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 23:05:37 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 0.188 0.507 0.566- 5 1.99 6 2.22 2 0.856 0.427 0.521- 9 1.81 8 2.00 3 0.887 0.008 0.421- 4 0.060 0.817 0.701- 5 0.069 0.507 0.493- 13 1.52 14 1.68 1 1.99 8 2.23 6 0.274 0.357 0.555- 18 1.41 1 2.22 7 0.948 0.253 0.372- 29 1.28 8 0.944 0.534 0.587- 22 1.57 14 1.60 24 1.65 23 1.66 2 2.00 5 2.23 9 0.786 0.390 0.639- 26 1.39 2 1.81 10 0.901 0.527 0.284- 11 0.960 0.800 0.859- 12 0.260 0.637 0.524- 13 0.092 0.630 0.485- 5 1.52 14 0.023 0.448 0.606- 23 0.74 8 1.60 5 1.68 15 0.070 0.439 0.352- 16 0.317 0.334 0.415- 17 0.182 0.258 0.535- 18 0.332 0.344 0.646- 6 1.41 19 0.014 0.822 0.337- 20 0.824 0.494 0.356- 21 0.101 0.257 0.265- 22 0.960 0.548 0.459- 8 1.57 23 0.996 0.432 0.654- 14 0.74 8 1.66 24 0.910 0.645 0.655- 8 1.65 25 0.691 0.461 0.680- 26 0.795 0.405 0.753- 9 1.39 27 0.717 0.266 0.653- 28 0.852 0.077 0.288- 29 0.954 0.177 0.446- 7 1.28 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) 0.188068380 0.506650080 0.565954110 0.855885800 0.427030680 0.521392270 0.887402290 0.008245860 0.421240990 0.059772060 0.816682360 0.701092600 0.069421940 0.507295600 0.492517820 0.274221480 0.357036020 0.554953760 0.948162850 0.253438610 0.372373620 0.943502550 0.533864790 0.587135720 0.785985750 0.389567970 0.638661290 0.900625610 0.527340790 0.284474680 0.959724250 0.799836060 0.859114070 0.260305310 0.637486990 0.524388490 0.091597260 0.630492200 0.485139130 0.023396800 0.447887510 0.605617390 0.070104760 0.439183030 0.352152580 0.316983000 0.334132240 0.414679670 0.182305910 0.257837050 0.534688210 0.332300820 0.344148650 0.646316060 0.013670840 0.822217650 0.336603130 0.824131080 0.494213470 0.355661480 0.101426250 0.257404600 0.264882700 0.959943810 0.548250470 0.458584280 0.995747700 0.432093190 0.654020080 0.910166050 0.645418490 0.655272690 0.691291380 0.460789470 0.680298180 0.795255820 0.404950760 0.752786180 0.717038980 0.265997350 0.652605210 0.851963470 0.076816450 0.288215810 0.954033530 0.176556110 0.445596630 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) 0.18806838 0.50665008 0.56595411 0.85588580 0.42703068 0.52139227 0.88740229 0.00824586 0.42124099 0.05977206 0.81668236 0.70109260 0.06942194 0.50729560 0.49251782 0.27422148 0.35703602 0.55495376 0.94816285 0.25343861 0.37237362 0.94350255 0.53386479 0.58713572 0.78598575 0.38956797 0.63866129 0.90062561 0.52734079 0.28447468 0.95972425 0.79983606 0.85911407 0.26030531 0.63748699 0.52438849 0.09159726 0.63049220 0.48513913 0.02339680 0.44788751 0.60561739 0.07010476 0.43918303 0.35215258 0.31698300 0.33413224 0.41467967 0.18230591 0.25783705 0.53468821 0.33230082 0.34414865 0.64631606 0.01367084 0.82221765 0.33660313 0.82413108 0.49421347 0.35566148 0.10142625 0.25740460 0.26488270 0.95994381 0.54825047 0.45858428 0.99574770 0.43209319 0.65402008 0.91016605 0.64541849 0.65527269 0.69129138 0.46078947 0.68029818 0.79525582 0.40495076 0.75278618 0.71703898 0.26599735 0.65260521 0.85196347 0.07681645 0.28821581 0.95403353 0.17655611 0.44559663 position of ions in cartesian coordinates (Angst): 2.82102570 6.07980096 6.79144932 12.83828700 5.12436816 6.25670724 13.31103435 0.09895032 5.05489188 0.89658090 9.80018832 8.41311120 1.04132910 6.08754720 5.91021384 4.11332220 4.28443224 6.65944512 14.22244275 3.04126332 4.46848344 14.15253825 6.40637748 7.04562864 11.78978625 4.67481564 7.66393548 13.50938415 6.32808948 3.41369616 14.39586375 9.59803272 10.30936884 3.90457965 7.64984388 6.29266188 1.37395890 7.56590640 5.82166956 0.35095200 5.37465012 7.26740868 1.05157140 5.27019636 4.22583096 4.75474500 4.00958688 4.97615604 2.73458865 3.09404460 6.41625852 4.98451230 4.12978380 7.75579272 0.20506260 9.86661180 4.03923756 12.36196620 5.93056164 4.26793776 1.52139375 3.08885520 3.17859240 14.39915715 6.57900564 5.50301136 14.93621550 5.18511828 7.84824096 13.65249075 7.74502188 7.86327228 10.36937070 5.52947364 8.16357816 11.92883730 4.85940912 9.03343416 10.75558470 3.19196820 7.83126252 12.77945205 0.92179740 3.45858972 14.31050295 2.11867332 5.34715956 -------------------------------------------------------------------------------------------------------- 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 411360. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3193. 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 2439 Maximum index for augmentation-charges 4330 (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) : 0.3442834E+03 (-0.1505430E+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 = 1095.31999183 -Hartree energ DENC = -2728.62665211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.80026076 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00456478 eigenvalues EBANDS = -272.88018601 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 344.28336080 eV energy without entropy = 344.27879602 energy(sigma->0) = 344.28183921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.3331368E+03 (-0.3207686E+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 = 1095.31999183 -Hartree energ DENC = -2728.62665211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.80026076 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00342810 eigenvalues EBANDS = -606.01580367 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 11.14660645 eV energy without entropy = 11.14317835 energy(sigma->0) = 11.14546375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1017376E+03 (-0.9474820E+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 = 1095.31999183 -Hartree energ DENC = -2728.62665211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.80026076 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.04633041 eigenvalues EBANDS = -707.79633888 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59102644 eV energy without entropy = -90.63735685 energy(sigma->0) = -90.60646991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.1021290E+02 (-0.9282117E+01) 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 = 1095.31999183 -Hartree energ DENC = -2728.62665211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.80026076 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.06484878 eigenvalues EBANDS = -718.02775876 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.80392795 eV energy without entropy = -100.86877673 energy(sigma->0) = -100.82554421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 523 total energy-change (2. order) :-0.3809891E+00 (-0.3783462E+00) number of electron 63.9999994 magnetization augmentation part 0.6852741 magnetization Broyden mixing: rms(total) = 0.22229E+01 rms(broyden)= 0.22215E+01 rms(prec ) = 0.27769E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2728.62665211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.80026076 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.06567357 eigenvalues EBANDS = -718.40957269 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.18491710 eV energy without entropy = -101.25059066 energy(sigma->0) = -101.20680828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5322546E+01 (-0.5587560E+01) number of electron 63.9999983 magnetization augmentation part -1.2075788 magnetization Broyden mixing: rms(total) = 0.33109E+01 rms(broyden)= 0.33080E+01 rms(prec ) = 0.43207E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3680 0.3680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2843.43538139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.50085506 PAW double counting = 2335.61138205 -2236.32726542 entropy T*S EENTRO = 0.04331914 eigenvalues EBANDS = -614.86635612 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.50746343 eV energy without entropy = -106.55078257 energy(sigma->0) = -106.52190314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) : 0.1344332E+02 (-0.9302070E+00) number of electron 63.9999984 magnetization augmentation part -0.1211120 magnetization Broyden mixing: rms(total) = 0.15811E+01 rms(broyden)= 0.15777E+01 rms(prec ) = 0.20396E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3944 0.3944 0.3944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2793.71342634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 68.48430749 PAW double counting = 2457.68028682 -2357.99138836 entropy T*S EENTRO = -0.06010822 eigenvalues EBANDS = -649.42979635 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.06414170 eV energy without entropy = -93.00403348 energy(sigma->0) = -93.04410563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) : 0.1506631E+01 (-0.8238272E+00) number of electron 63.9999985 magnetization augmentation part 0.1737303 magnetization Broyden mixing: rms(total) = 0.13636E+01 rms(broyden)= 0.13609E+01 rms(prec ) = 0.18532E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4862 0.9037 0.2774 0.2774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2795.04295646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 68.79650795 PAW double counting = 2606.61012856 -2506.94454389 entropy T*S EENTRO = -0.02121110 eigenvalues EBANDS = -646.92141903 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.55751072 eV energy without entropy = -91.53629961 energy(sigma->0) = -91.55044035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) : 0.1541457E+01 (-0.6625067E+00) number of electron 63.9999986 magnetization augmentation part -0.1554426 magnetization Broyden mixing: rms(total) = 0.13398E+01 rms(broyden)= 0.13373E+01 rms(prec ) = 0.18391E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6542 1.5667 0.5391 0.2947 0.2163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2800.53428037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 69.52322329 PAW double counting = 2841.38514361 -2741.75134807 entropy T*S EENTRO = 0.03851169 eigenvalues EBANDS = -640.64328735 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.01605393 eV energy without entropy = -90.05456562 energy(sigma->0) = -90.02889116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1407032E+01 (-0.1388725E+00) number of electron 63.9999980 magnetization augmentation part -0.3042361 magnetization Broyden mixing: rms(total) = 0.13374E+01 rms(broyden)= 0.13329E+01 rms(prec ) = 0.17759E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6502 1.7839 0.6490 0.3273 0.3273 0.1633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2820.84435951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.74505731 PAW double counting = 3193.46561777 -3093.89564234 entropy T*S EENTRO = -0.04508549 eigenvalues EBANDS = -620.00059288 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.60902188 eV energy without entropy = -88.56393639 energy(sigma->0) = -88.59399338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.2584931E+00 (-0.4494438E+00) number of electron 63.9999986 magnetization augmentation part -0.0714309 magnetization Broyden mixing: rms(total) = 0.83448E+00 rms(broyden)= 0.83310E+00 rms(prec ) = 0.11615E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5930 1.8221 0.6202 0.3499 0.3499 0.2345 0.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2820.83252359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.90765699 PAW double counting = 3294.06709786 -3194.44099298 entropy T*S EENTRO = -0.05767221 eigenvalues EBANDS = -619.96007810 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.35052877 eV energy without entropy = -88.29285656 energy(sigma->0) = -88.33130470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.4622545E+00 (-0.3109452E+00) number of electron 63.9999988 magnetization augmentation part -0.1107459 magnetization Broyden mixing: rms(total) = 0.62089E+00 rms(broyden)= 0.62044E+00 rms(prec ) = 0.84938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5908 1.9720 0.5900 0.4308 0.4308 0.2721 0.2721 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2822.88060372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.98783622 PAW double counting = 3347.48300555 -3247.89263041 entropy T*S EENTRO = -0.02503457 eigenvalues EBANDS = -617.52683060 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.88827428 eV energy without entropy = -87.86323971 energy(sigma->0) = -87.87992942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.2090056E+00 (-0.6181146E-01) number of electron 63.9999987 magnetization augmentation part -0.0777355 magnetization Broyden mixing: rms(total) = 0.23886E+00 rms(broyden)= 0.23696E+00 rms(prec ) = 0.31707E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5913 1.9383 0.5953 0.5953 0.5044 0.3604 0.2844 0.2844 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2825.12439958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.08341664 PAW double counting = 3395.41238388 -3295.80238224 entropy T*S EENTRO = -0.06402364 eigenvalues EBANDS = -615.15024700 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.67926868 eV energy without entropy = -87.61524504 energy(sigma->0) = -87.65792747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) : 0.1696451E-01 (-0.1600721E-01) number of electron 63.9999985 magnetization augmentation part -0.1995874 magnetization Broyden mixing: rms(total) = 0.25519E+00 rms(broyden)= 0.25401E+00 rms(prec ) = 0.34167E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6437 1.9214 1.1497 0.6411 0.6411 0.3765 0.3765 0.2597 0.2597 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2828.69635512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.19860364 PAW double counting = 3410.38960312 -3310.79013409 entropy T*S EENTRO = -0.06027266 eigenvalues EBANDS = -611.66973232 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.66230417 eV energy without entropy = -87.60203151 energy(sigma->0) = -87.64221328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1815628E-01 (-0.1961381E-01) number of electron 63.9999986 magnetization augmentation part -0.1130234 magnetization Broyden mixing: rms(total) = 0.30179E+00 rms(broyden)= 0.30072E+00 rms(prec ) = 0.41727E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7105 1.9720 1.9720 0.6269 0.6269 0.4470 0.3864 0.3864 0.1681 0.2594 0.2594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2828.92810491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.18427951 PAW double counting = 3415.29992705 -3315.68593416 entropy T*S EENTRO = -0.07724176 eigenvalues EBANDS = -611.43936944 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.68046045 eV energy without entropy = -87.60321869 energy(sigma->0) = -87.65471320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) : 0.3567321E-01 (-0.1166199E-01) number of electron 63.9999986 magnetization augmentation part -0.1816216 magnetization Broyden mixing: rms(total) = 0.10568E+00 rms(broyden)= 0.10475E+00 rms(prec ) = 0.13512E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7062 1.9485 1.9485 0.8687 0.5842 0.5842 0.3777 0.3777 0.3892 0.1681 0.2609 0.2609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2830.99911392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.21110870 PAW double counting = 3412.65271974 -3313.03387974 entropy T*S EENTRO = -0.06763488 eigenvalues EBANDS = -609.37397041 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.64478724 eV energy without entropy = -87.57715236 energy(sigma->0) = -87.62224228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.3884139E-02 (-0.1467091E-02) number of electron 63.9999985 magnetization augmentation part -0.1705333 magnetization Broyden mixing: rms(total) = 0.81942E-01 rms(broyden)= 0.81486E-01 rms(prec ) = 0.11099E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7304 2.1389 1.6340 1.1924 0.7031 0.7031 0.4725 0.4725 0.3793 0.3793 0.1681 0.2609 0.2609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2831.77644442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.23530571 PAW double counting = 3413.48699739 -3313.86202441 entropy T*S EENTRO = -0.07153477 eigenvalues EBANDS = -608.62695414 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.64867138 eV energy without entropy = -87.57713661 energy(sigma->0) = -87.62482645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.6379951E-02 (-0.1152226E-02) number of electron 63.9999985 magnetization augmentation part -0.1804736 magnetization Broyden mixing: rms(total) = 0.11630E+00 rms(broyden)= 0.11624E+00 rms(prec ) = 0.16055E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7717 2.0549 1.8649 1.8649 0.6324 0.5652 0.5652 0.5204 0.5204 0.3773 0.3773 0.2608 0.2608 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2832.97884656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.27224321 PAW double counting = 3411.84638802 -3312.21754817 entropy T*S EENTRO = -0.07753152 eigenvalues EBANDS = -607.46573956 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.65505133 eV energy without entropy = -87.57751980 energy(sigma->0) = -87.62920749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.6376172E-02 (-0.5410960E-02) number of electron 63.9999986 magnetization augmentation part -0.1190570 magnetization Broyden mixing: rms(total) = 0.11626E+00 rms(broyden)= 0.11582E+00 rms(prec ) = 0.15793E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7919 2.2661 2.2661 1.6024 0.7531 0.7531 0.6131 0.6131 0.3853 0.3853 0.1681 0.2610 0.2610 0.4239 0.3346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2833.02325736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.26556703 PAW double counting = 3402.36327203 -3302.72783807 entropy T*S EENTRO = -0.06642918 eigenvalues EBANDS = -607.43872521 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.66142750 eV energy without entropy = -87.59499832 energy(sigma->0) = -87.63928444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.2501849E-02 (-0.1618419E-02) number of electron 63.9999986 magnetization augmentation part -0.1525296 magnetization Broyden mixing: rms(total) = 0.70063E-01 rms(broyden)= 0.69750E-01 rms(prec ) = 0.93944E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8245 2.5991 2.2072 1.4680 1.0378 1.0378 0.6741 0.5898 0.5898 0.3828 0.3828 0.1681 0.2610 0.2610 0.3958 0.3127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2834.04682377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.29279087 PAW double counting = 3398.38959953 -3298.75637472 entropy T*S EENTRO = -0.07159849 eigenvalues EBANDS = -606.43250233 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.65892565 eV energy without entropy = -87.58732717 energy(sigma->0) = -87.63505949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) :-0.1684141E-02 (-0.1680521E-03) number of electron 63.9999986 magnetization augmentation part -0.1572078 magnetization Broyden mixing: rms(total) = 0.19518E-01 rms(broyden)= 0.19304E-01 rms(prec ) = 0.27400E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8757 3.0761 2.4192 1.6967 1.0489 1.0489 0.7587 0.5838 0.5838 0.6201 0.3830 0.3830 0.1681 0.2610 0.2610 0.4054 0.3132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2834.47388269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.30204015 PAW double counting = 3398.09075029 -3298.45618168 entropy T*S EENTRO = -0.07324256 eigenvalues EBANDS = -606.01607657 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.66060979 eV energy without entropy = -87.58736724 energy(sigma->0) = -87.63619561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.4232938E-02 (-0.1724063E-03) number of electron 63.9999985 magnetization augmentation part -0.1516689 magnetization Broyden mixing: rms(total) = 0.28995E-01 rms(broyden)= 0.28868E-01 rms(prec ) = 0.38369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9167 3.4511 2.4438 1.6685 1.4013 0.9337 0.8510 0.8510 0.5969 0.5969 0.6166 0.3832 0.3832 0.1681 0.2610 0.2610 0.3979 0.3184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2834.92672353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.30812907 PAW double counting = 3396.59252665 -3296.95567142 entropy T*S EENTRO = -0.07279115 eigenvalues EBANDS = -605.57629561 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.66484273 eV energy without entropy = -87.59205158 energy(sigma->0) = -87.64057901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.2015218E-02 (-0.1988267E-03) number of electron 63.9999985 magnetization augmentation part -0.1622414 magnetization Broyden mixing: rms(total) = 0.16378E-01 rms(broyden)= 0.16307E-01 rms(prec ) = 0.23179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9751 4.0571 2.4847 2.0258 1.3823 0.9636 0.9636 0.8527 0.8527 0.5962 0.5962 0.6048 0.3831 0.3831 0.1681 0.2610 0.2610 0.3967 0.3190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2835.36011472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.31457108 PAW double counting = 3397.69240096 -3298.05616015 entropy T*S EENTRO = -0.07351847 eigenvalues EBANDS = -605.15001990 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.66685795 eV energy without entropy = -87.59333948 energy(sigma->0) = -87.64235179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1472741E-02 (-0.6608727E-04) number of electron 63.9999985 magnetization augmentation part -0.1612938 magnetization Broyden mixing: rms(total) = 0.14584E-01 rms(broyden)= 0.14504E-01 rms(prec ) = 0.18966E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0208 4.3902 2.6747 1.8661 1.7527 1.1621 1.1621 0.8131 0.8131 0.7815 0.5983 0.5983 0.6112 0.3832 0.3832 0.1681 0.2610 0.2610 0.3970 0.3188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2835.53846651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.31490191 PAW double counting = 3398.87886433 -3299.24273559 entropy T*S EENTRO = -0.07330753 eigenvalues EBANDS = -604.97357057 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.66833069 eV energy without entropy = -87.59502316 energy(sigma->0) = -87.64389485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 416 total energy-change (2. order) :-0.7327267E-03 (-0.1513603E-04) number of electron 63.9999985 magnetization augmentation part -0.1591555 magnetization Broyden mixing: rms(total) = 0.10826E-01 rms(broyden)= 0.10821E-01 rms(prec ) = 0.14421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0931 5.3061 2.7885 2.2663 1.7676 1.1368 1.1036 1.1036 0.8384 0.8384 0.7412 0.5964 0.5964 0.6073 0.3832 0.3832 0.1681 0.2610 0.2610 0.3969 0.3188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2835.61882415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.31303342 PAW double counting = 3398.81421313 -3299.17739414 entropy T*S EENTRO = -0.07269515 eigenvalues EBANDS = -604.89337979 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.66906342 eV energy without entropy = -87.59636826 energy(sigma->0) = -87.64483170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.4731865E-03 (-0.1304085E-04) number of electron 63.9999985 magnetization augmentation part -0.1581250 magnetization Broyden mixing: rms(total) = 0.29780E-02 rms(broyden)= 0.28753E-02 rms(prec ) = 0.38131E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1251 5.7385 2.9501 2.2903 1.7924 1.2528 1.1570 1.1570 0.8456 0.8456 0.8137 0.8137 0.5964 0.5964 0.6051 0.3832 0.3832 0.1681 0.2610 0.2610 0.3969 0.3188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2835.69001134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.31227304 PAW double counting = 3399.23703744 -3299.59969282 entropy T*S EENTRO = -0.07314205 eigenvalues EBANDS = -604.82198414 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.66953660 eV energy without entropy = -87.59639456 energy(sigma->0) = -87.64515592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 352 total energy-change (2. order) :-0.2987050E-03 (-0.5599359E-05) number of electron 63.9999985 magnetization augmentation part -0.1599316 magnetization Broyden mixing: rms(total) = 0.47228E-02 rms(broyden)= 0.47098E-02 rms(prec ) = 0.64886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1733 6.3476 3.0598 2.4584 1.7110 1.7110 1.1518 1.1518 0.8495 0.8495 0.8989 0.8257 0.8257 0.5964 0.5964 0.6063 0.3832 0.3832 0.1681 0.2610 0.2610 0.3969 0.3189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2835.74133920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.31307824 PAW double counting = 3399.31616830 -3299.67915606 entropy T*S EENTRO = -0.07312273 eigenvalues EBANDS = -604.77144711 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.66983531 eV energy without entropy = -87.59671257 energy(sigma->0) = -87.64546106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 384 total energy-change (2. order) :-0.1925559E-03 (-0.4542782E-05) number of electron 63.9999985 magnetization augmentation part -0.1584240 magnetization Broyden mixing: rms(total) = 0.16094E-02 rms(broyden)= 0.15911E-02 rms(prec ) = 0.21680E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2310 6.6927 3.6786 2.4904 2.1791 1.5487 1.5487 1.0782 1.0782 0.8493 0.8493 0.7983 0.7983 0.7504 0.5963 0.5963 0.6084 0.3832 0.3832 0.1681 0.2610 0.2610 0.3969 0.3189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2835.75215327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.31259922 PAW double counting = 3399.22081623 -3299.58382093 entropy T*S EENTRO = -0.07307154 eigenvalues EBANDS = -604.76038083 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.67002786 eV energy without entropy = -87.59695632 energy(sigma->0) = -87.64567068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.1228672E-03 (-0.1124698E-05) number of electron 63.9999985 magnetization augmentation part -0.1588007 magnetization Broyden mixing: rms(total) = 0.58567E-03 rms(broyden)= 0.58061E-03 rms(prec ) = 0.81744E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2786 7.1693 4.0475 2.5452 2.4192 1.6510 1.5254 1.1444 1.1444 1.0473 0.8501 0.8501 0.8118 0.8118 0.5963 0.5963 0.6957 0.6071 0.1681 0.3832 0.3832 0.2610 0.2610 0.3969 0.3189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2835.77149596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.31258042 PAW double counting = 3399.10198904 -3299.46502200 entropy T*S EENTRO = -0.07300425 eigenvalues EBANDS = -604.74118123 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.67015073 eV energy without entropy = -87.59714648 energy(sigma->0) = -87.64581598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.6637680E-04 (-0.6227355E-06) number of electron 63.9999985 magnetization augmentation part -0.1589962 magnetization Broyden mixing: rms(total) = 0.37286E-03 rms(broyden)= 0.37056E-03 rms(prec ) = 0.52906E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3221 7.4689 4.4933 2.8298 2.3228 2.0317 1.5452 1.1376 1.1376 1.0680 1.0680 0.8494 0.8494 0.8302 0.8302 0.5964 0.5964 0.6092 0.6152 0.3832 0.3832 0.1681 0.2610 0.2610 0.3969 0.3189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2835.78219118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.31265922 PAW double counting = 3399.07014430 -3299.43320585 entropy T*S EENTRO = -0.07313502 eigenvalues EBANDS = -604.73047185 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.67021711 eV energy without entropy = -87.59708209 energy(sigma->0) = -87.64583877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 280 total energy-change (2. order) :-0.2607480E-04 (-0.2425444E-06) number of electron 63.9999985 magnetization augmentation part -0.1589496 magnetization Broyden mixing: rms(total) = 0.22354E-03 rms(broyden)= 0.22264E-03 rms(prec ) = 0.30379E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3633 7.8462 5.0951 3.0828 2.4992 1.8465 1.7022 1.2572 1.2572 1.0516 1.0516 0.8480 0.8480 0.8205 0.8205 0.8346 0.5964 0.5964 0.1681 0.2610 0.2610 0.3832 0.3832 0.3969 0.3189 0.6104 0.6104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2835.78431230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.31264921 PAW double counting = 3399.06421024 -3299.42725459 entropy T*S EENTRO = -0.07306630 eigenvalues EBANDS = -604.72845271 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.67024318 eV energy without entropy = -87.59717688 energy(sigma->0) = -87.64588775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 265 total energy-change (2. order) :-0.1169752E-04 (-0.1179916E-06) number of electron 63.9999985 magnetization augmentation part -0.1589626 magnetization Broyden mixing: rms(total) = 0.15529E-03 rms(broyden)= 0.15491E-03 rms(prec ) = 0.21114E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3959 8.0116 5.3919 3.2148 2.6218 2.1661 1.6932 1.4977 1.1187 1.1187 0.8498 0.8498 0.9810 0.9810 0.8935 0.8531 0.8531 0.5964 0.5964 0.1681 0.3832 0.3832 0.2610 0.2610 0.3969 0.3189 0.6062 0.6212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2835.78577181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.31261264 PAW double counting = 3399.05253483 -3299.41556920 entropy T*S EENTRO = -0.07305028 eigenvalues EBANDS = -604.72699432 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.67025488 eV energy without entropy = -87.59720460 energy(sigma->0) = -87.64590479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 258 total energy-change (2. order) :-0.6043176E-05 (-0.8195221E-07) number of electron 63.9999985 magnetization augmentation part -0.1589626 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1095.31999183 -Hartree energ DENC = -2835.78663366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.31257476 PAW double counting = 3399.07078467 -3299.43379858 entropy T*S EENTRO = -0.07307466 eigenvalues EBANDS = -604.72609671 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.67026092 eV energy without entropy = -87.59718626 energy(sigma->0) = -87.64590270 -------------------------------------------------------------------------------------------------------- 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 -73.1230 2 -72.5256 3 -74.0363 4 -96.0735 5 -93.8859 6 -94.3081 7 -94.6841 8 -95.6279 9 -92.9165 10 -79.0438 11 -39.9734 12 -41.1129 13 -40.5332 14 -46.5445 15 -40.6850 16 -39.9948 17 -39.9179 18 -42.0052 19 -40.7772 20 -40.8234 21 -39.8801 22 -42.5485 23 -45.0516 24 -42.4269 25 -38.8281 26 -40.4285 27 -39.0651 28 -40.9855 29 -42.7337 E-fermi : -4.7526 XC(G=0): -2.3010 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -20.1938 2.00000 2 -18.9478 2.00000 3 -17.8623 2.00000 4 -17.1040 2.00000 5 -16.5294 2.00000 6 -13.3563 2.00000 7 -12.7023 2.00000 8 -12.4904 2.00000 9 -11.7481 2.00000 10 -11.5219 2.00000 11 -11.3591 2.00000 12 -9.6908 2.00000 13 -8.7125 2.00000 14 -8.2715 2.00000 15 -8.0731 2.00000 16 -7.8753 2.00000 17 -7.6332 2.00000 18 -6.9910 2.00000 19 -6.9169 2.00000 20 -6.8335 2.00000 21 -6.5064 2.00000 22 -6.4561 2.00000 23 -6.2804 2.00000 24 -6.1422 2.00000 25 -6.0318 2.00000 26 -5.6478 2.00000 27 -5.3649 2.00013 28 -5.3160 2.00050 29 -5.1756 2.01084 30 -5.0134 2.06919 31 -4.8527 1.74067 32 -4.7976 1.37049 33 -4.7093 0.64272 34 -4.6604 0.30400 35 -4.5545 -0.04827 36 -4.5078 -0.07092 37 -3.8233 -0.00000 38 -3.4710 -0.00000 39 -3.3516 -0.00000 40 -2.7255 -0.00000 41 -2.4591 -0.00000 42 -2.4080 -0.00000 43 -2.0224 -0.00000 44 -1.4491 -0.00000 45 -1.0817 -0.00000 46 -0.9141 -0.00000 47 -0.6956 -0.00000 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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 13.846 16.626 0.001 0.001 0.002 0.003 0.006 0.003 16.626 19.965 0.001 0.001 0.002 0.004 0.007 0.003 0.001 0.001 -7.264 0.011 -0.010 -10.057 0.016 -0.014 0.001 0.001 0.011 -7.227 0.002 0.016 -10.000 0.003 0.002 0.002 -0.010 0.002 -7.267 -0.014 0.003 -10.061 0.003 0.004 -10.057 0.016 -0.014 -13.272 0.025 -0.022 0.006 0.007 0.016 -10.000 0.003 0.025 -13.185 0.004 0.003 0.003 -0.014 0.003 -10.061 -0.022 0.004 -13.280 total augmentation occupancy for first ion, spin component: 1 3.954 -1.209 -0.218 -0.280 -0.168 0.046 0.056 0.069 -1.209 0.554 0.194 0.319 0.074 -0.025 -0.045 -0.040 -0.218 0.194 1.369 0.112 -0.174 -0.157 -0.003 0.023 -0.280 0.319 0.112 1.645 0.133 -0.003 -0.121 -0.031 -0.168 0.074 -0.174 0.133 1.542 0.024 -0.031 -0.213 0.046 -0.025 -0.157 -0.003 0.024 0.021 -0.001 -0.005 0.056 -0.045 -0.003 -0.121 -0.031 -0.001 0.012 0.007 0.069 -0.040 0.023 -0.031 -0.213 -0.005 0.007 0.034 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 158.75682 755.88391 180.67709 101.22541 41.91943 -19.33840 Hartree 678.08471 1354.87732 802.82010 63.89787 46.50780 15.98199 E(xc) -211.40545 -212.11275 -212.55098 0.31162 0.14233 -0.41633 Local -1471.64497 -2756.28724 -1627.60261 -164.12551 -94.83332 1.28743 n-local 132.84221 134.82219 147.05610 2.06158 -5.20138 -2.69993 augment -26.05444 -25.78368 -27.50139 -0.66454 0.97062 0.66145 Kinetic 706.76196 718.24734 715.46238 -7.67611 -0.35136 11.02057 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -27.1898653 -24.8836167 -16.1700402 -4.9696849 -10.8458797 6.4967803 in kB -20.1680490 -18.4573919 -11.9941073 -3.6862577 -8.0449179 4.8189788 external PRESSURE = -16.8731828 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 ----------------------------------------------------------------------------------------------- -.118E+03 -.361E+02 -.460E+02 0.118E+03 0.408E+02 0.572E+02 0.219E+01 -.544E+01 -.120E+02 -.246E-03 0.178E-03 -.155E-04 0.937E+02 0.367E+02 0.263E+02 -.922E+02 -.377E+02 -.447E+02 -.423E+00 0.234E+01 0.213E+02 0.321E-03 0.642E-03 -.387E-03 0.353E+02 0.445E+02 0.501E+01 -.355E+02 -.486E+02 0.223E+01 -.124E-01 0.553E+01 -.101E+02 -.111E-04 -.201E-03 0.208E-03 -.245E+02 -.399E+02 -.371E+02 0.276E+02 0.411E+02 0.346E+02 -.456E+01 -.157E+01 0.416E+01 0.115E-03 -.318E-03 0.201E-03 -.449E+02 -.247E+01 0.519E+02 0.473E+02 0.639E+01 -.503E+02 0.381E+01 -.276E+01 -.632E+01 -.151E-03 0.146E-03 -.530E-04 -.775E+02 0.463E+02 -.167E+01 0.788E+02 -.487E+02 0.244E+01 -.599E+01 0.300E+01 -.562E+01 -.932E-04 0.142E-03 0.232E-04 -.183E+01 0.312E+02 0.706E+02 0.789E+00 -.318E+02 -.698E+02 0.111E+01 0.555E+01 -.643E+01 0.113E-03 0.117E-02 -.201E-03 0.204E+02 -.822E+02 -.881E+02 -.256E+02 0.820E+02 0.818E+02 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0.141E-05 -.777E-05 -.165E+01 0.280E+02 -.490E+00 0.248E+01 -.275E+02 0.970E+00 0.121E+01 0.104E+01 0.354E+00 0.323E-04 0.574E-04 0.520E-06 -.285E+02 0.917E+01 -.261E+02 0.317E+02 -.970E+01 0.302E+02 -.225E+01 0.390E+00 -.284E+01 -.102E-05 0.119E-04 0.165E-04 -.726E+01 -.581E+01 0.113E+02 0.681E+01 0.625E+01 -.111E+02 -.115E-01 0.550E-01 0.798E-01 0.970E-04 -.209E-03 -.614E-04 0.522E+02 0.133E+01 0.364E+01 -.495E+02 -.577E+00 -.516E+01 0.123E+01 0.424E+00 -.893E+00 0.426E-03 0.169E-03 -.287E-03 -.166E+02 0.965E+01 0.185E+02 0.156E+02 -.965E+01 -.178E+02 -.331E+00 -.438E-02 0.236E+00 0.617E-04 0.813E-04 -.145E-04 0.391E+01 -.244E+02 0.204E+02 -.506E+01 0.252E+02 -.242E+02 0.770E+00 -.385E+00 0.250E+01 -.704E-04 -.463E-04 -.194E-03 -.344E+01 0.242E+02 -.482E+02 -.131E+01 -.281E+02 0.570E+02 0.136E+01 0.251E+01 -.383E+01 0.693E-05 0.111E-03 -.375E-04 0.166E+02 -.300E+02 -.229E+02 -.163E+02 0.306E+02 0.235E+02 0.924E+00 -.187E+01 -.112E+01 0.404E-04 -.358E-04 0.234E-04 0.351E+02 -.126E+02 -.143E+02 -.354E+02 0.130E+02 0.135E+02 0.146E+01 -.752E+00 -.728E+00 0.305E-04 0.141E-04 0.431E-04 0.102E+02 0.907E+00 -.429E+02 -.851E+01 -.313E+00 0.487E+02 0.149E+00 -.494E+00 -.351E+01 -.214E-04 0.672E-04 0.904E-05 0.261E+02 0.247E+02 -.945E+01 -.253E+02 -.243E+02 0.888E+01 0.104E+01 0.126E+01 -.273E+00 -.475E-04 0.620E-04 0.673E-04 0.169E+02 0.113E+01 0.283E+02 -.160E+02 -.205E+01 -.262E+02 0.321E+00 -.117E+00 0.684E+00 -.149E-03 0.189E-03 -.401E-03 -.700E+01 0.213E+02 -.141E+02 0.778E+01 -.296E+02 0.220E+02 -.220E+00 0.330E+01 -.296E+01 0.140E-03 0.328E-03 0.607E-04 ----------------------------------------------------------------------------------------------- 0.195E+02 -.951E+00 0.115E+02 0.355E-13 0.000E+00 -.213E-13 -.195E+02 0.953E+00 -.114E+02 0.474E-03 0.306E-02 -.991E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.82103 6.07980 6.79145 1.688259 -0.831636 -0.744024 12.83829 5.12437 6.25671 0.998561 1.282760 2.893731 13.31103 0.09895 5.05489 -0.196826 1.480272 -2.885202 0.89658 9.80019 8.41311 -1.502873 -0.412243 1.569182 1.04133 6.08755 5.91021 6.171488 1.160826 -4.684486 4.11332 4.28443 6.65945 -4.622061 0.536301 -4.841958 14.22244 3.04126 4.46848 0.066728 4.966459 -5.558553 14.15254 6.40638 7.04563 -5.665678 -1.546119 -0.982534 11.78979 4.67482 7.66394 -3.949127 -1.168001 -1.414137 13.50938 6.32809 3.41370 -3.388133 -1.413283 3.562412 14.39586 9.59803 10.30937 1.439770 0.154035 -1.891567 3.90458 7.64984 6.29266 -1.590252 -2.415033 0.565402 1.37396 7.56591 5.82167 -0.515514 0.138388 -0.339048 0.35095 5.37465 7.26741 2.885455 0.197990 -1.904207 1.05157 5.27020 4.22583 -0.403033 0.819895 2.270967 4.75475 4.00959 4.97616 -0.598147 0.649131 2.724525 2.73459 3.09404 6.41626 2.034823 1.594842 0.833242 4.98451 4.12978 7.75579 0.968552 -0.149134 1.227282 0.20506 9.86661 4.03924 -0.462684 0.493857 0.335397 12.36197 5.93056 4.26794 3.987506 1.174826 -2.411482 1.52139 3.08886 3.17859 -1.390957 -0.005694 0.856847 14.39916 6.57901 5.50301 -0.384997 0.419739 -1.263354 14.93622 5.18512 7.84824 -3.388767 -1.400577 4.974105 13.65249 7.74502 7.86327 1.195302 -1.189528 -0.475179 10.36937 5.52947 8.16358 1.186688 -0.302725 -1.552441 11.92884 4.85941 9.03343 1.876286 0.100788 2.277416 10.75558 3.19197 7.83126 1.837739 1.717672 -0.835967 12.77945 0.92180 3.45859 1.167117 -1.040640 2.768104 14.31050 2.11867 5.34716 0.554775 -5.013169 4.925527 ----------------------------------------------------------------------------------- total drift: 0.010931 0.004892 0.017202 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -87.6702609241 eV energy without entropy= -87.5971862647 energy(sigma->0) = -87.64590270 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.065 1.757 0.003 2.825 2 1.050 1.870 0.006 2.925 3 1.135 1.570 0.001 2.706 4 0.949 0.447 0.003 1.399 5 0.719 0.895 0.132 1.746 6 0.705 0.787 0.069 1.561 7 0.903 0.633 0.055 1.591 8 0.699 0.829 0.175 1.703 9 0.679 0.910 0.130 1.719 10 1.316 2.556 0.001 3.873 11 0.104 0.000 0.000 0.104 12 0.093 0.000 0.000 0.093 13 0.143 0.001 0.000 0.144 14 0.164 0.004 0.000 0.168 15 0.109 0.000 0.000 0.109 16 0.119 0.000 0.000 0.119 17 0.120 0.000 0.000 0.120 18 0.155 0.001 0.000 0.156 19 0.094 0.000 0.000 0.094 20 0.089 0.001 0.000 0.090 21 0.102 0.000 0.000 0.102 22 0.134 0.001 0.000 0.136 23 0.167 0.002 0.000 0.169 24 0.123 0.001 0.000 0.124 25 0.128 0.000 0.000 0.129 26 0.159 0.001 0.000 0.160 27 0.121 0.000 0.000 0.121 28 0.095 0.000 0.000 0.095 29 0.176 0.001 0.000 0.177 -------------------------------------------------- tot 11.62 12.27 0.57 24.46 total amount of memory used by VASP MPI-rank0 411360. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3193. 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): 29.877 User time (sec): 28.230 System time (sec): 1.646 Elapsed time (sec): 30.000 Maximum memory used (kb): 1226676. Average memory used (kb): N/A Minor page faults: 188193 Major page faults: 0 Voluntary context switches: 411