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 2024.09.26 23:04:01 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 = 0.75 1.11 0.73 0.32 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 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 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 O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom 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 H 15Jun2001 local pseudopotential 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 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 = 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 = 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 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (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 0.196 0.504 0.566- 5 2.02 6 2.23 2 0.849 0.432 0.527- 9 1.79 8 1.97 3 0.854 0.048 0.421- 4 0.088 0.800 0.678- 5 0.074 0.504 0.492- 13 1.52 14 1.65 1 2.02 8 2.38 6 0.280 0.351 0.553- 18 1.40 1 2.23 7 0.925 0.268 0.376- 29 1.09 8 0.938 0.537 0.587- 22 1.57 24 1.64 23 1.64 2 1.97 5 2.38 9 0.778 0.394 0.641- 26 1.37 2 1.79 10 0.965 0.442 0.290- 11 0.979 0.795 0.843- 12 0.272 0.630 0.534- 13 0.097 0.627 0.486- 5 1.52 14 0.031 0.445 0.604- 5 1.65 15 0.077 0.437 0.354- 16 0.324 0.331 0.415- 17 0.188 0.256 0.533- 18 0.337 0.341 0.645- 6 1.40 19 0.041 0.805 0.343- 20 0.817 0.504 0.353- 21 0.077 0.263 0.270- 22 0.954 0.551 0.459- 8 1.57 23 0.989 0.436 0.653- 8 1.64 24 0.904 0.647 0.654- 8 1.64 25 0.683 0.466 0.680- 26 0.791 0.409 0.753- 9 1.37 27 0.712 0.270 0.652- 28 0.831 0.098 0.295- 29 0.914 0.213 0.447- 7 1.09 LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 0.0000000000, 0.0000000000) 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.195650230 0.503796340 0.565949760 0.848543830 0.432265460 0.527078430 0.854154110 0.048062630 0.421123640 0.088137960 0.799672630 0.678321150 0.074444770 0.503530280 0.492498970 0.280022820 0.351417530 0.553100620 0.924835080 0.268460230 0.376365730 0.937977600 0.536784930 0.587205050 0.777552380 0.393844270 0.640812640 0.965022540 0.442113820 0.289982200 0.978565370 0.794783030 0.843039890 0.272171250 0.630470210 0.533773560 0.096671270 0.627087320 0.485765130 0.031445030 0.444883150 0.604210000 0.076566940 0.436676940 0.354083690 0.324179160 0.331393170 0.415123460 0.188221220 0.255791020 0.533284460 0.336716050 0.341469210 0.644994420 0.041093090 0.804754870 0.342717900 0.817421130 0.503553730 0.353388480 0.077102100 0.263464930 0.270224490 0.954368280 0.550664670 0.459134180 0.988742420 0.435526430 0.653391760 0.903942910 0.647440960 0.654460020 0.682987450 0.465554860 0.680217430 0.790559290 0.408947060 0.752740790 0.712053140 0.269989240 0.651971220 0.831433140 0.097952570 0.294673710 0.913855090 0.212603450 0.446786070 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 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 Length of vectors 0.066666667 0.041666667 0.041666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.041667 0.000000 1.000000 0.000000 0.000000 0.041667 1.000000 0.000000 0.041667 0.041667 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47 number of dos NEDOS = 301 number of ions NIONS = 29 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 288000 max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657 dimension x,y,z NGX = 80 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120 support grid NGXF= 160 NGYF= 120 NGZF= 120 ions per type = 3 6 1 19 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 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. 24.46 19.57 19.57*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 -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= -0.514E-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 = 14.00 28.09 16.00 1.00 Ionic Valenz ZVAL = 5.00 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.75 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 64.0000 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 = 0.53E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 74.48 502.63 Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626 Thomas-Fermi vector in A = 1.517676 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 15 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 : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.04166667 0.00000000 0.250 0.00000000 0.00000000 0.04166667 0.250 0.00000000 0.04166667 0.04166667 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.19565023 0.50379634 0.56594976 0.84854383 0.43226546 0.52707843 0.85415411 0.04806263 0.42112364 0.08813796 0.79967263 0.67832115 0.07444477 0.50353028 0.49249897 0.28002282 0.35141753 0.55310062 0.92483508 0.26846023 0.37636573 0.93797760 0.53678493 0.58720505 0.77755238 0.39384427 0.64081264 0.96502254 0.44211382 0.28998220 0.97856537 0.79478303 0.84303989 0.27217125 0.63047021 0.53377356 0.09667127 0.62708732 0.48576513 0.03144503 0.44488315 0.60421000 0.07656694 0.43667694 0.35408369 0.32417916 0.33139317 0.41512346 0.18822122 0.25579102 0.53328446 0.33671605 0.34146921 0.64499442 0.04109309 0.80475487 0.34271790 0.81742113 0.50355373 0.35338848 0.07710210 0.26346493 0.27022449 0.95436828 0.55066467 0.45913418 0.98874242 0.43552643 0.65339176 0.90394291 0.64744096 0.65446002 0.68298745 0.46555486 0.68021743 0.79055929 0.40894706 0.75274079 0.71205314 0.26998924 0.65197122 0.83143314 0.09795257 0.29467371 0.91385509 0.21260345 0.44678607 position of ions in cartesian coordinates (Angst): 2.93475345 6.04555608 6.79139712 12.72815745 5.18718552 6.32494116 12.81231165 0.57675156 5.05348368 1.32206940 9.59607156 8.13985380 1.11667155 6.04236336 5.90998764 4.20034230 4.21701036 6.63720744 13.87252620 3.22152276 4.51638876 14.06966400 6.44141916 7.04646060 11.66328570 4.72613124 7.68975168 14.47533810 5.30536584 3.47978640 14.67848055 9.53739636 10.11647868 4.08256875 7.56564252 6.40528272 1.45006905 7.52504784 5.82918156 0.47167545 5.33859780 7.25052000 1.14850410 5.24012328 4.24900428 4.86268740 3.97671804 4.98148152 2.82331830 3.06949224 6.39941352 5.05074075 4.09763052 7.73993304 0.61639635 9.65705844 4.11261480 12.26131695 6.04264476 4.24066176 1.15653150 3.16157916 3.24269388 14.31552420 6.60797604 5.50961016 14.83113630 5.22631716 7.84070112 13.55914365 7.76929152 7.85352024 10.24481175 5.58665832 8.16260916 11.85838935 4.90736472 9.03288948 10.68079710 3.23987088 7.82365464 12.47149710 1.17543084 3.53608452 13.70782635 2.55124140 5.36143284 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 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 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 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 411357. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3190. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2431 Maximum index for augmentation-charges 4340 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) : 0.3483285E+03 (-0.1503292E+04) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2787.02531087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.99183831 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00657602 eigenvalues EBANDS = -271.14389093 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 348.32848283 eV energy without entropy = 348.33505885 energy(sigma->0) = 348.33067484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.3350322E+03 (-0.3227921E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2787.02531087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.99183831 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00626483 eigenvalues EBANDS = -606.18893628 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 13.29627833 eV energy without entropy = 13.29001350 energy(sigma->0) = 13.29419005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1013333E+03 (-0.9402030E+02) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2787.02531087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.99183831 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.01584766 eigenvalues EBANDS = -707.50008763 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.03698552 eV energy without entropy = -88.02113786 energy(sigma->0) = -88.03170296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 452 total energy-change (2. order) :-0.1107659E+02 (-0.1029277E+02) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2787.02531087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.99183831 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.04522665 eigenvalues EBANDS = -718.63775266 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.11357624 eV energy without entropy = -99.15880288 energy(sigma->0) = -99.12865179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.3821820E+00 (-0.3792579E+00) number of electron 64.0000051 magnetization augmentation part 0.7246042 magnetization Broyden mixing: rms(total) = 0.23230E+01 rms(broyden)= 0.23215E+01 rms(prec ) = 0.29122E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2787.02531087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.99183831 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.04624707 eigenvalues EBANDS = -719.02095511 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.49575827 eV energy without entropy = -99.54200534 energy(sigma->0) = -99.51117396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.8522728E+01 (-0.6055121E+01) number of electron 63.9999963 magnetization augmentation part -1.1945696 magnetization Broyden mixing: rms(total) = 0.34251E+01 rms(broyden)= 0.34229E+01 rms(prec ) = 0.44835E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3737 0.3737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2906.21813251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.91011506 PAW double counting = 2346.99246991 -2247.77514852 entropy T*S EENTRO = 0.00159913 eigenvalues EBANDS = -614.42242157 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -108.01848629 eV energy without entropy = -108.02008542 energy(sigma->0) = -108.01901934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) : 0.1539490E+02 (-0.1530288E+01) number of electron 64.0000041 magnetization augmentation part -0.1711769 magnetization Broyden mixing: rms(total) = 0.19502E+01 rms(broyden)= 0.19486E+01 rms(prec ) = 0.25716E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3508 0.3508 0.3508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2853.08902416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 68.80930741 PAW double counting = 2472.47969971 -2372.85157171 entropy T*S EENTRO = 0.03073786 eigenvalues EBANDS = -650.49576605 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.62358472 eV energy without entropy = -92.65432258 energy(sigma->0) = -92.63383068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) : 0.2930654E+01 (-0.5848313E+00) number of electron 64.0000028 magnetization augmentation part 0.0718455 magnetization Broyden mixing: rms(total) = 0.13748E+01 rms(broyden)= 0.13705E+01 rms(prec ) = 0.18447E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4025 0.6733 0.2671 0.2671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2854.89700801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 69.01959769 PAW double counting = 2588.31369802 -2488.71822637 entropy T*S EENTRO = -0.03615343 eigenvalues EBANDS = -645.86787046 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.69293034 eV energy without entropy = -89.65677691 energy(sigma->0) = -89.68087920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.2447572E+01 (-0.7477954E+00) number of electron 64.0000032 magnetization augmentation part -0.0921062 magnetization Broyden mixing: rms(total) = 0.10299E+01 rms(broyden)= 0.10268E+01 rms(prec ) = 0.13855E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6204 1.5086 0.4238 0.3504 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2857.07074775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 69.54611467 PAW double counting = 2762.82483059 -2663.22508464 entropy T*S EENTRO = -0.09700682 eigenvalues EBANDS = -641.71649687 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.24535861 eV energy without entropy = -87.14835179 energy(sigma->0) = -87.21302301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.2392631E+00 (-0.3176299E+00) number of electron 64.0000012 magnetization augmentation part -0.2623858 magnetization Broyden mixing: rms(total) = 0.10373E+01 rms(broyden)= 0.10343E+01 rms(prec ) = 0.14208E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6046 1.6622 0.4614 0.3612 0.3612 0.1768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2878.93419134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.91537678 PAW double counting = 3169.07403046 -3069.55260360 entropy T*S EENTRO = -0.08825133 eigenvalues EBANDS = -620.91348874 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.00609555 eV energy without entropy = -86.91784422 energy(sigma->0) = -86.97667844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) : 0.9187542E+00 (-0.3212760E+00) number of electron 64.0000019 magnetization augmentation part -0.0648067 magnetization Broyden mixing: rms(total) = 0.65621E+00 rms(broyden)= 0.65554E+00 rms(prec ) = 0.88989E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6443 1.8715 0.5239 0.5239 0.3813 0.3813 0.1835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2877.82384319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.95214342 PAW double counting = 3269.30548762 -3169.78122876 entropy T*S EENTRO = -0.03985221 eigenvalues EBANDS = -621.19308044 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.08734133 eV energy without entropy = -86.04748913 energy(sigma->0) = -86.07405726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1115745E+00 (-0.1745314E+00) number of electron 64.0000028 magnetization augmentation part -0.1606494 magnetization Broyden mixing: rms(total) = 0.53092E+00 rms(broyden)= 0.52812E+00 rms(prec ) = 0.75081E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6017 1.9207 0.6167 0.4452 0.4452 0.1855 0.2994 0.2994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2881.36698533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.16532828 PAW double counting = 3350.08940691 -3250.53107182 entropy T*S EENTRO = -0.07066708 eigenvalues EBANDS = -617.75481001 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.97576683 eV energy without entropy = -85.90509976 energy(sigma->0) = -85.95221114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.1209882E+00 (-0.1660568E+00) number of electron 64.0000022 magnetization augmentation part -0.0938831 magnetization Broyden mixing: rms(total) = 0.49035E+00 rms(broyden)= 0.48882E+00 rms(prec ) = 0.68295E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6211 1.9259 0.8572 0.6408 0.4099 0.4099 0.1899 0.2677 0.2677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2884.21566865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.32583936 PAW double counting = 3388.52548132 -3288.97575091 entropy T*S EENTRO = -0.03689125 eigenvalues EBANDS = -614.97082074 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.85477864 eV energy without entropy = -85.81788739 energy(sigma->0) = -85.84248156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.1536433E-01 (-0.1129378E+00) number of electron 64.0000021 magnetization augmentation part -0.2074069 magnetization Broyden mixing: rms(total) = 0.43646E+00 rms(broyden)= 0.43455E+00 rms(prec ) = 0.60644E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6713 1.7267 1.7267 0.5411 0.5411 0.4091 0.4091 0.3040 0.1917 0.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2886.84278077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.38036827 PAW double counting = 3402.71900767 -3303.17556052 entropy T*S EENTRO = -0.06533586 eigenvalues EBANDS = -612.37887397 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.87014297 eV energy without entropy = -85.80480711 energy(sigma->0) = -85.84836435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) : 0.9260547E-01 (-0.6853143E-02) number of electron 64.0000024 magnetization augmentation part -0.1408919 magnetization Broyden mixing: rms(total) = 0.13979E+00 rms(broyden)= 0.13924E+00 rms(prec ) = 0.19724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7237 1.9960 1.9960 0.5896 0.5896 0.6110 0.3892 0.3892 0.2860 0.1950 0.1950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2886.73973910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.34474806 PAW double counting = 3396.28110209 -3296.72273914 entropy T*S EENTRO = -0.04794035 eigenvalues EBANDS = -612.38600128 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.77753750 eV energy without entropy = -85.72959715 energy(sigma->0) = -85.76155738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.3388836E-02 (-0.3601297E-02) number of electron 64.0000023 magnetization augmentation part -0.1563140 magnetization Broyden mixing: rms(total) = 0.11576E+00 rms(broyden)= 0.11566E+00 rms(prec ) = 0.15785E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7156 2.0155 2.0155 0.7803 0.5651 0.5651 0.4557 0.3863 0.3863 0.3120 0.1949 0.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2888.25481065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.38983277 PAW double counting = 3397.40656309 -3297.84231765 entropy T*S EENTRO = -0.08207607 eigenvalues EBANDS = -610.89115004 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.78092634 eV energy without entropy = -85.69885026 energy(sigma->0) = -85.75356764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.2613413E-02 (-0.1749401E-02) number of electron 64.0000022 magnetization augmentation part -0.1368835 magnetization Broyden mixing: rms(total) = 0.12019E+00 rms(broyden)= 0.11936E+00 rms(prec ) = 0.16687E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7319 2.1682 1.7604 1.2755 0.5822 0.5822 0.6232 0.3904 0.3904 0.3107 0.3107 0.1946 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2889.00887936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.40729184 PAW double counting = 3396.00103798 -3296.43739805 entropy T*S EENTRO = -0.05770605 eigenvalues EBANDS = -610.18091832 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.78353975 eV energy without entropy = -85.72583370 energy(sigma->0) = -85.76430440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.8188694E-03 (-0.5073722E-03) number of electron 64.0000023 magnetization augmentation part -0.1383687 magnetization Broyden mixing: rms(total) = 0.43515E-01 rms(broyden)= 0.43404E-01 rms(prec ) = 0.66366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7746 2.0847 2.0847 1.6505 0.5726 0.5726 0.6758 0.6077 0.3859 0.3859 0.3301 0.3301 0.1946 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2889.69227768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.42836256 PAW double counting = 3393.28590531 -3293.72020561 entropy T*S EENTRO = -0.05807225 eigenvalues EBANDS = -609.52110316 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.78435862 eV energy without entropy = -85.72628637 energy(sigma->0) = -85.76500120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.7087569E-02 (-0.6958301E-03) number of electron 64.0000022 magnetization augmentation part -0.1629573 magnetization Broyden mixing: rms(total) = 0.93108E-01 rms(broyden)= 0.92753E-01 rms(prec ) = 0.12977E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8157 2.5357 2.2938 1.3534 1.1370 0.6071 0.6071 0.5270 0.5270 0.3860 0.3860 0.3350 0.3350 0.1946 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2890.87025791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.46280587 PAW double counting = 3385.65165159 -3286.08334844 entropy T*S EENTRO = -0.06627213 eigenvalues EBANDS = -608.37905739 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.79144619 eV energy without entropy = -85.72517406 energy(sigma->0) = -85.76935548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3217059E-02 (-0.1076326E-02) number of electron 64.0000023 magnetization augmentation part -0.1363642 magnetization Broyden mixing: rms(total) = 0.89490E-01 rms(broyden)= 0.89102E-01 rms(prec ) = 0.12484E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8218 2.7786 2.1892 1.3288 1.3288 0.7620 0.5934 0.5934 0.4601 0.4601 0.3886 0.3886 0.3334 0.3334 0.1946 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2891.31873604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.46333866 PAW double counting = 3379.73400716 -3280.16071032 entropy T*S EENTRO = -0.06900881 eigenvalues EBANDS = -607.93658611 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.79466324 eV energy without entropy = -85.72565443 energy(sigma->0) = -85.77166031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3435765E-03 (-0.8523573E-03) number of electron 64.0000022 magnetization augmentation part -0.1545896 magnetization Broyden mixing: rms(total) = 0.38729E-01 rms(broyden)= 0.38451E-01 rms(prec ) = 0.54679E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8735 2.9098 2.5793 1.5390 1.5390 0.9298 0.5892 0.5892 0.5670 0.5670 0.3883 0.3883 0.1946 0.1946 0.3530 0.3239 0.3239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2891.82678106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.47256052 PAW double counting = 3380.91027587 -3281.33803196 entropy T*S EENTRO = -0.06407702 eigenvalues EBANDS = -607.44198539 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.79500682 eV energy without entropy = -85.73092981 energy(sigma->0) = -85.77364782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.2998240E-02 (-0.2426128E-03) number of electron 64.0000022 magnetization augmentation part -0.1553231 magnetization Broyden mixing: rms(total) = 0.20221E-01 rms(broyden)= 0.20202E-01 rms(prec ) = 0.30389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8929 3.3108 2.5136 1.7363 1.2953 1.2953 0.5881 0.5881 0.6197 0.6197 0.3878 0.3878 0.1946 0.1946 0.4057 0.4057 0.3177 0.3177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2892.32524230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.48196045 PAW double counting = 3378.94352722 -3279.36941496 entropy T*S EENTRO = -0.06858226 eigenvalues EBANDS = -606.95328542 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.79800506 eV energy without entropy = -85.72942280 energy(sigma->0) = -85.77514431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1664534E-02 (-0.1112829E-03) number of electron 64.0000022 magnetization augmentation part -0.1519162 magnetization Broyden mixing: rms(total) = 0.19022E-01 rms(broyden)= 0.19017E-01 rms(prec ) = 0.26896E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9397 4.0114 2.4246 1.9785 1.3445 1.3445 0.7949 0.5885 0.5885 0.5948 0.5948 0.3877 0.3877 0.4662 0.1946 0.1946 0.3856 0.3166 0.3166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2892.56870021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.48398621 PAW double counting = 3379.64492700 -3280.07028018 entropy T*S EENTRO = -0.06477724 eigenvalues EBANDS = -606.71785739 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.79966960 eV energy without entropy = -85.73489235 energy(sigma->0) = -85.77807718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.1041698E-02 (-0.4000641E-04) number of electron 64.0000022 magnetization augmentation part -0.1488382 magnetization Broyden mixing: rms(total) = 0.80569E-02 rms(broyden)= 0.79580E-02 rms(prec ) = 0.11516E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9955 4.6715 2.5462 2.0292 1.4655 1.4655 0.9398 0.7253 0.7253 0.5885 0.5885 0.5219 0.3877 0.3877 0.4654 0.1946 0.1946 0.3847 0.3163 0.3163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2892.76508690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.48541073 PAW double counting = 3379.56384204 -3279.98880741 entropy T*S EENTRO = -0.06590637 eigenvalues EBANDS = -606.52319561 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.80071129 eV energy without entropy = -85.73480492 energy(sigma->0) = -85.77874250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 392 total energy-change (2. order) :-0.9582447E-03 (-0.1402155E-04) number of electron 64.0000022 magnetization augmentation part -0.1501244 magnetization Broyden mixing: rms(total) = 0.35702E-02 rms(broyden)= 0.35637E-02 rms(prec ) = 0.52882E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0596 5.5024 2.8589 2.2270 1.4815 1.4815 1.0112 1.0112 0.7069 0.5884 0.5884 0.5499 0.5499 0.3877 0.3877 0.1946 0.1946 0.4523 0.3854 0.3163 0.3163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2892.89005304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.48589329 PAW double counting = 3380.02934247 -3280.45426965 entropy T*S EENTRO = -0.06706297 eigenvalues EBANDS = -606.39855186 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.80166954 eV energy without entropy = -85.73460657 energy(sigma->0) = -85.77931521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.6270359E-03 (-0.1626035E-04) number of electron 64.0000022 magnetization augmentation part -0.1502432 magnetization Broyden mixing: rms(total) = 0.60508E-02 rms(broyden)= 0.60457E-02 rms(prec ) = 0.88092E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1059 6.0072 2.9155 2.3523 1.9380 1.3172 1.3172 0.9378 0.9378 0.5889 0.5889 0.6154 0.1946 0.1946 0.3877 0.3877 0.5353 0.4954 0.4954 0.3842 0.3164 0.3164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2892.97991177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.48518857 PAW double counting = 3380.88320666 -3281.30828857 entropy T*S EENTRO = -0.06559770 eigenvalues EBANDS = -606.30992599 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.80229657 eV energy without entropy = -85.73669888 energy(sigma->0) = -85.78043068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 360 total energy-change (2. order) :-0.3215911E-03 (-0.1752707E-04) number of electron 64.0000022 magnetization augmentation part -0.1497727 magnetization Broyden mixing: rms(total) = 0.69705E-02 rms(broyden)= 0.69617E-02 rms(prec ) = 0.98407E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1634 6.4986 3.4367 2.4598 2.0639 1.4293 1.4293 1.0027 1.0027 0.7204 0.7204 0.5883 0.5883 0.1946 0.1946 0.3877 0.3877 0.5014 0.5014 0.4682 0.3851 0.3164 0.3164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2893.02528053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.48529420 PAW double counting = 3380.63957785 -3281.06447184 entropy T*S EENTRO = -0.06732103 eigenvalues EBANDS = -606.26344902 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.80261816 eV energy without entropy = -85.73529713 energy(sigma->0) = -85.78017782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1955561E-03 (-0.4653505E-05) number of electron 64.0000022 magnetization augmentation part -0.1502852 magnetization Broyden mixing: rms(total) = 0.87313E-03 rms(broyden)= 0.85204E-03 rms(prec ) = 0.12313E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2135 6.9214 3.7414 2.6048 2.2180 1.5298 1.5298 1.0543 1.0543 0.9132 0.7668 0.7464 0.5884 0.5884 0.1946 0.1946 0.3877 0.3877 0.5012 0.5012 0.4675 0.3851 0.3164 0.3164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2893.05540715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.48509385 PAW double counting = 3380.73740824 -3281.16240834 entropy T*S EENTRO = -0.06677920 eigenvalues EBANDS = -606.23375334 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.80281372 eV energy without entropy = -85.73603452 energy(sigma->0) = -85.78055399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 360 total energy-change (2. order) :-0.1282814E-03 (-0.1545126E-05) number of electron 64.0000022 magnetization augmentation part -0.1508086 magnetization Broyden mixing: rms(total) = 0.25000E-02 rms(broyden)= 0.24931E-02 rms(prec ) = 0.34908E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2726 7.3804 4.2439 2.7982 2.3828 1.8725 1.3583 1.3583 1.0248 1.0248 0.7900 0.7900 0.5884 0.5884 0.6870 0.1946 0.1946 0.3877 0.3877 0.5019 0.5019 0.4698 0.3850 0.3164 0.3164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2893.07849622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.48541732 PAW double counting = 3380.57313145 -3280.99816753 entropy T*S EENTRO = -0.06658167 eigenvalues EBANDS = -606.21127758 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.80294200 eV energy without entropy = -85.73636033 energy(sigma->0) = -85.78074811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 305 total energy-change (2. order) :-0.5513915E-04 (-0.4656778E-06) number of electron 64.0000022 magnetization augmentation part -0.1504652 magnetization Broyden mixing: rms(total) = 0.75534E-03 rms(broyden)= 0.75232E-03 rms(prec ) = 0.10584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3187 7.6301 4.6341 2.8256 2.4429 1.8579 1.8579 1.3232 1.3232 0.9666 0.9666 0.8098 0.8098 0.5884 0.5884 0.6869 0.1946 0.1946 0.3877 0.3877 0.5015 0.5015 0.4698 0.3850 0.3164 0.3164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2893.08061251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.48524181 PAW double counting = 3380.47635300 -3280.90135842 entropy T*S EENTRO = -0.06655064 eigenvalues EBANDS = -606.20910260 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.80299714 eV energy without entropy = -85.73644650 energy(sigma->0) = -85.78081359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 267 total energy-change (2. order) :-0.2902800E-04 (-0.3014066E-06) number of electron 64.0000022 magnetization augmentation part -0.1503437 magnetization Broyden mixing: rms(total) = 0.26754E-03 rms(broyden)= 0.26255E-03 rms(prec ) = 0.37862E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3672 7.9015 5.2342 3.2278 2.6503 2.0669 1.6205 1.4686 1.1999 1.0993 1.0993 0.8615 0.8615 0.5884 0.5884 0.7125 0.7125 0.1946 0.1946 0.3877 0.3877 0.5015 0.5015 0.4697 0.3850 0.3164 0.3164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2893.08146793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.48509424 PAW double counting = 3380.46107351 -3280.88604335 entropy T*S EENTRO = -0.06666660 eigenvalues EBANDS = -606.20804827 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.80302617 eV energy without entropy = -85.73635957 energy(sigma->0) = -85.78080397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 267 total energy-change (2. order) :-0.1287310E-04 (-0.1294405E-06) number of electron 64.0000022 magnetization augmentation part -0.1502828 magnetization Broyden mixing: rms(total) = 0.64147E-03 rms(broyden)= 0.64068E-03 rms(prec ) = 0.89600E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3959 8.0867 5.5408 3.4526 2.5932 2.2282 1.6613 1.6613 1.2711 1.2711 1.0152 1.0152 0.8246 0.8246 0.5884 0.5884 0.7063 0.7063 0.1946 0.1946 0.3877 0.3877 0.5015 0.5015 0.4698 0.3850 0.3164 0.3164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2893.08299045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.48507087 PAW double counting = 3380.45268917 -3280.87765465 entropy T*S EENTRO = -0.06666757 eigenvalues EBANDS = -606.20651862 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.80303904 eV energy without entropy = -85.73637147 energy(sigma->0) = -85.78081652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 280 total energy-change (2. order) :-0.4232591E-05 (-0.7878048E-07) number of electron 64.0000022 magnetization augmentation part -0.1502828 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1155.84704078 -Hartree energ DENC = -2893.08491471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.48510463 PAW double counting = 3380.48839546 -3280.91337828 entropy T*S EENTRO = -0.06664721 eigenvalues EBANDS = -606.20463538 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.80304328 eV energy without entropy = -85.73639606 energy(sigma->0) = -85.78082754 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.0533 2 -72.8389 3 -73.5619 4 -96.0741 5 -93.7881 6 -94.2284 7 -95.4924 8 -95.2956 9 -92.9496 10 -79.5374 11 -39.8478 12 -41.0013 13 -40.7781 14 -44.5359 15 -40.9428 16 -40.0371 17 -39.9428 18 -41.9761 19 -40.0844 20 -41.5629 21 -40.2955 22 -42.3078 23 -43.5926 24 -41.8927 25 -38.7900 26 -40.6994 27 -39.0756 28 -40.8728 29 -46.1373 E-fermi : -4.6684 XC(G=0): -2.3008 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.839 16.617 0.001 0.000 0.002 0.002 0.004 0.002 16.617 19.954 0.001 0.001 0.002 0.003 0.005 0.002 0.001 0.001 -7.258 0.006 -0.011 -10.046 0.009 -0.017 0.000 0.001 0.006 -7.221 0.006 0.009 -9.990 0.009 0.002 0.002 -0.011 0.006 -7.256 -0.017 0.009 -10.044 0.002 0.003 -10.046 0.009 -0.017 -13.255 0.014 -0.025 0.004 0.005 0.009 -9.990 0.009 0.014 -13.169 0.014 0.002 0.002 -0.017 0.009 -10.044 -0.025 0.014 -13.252 total augmentation occupancy for first ion, spin component: 1 3.881 -1.157 -0.189 -0.240 -0.120 0.043 0.053 0.061 -1.157 0.516 0.156 0.253 0.017 -0.023 -0.038 -0.033 -0.189 0.156 1.352 0.065 -0.186 -0.156 -0.002 0.022 -0.240 0.253 0.065 1.606 0.157 -0.002 -0.111 -0.028 -0.120 0.017 -0.186 0.157 1.541 0.023 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------------------------------------------------------------------------------------- Total -24.5437454 -26.4315391 -11.8636598 -2.9212304 -10.4730931 1.9084931 in kB -18.2052928 -19.6055615 -8.7998550 -2.1668190 -7.7684039 1.4156224 external PRESSURE = -15.5369031 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.115E+03 -.368E+02 -.499E+02 0.113E+03 0.399E+02 0.574E+02 0.433E+01 -.378E+01 -.879E+01 0.251E-03 -.197E-03 0.514E-04 0.102E+03 0.924E+01 0.282E+02 -.976E+02 -.115E+02 -.439E+02 -.294E+01 0.335E+01 0.173E+02 -.304E-03 -.215E-03 0.411E-03 0.442E+02 0.745E+02 -.302E+00 -.435E+02 -.793E+02 0.897E+01 -.109E+01 0.701E+01 -.123E+02 -.322E-03 -.123E-03 -.748E-04 -.258E+02 -.476E+02 -.350E+02 0.293E+02 0.484E+02 0.332E+02 -.486E+01 -.119E+01 0.289E+01 -.106E-03 0.101E-03 0.869E-04 -.392E+02 -.135E+02 0.362E+02 0.423E+02 0.138E+02 -.346E+02 0.270E+01 -.182E-01 -.438E+01 0.141E-03 -.137E-03 0.158E-03 -.745E+02 0.486E+02 -.767E+00 0.760E+02 -.509E+02 0.200E+01 -.608E+01 0.313E+01 -.597E+01 0.660E-04 -.758E-04 -.120E-04 0.955E+01 0.471E+02 0.770E+02 -.824E+01 -.519E+02 -.702E+02 0.286E+01 0.177E+02 -.225E+02 -.394E-03 -.109E-02 0.475E-03 0.137E+02 -.890E+02 -.793E+02 -.196E+02 0.887E+02 0.760E+02 0.120E+01 -.161E+01 0.281E+01 -.298E-03 -.100E-03 0.132E-03 0.102E+03 0.369E+02 -.626E+02 -.104E+03 -.356E+02 0.697E+02 -.297E+01 -.254E+01 -.878E+01 -.915E-04 -.120E-03 0.307E-04 0.126E+02 -.372E+02 0.172E+03 -.127E+02 0.406E+02 -.176E+03 -.889E+00 -.549E+01 0.676E+01 -.632E-04 0.320E-04 -.527E-04 0.548E+01 -.657E+01 -.153E+02 -.451E+01 0.659E+01 0.141E+02 0.336E+00 -.808E-03 -.439E+00 -.863E-04 -.422E-05 0.694E-04 -.296E+02 -.261E+02 0.377E+01 0.281E+02 0.241E+02 -.335E+01 -.352E+00 -.463E+00 0.110E+00 0.225E-04 -.351E-04 -.381E-05 -.139E+02 -.406E+02 0.110E+02 0.142E+02 0.435E+02 -.113E+02 -.875E+00 -.261E+01 0.198E+00 0.371E-04 -.159E-04 -.150E-04 -.188E+02 0.189E+02 -.247E+02 0.223E+02 -.198E+02 0.233E+02 -.172E+01 0.110E+01 -.275E-01 -.140E-04 -.499E-04 0.236E-04 -.333E+02 0.593E+01 0.234E+02 0.323E+02 -.571E+01 -.235E+02 -.197E+00 0.649E+00 0.126E+01 0.144E-03 -.263E-04 0.556E-04 -.214E+02 0.901E+01 0.246E+02 0.213E+02 -.868E+01 -.237E+02 -.564E+00 0.270E+00 0.170E+01 0.964E-05 -.337E-04 -.186E-04 -.390E+00 0.290E+02 -.469E+00 0.114E+01 -.285E+02 0.930E+00 0.132E+01 0.107E+01 0.357E+00 0.144E-04 -.160E-04 -.155E-04 -.281E+02 0.895E+01 -.267E+02 0.315E+02 -.946E+01 0.311E+02 -.225E+01 0.271E+00 -.295E+01 0.270E-04 -.761E-05 0.543E-05 -.480E+01 -.979E+01 0.114E+02 0.475E+01 0.980E+01 -.111E+02 0.164E-01 -.184E-01 0.935E-01 -.545E-04 0.959E-04 -.354E-04 0.317E+02 -.161E+02 0.225E+02 -.308E+02 0.154E+02 -.218E+02 0.106E+00 -.819E-01 0.138E+00 -.887E-04 0.304E-04 0.488E-04 -.201E+02 0.166E+02 0.197E+02 0.189E+02 -.169E+02 -.191E+02 -.319E+00 -.605E-01 0.265E+00 0.620E-04 -.106E-03 0.187E-04 0.853E+01 -.304E+02 0.231E+02 -.861E+01 0.309E+02 -.257E+02 0.481E+00 -.299E+00 0.271E+01 -.706E-04 0.234E-04 0.787E-04 -.364E+01 0.210E+02 -.444E+02 0.193E+00 -.226E+02 0.492E+02 0.616E+00 0.199E+01 -.232E+01 -.421E-04 -.381E-04 0.126E-04 0.164E+02 -.319E+02 -.221E+02 -.163E+02 0.326E+02 0.227E+02 0.895E+00 -.192E+01 -.118E+01 -.108E-03 0.178E-04 0.279E-04 0.346E+02 -.136E+02 -.140E+02 -.348E+02 0.140E+02 0.133E+02 0.151E+01 -.799E+00 -.696E+00 0.121E-04 -.258E-04 0.271E-04 0.922E+01 0.753E-01 -.438E+02 -.726E+01 0.655E+00 0.501E+02 -.468E-01 -.506E+00 -.365E+01 -.486E-04 -.877E-05 -.222E-04 0.263E+02 0.250E+02 -.102E+02 -.256E+02 -.246E+02 0.966E+01 0.107E+01 0.138E+01 -.247E+00 0.111E-05 -.530E-04 -.727E-05 0.177E+02 0.413E+01 0.351E+02 -.170E+02 -.496E+01 -.328E+02 0.347E+00 -.170E+00 0.105E+01 0.240E-04 -.288E-03 0.465E-03 0.136E+01 0.239E+02 -.171E+02 -.490E+01 -.388E+02 0.360E+02 0.106E+01 0.393E+01 -.461E+01 -.176E-03 -.425E-03 0.572E-04 ----------------------------------------------------------------------------------------------- 0.631E+01 -.203E+02 0.412E+02 -.151E-13 0.355E-13 -.213E-13 -.631E+01 0.203E+02 -.412E+02 -.146E-02 -.289E-02 0.198E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.93475 6.04556 6.79140 1.861707 -0.695467 -1.267423 12.72816 5.18719 6.32494 1.034177 1.124462 1.558744 12.81231 0.57675 5.05348 -0.427670 2.193901 -3.582819 1.32207 9.59607 8.13985 -1.349778 -0.374828 1.116115 1.11667 6.04236 5.90999 5.782155 0.291712 -2.803530 4.20034 4.21701 6.63721 -4.625661 0.844630 -4.735100 13.87253 3.22152 4.51639 4.167306 12.948175 -15.742755 14.06966 6.44142 7.04646 -4.689901 -1.896961 -0.457339 11.66329 4.72613 7.68975 -4.549085 -1.235377 -1.682284 14.47534 5.30537 3.47979 -0.932294 -2.043945 2.107827 14.67848 9.53740 10.11648 1.313936 0.022385 -1.720949 4.08257 7.56564 6.40528 -1.816590 -2.462814 0.529167 1.45007 7.52505 5.82918 -0.585262 0.277015 -0.099530 0.47168 5.33860 7.25052 1.758542 0.186394 -1.492652 1.14850 5.24012 4.24900 -1.217983 0.867580 1.252568 4.86269 3.97672 4.98148 -0.635791 0.594826 2.659932 2.82332 3.06949 6.39941 2.073366 1.525275 0.817823 5.05074 4.09763 7.73993 1.144554 -0.242741 1.421333 0.61640 9.65706 4.11261 -0.034131 -0.001171 0.423004 12.26132 6.04264 4.24066 1.083344 -0.692000 0.818858 1.15653 3.16158 3.24269 -1.487056 -0.282584 0.919079 14.31552 6.60798 5.50961 0.406183 0.171041 0.059885 14.83114 5.22632 7.84070 -2.827333 0.353437 2.450531 13.55914 7.76929 7.85352 1.009285 -1.133560 -0.569309 10.24481 5.58666 8.16261 1.321159 -0.392348 -1.447484 11.85839 4.90736 9.03289 1.908505 0.223736 2.663698 10.68080 3.23987 7.82365 1.815207 1.738523 -0.776134 12.47150 1.17543 3.53608 0.982990 -1.005518 3.340441 13.70783 2.55124 5.36143 -2.483879 -10.903780 14.238303 ----------------------------------------------------------------------------------- total drift: 0.000959 0.001017 -0.011328 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -85.8030432751 eV energy without entropy= -85.7363960630 energy(sigma->0) = -85.78082754 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.064 1.752 0.003 2.818 2 1.041 1.886 0.006 2.933 3 1.126 1.603 0.001 2.730 4 0.955 0.434 0.003 1.391 5 0.754 0.837 0.115 1.706 6 0.704 0.798 0.071 1.574 7 0.845 0.746 0.090 1.681 8 0.704 0.810 0.155 1.669 9 0.680 0.930 0.134 1.744 10 1.326 2.546 0.001 3.873 11 0.103 0.000 0.000 0.103 12 0.094 0.000 0.000 0.094 13 0.141 0.001 0.000 0.141 14 0.142 0.003 0.000 0.144 15 0.104 0.001 0.000 0.105 16 0.120 0.000 0.000 0.120 17 0.121 0.000 0.000 0.122 18 0.156 0.001 0.000 0.157 19 0.100 0.000 0.000 0.100 20 0.085 0.000 0.000 0.086 21 0.099 0.000 0.000 0.099 22 0.134 0.001 0.000 0.135 23 0.151 0.002 0.000 0.152 24 0.126 0.001 0.000 0.127 25 0.129 0.000 0.000 0.130 26 0.162 0.001 0.000 0.163 27 0.123 0.000 0.000 0.123 28 0.099 0.000 0.000 0.099 29 0.210 0.002 0.000 0.212 -------------------------------------------------- tot 11.60 12.35 0.58 24.53 total amount of memory used by VASP MPI-rank0 411357. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3190. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 29.610 User time (sec): 28.078 System time (sec): 1.531 Elapsed time (sec): 29.715 Maximum memory used (kb): 1227268. Average memory used (kb): N/A Minor page faults: 192561 Major page faults: 0 Voluntary context switches: 410