vasp.5.4.1 05Feb16 (build Mar 25 2016 06:51:17) complex executed on IFC91_ompi date 2017.08.01 17:44:05 running on 8 total cores distrk: each k-point on 8 cores, 1 groups distr: one band on NCORES_PER_BAND= 8 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Mo_sv 02Feb2006 POTCAR: PAW_PBE O 08Apr2002 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE= 4 - approx SQRT( number of cores) | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NPAR=number of cores might be grossly inefficient | | on modern multi-core architectures or massively parallel machines. | | Do your own testing !!!! | | Unfortunately you need to use the default for GW and RPA calculations. | | (for HF NCORE is supported but not extensively tested yet) | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Mo_sv 02Feb2006 VRHFIN =Mo: 4p5s4d LEXCH = PE EATOM = 1862.2866 eV, 136.8742 Ry TITEL = PAW_PBE Mo_sv 02Feb2006 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.200 partial core radius POMASS = 95.940; ZVAL = 14.000 mass and valenz RCORE = 2.500 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 242.676; ENMIN = 182.007 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 446.014 DEXC = 0.000 RMAX = 2.563 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.641 radius for radial grids RDEPT = 2.031 core radius for aug-charge Atomic configuration 11 entries n l j E occ. 1 0 0.50 -19819.0341 2.0000 2 0 0.50 -2799.0127 2.0000 2 1 1.50 -2502.0276 6.0000 3 0 0.50 -476.4449 2.0000 3 1 1.50 -379.1496 6.0000 3 2 2.50 -220.9367 10.0000 4 0 0.50 -64.3378 2.0000 5 0 0.50 -4.0862 1.0000 4 1 1.50 -38.4773 6.0000 4 2 2.50 -3.7535 5.0000 4 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 0 -64.3377829 23 2.100 0 -4.0861640 23 2.400 1 -38.4772993 23 2.100 1 13.6058260 23 2.100 2 -3.7534941 23 2.400 2 -5.1140767 23 2.400 3 -4.0817478 23 2.500 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 non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 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 ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You enforced a specific xc-type in the INCAR file, | | a different type was found on the POTCAR file | | I HOPE YOU KNOW, WHAT YOU ARE DOING | | | ----------------------------------------------------------------------------- PAW_PBE Mo_sv 02Feb2006 : energy of atom 1 EATOM=-1862.2866 kinetic energy error for atom= 0.0074 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.0224 (will be added to EATOM!!) POSCAR: Mo4 O12 positions in direct lattice velocities in cartesian coordinates exchange correlation table for LEXCH = 14 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.250 0.433 0.598- 5 1.67 13 1.76 10 1.94 10 1.94 13 2.13 9 2.39 2 3.48 2 3.48 2 0.750 0.567 0.402- 6 1.67 15 1.76 9 1.94 9 1.94 15 2.13 10 2.39 1 3.48 1 3.48 3 0.750 0.933 0.902- 7 1.67 14 1.76 12 1.94 12 1.94 14 2.13 11 2.39 4 3.48 4 3.48 4 0.250 0.067 0.098- 8 1.67 16 1.76 11 1.94 11 1.94 16 2.13 12 2.39 3 3.48 3 3.48 5 0.250 0.470 0.711- 1 1.67 6 0.750 0.530 0.289- 2 1.67 7 0.750 0.970 0.789- 3 1.67 8 0.250 0.030 0.211- 4 1.67 9 0.250 0.498 0.438- 2 1.94 2 1.94 1 2.39 10 0.750 0.502 0.562- 1 1.94 1 1.94 2 2.39 11 0.750 0.998 0.062- 4 1.94 4 1.94 3 2.39 12 0.250 0.002 0.938- 3 1.94 3 1.94 4 2.39 13 0.250 0.981 0.583- 1 1.76 1 2.13 14 0.750 0.481 0.917- 3 1.76 3 2.13 15 0.750 0.019 0.417- 2 1.76 2 2.13 16 0.250 0.519 0.083- 4 1.76 4 2.13 LATTYP: Found a simple orthorhombic cell. ALAT = 3.6843993865 B/A-ratio = 1.0494272004 C/A-ratio = 4.0174555002 Lattice vectors: A1 = ( 3.6843993865, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 3.8665089334, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 14.8019105802) 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 orthorhombic supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 2 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry S_2 . The point group associated with its full space group is D_2h. 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 orthorhombic supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 2 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry S_2 . The point group associated with its full space group is D_2h. Subroutine INISYM returns: Found 8 space group operations (whereof 2 operations are pure point group operations), and found 1 'primitive' translations Automatic generation of k-mesh. generate k-points for: 8 7 2 Space group operators: irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 1.000000 180.000000 0.000000 0.000000 1.000000 0.500000 0.500000 0.500000 4 -1.000000 180.000000 0.000000 0.000000 1.000000 0.500000 0.500000 0.500000 5 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.500000 0.500000 6 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.500000 0.500000 7 1.000000 180.000000 1.000000 0.000000 0.000000 0.500000 0.000000 0.000000 8 -1.000000 180.000000 1.000000 0.000000 0.000000 0.500000 0.000000 0.000000 Subroutine IBZKPT returns following result: =========================================== Found 40 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.125000 0.000000 0.000000 2.000000 0.250000 0.000000 0.000000 2.000000 0.375000 0.000000 0.000000 2.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.142857 0.000000 2.000000 0.125000 0.142857 0.000000 4.000000 0.250000 0.142857 0.000000 4.000000 0.375000 0.142857 0.000000 4.000000 0.500000 0.142857 0.000000 2.000000 0.000000 0.285714 0.000000 2.000000 0.125000 0.285714 0.000000 4.000000 0.250000 0.285714 0.000000 4.000000 0.375000 0.285714 0.000000 4.000000 0.500000 0.285714 0.000000 2.000000 0.000000 0.428571 0.000000 2.000000 0.125000 0.428571 0.000000 4.000000 0.250000 0.428571 0.000000 4.000000 0.375000 0.428571 0.000000 4.000000 0.500000 0.428571 0.000000 2.000000 0.000000 0.000000 0.500000 1.000000 0.125000 0.000000 0.500000 2.000000 0.250000 0.000000 0.500000 2.000000 0.375000 0.000000 0.500000 2.000000 0.500000 0.000000 0.500000 1.000000 0.000000 0.142857 0.500000 2.000000 0.125000 0.142857 0.500000 4.000000 0.250000 0.142857 0.500000 4.000000 0.375000 0.142857 0.500000 4.000000 0.500000 0.142857 0.500000 2.000000 0.000000 0.285714 0.500000 2.000000 0.125000 0.285714 0.500000 4.000000 0.250000 0.285714 0.500000 4.000000 0.375000 0.285714 0.500000 4.000000 0.500000 0.285714 0.500000 2.000000 0.000000 0.428571 0.500000 2.000000 0.125000 0.428571 0.500000 4.000000 0.250000 0.428571 0.500000 4.000000 0.375000 0.428571 0.500000 4.000000 0.500000 0.428571 0.500000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.033927 0.000000 0.000000 2.000000 0.067854 0.000000 0.000000 2.000000 0.101780 0.000000 0.000000 2.000000 0.135707 0.000000 0.000000 1.000000 0.000000 0.036947 0.000000 2.000000 0.033927 0.036947 0.000000 4.000000 0.067854 0.036947 0.000000 4.000000 0.101780 0.036947 0.000000 4.000000 0.135707 0.036947 0.000000 2.000000 0.000000 0.073895 0.000000 2.000000 0.033927 0.073895 0.000000 4.000000 0.067854 0.073895 0.000000 4.000000 0.101780 0.073895 0.000000 4.000000 0.135707 0.073895 0.000000 2.000000 0.000000 0.110842 0.000000 2.000000 0.033927 0.110842 0.000000 4.000000 0.067854 0.110842 0.000000 4.000000 0.101780 0.110842 0.000000 4.000000 0.135707 0.110842 0.000000 2.000000 0.000000 0.000000 0.033779 1.000000 0.033927 0.000000 0.033779 2.000000 0.067854 0.000000 0.033779 2.000000 0.101780 0.000000 0.033779 2.000000 0.135707 0.000000 0.033779 1.000000 0.000000 0.036947 0.033779 2.000000 0.033927 0.036947 0.033779 4.000000 0.067854 0.036947 0.033779 4.000000 0.101780 0.036947 0.033779 4.000000 0.135707 0.036947 0.033779 2.000000 0.000000 0.073895 0.033779 2.000000 0.033927 0.073895 0.033779 4.000000 0.067854 0.073895 0.033779 4.000000 0.101780 0.073895 0.033779 4.000000 0.135707 0.073895 0.033779 2.000000 0.000000 0.110842 0.033779 2.000000 0.033927 0.110842 0.033779 4.000000 0.067854 0.110842 0.033779 4.000000 0.101780 0.110842 0.033779 4.000000 0.135707 0.110842 0.033779 2.000000 TETIRR: Found 336 inequivalent tetrahedra from 672 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 40 k-points in BZ NKDIM = 40 number of bands NBANDS= 76 number of dos NEDOS = 301 number of ions NIONS = 16 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 84672 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 17758 dimension x,y,z NGX = 28 NGY = 28 NGZ = 108 dimension x,y,z NGXF= 56 NGYF= 56 NGZF= 216 support grid NGXF= 56 NGYF= 56 NGZF= 216 ions per type = 4 12 NGX,Y,Z is equivalent to a cutoff of 12.63, 12.04, 12.13 a.u. NGXF,Y,Z is equivalent to a cutoff of 25.27, 24.08, 24.26 a.u. I would recommend the setting: dimension x,y,z NGX = 27 NGY = 28 NGZ = 108 SYSTEM = unknown system POSCAR = Mo4 O12 Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura 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 METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 6.72 7.05 26.99*2*pi/ulx,y,z ENINI = 500.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 4; NELMDL= -5 # of ELM steps EDIFF = 0.1E-05 stopping-criterion for ELM LREAL = F 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= 0 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-02 stopping-criterion for IOM NSW = 10 number of steps for IOM NBLOCK = 1; KBLOCK = 10 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 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 = 0.0100 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 =****** mass= -0.310E-27a.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 = 95.94 16.00 Ionic Valenz ZVAL = 14.00 6.00 Atomic Wigner-Seitz radii RWIGS = -1.00 -1.00 virtual crystal weights VCA = 1.00 1.00 NELECT = 128.0000 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 = -5; SIGMA = 0.01 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 = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.33E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 13.18 88.94 Fermi-wavevector in a.u.,A,eV,Ry = 1.386150 2.619444 26.142406 1.921413 Thomas-Fermi vector in A = 2.510493 Write flags LWAVE = F write WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = T write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 10 0 simple, 1 ext, 2 COOP (PROOUT) 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 Core level calculations are selected ICORELEVEL = 1 Exchange correlation treatment: GGA = PS GGA type LEXCH = 14 internal setting for exchange type VOSKOWN= 0 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 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 -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions 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 12 reciprocal 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) Fermi weights with tetrahedron method with Bloechl corrections -------------------------------------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 210.86 direct lattice vectors reciprocal lattice vectors 3.684399386 0.000000000 0.000000000 0.271414658 0.000000000 0.000000000 0.000000000 3.866508933 0.000000000 0.000000000 0.258631240 0.000000000 0.000000000 0.000000000 14.801910580 0.000000000 0.000000000 0.067558846 length of vectors 3.684399386 3.866508933 14.801910580 0.271414658 0.258631240 0.067558846 k-points in units of 2pi/SCALE and weight: read from INCAR 0.00000000 0.00000000 0.00000000 0.009 0.03392683 0.00000000 0.00000000 0.018 0.06785366 0.00000000 0.00000000 0.018 0.10178050 0.00000000 0.00000000 0.018 0.13570733 0.00000000 0.00000000 0.009 0.00000000 0.03694732 0.00000000 0.018 0.03392683 0.03694732 0.00000000 0.036 0.06785366 0.03694732 0.00000000 0.036 0.10178050 0.03694732 0.00000000 0.036 0.13570733 0.03694732 0.00000000 0.018 0.00000000 0.07389464 0.00000000 0.018 0.03392683 0.07389464 0.00000000 0.036 0.06785366 0.07389464 0.00000000 0.036 0.10178050 0.07389464 0.00000000 0.036 0.13570733 0.07389464 0.00000000 0.018 0.00000000 0.11084196 0.00000000 0.018 0.03392683 0.11084196 0.00000000 0.036 0.06785366 0.11084196 0.00000000 0.036 0.10178050 0.11084196 0.00000000 0.036 0.13570733 0.11084196 0.00000000 0.018 0.00000000 0.00000000 0.03377942 0.009 0.03392683 0.00000000 0.03377942 0.018 0.06785366 0.00000000 0.03377942 0.018 0.10178050 0.00000000 0.03377942 0.018 0.13570733 0.00000000 0.03377942 0.009 0.00000000 0.03694732 0.03377942 0.018 0.03392683 0.03694732 0.03377942 0.036 0.06785366 0.03694732 0.03377942 0.036 0.10178050 0.03694732 0.03377942 0.036 0.13570733 0.03694732 0.03377942 0.018 0.00000000 0.07389464 0.03377942 0.018 0.03392683 0.07389464 0.03377942 0.036 0.06785366 0.07389464 0.03377942 0.036 0.10178050 0.07389464 0.03377942 0.036 0.13570733 0.07389464 0.03377942 0.018 0.00000000 0.11084196 0.03377942 0.018 0.03392683 0.11084196 0.03377942 0.036 0.06785366 0.11084196 0.03377942 0.036 0.10178050 0.11084196 0.03377942 0.036 0.13570733 0.11084196 0.03377942 0.018 k-points in reciprocal lattice and weights: read from INCAR 0.00000000 0.00000000 0.00000000 0.009 0.12500000 0.00000000 0.00000000 0.018 0.25000000 0.00000000 0.00000000 0.018 0.37500000 0.00000000 0.00000000 0.018 0.50000000 0.00000000 0.00000000 0.009 0.00000000 0.14285714 0.00000000 0.018 0.12500000 0.14285714 0.00000000 0.036 0.25000000 0.14285714 0.00000000 0.036 0.37500000 0.14285714 0.00000000 0.036 0.50000000 0.14285714 0.00000000 0.018 0.00000000 0.28571429 0.00000000 0.018 0.12500000 0.28571429 0.00000000 0.036 0.25000000 0.28571429 0.00000000 0.036 0.37500000 0.28571429 0.00000000 0.036 0.50000000 0.28571429 0.00000000 0.018 0.00000000 0.42857143 0.00000000 0.018 0.12500000 0.42857143 0.00000000 0.036 0.25000000 0.42857143 0.00000000 0.036 0.37500000 0.42857143 0.00000000 0.036 0.50000000 0.42857143 0.00000000 0.018 0.00000000 0.00000000 0.50000000 0.009 0.12500000 0.00000000 0.50000000 0.018 0.25000000 0.00000000 0.50000000 0.018 0.37500000 0.00000000 0.50000000 0.018 0.50000000 0.00000000 0.50000000 0.009 0.00000000 0.14285714 0.50000000 0.018 0.12500000 0.14285714 0.50000000 0.036 0.25000000 0.14285714 0.50000000 0.036 0.37500000 0.14285714 0.50000000 0.036 0.50000000 0.14285714 0.50000000 0.018 0.00000000 0.28571429 0.50000000 0.018 0.12500000 0.28571429 0.50000000 0.036 0.25000000 0.28571429 0.50000000 0.036 0.37500000 0.28571429 0.50000000 0.036 0.50000000 0.28571429 0.50000000 0.018 0.00000000 0.42857143 0.50000000 0.018 0.12500000 0.42857143 0.50000000 0.036 0.25000000 0.42857143 0.50000000 0.036 0.37500000 0.42857143 0.50000000 0.036 0.50000000 0.42857143 0.50000000 0.018 position of ions in fractional coordinates (direct lattice) 0.25000000 0.43259207 0.59818626 0.75000000 0.56740790 0.40181377 0.75000000 0.93259210 0.90181374 0.25000000 0.06740792 0.09818624 0.25000000 0.47018649 0.71089090 0.75000000 0.52981351 0.28910910 0.75000000 0.97018649 0.78910910 0.25000000 0.02981351 0.21089090 0.25000000 0.49843461 0.43764902 0.75000000 0.50156536 0.56235095 0.75000000 0.99843464 0.06235097 0.25000000 0.00156539 0.93764905 0.25000000 0.98054240 0.58304462 0.75000000 0.48054240 0.91695538 0.75000000 0.01945759 0.41695541 0.25000000 0.51945760 0.08304460 position of ions in cartesian coordinates (Angst): 0.92109985 1.67262109 8.85429956 2.76329954 2.19388773 5.94761146 2.76329954 3.60587567 13.34856631 0.92109985 0.26063332 1.45334395 0.92109985 1.81798026 10.52254354 2.76329954 2.04852867 4.27936704 2.76329954 3.75123473 11.68032233 0.92109985 0.11527421 3.12158825 0.92109985 1.92720188 6.47804172 2.76329954 1.93930694 8.32386843 2.76329954 3.86045644 0.92291352 0.92109985 0.00605258 13.87899744 0.92109985 3.79127595 8.63017427 2.76329954 1.85802148 13.57269160 2.76329954 0.07523295 6.17173675 0.92109985 2.00848746 1.22921876 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 5347 k-point 2 : 0.1250 0.0000 0.0000 plane waves: 5327 k-point 3 : 0.2500 0.0000 0.0000 plane waves: 5329 k-point 4 : 0.3750 0.0000 0.0000 plane waves: 5350 k-point 5 : 0.5000 0.0000 0.0000 plane waves: 5326 k-point 6 : 0.0000 0.1429 0.0000 plane waves: 5358 k-point 7 : 0.1250 0.1429 0.0000 plane waves: 5355 k-point 8 : 0.2500 0.1429 0.0000 plane waves: 5345 k-point 9 : 0.3750 0.1429 0.0000 plane waves: 5340 k-point 10 : 0.5000 0.1429 0.0000 plane waves: 5322 k-point 11 : 0.0000 0.2857 0.0000 plane waves: 5350 k-point 12 : 0.1250 0.2857 0.0000 plane waves: 5359 k-point 13 : 0.2500 0.2857 0.0000 plane waves: 5356 k-point 14 : 0.3750 0.2857 0.0000 plane waves: 5347 k-point 15 : 0.5000 0.2857 0.0000 plane waves: 5370 k-point 16 : 0.0000 0.4286 0.0000 plane waves: 5384 k-point 17 : 0.1250 0.4286 0.0000 plane waves: 5362 k-point 18 : 0.2500 0.4286 0.0000 plane waves: 5342 k-point 19 : 0.3750 0.4286 0.0000 plane waves: 5371 k-point 20 : 0.5000 0.4286 0.0000 plane waves: 5366 k-point 21 : 0.0000 0.0000 0.5000 plane waves: 5350 k-point 22 : 0.1250 0.0000 0.5000 plane waves: 5336 k-point 23 : 0.2500 0.0000 0.5000 plane waves: 5308 k-point 24 : 0.3750 0.0000 0.5000 plane waves: 5336 k-point 25 : 0.5000 0.0000 0.5000 plane waves: 5332 k-point 26 : 0.0000 0.1429 0.5000 plane waves: 5350 k-point 27 : 0.1250 0.1429 0.5000 plane waves: 5342 k-point 28 : 0.2500 0.1429 0.5000 plane waves: 5350 k-point 29 : 0.3750 0.1429 0.5000 plane waves: 5344 k-point 30 : 0.5000 0.1429 0.5000 plane waves: 5360 k-point 31 : 0.0000 0.2857 0.5000 plane waves: 5364 k-point 32 : 0.1250 0.2857 0.5000 plane waves: 5364 k-point 33 : 0.2500 0.2857 0.5000 plane waves: 5358 k-point 34 : 0.3750 0.2857 0.5000 plane waves: 5362 k-point 35 : 0.5000 0.2857 0.5000 plane waves: 5368 k-point 36 : 0.0000 0.4286 0.5000 plane waves: 5388 k-point 37 : 0.1250 0.4286 0.5000 plane waves: 5376 k-point 38 : 0.2500 0.4286 0.5000 plane waves: 5360 k-point 39 : 0.3750 0.4286 0.5000 plane waves: 5360 k-point 40 : 0.5000 0.4286 0.5000 plane waves: 5352 maximum and minimum number of plane-waves per node : 691 638 maximum number of plane-waves: 5388 maximum index in each direction: IXMAX= 6 IYMAX= 7 IZMAX= 26 IXMIN= -7 IYMIN= -7 IZMIN= -27 NGX is ok and might be reduce to 28 WARNING: aliasing errors must be expected set NGY to 30 to avoid them NGZ is ok and might be reduce to 108 aliasing errors are usually negligible using standard VASP settings and one can safely disregard these warnings parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP on root node 80740. kBytes ======================================================================== base : 30000. kBytes nonl-proj : 7984. kBytes fftplans : 3225. kBytes grid : 5258. kBytes one-center: 31. kBytes wavefun : 34242. kBytes INWAV: cpu time 0.0000: real time 0.0000 Broyden mixing: mesh for mixing (old mesh) NGX = 13 NGY = 15 NGZ = 53 (NGX = 56 NGY = 56 NGZ =216) gives a total of 10335 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 128.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 2143 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.298 Maximum number of real-space cells 4x 4x 1 Maximum number of reciprocal cells 2x 2x 6 FEWALD executed in parallel FEWALD: cpu time 0.0000: real time 0.0019 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.0640: real time 0.0631 SETDIJ: cpu time 0.0040: real time 0.0078 EDDAV: cpu time 10.8360: real time 10.8386 BZINTS: Fermi energy: 17.768662;128.000000 electrons Band energy:-300.331139; BLOECHL correction: -0.106170 DOS: cpu time 0.0640: real time 0.0630 -------------------------------------------- LOOP: cpu time 10.9720: real time 10.9750 eigenvalue-minimisations : 6392 total energy-change (2. order) : 0.1255396E+04 (-0.7612791E+04) number of electron 128.0000000 magnetization augmentation part 128.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 488.31618670 Ewald energy TEWEN = -7981.90868439 -Hartree energ DENC = -4223.93539453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 601.39069753 PAW double counting = 10144.44110601 -10085.49656752 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -300.33113919 atomic energy EATOM = 12612.92022056 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1255.39642518 eV energy without entropy = 1255.39642518 energy(sigma->0) = 1255.39642518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 12.5640: real time 12.5748 BZINTS: Fermi energy: 3.134174;128.000000 electrons Band energy:***********; BLOECHL correction: 0.000000 DOS: cpu time 0.0120: real time 0.0103 -------------------------------------------- LOOP: cpu time 12.5760: real time 12.5856 eigenvalue-minimisations : 7324 total energy-change (2. order) :-0.1347872E+04 (-0.1302211E+04) number of electron 128.0000000 magnetization augmentation part 128.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 488.31618670 Ewald energy TEWEN = -7981.90868439 -Hartree energ DENC = -4223.93539453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 601.39069753 PAW double counting = 10144.44110601 -10085.49656752 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1648.20267597 atomic energy EATOM = 12612.92022056 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.47511160 eV energy without entropy = -92.47511160 energy(sigma->0) = -92.47511160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 12.0840: real time 12.0863 BZINTS: Fermi energy: -0.344502;128.000000 electrons Band energy:***********; BLOECHL correction: 0.000000 DOS: cpu time 0.0120: real time 0.0107 -------------------------------------------- LOOP: cpu time 12.1000: real time 12.1023 eigenvalue-minimisations : 6984 total energy-change (2. order) :-0.8092803E+02 (-0.8028259E+02) number of electron 128.0000000 magnetization augmentation part 128.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 488.31618670 Ewald energy TEWEN = -7981.90868439 -Hartree energ DENC = -4223.93539453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 601.39069753 PAW double counting = 10144.44110601 -10085.49656752 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1729.13070919 atomic energy EATOM = 12612.92022056 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -173.40314482 eV energy without entropy = -173.40314482 energy(sigma->0) = -173.40314482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 12.9920: real time 12.9941 BZINTS: Fermi energy: -0.355543;128.000000 electrons Band energy:***********; BLOECHL correction: 0.000000 DOS: cpu time 0.0080: real time 0.0105 -------------------------------------------- LOOP: cpu time 13.0000: real time 13.0050 eigenvalue-minimisations : 7064 total energy-change (2. order) :-0.1511370E+01 (-0.1504677E+01) number of electron 128.0000000 magnetization augmentation part 128.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 488.31618670 Ewald energy TEWEN = -7981.90868439 -Hartree energ DENC = -4223.93539453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 601.39069753 PAW double counting = 10144.44110601 -10085.49656752 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1730.64207920 atomic energy EATOM = 12612.92022056 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.91451483 eV energy without entropy = -174.91451483 energy(sigma->0) = -174.91451483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 12.6960: real time 12.7024 BZINTS: Fermi energy: -0.437390;128.000000 electrons Band energy:***********; BLOECHL correction: 0.000000 DOS: cpu time 0.0080: real time 0.0064 CHARGE: cpu time 0.8680: real time 0.8710 MIXING: cpu time 0.0040: real time 0.0027 -------------------------------------------- LOOP: cpu time 13.5800: real time 13.5830 eigenvalue-minimisations : 6804 total energy-change (2. order) :-0.3552496E-01 (-0.3547255E-01) number of electron 127.9999997 magnetization augmentation part 16.8994948 magnetization Broyden mixing: rms(total) = 0.11750E+02 rms(broyden)= 0.11750E+02 rms(prec ) = 0.11993E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 488.31618670 Ewald energy TEWEN = -7981.90868439 -Hartree energ DENC = -4223.93539453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 601.39069753 PAW double counting = 10144.44110601 -10085.49656752 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1730.67760416 atomic energy EATOM = 12612.92022056 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.95003979 eV energy without entropy = -174.95003979 energy(sigma->0) = -174.95003979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.0680: real time 0.0690 SETDIJ: cpu time 0.0080: real time 0.0088 EDDAV: cpu time 11.9640: real time 11.9627 BZINTS: Fermi energy: 2.877159;128.000000 electrons Band energy:***********; BLOECHL correction: 0.000000 DOS: cpu time 0.0080: real time 0.0088 CHARGE: cpu time 0.8680: real time 0.8679 MIXING: cpu time 0.0040: real time 0.0024 -------------------------------------------- LOOP: cpu time 12.9200: real time 12.9202 eigenvalue-minimisations : 6392 total energy-change (2. order) : 0.2623289E+02 (-0.2307354E+02) number of electron 128.0000002 magnetization augmentation part 17.4141994 magnetization Broyden mixing: rms(total) = 0.25908E+01 rms(broyden)= 0.25888E+01 rms(prec ) = 0.30755E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9621 0.9621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 488.31618670 Ewald energy TEWEN = -7981.90868439 -Hartree energ DENC = -4196.09474746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 608.48642164 PAW double counting = 12961.05002634 -12928.60553833 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1712.88103888 atomic energy EATOM = 12612.92022056 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.71715383 eV energy without entropy = -148.71715383 energy(sigma->0) = -148.71715383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.0680: real time 0.0690 SETDIJ: cpu time 0.0080: real time 0.0090 EDDAV: cpu time 11.5920: real time 11.5922 BZINTS: Fermi energy: 2.029634;128.000000 electrons Band energy:***********; BLOECHL correction: 0.000000 DOS: cpu time 0.0080: real time 0.0063 CHARGE: cpu time 0.8720: real time 0.8745 MIXING: cpu time 0.0040: real time 0.0026 -------------------------------------------- LOOP: cpu time 12.5520: real time 12.5542 eigenvalue-minimisations : 6168 total energy-change (2. order) : 0.9684443E+00 (-0.9426989E+01) number of electron 127.9999996 magnetization augmentation part 16.6727535 magnetization Broyden mixing: rms(total) = 0.39839E+01 rms(broyden)= 0.39834E+01 rms(prec ) = 0.41722E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1678 1.7813 0.5542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 488.31618670 Ewald energy TEWEN = -7981.90868439 -Hartree energ DENC = -4238.93909243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 605.07571664 PAW double counting = 13895.09276682 -13853.42010500 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1674.88571847 atomic energy EATOM = 12612.92022056 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -147.74870957 eV energy without entropy = -147.74870957 energy(sigma->0) = -147.74870957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.0720: real time 0.0697 SETDIJ: cpu time 0.0080: real time 0.0089 EDDAV: cpu time 11.5400: real time 11.5419 BZINTS: Fermi energy: 1.952089;128.000000 electrons Band energy:***********; BLOECHL correction: 0.000000 DOS: cpu time 0.0080: real time 0.0088 CHARGE: cpu time 0.8280: real time 0.8285 MIXING: cpu time 0.0040: real time 0.0025 -------------------------------------------- LOOP: cpu time 12.4600: real time 12.4610 eigenvalue-minimisations : 6256 total energy-change (2. order) : 0.7279004E+01 (-0.1286808E+01) number of electron 127.9999998 magnetization augmentation part 16.9217762 magnetization Broyden mixing: rms(total) = 0.73444E+00 rms(broyden)= 0.73430E+00 rms(prec ) = 0.78305E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1566 1.8529 1.0356 0.5814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 488.31618670 Ewald energy TEWEN = -7981.90868439 -Hartree energ DENC = -4196.61878497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 605.14594055 PAW double counting = 15220.71374060 -15187.72956345 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1701.30876116 atomic energy EATOM = 12612.92022056 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.46970556 eV energy without entropy = -140.46970556 energy(sigma->0) = -140.46970556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.0680: real time 0.0667 SETDIJ: cpu time 0.0080: real time 0.0081 EDDAV: cpu time 12.8200: real time 12.8221 BZINTS: Fermi energy: 1.934635;128.000000 electrons Band energy:***********; BLOECHL correction: 0.000000 DOS: cpu time 0.0080: real time 0.0088 CHARGE: cpu time 0.8840: real time 0.8833 MIXING: cpu time 0.0040: real time 0.0027 -------------------------------------------- LOOP: cpu time 13.7920: real time 13.7925 eigenvalue-minimisations : 7300 total energy-change (2. order) :-0.1335728E+00 (-0.5065467E+00) number of electron 127.9999999 magnetization augmentation part 17.0050035 magnetization Broyden mixing: rms(total) = 0.39824E+00 rms(broyden)= 0.39792E+00 rms(prec ) = 0.44072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0623 1.9484 0.6300 0.8354 0.8354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 488.31618670 Ewald energy TEWEN = -7981.90868439 -Hartree energ DENC = -4192.29476965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 605.42282012 PAW double counting = 15453.90419766 -15423.25560767 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1703.70764171 atomic energy EATOM = 12612.92022056 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.60327838 eV energy without entropy = -140.60327838 energy(sigma->0) = -140.60327838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.0720: real time 0.0721 SETDIJ: cpu time 0.0080: real time 0.0083 EDDAV: cpu time 12.5880: real time 12.5906 BZINTS: Fermi energy: 2.099074;128.000000 electrons Band energy:***********; BLOECHL correction: 0.000000 DOS: cpu time 0.0080: real time 0.0075 CHARGE: cpu time 0.8120: real time 0.8105 MIXING: cpu time 0.0000: real time 0.0027 -------------------------------------------- LOOP: cpu time 13.4880: real time 13.4923 eigenvalue-minimisations : 7100 total energy-change (2. order) : 0.1212854E+00 (-0.3893300E-01) number of electron 127.9999998 magnetization augmentation part 16.9897811 magnetization Broyden mixing: rms(total) = 0.18335E+00 rms(broyden)= 0.18332E+00 rms(prec ) = 0.18767E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2526 2.0305 2.0305 0.6119 0.7950 0.7950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 488.31618670 Ewald energy TEWEN = -7981.90868439 -Hartree energ DENC = -4192.54025305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 605.25305722 PAW double counting = 15465.96144559 -15435.28099469 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1703.20297094 atomic energy EATOM = 12612.92022056 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.48199300 eV energy without entropy = -140.48199300 energy(sigma->0) = -140.48199300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.0640: real time 0.0672 SETDIJ: cpu time 0.0120: real time 0.0090 EDDAV: cpu time 11.8200: real time 11.8243 BZINTS: Fermi energy: 2.066981;128.000000 electrons Band energy:***********; BLOECHL correction: 0.000000 DOS: cpu time 0.0120: real time 0.0105 CHARGE: cpu time 0.8320: real time 0.8311 MIXING: cpu time 0.0040: real time 0.0035 -------------------------------------------- LOOP: cpu time 12.7480: real time 12.7461 eigenvalue-minimisations : 6668 total energy-change (2. order) :-0.9225044E-03 (-0.1415841E-01) number of electron 127.9999998 magnetization augmentation part 16.9828742 magnetization Broyden mixing: rms(total) = 0.62351E-01 rms(broyden)= 0.62299E-01 rms(prec ) = 0.68224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2163 2.2425 2.2425 0.8010 0.5943 0.7088 0.7088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 488.31618670 Ewald energy TEWEN = -7981.90868439 -Hartree energ DENC = -4191.89125090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 605.17364903 PAW double counting = 15368.96554236 -15338.26126871 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1703.79731016 atomic energy EATOM = 12612.92022056 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.48291550 eV energy without entropy = -140.48291550 energy(sigma->0) = -140.48291550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.0680: real time 0.0689 SETDIJ: cpu time 0.0080: real time 0.0087 EDDAV: cpu time 13.7600: real time 13.7605 BZINTS: Fermi energy: 2.022466;128.000000 electrons Band energy:***********; BLOECHL correction: 0.000000 DOS: cpu time 0.0120: real time 0.0104 CHARGE: cpu time 0.8720: real time 0.8729 MIXING: cpu time 0.0040: real time 0.0032 -------------------------------------------- LOOP: cpu time 14.7240: real time 14.7255 eigenvalue-minimisations : 7696 total energy-change (2. order) : 0.9042849E-03 (-0.1068244E-02) number of electron 127.9999998 magnetization augmentation part 16.9864261 magnetization Broyden mixing: rms(total) = 0.54687E-01 rms(broyden)= 0.54683E-01 rms(prec ) = 0.59737E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2011 2.2312 2.2312 1.0088 0.8329 0.8329 0.6442 0.6266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 488.31618670 Ewald energy TEWEN = -7981.90868439 -Hartree energ DENC = -4191.71636797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 605.15111342 PAW double counting = 15366.86330853 -15336.26596588 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1703.84182218 atomic energy EATOM = 12612.92022056 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.48201122 eV energy without entropy = -140.48201122 energy(sigma->0) = -140.48201122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.0680: real time 0.0703 SETDIJ: cpu time 0.0120: real time 0.0088 EDDAV: cpu time 12.1680: real time 12.1717 BZINTS: Fermi energy: 2.006305;128.000000 electrons Band energy:***********; BLOECHL correction: 0.000000 DOS: cpu time 0.0120: real time 0.0105 CHARGE: cpu time 0.8720: real time 0.8718 MIXING: cpu time 0.0040: real time 0.0034 -------------------------------------------- LOOP: cpu time 13.1360: real time 13.1373 eigenvalue-minimisations : 6624 total energy-change (2. order) : 0.1857162E-02 (-0.4587163E-03) number of electron 127.9999998 magnetization augmentation part 16.9871624 magnetization Broyden mixing: rms(total) = 0.25376E-01 rms(broyden)= 0.25372E-01 rms(prec ) = 0.28254E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2050 2.2019 2.2019 1.0827 1.0827 0.9749 0.6062 0.7446 0.7446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 488.31618670 Ewald energy TEWEN = -7981.90868439 -Hartree energ DENC = -4192.14030909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 605.18053507 PAW double counting = 15383.71902644 -15353.18930549 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1703.37782386 atomic energy EATOM = 12612.92022056 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.48015406 eV energy without entropy = -140.48015406 energy(sigma->0) = -140.48015406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.0680: real time 0.0678 SETDIJ: cpu time 0.0080: real time 0.0087 EDDAV: cpu time 12.4920: real time 12.4999 BZINTS: Fermi energy: 2.009678;128.000000 electrons Band energy:***********; BLOECHL correction: 0.000000 DOS: cpu time 0.0120: real time 0.0104 CHARGE: cpu time 0.8720: real time 0.8711 MIXING: cpu time 0.0040: real time 0.0033 -------------------------------------------- LOOP: cpu time 13.4560: real time 13.4620 eigenvalue-minimisations : 6860 total energy-change (2. order) : 0.4541438E-03 (-0.1652638E-03) number of electron 127.9999998 magnetization augmentation part 16.9867003 magnetization Broyden mixing: rms(total) = 0.11138E-01 rms(broyden)= 0.11134E-01 rms(prec ) = 0.12323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2303 2.4416 1.8389 1.8389 0.6081 0.9229 0.9277 0.9277 0.7833 0.7833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 488.31618670 Ewald energy TEWEN = -7981.90868439 -Hartree energ DENC = -4192.51085685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 605.20202379 PAW double counting = 15389.04082455 -15358.51958520 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1703.01982909 atomic energy EATOM = 12612.92022056 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.47969991 eV energy without entropy = -140.47969991 energy(sigma->0) = -140.47969991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.0680: real time 0.0711 SETDIJ: cpu time 0.0120: real time 0.0086 EDDAV: cpu time 13.1360: real time 13.1437 BZINTS: Fermi energy: 2.009362;128.000000 electrons Band energy:***********; BLOECHL correction: 0.000000 DOS: cpu time 0.0120: real time 0.0105 CHARGE: cpu time 0.8720: real time 0.8741 MIXING: cpu time 0.0040: real time 0.0034 -------------------------------------------- LOOP: cpu time 14.1040: real time 14.1121 eigenvalue-minimisations : 7352 total energy-change (2. order) : 0.8571763E-04 (-0.5603733E-04) number of electron 127.9999998 magnetization augmentation part 16.9874517 magnetization Broyden mixing: rms(total) = 0.15133E-02 rms(broyden)= 0.14944E-02 rms(prec ) = 0.16818E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2507 2.4905 1.9225 1.9225 1.1279 0.6085 1.0019 0.9406 0.9406 0.7758 0.7758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 488.31618670 Ewald energy TEWEN = -7981.90868439 -Hartree energ DENC = -4192.68859585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 605.21664431 PAW double counting = 15392.57941585 -15362.06944544 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1702.84535595 atomic energy EATOM = 12612.92022056 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.47961420 eV energy without entropy = -140.47961420 energy(sigma->0) = -140.47961420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.0720: real time 0.0719 SETDIJ: cpu time 0.0080: real time 0.0081 EDDAV: cpu time 11.8400: real time 11.8400 BZINTS: Fermi energy: 2.010122;128.000000 electrons Band energy:***********; BLOECHL correction: 0.000000 DOS: cpu time 0.0080: real time 0.0075 CHARGE: cpu time 0.8720: real time 0.8727 MIXING: cpu time 0.0040: real time 0.0038 -------------------------------------------- LOOP: cpu time 12.8040: real time 12.8047 eigenvalue-minimisations : 6472 total energy-change (2. order) :-0.9718253E-05 (-0.4513529E-05) number of electron 127.9999998 magnetization augmentation part 16.9873208 magnetization Broyden mixing: rms(total) = 0.79386E-03 rms(broyden)= 0.79305E-03 rms(prec ) = 0.87444E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2716 2.4656 1.9821 1.9821 1.5548 1.2052 0.6084 0.9091 0.8470 0.8470 0.7934 0.7934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 488.31618670 Ewald energy TEWEN = -7981.90868439 -Hartree energ DENC = -4192.76310748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 605.21913731 PAW double counting = 15392.46253513 -15361.94515375 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1702.78075800 atomic energy EATOM = 12612.92022056 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.47962391 eV energy without entropy = -140.47962391 energy(sigma->0) = -140.47962391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.0680: real time 0.0700 SETDIJ: cpu time 0.0120: real time 0.0089 EDDAV: cpu time 10.8200: real time 10.8211 BZINTS: Fermi energy: 2.010204;128.000000 electrons Band energy:***********; BLOECHL correction: 0.000000 DOS: cpu time 0.0080: real time 0.0105 CHARGE: cpu time 0.8840: real time 0.8824 MIXING: cpu time 0.0040: real time 0.0037 -------------------------------------------- LOOP: cpu time 11.7960: real time 11.7971 eigenvalue-minimisations : 5420 total energy-change (2. order) :-0.1707058E-05 (-0.3775422E-06) number of electron 127.9999998 magnetization augmentation part 16.9874079 magnetization Broyden mixing: rms(total) = 0.80795E-03 rms(broyden)= 0.80785E-03 rms(prec ) = 0.92081E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3277 2.5259 2.4824 1.9073 1.9073 1.1612 1.1612 0.6085 0.8548 0.8834 0.8834 0.7784 0.7784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 488.31618670 Ewald energy TEWEN = -7981.90868439 -Hartree energ DENC = -4192.78833247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 605.22084308 PAW double counting = 15392.16638289 -15361.64618207 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1702.76005992 atomic energy EATOM = 12612.92022056 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.47962562 eV energy without entropy = -140.47962562 energy(sigma->0) = -140.47962562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.0720: real time 0.0723 SETDIJ: cpu time 0.0080: real time 0.0086 EDDAV: cpu time 9.3880: real time 9.3895 BZINTS: Fermi energy: 2.010445;128.000000 electrons Band energy:***********; BLOECHL correction: 0.000000 DOS: cpu time 0.0120: real time 0.0103 -------------------------------------------- LOOP: cpu time 9.5280: real time 9.5320 eigenvalue-minimisations : 4460 total energy-change (2. order) : 0.2873276E-06 (-0.2851557E-06) number of electron 127.9999998 magnetization augmentation part 16.9874079 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 488.31618670 Ewald energy TEWEN = -7981.90868439 -Hartree energ DENC = -4192.80551288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 605.22087078 PAW double counting = 15391.97190580 -15361.44903777 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1702.74557414 atomic energy EATOM = 12612.92022056 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.47962533 eV energy without entropy = -140.47962533 energy(sigma->0) = -140.47962533 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FORNL : cpu time 5.8120: real time 5.8184 STRESS: cpu time 4.6760: real time 4.6777 FORCOR: cpu time 0.0840: real time 0.0833 FORHAR: cpu time 0.0280: real time 0.0290 MIXING: cpu time 0.0040: real time 0.0039 OFIELD: cpu time 0.0000: real time 0.0000 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 488.31619 488.31619 488.31619 Ewald -2277.73620 -2331.98344 -3372.21018 0.00000 0.00002 0.00000 Hartree 1789.71744 1708.00309 695.08054 -0.00000 0.00000 -0.00000 E(xc) -616.04176 -615.50374 -615.57878 -0.00000 -0.00000 -0.00000 Local -1781.13360 -1674.59535 372.91577 0.00000 -0.00001 -0.00000 n-local -359.50106 -359.47227 -359.52715 -0.85856 -0.00000 0.00000 augment 211.05341 213.55675 213.85346 -0.00000 -0.00000 -0.00000 Kinetic 2545.32619 2571.67138 2577.13487 -4.43305 -0.00000 0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.00061 -0.00739 -0.01526 0.00000 0.00000 0.00000 in kB 0.00465 -0.05616 -0.11597 0.00000 0.00000 0.00000 external pressure = -0.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 210.86 direct lattice vectors reciprocal lattice vectors 3.684399386 0.000000000 0.000000000 0.271414658 0.000000000 0.000000000 0.000000000 3.866508933 0.000000000 0.000000000 0.258631240 0.000000000 0.000000000 0.000000000 14.801910580 0.000000000 0.000000000 0.067558846 length of vectors 3.684399386 3.866508933 14.801910580 0.271414658 0.258631240 0.067558846 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.156E-03 -.277E+02 -.302E+03 0.201E-13 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-.455E-04 -.109E-14 -.114E-12 0.000E+00 0.282E-16 -.355E-14 0.622E-14 0.138E-06 -.704E-08 0.748E-06 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.92110 1.67262 8.85430 0.000000 0.000029 0.000995 2.76330 2.19389 5.94761 0.000000 -0.000029 -0.000995 2.76330 3.60588 13.34857 -0.000000 0.000029 -0.000995 0.92110 0.26063 1.45334 0.000000 -0.000029 0.000995 0.92110 1.81798 10.52254 0.000000 -0.000008 0.001217 2.76330 2.04853 4.27937 0.000000 0.000008 -0.001217 2.76330 3.75123 11.68032 0.000000 -0.000008 -0.001217 0.92110 0.11527 3.12159 0.000000 0.000008 0.001217 0.92110 1.92720 6.47804 0.000000 -0.000188 -0.000334 2.76330 1.93931 8.32387 0.000000 0.000188 0.000334 2.76330 3.86046 0.92291 0.000000 -0.000188 0.000334 0.92110 0.00605 13.87900 0.000000 0.000188 -0.000334 0.92110 3.79128 8.63017 0.000000 -0.000338 0.000763 2.76330 1.85802 13.57269 0.000000 -0.000338 -0.000763 2.76330 0.07523 6.17174 0.000000 0.000338 -0.000763 0.92110 2.00849 1.22922 0.000000 0.000338 0.000763 ----------------------------------------------------------------------------------- total drift: -0.002080 0.000266 -0.000045 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -140.47962533 eV energy without entropy= -140.47962533 energy(sigma->0) = -140.47962533 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0800: real time 0.0792 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0280: real time 0.0288 FEWALD executed in parallel FEWALD: cpu time 0.0000: real time 0.0011 GENKIN: cpu time 0.0360: real time 0.0338 ORTHCH: cpu time 0.6160: real time 0.6154 LOOP+: cpu time 242.0440: real time 242.0995 ----------------------------------------- Iteration 2( 1) --------------------------------------- POTLOK: cpu time 0.0680: real time 0.0684 SETDIJ: cpu time 0.0080: real time 0.0086 EDDAV: cpu time 7.7000: real time 7.7040 BZINTS: Fermi energy: 2.010523;128.000000 electrons Band energy:***********; BLOECHL correction: 0.000000 DOS: cpu time 0.0120: real time 0.0104 CHARGE: cpu time 0.8800: real time 0.8821 MIXING: cpu time 0.0040: real time 0.0023 -------------------------------------------- LOOP: cpu time 8.6720: real time 8.6774 eigenvalue-minimisations : 3100 total energy-change (2. order) : 0.2258821E-06 (-0.5037458E-07) number of electron 127.9999998 magnetization augmentation part 16.9873275 magnetization Broyden mixing: rms(total) = 0.12288E-03 rms(broyden)= 0.12287E-03 rms(prec ) = 0.12727E-03 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 488.31683577 Ewald energy TEWEN = -7981.91651173 -Hartree energ DENC = -4192.80860955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 605.22143953 PAW double counting = 15391.91834996 -15361.39564049 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1702.73570944 atomic energy EATOM = 12612.92022056 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.47962540 eV energy without entropy = -140.47962540 energy(sigma->0) = -140.47962540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- POTLOK: cpu time 0.0720: real time 0.0717 SETDIJ: cpu time 0.0080: real time 0.0083 EDDAV: cpu time 7.6360: real time 7.6350 BZINTS: Fermi energy: 2.010490;128.000000 electrons Band energy:***********; BLOECHL correction: 0.000000 DOS: cpu time 0.0080: real time 0.0104 CHARGE: cpu time 0.8840: real time 0.8854 MIXING: cpu time 0.0040: real time 0.0026 -------------------------------------------- LOOP: cpu time 8.6120: real time 8.6143 eigenvalue-minimisations : 3088 total energy-change (2. order) : 0.6948540E-09 (-0.7530042E-08) number of electron 127.9999998 magnetization augmentation part 16.9873415 magnetization Broyden mixing: rms(total) = 0.43319E-04 rms(broyden)= 0.43283E-04 rms(prec ) = 0.46688E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1773 1.1773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 488.31683577 Ewald energy TEWEN = -7981.91651173 -Hartree energ DENC = -4192.80712912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 605.22137119 PAW double counting = 15391.94881955 -15361.42640925 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1702.73682236 atomic energy EATOM = 12612.92022056 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.47962540 eV energy without entropy = -140.47962540 energy(sigma->0) = -140.47962540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- POTLOK: cpu time 0.0720: real time 0.0699 SETDIJ: cpu time 0.0080: real time 0.0083 EDDAV: cpu time 7.6680: real time 7.6724 BZINTS: Fermi energy: 2.010501;128.000000 electrons Band energy:***********; BLOECHL correction: 0.000000 DOS: cpu time 0.0120: real time 0.0105 CHARGE: cpu time 0.8880: real time 0.8898 MIXING: cpu time 0.0040: real time 0.0025 -------------------------------------------- LOOP: cpu time 8.6520: real time 8.6546 eigenvalue-minimisations : 3088 total energy-change (2. order) :-0.2271372E-07 (-0.2228344E-08) number of electron 127.9999998 magnetization augmentation part 16.9873334 magnetization Broyden mixing: rms(total) = 0.39830E-04 rms(broyden)= 0.39824E-04 rms(prec ) = 0.41745E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2587 1.9047 0.6126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 488.31683577 Ewald energy TEWEN = -7981.91651173 -Hartree energ DENC = -4192.80718444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 605.22130633 PAW double counting = 15391.96558569 -15361.44321138 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -1702.73666622 atomic energy EATOM = 12612.92022056 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.47962542 eV energy without entropy = -140.47962542 energy(sigma->0) = -140.47962542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- POTLOK: cpu time 0.0720: real time 0.0724 SETDIJ: cpu time 0.0080: real time 0.0087 EDDAV: cpu time 7.9560: real time 7.9540 BZINTS: Fermi energy: 2.010491;128.000000 electrons Band energy:***********; BLOECHL correction: 0.000000 DOS: cpu time 0.0080: real time 0.0106 -------------------------------------------- LOOP: cpu time 8.0960: real time 8.0976 eigenvalue-minimisations : 3076 total energy-change (2. order) :-0.4691174E-08 (-0.6613109E-09) number of electron 127.9999998 magnetization augmentation part 16.9873334 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 488.31683577 Ewald energy TEWEN = -7981.91651173 -Hartree energ DENC = -4192.80655259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 605.22128431 PAW double counting = 15391.97898494 -15361.45677712 entropy T*S EENTRO = 0.00000000 eigenvalues 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-359.49933 -359.47109 -359.52635 -0.85856 -0.00000 -0.00000 augment 211.05345 213.55705 213.85401 -0.00000 -0.00000 0.00000 Kinetic 2545.32397 2571.67073 2577.13503 -4.43310 -0.00000 0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.00073 -0.00543 -0.01223 -0.00000 0.00000 0.00000 in kB -0.00557 -0.04128 -0.09292 -0.00000 0.00000 0.00000 external pressure = -0.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 210.86 direct lattice vectors reciprocal lattice vectors 3.684399523 0.000000000 0.000000000 0.271414648 -0.000000000 0.000000000 0.000000000 3.866507210 0.000000000 0.000000000 0.258631355 0.000000000 0.000000000 0.000000000 14.801896956 0.000000000 0.000000000 0.067558908 length of vectors 3.684399523 3.866507210 14.801896956 0.271414648 0.258631355 0.067558908 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.156E-03 -.277E+02 -.302E+03 0.225E-13 0.237E+02 0.307E+03 -.139E-16 0.398E+01 -.451E+01 0.173E-08 0.316E-04 0.216E-03 -.156E-03 0.277E+02 0.302E+03 0.570E-13 -.237E+02 -.307E+03 0.139E-16 -.398E+01 0.451E+01 0.173E-08 -.316E-04 -.195E-03 -.917E-04 -.277E+02 0.302E+03 0.426E-13 0.237E+02 -.307E+03 0.139E-16 0.398E+01 0.451E+01 0.176E-08 0.316E-04 -.219E-03 -.917E-04 0.277E+02 -.302E+03 -.229E-13 -.237E+02 0.307E+03 -.139E-16 -.398E+01 -.451E+01 0.176E-08 -.316E-04 0.198E-03 -.138E-03 -.235E+02 -.387E+03 -.137E-14 0.263E+02 0.421E+03 -.222E-18 -.279E+01 -.340E+02 0.448E-09 0.282E-06 0.571E-04 -.138E-03 0.235E+02 0.387E+03 -.399E-14 -.263E+02 -.421E+03 0.222E-18 0.279E+01 0.340E+02 0.448E-09 -.291E-06 -.545E-04 -.128E-03 -.235E+02 0.387E+03 -.119E-13 0.263E+02 -.421E+03 0.212E-18 -.279E+01 0.340E+02 0.442E-09 0.286E-06 -.594E-04 -.128E-03 0.235E+02 -.387E+03 -.103E-13 -.263E+02 0.421E+03 -.212E-18 0.279E+01 -.340E+02 0.442E-09 -.289E-06 0.566E-04 -.109E-03 0.382E+02 0.114E+03 -.459E-13 -.433E+02 -.109E+03 0.932E-19 0.507E+01 -.519E+01 -.738E-09 -.102E-05 -.486E-04 -.109E-03 -.382E+02 -.114E+03 -.203E-13 0.433E+02 0.109E+03 -.932E-19 -.507E+01 0.519E+01 -.738E-09 0.100E-05 0.590E-04 -.848E-04 0.382E+02 -.114E+03 0.525E-13 -.433E+02 0.109E+03 0.864E-19 0.507E+01 0.519E+01 -.725E-09 -.101E-05 0.496E-04 -.848E-04 -.382E+02 0.114E+03 -.385E-13 0.433E+02 -.109E+03 -.864E-19 -.507E+01 -.519E+01 -.725E-09 0.101E-05 -.598E-04 -.171E-03 0.105E+03 -.102E+03 0.772E-14 -.118E+03 0.972E+02 -.139E-16 0.134E+02 0.432E+01 0.791E-09 0.215E-04 0.801E-04 -.162E-03 0.105E+03 0.102E+03 -.728E-14 -.118E+03 -.972E+02 0.224E-19 0.134E+02 -.432E+01 0.791E-09 0.215E-04 -.812E-04 -.171E-03 -.105E+03 0.102E+03 -.708E-14 0.118E+03 -.972E+02 0.416E-16 -.134E+02 -.432E+01 0.791E-09 -.214E-04 -.703E-04 -.162E-03 -.105E+03 -.102E+03 -.301E-15 0.118E+03 0.972E+02 0.277E-16 -.134E+02 0.432E+01 0.791E-09 -.214E-04 0.716E-04 ----------------------------------------------------------------------------------------------- -.208E-02 0.266E-03 -.455E-04 0.126E-13 -.995E-13 -.369E-12 0.555E-16 0.000E+00 -.888E-15 0.901E-08 0.111E-08 0.269E-06 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.92110 1.67262 8.85429 0.000000 0.000119 0.000781 2.76330 2.19389 5.94761 -0.000000 -0.000119 -0.000781 2.76330 3.60587 13.34855 -0.000000 0.000119 -0.000781 0.92110 0.26063 1.45334 -0.000000 -0.000119 0.000781 0.92110 1.81798 10.52254 -0.000000 -0.000088 0.000431 2.76330 2.04853 4.27936 0.000000 0.000088 -0.000431 2.76330 3.75123 11.68031 -0.000000 -0.000088 -0.000431 0.92110 0.11527 3.12159 0.000000 0.000088 0.000431 0.92110 1.92720 6.47804 -0.000000 -0.000155 -0.000343 2.76330 1.93931 8.32386 0.000000 0.000155 0.000343 2.76330 3.86045 0.92291 -0.000000 -0.000155 0.000343 0.92110 0.00605 13.87898 0.000000 0.000155 -0.000343 0.92110 3.79127 8.63017 -0.000000 -0.000271 0.000843 2.76330 1.85802 13.57268 -0.000000 -0.000271 -0.000843 2.76330 0.07523 6.17173 0.000000 0.000271 -0.000843 0.92110 2.00849 1.22922 0.000000 0.000271 0.000843 ----------------------------------------------------------------------------------- total drift: -0.002080 0.000266 -0.000045 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -140.47962542 eV energy without entropy= -140.47962542 energy(sigma->0) = -140.47962542 d Force = 0.1061213E-07[ 0.843E-08, 0.128E-07] d Energy = 0.8815550E-07-0.775E-07 d Force = 0.3768243E-02[ 0.377E-02, 0.377E-02] d Ewald = 0.7827341E-02-0.406E-02 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0800: real time 0.0806 -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.000000 1 .order -0.000000 -0.000000 -0.000000 (g-gl).g = 0.302E-07 g.g = 0.302E-07 gl.gl = 0.000E+00 g(Force) = 0.128E-07 g(Stress)= 0.174E-07 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 3.73095 (harmonic = 3.73095) maximal distance =0.00000438 next E = -140.479625 (d E = -0.00000) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation LOOP+: cpu time 45.8000: real time 45.8130 4ORBIT: cpu time 0.0000: real time 0.0000 total charge # of ion s p d tot ---------------------------------------- 1 2.426 6.366 3.903 12.695 2 2.426 6.366 3.903 12.695 3 2.426 6.366 3.903 12.695 4 2.426 6.366 3.903 12.695 5 1.614 3.344 0.000 4.957 6 1.614 3.344 0.000 4.957 7 1.614 3.344 0.000 4.957 8 1.614 3.344 0.000 4.957 9 1.565 3.488 0.000 5.053 10 1.565 3.488 0.000 5.053 11 1.565 3.488 0.000 5.053 12 1.565 3.488 0.000 5.053 13 1.581 3.443 0.000 5.024 14 1.581 3.443 0.000 5.024 15 1.581 3.443 0.000 5.024 16 1.581 3.443 0.000 5.024 ------------------------------------------------ tot 28.743 66.561 15.611 110.915 BZINTS: Fermi energy: 2.010491;128.000000 electrons Band energy:***********; BLOECHL correction: 0.000000 total amount of memory used by VASP on root node 80740. kBytes ======================================================================== base : 30000. kBytes nonl-proj : 7984. kBytes fftplans : 3225. kBytes grid : 5258. kBytes one-center: 31. kBytes wavefun : 34242. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 292.296 User time (sec): 290.020 System time (sec): 2.276 Elapsed time (sec): 292.366 Maximum memory used (kb): 105620. Average memory used (kb): 0. Minor page faults: 18847 Major page faults: 0 Voluntary context switches: 26