vasp.5.4.1 24Jun15 (build Sep 15 2015 10:29:54) complex executed on IFC91_ompi date 2017.09.01 09:51:23 running on 8 total cores distrk: each k-point on 8 cores, 1 groups distr: one band on NCORES_PER_BAND= 4 cores, 2 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Zn 06Sep2000 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE Zn 06Sep2000 VRHFIN =Zn: d10 p2 LEXCH = PE EATOM = 1748.8345 eV, 128.5357 Ry TITEL = PAW_PBE Zn 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.000 partial core radius POMASS = 65.390; ZVAL = 12.000 mass and valenz RCORE = 2.300 outmost cutoff radius RWIGS = 2.400; RWIGS = 1.270 wigner-seitz radius (au A) ENMAX = 276.723; ENMIN = 207.542 eV RCLOC = 1.828 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 575.892 DEXC = 0.000 RMAX = 2.347 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.324 radius for radial grids RDEPT = 1.788 core radius for aug-charge Atomic configuration 9 entries n l j E occ. 1 0 0.50 -9524.6913 2.0000 2 0 0.50 -1158.1882 2.0000 2 1 1.50 -1003.8506 6.0000 3 0 0.50 -129.2194 2.0000 3 1 1.50 -83.3890 6.0000 3 2 2.50 -10.1410 10.0000 4 0 0.50 -5.9785 2.0000 4 1 0.50 -4.0817 0.0000 4 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -10.1410010 23 2.300 2 -11.5015836 23 2.300 0 -5.9785163 23 2.300 0 1.1858015 23 2.300 1 -2.7211652 23 2.300 1 13.2444212 23 2.300 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= 2 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= 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 = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 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 ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'small supercell' and for smaller cells | | it is recommended to use the reciprocal-space projection scheme! | | The real space optimization is not efficient for small cells and it | | is also less accurate ... | | Therefore set LREAL=.FALSE. in the INCAR file | | | ----------------------------------------------------------------------------- Optimization of the real space projectors (new method) maximal supplied QI-value = 16.25 optimisation between [QCUT,QGAM] = [ 11.38, 22.75] = [ 36.24,144.96] Ry Optimized for a Real-space Cutoff 1.39 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 2 8 11.376 46.356 0.27E-03 0.53E-04 0.10E-06 2 8 11.376 41.843 0.28E-03 0.56E-04 0.10E-06 0 9 11.376 48.958 0.76E-04 0.12E-03 0.19E-06 0 9 11.376 32.776 0.72E-04 0.11E-03 0.18E-06 1 9 11.376 17.787 0.48E-03 0.13E-03 0.16E-06 1 9 11.376 14.435 0.43E-03 0.12E-03 0.15E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 11.31, 22.82] = [ 35.82,145.81] Ry Optimized for a Real-space Cutoff 1.16 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 11.310 187.594 0.35E-03 0.37E-03 0.44E-07 0 8 11.310 164.243 0.34E-03 0.37E-03 0.44E-07 1 7 11.310 67.533 0.33E-03 0.37E-03 0.88E-07 1 7 11.310 50.729 0.32E-03 0.36E-03 0.86E-07 ----------------------------------------------------------------------------- | | | 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 Zn 06Sep2000 : energy of atom 1 EATOM=-1748.8345 kinetic energy error for atom= 0.0029 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 2 EATOM= -276.8230 kinetic energy error for atom= 0.0020 (will be added to EATOM!!) POSCAR: Zn S 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 0.000 0.000 0.000- 3 2.32 4 2.32 4 2.32 3 2.32 2 0.500 0.500 0.500- 3 2.32 4 2.32 3 2.32 4 2.32 3 0.250 0.500 0.000- 1 2.32 2 2.32 2 2.32 1 2.32 4 0.750 0.000 0.500- 1 2.32 2 2.32 1 2.32 2 2.32 LATTYP: Found a simple tetragonal cell. ALAT = 3.7844987492 C/A-ratio = 1.4183522045 Lattice vectors: A1 = ( 0.0000000000, 3.7844987492, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, -3.7844987492) A3 = ( -5.3677521439, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a body centered tetragonal cell. ALAT = 3.7844987492 C/A-ratio = 1.4183522045 Lattice vectors: A1 = ( 2.6838760719, 1.8922493746, -1.8922493746) A2 = ( 2.6838760719, -1.8922493746, 1.8922493746) A3 = ( -2.6838760719, -1.8922493746, -1.8922493746) 2 primitive cells build up your supercell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 8 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry D_2d. Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a body centered tetragonal cell. ALAT = 3.7844987492 C/A-ratio = 1.4183522045 Lattice vectors: A1 = ( 2.6838760719, 1.8922493746, -1.8922493746) A2 = ( 2.6838760719, -1.8922493746, 1.8922493746) A3 = ( -2.6838760719, -1.8922493746, -1.8922493746) 2 primitive cells build up your supercell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 8 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry D_2d. Automatic generation of k-mesh. generate k-points for: 3 4 4 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 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 -1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 -1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000 7 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 8 1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000 Subroutine IBZKPT returns following result: =========================================== Found 12 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.000000 0.250000 0.000000 4.000000 0.333333 0.250000 0.000000 8.000000 0.000000 0.500000 0.000000 2.000000 0.333333 0.500000 0.000000 4.000000 0.000000 0.250000 0.250000 4.000000 0.333333 0.250000 0.250000 8.000000 0.000000 0.500000 0.250000 4.000000 0.333333 0.500000 0.250000 8.000000 0.000000 0.500000 0.500000 1.000000 0.333333 0.500000 0.500000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.062099 0.000000 0.000000 2.000000 0.000000 0.066059 0.000000 4.000000 0.062099 0.066059 0.000000 8.000000 0.000000 0.132118 0.000000 2.000000 0.062099 0.132118 0.000000 4.000000 0.000000 0.066059 0.066059 4.000000 0.062099 0.066059 0.066059 8.000000 0.000000 0.132118 0.066059 4.000000 0.062099 0.132118 0.066059 8.000000 0.000000 0.132118 0.132118 1.000000 0.062099 0.132118 0.132118 2.000000 TETIRR: Found 74 inequivalent tetrahedra from 288 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 12 k-points in BZ NKDIM = 12 number of bands NBANDS= 22 number of dos NEDOS = 301 number of ions NIONS = 4 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 17280 max r-space proj IRMAX = 2577 max aug-charges IRDMAX= 1085 dimension x,y,z NGX = 30 NGY = 24 NGZ = 24 dimension x,y,z NGXF= 30 NGYF= 24 NGZF= 24 support grid NGXF= 30 NGYF= 24 NGZF= 24 ions per type = 2 2 NGX,Y,Z is equivalent to a cutoff of 9.29, 10.54, 10.54 a.u. NGXF,Y,Z is equivalent to a cutoff of 9.29, 10.54, 10.54 a.u. I would recommend the setting: dimension x,y,z NGX = 29 NGY = 21 NGZ = 21 SYSTEM = Name POSCAR = Zn S Startparameter for this run: NWRITE = 2 write-flag & timer PREC = single 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. 9.79 6.90 6.90*2*pi/ulx,y,z ENINI = 500.0 initial cutoff ENAUG = 575.9 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-05 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= 0 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 Ionic relaxation EDIFFG = 0.1E-02 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 = 3 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 =****** mass= -0.658E-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 = 65.39 32.07 Ionic Valenz ZVAL = 12.00 6.00 Atomic Wigner-Seitz radii RWIGS = -1.00 -1.00 virtual crystal weights VCA = 1.00 1.00 NELECT = 36.0000 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 = 0.10 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 = 0.01 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.11E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 19.22 129.70 Fermi-wavevector in a.u.,A,eV,Ry = 1.271274 2.402360 21.988897 1.616138 Thomas-Fermi vector in A = 2.404216 Write flags LWAVE = T write WAVECAR LCHARG = T write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F 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 -------------------------------------------------------------------------------------------------------- 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 4 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) Fermi weights with tetrahedron method with Bloechl corrections -------------------------------------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 76.88 direct lattice vectors reciprocal lattice vectors 5.367752144 0.000000000 0.000000000 0.186297723 0.000000000 0.000000000 0.000000000 3.784498749 0.000000000 0.000000000 0.264235786 0.000000000 0.000000000 0.000000000 3.784498749 0.000000000 0.000000000 0.264235786 length of vectors 5.367752144 3.784498749 3.784498749 0.186297723 0.264235786 0.264235786 k-points in units of 2pi/SCALE and weight: read from INCAR 0.00000000 0.00000000 0.00000000 0.021 0.06209924 0.00000000 0.00000000 0.042 0.00000000 0.06605895 0.00000000 0.083 0.06209924 0.06605895 0.00000000 0.167 0.00000000 0.13211789 0.00000000 0.042 0.06209924 0.13211789 0.00000000 0.083 0.00000000 0.06605895 0.06605895 0.083 0.06209924 0.06605895 0.06605895 0.167 0.00000000 0.13211789 0.06605895 0.083 0.06209924 0.13211789 0.06605895 0.167 0.00000000 0.13211789 0.13211789 0.021 0.06209924 0.13211789 0.13211789 0.042 k-points in reciprocal lattice and weights: read from INCAR 0.00000000 0.00000000 0.00000000 0.021 0.33333333 0.00000000 0.00000000 0.042 0.00000000 0.25000000 0.00000000 0.083 0.33333333 0.25000000 0.00000000 0.167 0.00000000 0.50000000 0.00000000 0.042 0.33333333 0.50000000 0.00000000 0.083 0.00000000 0.25000000 0.25000000 0.083 0.33333333 0.25000000 0.25000000 0.167 0.00000000 0.50000000 0.25000000 0.083 0.33333333 0.50000000 0.25000000 0.167 0.00000000 0.50000000 0.50000000 0.021 0.33333333 0.50000000 0.50000000 0.042 position of ions in fractional coordinates (direct lattice) 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.25000000 0.50000000 0.00000000 0.75000000 0.00000000 0.50000000 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 0.00000000 2.68387607 1.89224937 1.89224937 1.34193804 1.89224937 0.00000000 4.02581411 0.00000000 1.89224937 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 1923 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 1952 k-point 3 : 0.0000 0.2500 0.0000 plane waves: 1940 k-point 4 : 0.3333 0.2500 0.0000 plane waves: 1947 k-point 5 : 0.0000 0.5000 0.0000 plane waves: 1958 k-point 6 : 0.3333 0.5000 0.0000 plane waves: 1954 k-point 7 : 0.0000 0.2500 0.2500 plane waves: 1958 k-point 8 : 0.3333 0.2500 0.2500 plane waves: 1957 k-point 9 : 0.0000 0.5000 0.2500 plane waves: 1958 k-point 10 : 0.3333 0.5000 0.2500 plane waves: 1956 k-point 11 : 0.0000 0.5000 0.5000 plane waves: 1964 k-point 12 : 0.3333 0.5000 0.5000 plane waves: 1956 maximum and minimum number of plane-waves per node : 516 465 maximum number of plane-waves: 1964 maximum index in each direction: IXMAX= 9 IYMAX= 6 IZMAX= 6 IXMIN= -10 IYMIN= -7 IZMIN= -7 WARNING: aliasing errors must be expected set NGX to 40 to avoid them WARNING: aliasing errors must be expected set NGY to 28 to avoid them WARNING: aliasing errors must be expected set NGZ to 28 to avoid them aliasing errors are usually negligible using standard VASP settings and one can safely disregard these warnings real space projection operators: total allocation : 879.47 KBytes max/ min on nodes : 239.62 200.11 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 32173. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 463. kBytes fftplans : 244. kBytes grid : 324. kBytes one-center: 15. kBytes wavefun : 1127. kBytes INWAV: cpu time 0.0000: real time 0.0000 Broyden mixing: mesh for mixing (old mesh) NGX = 19 NGY = 13 NGZ = 13 (NGX = 30 NGY = 24 NGZ = 24) gives a total of 3211 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 36.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 736 Maximum index for augmentation-charges 121 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.417 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 2x 2 FEWALD executed in parallel FEWALD: cpu time 0.0024: real time 0.0028 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.0030: real time 0.0065 SETDIJ: cpu time 0.0033: real time 0.0053 EDDAV: cpu time 0.3371: real time 0.3968 BZINTS: Fermi energy: 16.525789; 36.000000 electrons Band energy: 145.647346; BLOECHL correction: -0.220221 DOS: cpu time 0.0031: real time 0.0057 -------------------------------------------- LOOP: cpu time 0.3557: real time 0.4246 eigenvalue-minimisations : 528 total energy-change (2. order) : 0.2359824E+03 (-0.1748254E+04) number of electron 36.0000000 magnetization augmentation part 36.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 147.08766935 Ewald energy TEWEN = -2528.63530262 -Hartree energ DENC = -1368.65072340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 140.96226215 PAW double counting = 3343.44361914 -3692.01684003 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = 145.64734629 atomic energy EATOM = 4048.14435094 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 235.98238182 eV energy without entropy = 235.98238182 energy(sigma->0) = 235.98238182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 0.3527: real time 0.3909 BZINTS: Fermi energy: 4.727895; 36.000000 electrons Band energy: -84.659187; BLOECHL correction: 0.000000 DOS: cpu time 0.0012: real time 0.0012 -------------------------------------------- LOOP: cpu time 0.3553: real time 0.4000 eigenvalue-minimisations : 570 total energy-change (2. order) :-0.2303065E+03 (-0.2251399E+03) number of electron 36.0000000 magnetization augmentation part 36.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 147.08766935 Ewald energy TEWEN = -2528.63530262 -Hartree energ DENC = -1368.65072340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 140.96226215 PAW double counting = 3343.44361914 -3692.01684003 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -84.65918717 atomic energy EATOM = 4048.14435094 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5.67584835 eV energy without entropy = 5.67584835 energy(sigma->0) = 5.67584835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 0.3766: real time 0.4171 BZINTS: Fermi energy: 1.886510; 36.000000 electrons Band energy:-105.827228; BLOECHL correction: 0.000000 DOS: cpu time 0.0008: real time 0.0008 -------------------------------------------- LOOP: cpu time 0.3781: real time 0.4187 eigenvalue-minimisations : 618 total energy-change (2. order) :-0.2116804E+02 (-0.2107679E+02) number of electron 36.0000000 magnetization augmentation part 36.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 147.08766935 Ewald energy TEWEN = -2528.63530262 -Hartree energ DENC = -1368.65072340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 140.96226215 PAW double counting = 3343.44361914 -3692.01684003 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -105.82722833 atomic energy EATOM = 4048.14435094 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -15.49219281 eV energy without entropy = -15.49219281 energy(sigma->0) = -15.49219281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 0.3742: real time 0.4143 BZINTS: Fermi energy: 1.835453; 36.000000 electrons Band energy:-106.302764; BLOECHL correction: 0.000000 DOS: cpu time 0.0009: real time 0.0009 -------------------------------------------- LOOP: cpu time 0.3758: real time 0.4159 eigenvalue-minimisations : 618 total energy-change (2. order) :-0.4755355E+00 (-0.4750518E+00) number of electron 36.0000000 magnetization augmentation part 36.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 147.08766935 Ewald energy TEWEN = -2528.63530262 -Hartree energ DENC = -1368.65072340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 140.96226215 PAW double counting = 3343.44361914 -3692.01684003 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -106.30276381 atomic energy EATOM = 4048.14435094 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -15.96772829 eV energy without entropy = -15.96772829 energy(sigma->0) = -15.96772829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 0.3903: real time 0.4468 BZINTS: Fermi energy: 1.864098; 36.000000 electrons Band energy:-106.311666; BLOECHL correction: 0.000000 DOS: cpu time 0.0009: real time 0.0009 CHARGE: cpu time 0.0165: real time 0.0202 MIXING: cpu time 0.0039: real time 0.0048 -------------------------------------------- LOOP: cpu time 0.4123: real time 0.4736 eigenvalue-minimisations : 626 total energy-change (2. order) :-0.8901748E-02 (-0.8900867E-02) number of electron 36.0004478 magnetization augmentation part 14.1850691 magnetization Broyden mixing: rms(total) = 0.99012E+00 rms(broyden)= 0.99005E+00 rms(prec ) = 0.12927E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 147.08766935 Ewald energy TEWEN = -2528.63530262 -Hartree energ DENC = -1368.65072340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 140.96226215 PAW double counting = 3343.44361914 -3692.01684003 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -106.31166556 atomic energy EATOM = 4048.14435094 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -15.97663003 eV energy without entropy = -15.97663003 energy(sigma->0) = -15.97663003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.0021: real time 0.0022 SETDIJ: cpu time 0.0019: real time 0.0026 EDDAV: cpu time 0.4225: real time 0.4693 BZINTS: Fermi energy: 2.074931; 36.000000 electrons Band energy:-127.158846; BLOECHL correction: 0.000000 DOS: cpu time 0.0009: real time 0.0009 CHARGE: cpu time 0.0158: real time 0.0169 MIXING: cpu time 0.0008: real time 0.0041 -------------------------------------------- LOOP: cpu time 0.4446: real time 0.4968 eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8387656E+00 (-0.2180371E+00) number of electron 36.0004533 magnetization augmentation part 14.4310251 magnetization Broyden mixing: rms(total) = 0.76033E+00 rms(broyden)= 0.76032E+00 rms(prec ) = 0.82570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0605 2.0605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 147.08766935 Ewald energy TEWEN = -2528.63530262 -Hartree energ DENC = -1352.56157368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 140.72878576 PAW double counting = 3617.77043526 -3960.51338394 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -127.15884552 atomic energy EATOM = 4048.14435094 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -15.13786445 eV energy without entropy = -15.13786445 energy(sigma->0) = -15.13786445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.0022: real time 0.0024 SETDIJ: cpu time 0.0019: real time 0.0025 EDDAV: cpu time 0.3453: real time 0.3871 BZINTS: Fermi energy: 2.378692; 36.000000 electrons Band energy:-120.465581; BLOECHL correction: 0.000000 DOS: cpu time 0.0010: real time 0.0010 CHARGE: cpu time 0.0172: real time 0.0190 MIXING: cpu time 0.0006: real time 0.0011 -------------------------------------------- LOOP: cpu time 0.3689: real time 0.4139 eigenvalue-minimisations : 540 total energy-change (2. order) :-0.3144073E-01 (-0.1909789E+00) number of electron 36.0004513 magnetization augmentation part 14.4346373 magnetization Broyden mixing: rms(total) = 0.34158E+00 rms(broyden)= 0.34158E+00 rms(prec ) = 0.37109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6996 0.9098 2.4895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 147.08766935 Ewald energy TEWEN = -2528.63530262 -Hartree energ DENC = -1354.60215740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 141.14338486 PAW double counting = 3989.71375589 -4337.55542473 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -120.46558147 atomic energy EATOM = 4048.14435094 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -15.16930518 eV energy without entropy = -15.16930518 energy(sigma->0) = -15.16930518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.0030: real time 0.0037 SETDIJ: cpu time 0.0020: real time 0.0028 EDDAV: cpu time 0.4322: real time 0.4805 BZINTS: Fermi energy: 2.337745; 36.000000 electrons Band energy:-119.683683; BLOECHL correction: 0.000000 DOS: cpu time 0.0009: real time 0.0009 CHARGE: cpu time 0.0165: real time 0.0180 MIXING: cpu time 0.0007: real time 0.0013 -------------------------------------------- LOOP: cpu time 0.4559: real time 0.5081 eigenvalue-minimisations : 730 total energy-change (2. order) : 0.1843993E-01 (-0.8794243E-02) number of electron 36.0004510 magnetization augmentation part 14.4077972 magnetization Broyden mixing: rms(total) = 0.11948E+00 rms(broyden)= 0.11948E+00 rms(prec ) = 0.13041E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5535 2.4186 1.1210 1.1210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 147.08766935 Ewald energy TEWEN = -2528.63530262 -Hartree energ DENC = -1353.84866541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 141.07547430 PAW double counting = 4192.04240141 -4541.33311029 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -119.68368293 atomic energy EATOM = 4048.14435094 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -15.15086525 eV energy without entropy = -15.15086525 energy(sigma->0) = -15.15086525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.0025: real time 0.0029 SETDIJ: cpu time 0.0024: real time 0.0026 EDDAV: cpu time 0.4514: real time 0.5251 BZINTS: Fermi energy: 2.335033; 36.000000 electrons Band energy:-121.454041; BLOECHL correction: 0.000000 DOS: cpu time 0.0010: real time 0.0010 CHARGE: cpu time 0.0204: real time 0.0247 MIXING: cpu time 0.0006: real time 0.0008 -------------------------------------------- LOOP: cpu time 0.4791: real time 0.5581 eigenvalue-minimisations : 708 total energy-change (2. order) : 0.4992624E-03 (-0.2148017E-02) number of electron 36.0004514 magnetization augmentation part 14.4178723 magnetization Broyden mixing: rms(total) = 0.24659E-01 rms(broyden)= 0.24659E-01 rms(prec ) = 0.25602E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2947 2.3467 1.0954 1.0954 0.6414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 147.08766935 Ewald energy TEWEN = -2528.63530262 -Hartree energ DENC = -1352.02936808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 141.02438199 PAW double counting = 4327.03599810 -4676.32405510 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -121.45404056 atomic energy EATOM = 4048.14435094 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -15.15036599 eV energy without entropy = -15.15036599 energy(sigma->0) = -15.15036599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.0028: real time 0.0033 SETDIJ: cpu time 0.0019: real time 0.0025 EDDAV: cpu time 0.4043: real time 0.4649 BZINTS: Fermi energy: 2.335487; 36.000000 electrons Band energy:-121.245814; BLOECHL correction: 0.000000 DOS: cpu time 0.0010: real time 0.0010 CHARGE: cpu time 0.0162: real time 0.0178 MIXING: cpu time 0.0006: real time 0.0008 -------------------------------------------- LOOP: cpu time 0.4274: real time 0.4912 eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1304050E-03 (-0.1224031E-03) number of electron 36.0004514 magnetization augmentation part 14.4165066 magnetization Broyden mixing: rms(total) = 0.16101E-01 rms(broyden)= 0.16101E-01 rms(prec ) = 0.17212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6974 2.6730 2.6730 1.0645 1.0645 1.0122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 147.08766935 Ewald energy TEWEN = -2528.63530262 -Hartree energ DENC = -1352.20765328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 141.02957560 PAW double counting = 4313.43800906 -4662.76133118 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -121.24581426 atomic energy EATOM = 4048.14435094 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -15.15049639 eV energy without entropy = -15.15049639 energy(sigma->0) = -15.15049639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.0024: real time 0.0027 SETDIJ: cpu time 0.0022: real time 0.0027 EDDAV: cpu time 0.3616: real time 0.4036 BZINTS: Fermi energy: 2.340472; 36.000000 electrons Band energy:-120.981594; BLOECHL correction: 0.000000 DOS: cpu time 0.0010: real time 0.0010 CHARGE: cpu time 0.0194: real time 0.0222 MIXING: cpu time 0.0004: real time 0.0004 -------------------------------------------- LOOP: cpu time 0.3876: real time 0.4334 eigenvalue-minimisations : 580 total energy-change (2. order) :-0.1165436E-03 (-0.2105718E-04) number of electron 36.0004514 magnetization augmentation part 14.4152705 magnetization Broyden mixing: rms(total) = 0.10070E-01 rms(broyden)= 0.10070E-01 rms(prec ) = 0.10326E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5129 2.5848 2.3863 1.1845 1.0470 1.0470 0.8277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 147.08766935 Ewald energy TEWEN = -2528.63530262 -Hartree energ DENC = -1352.45192122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 141.03943012 PAW double counting = 4292.33681051 -4641.69005563 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -120.98159438 atomic energy EATOM = 4048.14435094 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -15.15061293 eV energy without entropy = -15.15061293 energy(sigma->0) = -15.15061293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.0029: real time 0.0033 SETDIJ: cpu time 0.0018: real time 0.0025 EDDAV: cpu time 0.3907: real time 0.4339 BZINTS: Fermi energy: 2.340112; 36.000000 electrons Band energy:-121.071961; BLOECHL correction: 0.000000 DOS: cpu time 0.0010: real time 0.0010 CHARGE: cpu time 0.0152: real time 0.0160 MIXING: cpu time 0.0004: real time 0.0004 -------------------------------------------- LOOP: cpu time 0.4128: real time 0.4580 eigenvalue-minimisations : 642 total energy-change (2. order) : 0.4701885E-05 (-0.3753115E-05) number of electron 36.0004514 magnetization augmentation part 14.4158840 magnetization Broyden mixing: rms(total) = 0.13491E-02 rms(broyden)= 0.13491E-02 rms(prec ) = 0.14123E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6038 2.9416 2.2586 1.8580 1.0203 1.0203 1.0641 1.0641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 147.08766935 Ewald energy TEWEN = -2528.63530262 -Hartree energ DENC = -1352.35164860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 141.03664094 PAW double counting = 4301.42271792 -4650.78307508 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -121.07196107 atomic energy EATOM = 4048.14435094 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -15.15060823 eV energy without entropy = -15.15060823 energy(sigma->0) = -15.15060823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.0026: real time 0.0028 SETDIJ: cpu time 0.0023: real time 0.0025 EDDAV: cpu time 0.3056: real time 0.3388 BZINTS: Fermi energy: 2.340454; 36.000000 electrons Band energy:-121.049442; BLOECHL correction: 0.000000 DOS: cpu time 0.0010: real time 0.0010 CHARGE: cpu time 0.0161: real time 0.0187 MIXING: cpu time 0.0006: real time 0.0008 -------------------------------------------- LOOP: cpu time 0.3291: real time 0.3656 eigenvalue-minimisations : 474 total energy-change (2. order) :-0.1359272E-05 (-0.2756032E-06) number of electron 36.0004514 magnetization augmentation part 14.4157890 magnetization Broyden mixing: rms(total) = 0.48210E-03 rms(broyden)= 0.48210E-03 rms(prec ) = 0.50813E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6529 3.1097 2.7245 2.3390 1.0427 1.0427 1.1097 0.9274 0.9274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 147.08766935 Ewald energy TEWEN = -2528.63530262 -Hartree energ DENC = -1352.36624375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 141.03718460 PAW double counting = 4301.04770445 -4650.41653072 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -121.04944185 atomic energy EATOM = 4048.14435094 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -15.15060959 eV energy without entropy = -15.15060959 energy(sigma->0) = -15.15060959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.0021: real time 0.0021 SETDIJ: cpu time 0.0022: real time 0.0025 EDDAV: cpu time 0.2625: real time 0.2922 BZINTS: Fermi energy: 2.340473; 36.000000 electrons Band energy:-121.053604; BLOECHL correction: 0.000000 DOS: cpu time 0.0010: real time 0.0010 -------------------------------------------- LOOP: cpu time 0.2897: real time 0.3281 eigenvalue-minimisations : 372 total energy-change (2. order) :-0.4030790E-07 (-0.5151921E-07) number of electron 36.0004514 magnetization augmentation part 14.4157890 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 147.08766935 Ewald energy TEWEN = -2528.63530262 -Hartree energ DENC = -1352.36553394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 141.03707478 PAW double counting = 4300.78152121 -4650.14678577 entropy T*S EENTRO = 0.00000000 eigenvalues EBANDS = -121.05360360 atomic energy EATOM = 4048.14435094 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -15.15060963 eV energy without entropy = -15.15060963 energy(sigma->0) = -15.15060963 -------------------------------------------------------------------------------------------------------- the core state eigenenergies are 1- 1s -9518.2111 2s -1151.7432 2p -997.3961 3s -122.7632 3p -76.9257 2- 1s -9518.2111 2s -1151.7432 2p -997.3961 3s -122.7632 3p -76.9257 3- 1s -2396.4464 2s -202.5623 2p -147.3299 4- 1s -2396.4464 2s -202.5623 2p -147.3299 E-fermi : 2.3405 XC(G=0): -9.9657 alpha+bet : -8.2695 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -11.0704 2.00000 2 -9.7419 2.00000 3 -4.2865 2.00000 4 -4.2186 2.00000 5 -4.2166 2.00000 6 -4.2166 2.00000 7 -3.8524 2.00000 8 -3.8524 2.00000 9 -3.6939 2.00000 10 -3.6860 2.00000 11 -3.6054 2.00000 12 -3.4660 2.00000 13 -2.4600 2.00000 14 -0.0656 2.00000 15 -0.0656 2.00000 16 2.2626 2.00000 17 2.2761 2.00000 18 2.2761 2.00000 19 4.3586 0.00000 20 5.4531 0.00000 21 6.2492 0.00000 22 8.5539 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -10.7837 2.00000 2 -10.1271 2.00000 3 -4.2978 2.00000 4 -4.2597 2.00000 5 -4.1445 2.00000 6 -4.1445 2.00000 7 -3.9662 2.00000 8 -3.9662 2.00000 9 -3.7234 2.00000 10 -3.7093 2.00000 11 -3.6659 2.00000 12 -3.6255 2.00000 13 -1.3209 2.00000 14 0.4331 2.00000 15 0.4331 2.00000 16 0.6418 2.00000 17 1.5629 2.00000 18 1.5629 2.00000 19 5.9971 0.00000 20 6.1088 0.00000 21 6.6935 0.00000 22 7.4231 0.00000 k-point 3 : 0.0000 0.2500 0.0000 band No. band energies occupation 1 -10.7535 2.00000 2 -9.7657 2.00000 3 -4.2192 2.00000 4 -4.1663 2.00000 5 -4.1535 2.00000 6 -4.1515 2.00000 7 -3.9172 2.00000 8 -3.8022 2.00000 9 -3.7037 2.00000 10 -3.6807 2.00000 11 -3.6496 2.00000 12 -3.3180 2.00000 13 -2.5418 2.00000 14 -1.0268 2.00000 15 0.2131 2.00000 16 0.3720 2.00000 17 1.3477 2.00000 18 2.0645 2.00000 19 5.9965 0.00000 20 6.2451 0.00000 21 8.2249 0.00000 22 8.2534 0.00000 k-point 4 : 0.3333 0.2500 0.0000 band No. band energies occupation 1 -10.5239 2.00000 2 -10.0303 2.00000 3 -4.1659 2.00000 4 -4.1496 2.00000 5 -4.1296 2.00000 6 -4.1282 2.00000 7 -4.0111 2.00000 8 -3.9156 2.00000 9 -3.6976 2.00000 10 -3.6736 2.00000 11 -3.6399 2.00000 12 -3.6116 2.00000 13 -2.2068 2.00000 14 -1.0491 2.00000 15 0.1703 2.00000 16 0.7535 2.00000 17 1.5904 2.00000 18 1.6889 2.00000 19 5.8025 0.00000 20 6.5689 0.00000 21 8.2168 0.00000 22 8.9823 0.00000 k-point 5 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -10.1044 2.00000 2 -10.1044 2.00000 3 -4.0944 2.00000 4 -4.0944 2.00000 5 -4.0495 2.00000 6 -4.0495 2.00000 7 -3.9504 2.00000 8 -3.9504 2.00000 9 -3.7040 2.00000 10 -3.7040 2.00000 11 -3.6260 2.00000 12 -3.6260 2.00000 13 -1.8185 2.00000 14 -1.8185 2.00000 15 -0.4013 2.00000 16 -0.4013 2.00000 17 1.3244 2.00000 18 1.3244 2.00000 19 7.1006 0.00000 20 7.1006 0.00000 21 8.8541 0.00000 22 8.8541 0.00000 k-point 6 : 0.3333 0.5000 0.0000 band No. band energies occupation 1 -10.0819 2.00000 2 -10.0819 2.00000 3 -4.0985 2.00000 4 -4.0985 2.00000 5 -4.0845 2.00000 6 -4.0845 2.00000 7 -3.7499 2.00000 8 -3.7499 2.00000 9 -3.6661 2.00000 10 -3.6661 2.00000 11 -3.6070 2.00000 12 -3.6070 2.00000 13 -2.8791 2.00000 14 -2.8791 2.00000 15 0.9517 2.00000 16 0.9517 2.00000 17 1.3545 2.00000 18 1.3545 2.00000 19 5.9123 0.00000 20 5.9123 0.00000 21 8.8233 0.00000 22 8.8233 0.00000 k-point 7 : 0.0000 0.2500 0.2500 band No. band energies occupation 1 -10.4686 2.00000 2 -9.7327 2.00000 3 -4.2859 2.00000 4 -4.0936 2.00000 5 -4.0647 2.00000 6 -4.0618 2.00000 7 -3.9172 2.00000 8 -3.7592 2.00000 9 -3.7328 2.00000 10 -3.7298 2.00000 11 -3.6510 2.00000 12 -3.2562 2.00000 13 -2.5019 2.00000 14 -0.6638 2.00000 15 -0.5935 2.00000 16 -0.3637 2.00000 17 0.9506 2.00000 18 0.9585 2.00000 19 6.5849 0.00000 20 6.8213 0.00000 21 7.8356 0.00000 22 8.3872 0.00000 k-point 8 : 0.3333 0.2500 0.2500 band No. band energies occupation 1 -10.2885 2.00000 2 -9.9194 2.00000 3 -4.1522 2.00000 4 -4.0878 2.00000 5 -4.0856 2.00000 6 -4.0433 2.00000 7 -4.0144 2.00000 8 -3.7930 2.00000 9 -3.7114 2.00000 10 -3.6862 2.00000 11 -3.6439 2.00000 12 -3.5546 2.00000 13 -2.2344 2.00000 14 -1.2635 2.00000 15 -0.7860 2.00000 16 0.1708 2.00000 17 0.7790 2.00000 18 1.4069 2.00000 19 7.1238 0.00000 20 7.2194 0.00000 21 8.1335 0.00000 22 8.6788 0.00000 k-point 9 : 0.0000 0.5000 0.2500 band No. band energies occupation 1 -9.9293 2.00000 2 -9.9293 2.00000 3 -4.1949 2.00000 4 -4.1949 2.00000 5 -3.9716 2.00000 6 -3.9716 2.00000 7 -3.8939 2.00000 8 -3.8939 2.00000 9 -3.6409 2.00000 10 -3.6409 2.00000 11 -3.5855 2.00000 12 -3.5855 2.00000 13 -1.9367 2.00000 14 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------------------------------------------------ tot 3.675 5.865 19.603 29.143 CHARGE: cpu time 0.0201: real time 0.0237 FORLOC: cpu time 0.0002: real time 0.0003 FORNL : cpu time 0.0882: real time 0.1057 STRESS: cpu time 0.2410: real time 0.2751 FORCOR: cpu time 0.0027: real time 0.0036 FORHAR: cpu time 0.0008: real time 0.0013 MIXING: cpu time 0.0008: real time 0.0011 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 147.08767 147.08767 147.08767 Ewald -841.05767 -843.78978 -843.78978 -0.00000 0.00000 -0.00000 Hartree 451.65115 450.35751 450.35750 -0.00000 -0.00000 -0.00000 E(xc) -184.37495 -184.37568 -184.37568 0.00000 0.00000 -0.00000 Local -0.28216 3.27281 3.27281 0.00000 -0.00000 -0.00000 n-local 78.38213 75.88403 81.00957 -0.58985 -0.00129 0.18368 augment 45.01575 44.78067 44.78067 0.00000 0.00000 -0.00000 Kinetic 303.62807 298.83695 309.63609 -0.54146 -0.82498 1.04697 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.04999 0.01652 0.01652 0.00000 0.00000 0.00000 in kB 1.04175 0.34427 0.34427 0.00000 0.00000 0.00000 external pressure = 0.58 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 500.00 volume of cell : 76.88 direct lattice vectors reciprocal lattice vectors 5.367752144 0.000000000 0.000000000 0.186297723 0.000000000 0.000000000 0.000000000 3.784498749 0.000000000 0.000000000 0.264235786 0.000000000 0.000000000 0.000000000 3.784498749 0.000000000 0.000000000 0.264235786 length of vectors 5.367752144 3.784498749 3.784498749 0.186297723 0.264235786 0.264235786 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.224E-04 0.193E-15 -.207E-13 0.568E-13 -.519E-14 0.205E-14 0.347E-17 0.173E-17 0.000E+00 0.189E-12 -.346E-13 0.328E-13 0.224E-04 0.256E-11 0.253E-11 0.568E-13 0.187E-14 0.528E-14 0.347E-17 0.173E-17 0.000E+00 0.132E-13 -.127E-13 0.327E-13 0.112E-03 -.938E-14 0.728E-04 -.599E-13 0.304E-14 -.480E-14 0.000E+00 -.694E-17 -.104E-16 0.376E-13 -.259E-14 0.470E-14 0.112E-03 -.281E-14 0.728E-04 -.538E-13 0.283E-14 -.329E-14 0.000E+00 -.694E-17 0.347E-17 0.108E-12 0.457E-14 -.189E-14 ----------------------------------------------------------------------------------------------- 0.269E-03 0.255E-11 0.146E-03 -.131E-16 0.254E-14 -.760E-15 0.694E-17 -.104E-16 -.694E-17 0.348E-12 -.453E-13 0.683E-13 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 2.68388 1.89225 1.89225 0.000000 0.000000 0.000000 1.34194 1.89225 0.00000 -0.000000 -0.000000 -0.000000 4.02581 0.00000 1.89225 -0.000000 -0.000000 -0.000000 ----------------------------------------------------------------------------------- total drift: 0.000269 0.000000 0.000146 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -15.15060963 eV energy without entropy= -15.15060963 energy(sigma->0) = -15.15060963 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0056: real time 0.0064 -------------------------------------------------------------------------------------------------------- writing wavefunctions LOOP+: cpu time 5.9451: real time 6.7491 4ORBIT: cpu time 0.0000: real time 0.0046 total charge # of ion s p d tot ---------------------------------------- 1 0.531 0.505 9.802 10.838 2 0.531 0.505 9.802 10.838 3 1.306 2.427 0.000 3.734 4 1.306 2.427 0.000 3.734 ------------------------------------------------ tot 3.675 5.865 19.603 29.143 BZINTS: Fermi energy: 2.340473; 36.000000 electrons Band energy:-121.053604; BLOECHL correction: 0.000000 total amount of memory used by VASP on root node 32173. kBytes ======================================================================== base : 30000. kBytes nonlr-proj: 463. kBytes fftplans : 244. kBytes grid : 324. kBytes one-center: 15. kBytes wavefun : 1127. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 7.900 User time (sec): 6.682 System time (sec): 1.218 Elapsed time (sec): 9.306 Maximum memory used (kb): 28676096. Average memory used (kb): 0. Minor page faults: 6513 Major page faults: 905 Voluntary context switches: 3907