vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 12 2020 04:58:55) complex MD_VERSION_INFO: Compiled 2020-05-12T11:58:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/wwolf/vasp-gpu5.4.4/13047/x86_64/src/src/build/std from svn 13047 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.04.09 14:30:57 running on 48 total cores distrk: each k-point on 48 cores, 1 groups distr: one band on NCORES_PER_BAND= 6 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Ti_sv 26Sep2005 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Ti_sv 26Sep2005 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 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 have a (more or less) 'large supercell' and for larger cells | | it might be more efficient to use real space projection opertators | | So try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.) | | | ----------------------------------------------------------------------------- PAW_PBE Ti_sv 26Sep2005 : energy of atom 1 EATOM=-1588.0892 kinetic energy error for atom= 0.0036 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.0194 (will be added to EATOM!!) POSCAR: TiO2_Ana_sp positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.250 0.250 0.500- 17 1.95 19 1.95 25 1.95 35 1.95 18 2.00 24 2.00 2 0.250 0.000 0.750- 18 1.95 20 1.95 28 1.95 34 1.95 19 2.00 21 2.00 3 0.000 0.000 0.000- 21 1.95 23 1.95 29 1.95 39 1.95 22 2.00 20 2.00 4 0.000 0.250 0.250- 22 1.95 24 1.95 32 1.95 38 1.95 23 2.00 17 2.00 5 0.750 0.250 0.500- 17 1.95 25 1.95 27 1.95 43 1.95 32 2.00 26 2.00 6 0.750 0.000 0.750- 20 1.95 26 1.95 28 1.95 42 1.95 29 2.00 27 2.00 7 0.500 0.000 0.000- 21 1.95 29 1.95 31 1.95 47 1.95 28 2.00 30 2.00 8 0.500 0.250 0.250- 24 1.95 30 1.95 32 1.95 46 1.95 25 2.00 31 2.00 9 0.250 0.750 0.500- 19 1.95 33 1.95 35 1.95 41 1.95 40 2.00 34 2.00 10 0.250 0.500 0.750- 18 1.95 34 1.95 36 1.95 44 1.95 37 2.00 35 2.00 11 0.000 0.500 0.000- 23 1.95 37 1.95 39 1.95 45 1.95 36 2.00 38 2.00 12 0.000 0.750 0.250- 22 1.95 38 1.95 40 1.95 48 1.95 33 2.00 39 2.00 13 0.750 0.750 0.500- 27 1.95 33 1.95 41 1.95 43 1.95 42 2.00 48 2.00 14 0.750 0.500 0.750- 26 1.95 36 1.95 42 1.95 44 1.95 43 2.00 45 2.00 15 0.500 0.500 0.000- 31 1.95 37 1.95 45 1.95 47 1.95 46 2.00 44 2.00 16 0.500 0.750 0.250- 30 1.95 40 1.95 46 1.95 48 1.95 47 2.00 41 2.00 17 0.000 0.250 0.458- 1 1.95 5 1.95 4 2.00 18 0.250 0.250 0.708- 2 1.95 10 1.95 1 2.00 19 0.250 0.000 0.542- 1 1.95 9 1.95 2 2.00 20 0.000 0.000 0.792- 2 1.95 6 1.95 3 2.00 21 0.250 0.000 0.958- 3 1.95 7 1.95 2 2.00 22 0.000 0.000 0.208- 4 1.95 12 1.95 3 2.00 23 0.000 0.250 0.042- 3 1.95 11 1.95 4 2.00 24 0.250 0.250 0.292- 4 1.95 8 1.95 1 2.00 25 0.500 0.250 0.458- 1 1.95 5 1.95 8 2.00 26 0.750 0.250 0.708- 6 1.95 14 1.95 5 2.00 27 0.750 0.000 0.542- 5 1.95 13 1.95 6 2.00 28 0.500 0.000 0.792- 2 1.95 6 1.95 7 2.00 29 0.750 0.000 0.958- 3 1.95 7 1.95 6 2.00 30 0.500 0.000 0.208- 8 1.95 16 1.95 7 2.00 31 0.500 0.250 0.042- 7 1.95 15 1.95 8 2.00 32 0.750 0.250 0.292- 4 1.95 8 1.95 5 2.00 33 0.000 0.750 0.458- 9 1.95 13 1.95 12 2.00 34 0.250 0.750 0.708- 2 1.95 10 1.95 9 2.00 35 0.250 0.500 0.542- 1 1.95 9 1.95 10 2.00 36 0.000 0.500 0.792- 10 1.95 14 1.95 11 2.00 37 0.250 0.500 0.958- 11 1.95 15 1.95 10 2.00 38 0.000 0.500 0.208- 4 1.95 12 1.95 11 2.00 39 0.000 0.750 0.042- 3 1.95 11 1.95 12 2.00 40 0.250 0.750 0.292- 12 1.95 16 1.95 9 2.00 41 0.500 0.750 0.458- 9 1.95 13 1.95 16 2.00 42 0.750 0.750 0.708- 6 1.95 14 1.95 13 2.00 43 0.750 0.500 0.542- 5 1.95 13 1.95 14 2.00 44 0.500 0.500 0.792- 10 1.95 14 1.95 15 2.00 45 0.750 0.500 0.958- 11 1.95 15 1.95 14 2.00 46 0.500 0.500 0.208- 8 1.95 16 1.95 15 2.00 47 0.500 0.750 0.042- 7 1.95 15 1.95 16 2.00 48 0.750 0.750 0.292- 12 1.95 16 1.95 13 2.00 LATTYP: Found a simple tetragonal cell. ALAT = 7.6228579400 C/A-ratio = 1.2555696939 Lattice vectors: A1 = ( 7.6228579400, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 7.6228579400, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 9.5710294100) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a body centered tetragonal cell. ALAT = 3.8114289700 C/A-ratio = 2.5111393877 Lattice vectors: A1 = ( -1.9057144850, 1.9057144850, -4.7855147050) A2 = ( 1.9057144850, -1.9057144850, -4.7855147050) A3 = ( -1.9057144850, -1.9057144850, 4.7855147050) 8 primitive cells build up your supercell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 16 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. The point group associated with its full space group is D_4h. Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a body centered tetragonal cell. ALAT = 3.8114289700 C/A-ratio = 2.5111393877 Lattice vectors: A1 = ( -1.9057144850, 1.9057144850, -4.7855147050) A2 = ( 1.9057144850, -1.9057144850, -4.7855147050) A3 = ( -1.9057144850, -1.9057144850, 4.7855147050) 8 primitive cells build up your supercell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 16 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. The point group associated with its full space group is D_4h. Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The magnetic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations KPOINTS: Explicit k-points k-points in reciprocal lattice 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 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 38 k-points in BZ NKDIM = 38 number of bands NBANDS= 232 number of dos NEDOS = 301 number of ions NIONS = 48 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 129024 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 72247 dimension x,y,z NGX = 48 NGY = 48 NGZ = 56 dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 112 support grid NGXF= 192 NGYF= 192 NGZF= 224 ions per type = 16 32 NGX,Y,Z is equivalent to a cutoff of 10.47, 10.47, 9.73 a.u. NGXF,Y,Z is equivalent to a cutoff of 20.94, 20.94, 19.45 a.u. SYSTEM = TiO2_Ana_sp POSCAR = TiO2_Ana_sp Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 1 job : 0-new 1-cont 2-samecut ICHARG = 11 charge: 1-file 2-atom 10-const ISPIN = 2 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 = 550.0 eV 40.42 Ry 6.36 a.u. 14.58 14.58 18.30*2*pi/ulx,y,z ENINI = 550.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps EDIFF = 0.1E-04 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= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 Ionic relaxation EDIFFG = 0.1E-03 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 = 0 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= -0.133E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 47.88 16.00 Ionic Valenz ZVAL = 12.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.45 0.73 virtual crystal weights VCA = 1.00 1.00 NELECT = 384.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.11E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 11.59 78.19 Fermi-wavevector in a.u.,A,eV,Ry = 1.446951 2.734341 28.486069 2.093667 Thomas-Fermi vector in A = 2.564961 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential remain constant during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation no mixing using additional bands 40 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections WARNING: stress and forces are not correct (second derivative of E(xc) not defined) use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 550.00 volume of cell : 556.15 direct lattice vectors reciprocal lattice vectors 7.622857940 0.000000000 0.000000000 0.131184394 0.000000000 0.000000000 0.000000000 7.622857940 0.000000000 0.000000000 0.131184394 0.000000000 0.000000000 0.000000000 9.571029410 0.000000000 0.000000000 0.104481969 length of vectors 7.622857940 7.622857940 9.571029410 0.131184394 0.131184394 0.104481969 old parameters found on file WAVECAR: energy-cutoff : 550.00 volume of cell : 550.27 direct lattice vectors reciprocal lattice vectors 7.565100000 0.000000000 0.000000000 0.132185959 0.000000000 0.000000000 0.000000000 7.565100000 0.000000000 0.000000000 0.132185959 0.000000000 0.000000000 0.000000000 9.615000000 0.000000000 0.000000000 0.104004160 length of vectors k-points in units of 2pi/SCALE and weight: Explicit k-points 0.00000000 0.06559220 0.00000000 0.026 0.00000000 0.05830417 0.00000000 0.026 0.00000000 0.05101615 0.00000000 0.026 0.00000000 0.04372813 0.00000000 0.026 0.00000000 0.03644011 0.00000000 0.026 0.00000000 0.02915208 0.00000000 0.026 0.00000000 0.02186407 0.00000000 0.026 0.00000000 0.01457604 0.00000000 0.026 0.00000000 0.00728803 0.00000000 0.026 0.00000000 0.00000000 0.00000000 0.026 0.00728803 0.00000000 0.00000000 0.026 0.01457604 0.00000000 0.00000000 0.026 0.02186407 0.00000000 0.00000000 0.026 0.02915208 0.00000000 0.00000000 0.026 0.03644011 0.00000000 0.00000000 0.026 0.04372813 0.00000000 0.00000000 0.026 0.05101615 0.00000000 0.00000000 0.026 0.05830417 0.00000000 0.00000000 0.026 0.06559220 0.00000000 0.00000000 0.026 0.06012618 0.00000000 0.00435342 0.026 0.05466017 0.00000000 0.00870683 0.026 0.04919415 0.00000000 0.01306025 0.026 0.04372813 0.00000000 0.01741367 0.026 0.03826212 0.00000000 0.02176707 0.026 0.03279610 0.00000000 0.02612049 0.026 0.02733008 0.00000000 0.03047391 0.026 0.02186407 0.00000000 0.03482732 0.026 0.01639805 0.00000000 0.03918074 0.026 0.01093203 0.00000000 0.04353416 0.026 0.00546602 0.00000000 0.04788757 0.026 0.00000000 0.00000000 0.05224098 0.026 0.00000000 0.00000000 0.04477798 0.026 0.00000000 0.00000000 0.03731499 0.026 0.00000000 0.00000000 0.02985199 0.026 0.00000000 0.00000000 0.02238899 0.026 0.00000000 0.00000000 0.01492599 0.026 0.00000000 0.00000000 0.00746300 0.026 0.00000000 0.00000000 0.00000000 0.026 k-points in reciprocal lattice and weights: Explicit k-points 0.00000000 0.50000000 0.00000000 0.026 0.00000000 0.44444440 0.00000000 0.026 0.00000000 0.38888890 0.00000000 0.026 0.00000000 0.33333330 0.00000000 0.026 0.00000000 0.27777780 0.00000000 0.026 0.00000000 0.22222220 0.00000000 0.026 0.00000000 0.16666670 0.00000000 0.026 0.00000000 0.11111110 0.00000000 0.026 0.00000000 0.05555560 0.00000000 0.026 0.00000000 0.00000000 0.00000000 0.026 0.05555560 0.00000000 0.00000000 0.026 0.11111110 0.00000000 0.00000000 0.026 0.16666670 0.00000000 0.00000000 0.026 0.22222220 0.00000000 0.00000000 0.026 0.27777780 0.00000000 0.00000000 0.026 0.33333330 0.00000000 0.00000000 0.026 0.38888890 0.00000000 0.00000000 0.026 0.44444440 0.00000000 0.00000000 0.026 0.50000000 0.00000000 0.00000000 0.026 0.45833330 0.00000000 0.04166670 0.026 0.41666670 0.00000000 0.08333330 0.026 0.37500000 0.00000000 0.12500000 0.026 0.33333330 0.00000000 0.16666670 0.026 0.29166670 0.00000000 0.20833330 0.026 0.25000000 0.00000000 0.25000000 0.026 0.20833330 0.00000000 0.29166670 0.026 0.16666670 0.00000000 0.33333330 0.026 0.12500000 0.00000000 0.37500000 0.026 0.08333330 0.00000000 0.41666670 0.026 0.04166670 0.00000000 0.45833330 0.026 0.00000000 0.00000000 0.50000000 0.026 0.00000000 0.00000000 0.42857140 0.026 0.00000000 0.00000000 0.35714290 0.026 0.00000000 0.00000000 0.28571430 0.026 0.00000000 0.00000000 0.21428570 0.026 0.00000000 0.00000000 0.14285710 0.026 0.00000000 0.00000000 0.07142860 0.026 0.00000000 0.00000000 0.00000000 0.026 position of ions in fractional coordinates (direct lattice) 0.25000000 0.25000000 0.50000000 0.25000000 0.00000000 0.75000000 0.00000000 0.00000000 0.00000000 0.00000000 0.25000000 0.25000000 0.75000000 0.25000000 0.50000000 0.75000000 0.00000000 0.75000000 0.50000000 0.00000000 0.00000000 0.50000000 0.25000000 0.25000000 0.25000000 0.75000000 0.50000000 0.25000000 0.50000000 0.75000000 0.00000000 0.50000000 0.00000000 0.00000000 0.75000000 0.25000000 0.75000000 0.75000000 0.50000000 0.75000000 0.50000000 0.75000000 0.50000000 0.50000000 0.00000000 0.50000000 0.75000000 0.25000000 0.00000000 0.25000000 0.45845599 0.25000000 0.25000000 0.70845599 0.25000000 0.00000000 0.54154401 0.00000000 0.00000000 0.79154401 0.25000000 0.00000000 0.95845599 0.00000000 0.00000000 0.20845599 0.00000000 0.25000000 0.04154401 0.25000000 0.25000000 0.29154401 0.50000000 0.25000000 0.45845599 0.75000000 0.25000000 0.70845599 0.75000000 0.00000000 0.54154401 0.50000000 0.00000000 0.79154401 0.75000000 0.00000000 0.95845599 0.50000000 0.00000000 0.20845599 0.50000000 0.25000000 0.04154401 0.75000000 0.25000000 0.29154401 0.00000000 0.75000000 0.45845599 0.25000000 0.75000000 0.70845599 0.25000000 0.50000000 0.54154401 0.00000000 0.50000000 0.79154401 0.25000000 0.50000000 0.95845599 0.00000000 0.50000000 0.20845599 0.00000000 0.75000000 0.04154401 0.25000000 0.75000000 0.29154401 0.50000000 0.75000000 0.45845599 0.75000000 0.75000000 0.70845599 0.75000000 0.50000000 0.54154401 0.50000000 0.50000000 0.79154401 0.75000000 0.50000000 0.95845599 0.50000000 0.50000000 0.20845599 0.50000000 0.75000000 0.04154401 0.75000000 0.75000000 0.29154401 position of ions in cartesian coordinates (Angst): 1.90571449 1.90571449 4.78551470 1.90571449 0.00000000 7.17827206 0.00000000 0.00000000 0.00000000 0.00000000 1.90571449 2.39275735 5.71714346 1.90571449 4.78551470 5.71714346 0.00000000 7.17827206 3.81142897 0.00000000 0.00000000 3.81142897 1.90571449 2.39275735 1.90571449 5.71714346 4.78551470 1.90571449 3.81142897 7.17827206 0.00000000 3.81142897 0.00000000 0.00000000 5.71714346 2.39275735 5.71714346 5.71714346 4.78551470 5.71714346 3.81142897 7.17827206 3.81142897 3.81142897 0.00000000 3.81142897 5.71714346 2.39275735 0.00000000 1.90571449 4.38789576 1.90571449 1.90571449 6.78065312 1.90571449 0.00000000 5.18313365 0.00000000 0.00000000 7.57589100 1.90571449 0.00000000 9.17341047 0.00000000 0.00000000 1.99513841 0.00000000 1.90571449 0.39761894 1.90571449 1.90571449 2.79037629 3.81142897 1.90571449 4.38789576 5.71714346 1.90571449 6.78065312 5.71714346 0.00000000 5.18313365 3.81142897 0.00000000 7.57589100 5.71714346 0.00000000 9.17341047 3.81142897 0.00000000 1.99513841 3.81142897 1.90571449 0.39761894 5.71714346 1.90571449 2.79037629 0.00000000 5.71714346 4.38789576 1.90571449 5.71714346 6.78065312 1.90571449 3.81142897 5.18313365 0.00000000 3.81142897 7.57589100 1.90571449 3.81142897 9.17341047 0.00000000 3.81142897 1.99513841 0.00000000 5.71714346 0.39761894 1.90571449 5.71714346 2.79037629 3.81142897 5.71714346 4.38789576 5.71714346 5.71714346 6.78065312 5.71714346 3.81142897 5.18313365 3.81142897 3.81142897 7.57589100 5.71714346 3.81142897 9.17341047 3.81142897 3.81142897 1.99513841 3.81142897 5.71714346 0.39761894 5.71714346 5.71714346 2.79037629 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.5000 0.0000 plane waves: 16274 k-point 2 : 0.0000 0.4444 0.0000 plane waves: 16264 k-point 3 : 0.0000 0.3889 0.0000 plane waves: 16285 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 16287 k-point 5 : 0.0000 0.2778 0.0000 plane waves: 16309 k-point 6 : 0.0000 0.2222 0.0000 plane waves: 16327 k-point 7 : 0.0000 0.1667 0.0000 plane waves: 16333 k-point 8 : 0.0000 0.1111 0.0000 plane waves: 16345 k-point 9 : 0.0000 0.0556 0.0000 plane waves: 16359 k-point 10 : 0.0000 0.0000 0.0000 plane waves: 16373 k-point 11 : 0.0556 0.0000 0.0000 plane waves: 16359 k-point 12 : 0.1111 0.0000 0.0000 plane waves: 16345 k-point 13 : 0.1667 0.0000 0.0000 plane waves: 16333 k-point 14 : 0.2222 0.0000 0.0000 plane waves: 16327 k-point 15 : 0.2778 0.0000 0.0000 plane waves: 16309 k-point 16 : 0.3333 0.0000 0.0000 plane waves: 16287 k-point 17 : 0.3889 0.0000 0.0000 plane waves: 16285 k-point 18 : 0.4444 0.0000 0.0000 plane waves: 16264 k-point 19 : 0.5000 0.0000 0.0000 plane waves: 16274 k-point 20 : 0.4583 0.0000 0.0417 plane waves: 16270 k-point 21 : 0.4167 0.0000 0.0833 plane waves: 16272 k-point 22 : 0.3750 0.0000 0.1250 plane waves: 16279 k-point 23 : 0.3333 0.0000 0.1667 plane waves: 16302 k-point 24 : 0.2917 0.0000 0.2083 plane waves: 16282 k-point 25 : 0.2500 0.0000 0.2500 plane waves: 16302 k-point 26 : 0.2083 0.0000 0.2917 plane waves: 16287 k-point 27 : 0.1667 0.0000 0.3333 plane waves: 16304 k-point 28 : 0.1250 0.0000 0.3750 plane waves: 16287 k-point 29 : 0.0833 0.0000 0.4167 plane waves: 16273 k-point 30 : 0.0417 0.0000 0.4583 plane waves: 16255 k-point 31 : 0.0000 0.0000 0.5000 plane waves: 16236 k-point 32 : 0.0000 0.0000 0.4286 plane waves: 16276 k-point 33 : 0.0000 0.0000 0.3571 plane waves: 16288 k-point 34 : 0.0000 0.0000 0.2857 plane waves: 16325 k-point 35 : 0.0000 0.0000 0.2143 plane waves: 16337 k-point 36 : 0.0000 0.0000 0.1429 plane waves: 16381 k-point 37 : 0.0000 0.0000 0.0714 plane waves: 16365 k-point 38 : 0.0000 0.0000 0.0000 plane waves: 16373 maximum and minimum number of plane-waves per node : 2749 2682 maximum number of plane-waves: 16381 maximum index in each direction: IXMAX= 14 IYMAX= 14 IZMAX= 18 IXMIN= -15 IYMIN= -15 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 60 to avoid them WARNING: aliasing errors must be expected set NGY to 60 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 to avoid them 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 MPI-rank0 170216. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 32231. kBytes fftplans : 3829. kBytes grid : 3477. kBytes one-center: 248. kBytes wavefun : 100431. kBytes INWAV: cpu time 17.2169: real time 17.3653 initial charge density was supplied: number of electron 384.0000033 magnetization 3.5220167 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 2005 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.216 Maximum number of real-space cells 3x 3x 2 Maximum number of reciprocal cells 3x 3x 3 FEWALD: cpu time 0.0024: real time 0.0039 --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.0697: real time 0.0779 SETDIJ: cpu time 0.1905: real time 0.1907 EDDAV: cpu time 115.6474: real time 115.7304 -------------------------------------------- LOOP: cpu time 115.9168: real time 116.0083 eigenvalue-minimisations : 54408 total energy-change (2. order) : 0.1801601E+04 (-0.2396890E+04) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.00285850 eigenvalues EBANDS = -3058.05656403 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1801.60065207 eV energy without entropy = 1801.60351057 energy(sigma->0) = 1801.60160490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- EDDIAG: cpu time 10.5191: real time 10.5281 RMM-DIIS: cpu time 85.9817: real time 86.0239 ORTHCH: cpu time 2.4391: real time 2.4394 -------------------------------------------- LOOP: cpu time 98.9414: real time 98.9929 eigenvalue-minimisations : 63578 total energy-change (2. order) :-0.1261429E+04 (-0.1258817E+04) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = 0.02260750 eigenvalues EBANDS = -4319.51116047 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 540.17152163 eV energy without entropy = 540.14891413 energy(sigma->0) = 540.16398580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- EDDIAG: cpu time 10.5300: real time 10.5378 RMM-DIIS: cpu time 84.5699: real time 84.6115 ORTHCH: cpu time 2.4354: real time 2.4357 -------------------------------------------- LOOP: cpu time 97.5355: real time 97.5853 eigenvalue-minimisations : 62313 total energy-change (2. order) :-0.2645373E+03 (-0.2983596E+03) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.01809241 eigenvalues EBANDS = -4584.00779434 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 275.63418785 eV energy without entropy = 275.65228026 energy(sigma->0) = 275.64021865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- EDDIAG: cpu time 11.3948: real time 11.4024 RMM-DIIS: cpu time 85.4483: real time 85.5309 ORTHCH: cpu time 2.4329: real time 2.4332 -------------------------------------------- LOOP: cpu time 99.2760: real time 99.3667 eigenvalue-minimisations : 63161 total energy-change (2. order) :-0.7522070E+02 (-0.1375223E+03) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = 0.00418060 eigenvalues EBANDS = -4659.25076990 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 200.41348530 eV energy without entropy = 200.40930470 energy(sigma->0) = 200.41209177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- EDDIAG: cpu time 10.5974: real time 10.6172 RMM-DIIS: cpu time 89.5383: real time 89.5565 ORTHCH: cpu time 2.4537: real time 2.4561 -------------------------------------------- LOOP: cpu time 102.5884: real time 102.6288 eigenvalue-minimisations : 65877 total energy-change (2. order) :-0.9133995E+02 (-0.1070135E+03) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.03079224 eigenvalues EBANDS = -4750.55574272 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 109.07353964 eV energy without entropy = 109.10433188 energy(sigma->0) = 109.08380372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- EDDIAG: cpu time 10.5635: real time 10.5728 RMM-DIIS: cpu time 91.2192: real time 91.2395 ORTHCH: cpu time 2.4313: real time 2.4316 -------------------------------------------- LOOP: cpu time 104.2144: real time 104.2443 eigenvalue-minimisations : 67033 total energy-change (2. order) :-0.6856798E+02 (-0.7136618E+02) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.08839098 eigenvalues EBANDS = -4819.06612020 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 40.50556342 eV energy without entropy = 40.59395440 energy(sigma->0) = 40.53502708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- EDDIAG: cpu time 10.5281: real time 10.5360 RMM-DIIS: cpu time 93.7906: real time 93.8139 ORTHCH: cpu time 2.4334: real time 2.4336 -------------------------------------------- LOOP: cpu time 106.7525: real time 106.7840 eigenvalue-minimisations : 69033 total energy-change (2. order) :-0.4366940E+02 (-0.4620305E+02) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.08384459 eigenvalues EBANDS = -4862.74006715 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -3.16383714 eV energy without entropy = -3.07999255 energy(sigma->0) = -3.13588894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- EDDIAG: cpu time 10.5724: real time 10.5813 RMM-DIIS: cpu time 93.9024: real time 93.9149 ORTHCH: cpu time 2.4329: real time 2.4331 -------------------------------------------- LOOP: cpu time 106.9079: real time 106.9295 eigenvalue-minimisations : 69222 total energy-change (2. order) :-0.2819830E+02 (-0.2985379E+02) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.06979522 eigenvalues EBANDS = -4890.95241485 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -31.36213547 eV energy without entropy = -31.29234025 energy(sigma->0) = -31.33887039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- EDDIAG: cpu time 10.5207: real time 10.5330 RMM-DIIS: cpu time 93.9497: real time 94.0371 ORTHCH: cpu time 2.4360: real time 2.4416 -------------------------------------------- LOOP: cpu time 106.9062: real time 107.0115 eigenvalue-minimisations : 69168 total energy-change (2. order) :-0.1727753E+02 (-0.1879916E+02) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.05801496 eigenvalues EBANDS = -4908.24172869 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -48.63966905 eV energy without entropy = -48.58165409 energy(sigma->0) = -48.62033073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- EDDIAG: cpu time 10.4721: real time 10.4968 RMM-DIIS: cpu time 93.4758: real time 93.8022 ORTHCH: cpu time 2.4307: real time 2.4398 -------------------------------------------- LOOP: cpu time 106.3787: real time 106.7388 eigenvalue-minimisations : 69126 total energy-change (2. order) :-0.1222000E+02 (-0.1272403E+02) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.05816647 eigenvalues EBANDS = -4920.46158213 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.85967400 eV energy without entropy = -60.80150753 energy(sigma->0) = -60.84028518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- EDDIAG: cpu time 10.4528: real time 10.5139 RMM-DIIS: cpu time 93.9794: real time 94.1593 ORTHCH: cpu time 2.4291: real time 2.4511 -------------------------------------------- LOOP: cpu time 106.8613: real time 107.1244 eigenvalue-minimisations : 69201 total energy-change (2. order) :-0.8029895E+01 (-0.8428575E+01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.06129669 eigenvalues EBANDS = -4928.48834709 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.88956917 eV energy without entropy = -68.82827249 energy(sigma->0) = -68.86913694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- EDDIAG: cpu time 10.4662: real time 10.4743 RMM-DIIS: cpu time 94.3698: real time 94.4112 ORTHCH: cpu time 2.4279: real time 2.4281 -------------------------------------------- LOOP: cpu time 107.2634: real time 107.3132 eigenvalue-minimisations : 69286 total energy-change (2. order) :-0.5215988E+01 (-0.5519688E+01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.05780153 eigenvalues EBANDS = -4933.70783012 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -74.10555704 eV energy without entropy = -74.04775551 energy(sigma->0) = -74.08628986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- EDDIAG: cpu time 10.4770: real time 10.4894 RMM-DIIS: cpu time 95.1981: real time 95.2651 ORTHCH: cpu time 2.4369: real time 2.4377 -------------------------------------------- LOOP: cpu time 108.1121: real time 108.1924 eigenvalue-minimisations : 69641 total energy-change (2. order) :-0.3307475E+01 (-0.3555148E+01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.05634240 eigenvalues EBANDS = -4937.01676381 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -77.41303160 eV energy without entropy = -77.35668921 energy(sigma->0) = -77.39425080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- EDDIAG: cpu time 10.4200: real time 10.4296 RMM-DIIS: cpu time 95.1660: real time 95.1976 ORTHCH: cpu time 2.4740: real time 2.4748 -------------------------------------------- LOOP: cpu time 108.0596: real time 108.1016 eigenvalue-minimisations : 69776 total energy-change (2. order) :-0.2372241E+01 (-0.2558019E+01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.04373167 eigenvalues EBANDS = -4939.40161513 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -79.78527220 eV energy without entropy = -79.74154053 energy(sigma->0) = -79.77069498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- EDDIAG: cpu time 10.4136: real time 10.4273 RMM-DIIS: cpu time 94.7400: real time 94.7465 ORTHCH: cpu time 2.4400: real time 2.4402 -------------------------------------------- LOOP: cpu time 107.5938: real time 107.6142 eigenvalue-minimisations : 69664 total energy-change (2. order) :-0.1486020E+01 (-0.1649848E+01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.03838609 eigenvalues EBANDS = -4940.89298074 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -81.27129224 eV energy without entropy = -81.23290614 energy(sigma->0) = -81.25849687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- EDDIAG: cpu time 10.4585: real time 10.4700 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9 RMM-DIIS: cpu time 94.1823: real time 94.1934 ORTHCH: cpu time 2.4346: real time 2.4348 -------------------------------------------- LOOP: cpu time 107.0752: real time 107.0980 eigenvalue-minimisations : 69393 total energy-change (2. order) :-0.9953791E+00 (-0.1147591E+01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.03749782 eigenvalues EBANDS = -4941.88924811 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -82.26667133 eV energy without entropy = -82.22917351 energy(sigma->0) = -82.25417206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- EDDIAG: cpu time 10.4397: real time 10.4461 RMM-DIIS: cpu time 93.6840: real time 93.7542 ORTHCH: cpu time 2.4447: real time 2.4456 -------------------------------------------- LOOP: cpu time 106.5683: real time 106.6458 eigenvalue-minimisations : 68984 total energy-change (2. order) :-0.7378070E+00 (-0.8544651E+00) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.03920953 eigenvalues EBANDS = -4942.62534336 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -83.00447829 eV energy without entropy = -82.96526876 energy(sigma->0) = -82.99140844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- EDDIAG: cpu time 11.0289: real time 11.0460 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 9 RMM-DIIS: cpu time 92.4317: real time 92.4610 ORTHCH: cpu time 2.4468: real time 2.4474 -------------------------------------------- LOOP: cpu time 105.9080: real time 105.9550 eigenvalue-minimisations : 67939 total energy-change (2. order) :-0.5698471E+00 (-0.6666014E+00) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.03368008 eigenvalues EBANDS = -4943.20071989 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -83.57432537 eV energy without entropy = -83.54064529 energy(sigma->0) = -83.56309868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- EDDIAG: cpu time 10.3886: real time 10.3952 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9 RMM-DIIS: cpu time 89.8329: real time 89.8395 ORTHCH: cpu time 2.4617: real time 2.4618 -------------------------------------------- LOOP: cpu time 102.6830: real time 102.6963 eigenvalue-minimisations : 65527 total energy-change (2. order) :-0.4431696E+00 (-0.5601751E+00) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.03097263 eigenvalues EBANDS = -4943.64659691 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.01749493 eV energy without entropy = -83.98652231 energy(sigma->0) = -84.00717073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- EDDIAG: cpu time 10.4211: real time 10.4297 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 9 RMM-DIIS: cpu time 85.3219: real time 85.3274 ORTHCH: cpu time 2.4425: real time 2.4429 -------------------------------------------- LOOP: cpu time 98.1848: real time 98.1992 eigenvalue-minimisations : 63373 total energy-change (2. order) :-0.3008666E+00 (-0.4109259E+00) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.03046488 eigenvalues EBANDS = -4943.94797126 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.31836153 eV energy without entropy = -84.28789665 energy(sigma->0) = -84.30820657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- EDDIAG: cpu time 10.3918: real time 10.4000 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 9 RMM-DIIS: cpu time 84.3746: real time 84.3826 ORTHCH: cpu time 2.4324: real time 2.4326 -------------------------------------------- LOOP: cpu time 97.1997: real time 97.2161 eigenvalue-minimisations : 62371 total energy-change (2. order) :-0.2739160E+00 (-0.3746350E+00) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02762670 eigenvalues EBANDS = -4944.22472545 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.59227755 eV energy without entropy = -84.56465085 energy(sigma->0) = -84.58306865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- EDDIAG: cpu time 10.3533: real time 10.3602 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 12 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 11 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 12 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 12 RMM-DIIS: cpu time 83.4291: real time 83.4387 ORTHCH: cpu time 2.4296: real time 2.4314 -------------------------------------------- LOOP: cpu time 96.2119: real time 96.2303 eigenvalue-minimisations : 61708 total energy-change (2. order) :-0.3236556E+00 (-0.4173573E+00) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02564727 eigenvalues EBANDS = -4944.55036052 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.91593319 eV energy without entropy = -84.89028592 energy(sigma->0) = -84.90738410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- EDDIAG: cpu time 10.3751: real time 10.3817 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 10 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 11 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 10 RMM-DIIS: cpu time 81.9903: real time 81.9988 ORTHCH: cpu time 2.4338: real time 2.4339 -------------------------------------------- LOOP: cpu time 94.7991: real time 94.8144 eigenvalue-minimisations : 60444 total energy-change (2. order) :-0.2087807E+00 (-0.2908093E+00) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02484724 eigenvalues EBANDS = -4944.75994127 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.12471391 eV energy without entropy = -85.09986667 energy(sigma->0) = -85.11643150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- EDDIAG: cpu time 10.3476: real time 10.3544 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 12 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9 RMM-DIIS: cpu time 77.4883: real time 77.4943 ORTHCH: cpu time 2.4303: real time 2.4305 -------------------------------------------- LOOP: cpu time 90.2665: real time 90.2795 eigenvalue-minimisations : 56839 total energy-change (2. order) :-0.1122218E+00 (-0.1956750E+00) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02486107 eigenvalues EBANDS = -4944.87214929 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.23693576 eV energy without entropy = -85.21207469 energy(sigma->0) = -85.22864873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- EDDIAG: cpu time 10.3657: real time 10.3734 RMM-DIIS: cpu time 71.7435: real time 71.7479 ORTHCH: cpu time 2.4290: real time 2.4292 -------------------------------------------- LOOP: cpu time 84.5382: real time 84.5504 eigenvalue-minimisations : 52588 total energy-change (2. order) :-0.1360253E+00 (-0.2115593E+00) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02541973 eigenvalues EBANDS = -4945.00761595 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.37296108 eV energy without entropy = -85.34754135 energy(sigma->0) = -85.36448784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- EDDIAG: cpu time 10.3182: real time 10.3248 RMM-DIIS: cpu time 66.5949: real time 66.5989 ORTHCH: cpu time 2.4328: real time 2.4334 -------------------------------------------- LOOP: cpu time 79.3456: real time 79.3567 eigenvalue-minimisations : 48723 total energy-change (2. order) :-0.1092999E+00 (-0.1791736E+00) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02652856 eigenvalues EBANDS = -4945.11580699 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.48226095 eV energy without entropy = -85.45573238 energy(sigma->0) = -85.47341809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- EDDIAG: cpu time 10.3146: real time 10.3213 RMM-DIIS: cpu time 65.9297: real time 65.9438 ORTHCH: cpu time 2.4355: real time 2.4357 -------------------------------------------- LOOP: cpu time 78.6801: real time 78.7011 eigenvalue-minimisations : 48155 total energy-change (2. order) :-0.5582550E-01 (-0.1219082E+00) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02689677 eigenvalues EBANDS = -4945.17126428 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.53808645 eV energy without entropy = -85.51118968 energy(sigma->0) = -85.52912086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- EDDIAG: cpu time 10.3222: real time 10.3304 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 6 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14 RMM-DIIS: cpu time 65.7658: real time 65.8000 ORTHCH: cpu time 2.4539: real time 2.4541 -------------------------------------------- LOOP: cpu time 78.5408: real time 78.5833 eigenvalue-minimisations : 48017 total energy-change (2. order) :-0.7920010E-01 (-0.1324889E+00) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02682219 eigenvalues EBANDS = -4945.25053896 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.61728655 eV energy without entropy = -85.59046436 energy(sigma->0) = -85.60834582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- EDDIAG: cpu time 10.3226: real time 10.3294 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 16 RMM-DIIS: cpu time 65.3738: real time 65.3787 ORTHCH: cpu time 2.4347: real time 2.4349 -------------------------------------------- LOOP: cpu time 78.1323: real time 78.1442 eigenvalue-minimisations : 47451 total energy-change (2. order) :-0.8126295E-01 (-0.1370884E+00) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02780081 eigenvalues EBANDS = -4945.33082330 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.69854950 eV energy without entropy = -85.67074870 energy(sigma->0) = -85.68928257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- EDDIAG: cpu time 10.3343: real time 10.3431 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 4 RMM-DIIS: cpu time 63.3900: real time 63.3965 ORTHCH: cpu time 2.4234: real time 2.4236 -------------------------------------------- LOOP: cpu time 76.1478: real time 76.1633 eigenvalue-minimisations : 45727 total energy-change (2. order) :-0.5780791E-01 (-0.1105712E+00) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02871452 eigenvalues EBANDS = -4945.38771750 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.75635741 eV energy without entropy = -85.72764289 energy(sigma->0) = -85.74678591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- EDDIAG: cpu time 10.3229: real time 10.3297 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14 RMM-DIIS: cpu time 63.0183: real time 63.0315 ORTHCH: cpu time 2.4399: real time 2.4406 -------------------------------------------- LOOP: cpu time 75.7808: real time 75.8015 eigenvalue-minimisations : 45010 total energy-change (2. order) :-0.4649746E-01 (-0.9584349E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02938515 eigenvalues EBANDS = -4945.43354432 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.80285487 eV energy without entropy = -85.77346972 energy(sigma->0) = -85.79305982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- EDDIAG: cpu time 10.3178: real time 10.3246 RMM-DIIS: cpu time 61.7710: real time 61.7784 ORTHCH: cpu time 2.4351: real time 2.4355 -------------------------------------------- LOOP: cpu time 74.5239: real time 74.5385 eigenvalue-minimisations : 43941 total energy-change (2. order) :-0.7307166E-01 (-0.1184909E+00) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02934932 eigenvalues EBANDS = -4945.50665182 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.87592653 eV energy without entropy = -85.84657722 energy(sigma->0) = -85.86614343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- EDDIAG: cpu time 10.3542: real time 10.3627 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 12 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 9 RMM-DIIS: cpu time 61.6955: real time 61.7004 ORTHCH: cpu time 2.4361: real time 2.4375 -------------------------------------------- LOOP: cpu time 74.4855: real time 74.5003 eigenvalue-minimisations : 43694 total energy-change (2. order) :-0.6944925E-01 (-0.1119652E+00) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02939261 eigenvalues EBANDS = -4945.57605777 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.94537578 eV energy without entropy = -85.91598317 energy(sigma->0) = -85.93557825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- EDDIAG: cpu time 10.3048: real time 10.3130 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 12 RMM-DIIS: cpu time 61.5781: real time 61.5858 ORTHCH: cpu time 2.4273: real time 2.4276 -------------------------------------------- LOOP: cpu time 74.3101: real time 74.3263 eigenvalue-minimisations : 43510 total energy-change (2. order) :-0.5711549E-01 (-0.9742560E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02926640 eigenvalues EBANDS = -4945.63329947 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.00249127 eV energy without entropy = -85.97322487 energy(sigma->0) = -85.99273580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- EDDIAG: cpu time 10.3246: real time 10.3322 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 18 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 16 RMM-DIIS: cpu time 61.0748: real time 61.1053 ORTHCH: cpu time 2.4289: real time 2.4291 -------------------------------------------- LOOP: cpu time 73.8287: real time 73.8670 eigenvalue-minimisations : 43020 total energy-change (2. order) :-0.4185840E-01 (-0.7987875E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02892916 eigenvalues EBANDS = -4945.67549512 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.04434967 eV energy without entropy = -86.01542051 energy(sigma->0) = -86.03470662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- EDDIAG: cpu time 10.3105: real time 10.3210 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 9 RMM-DIIS: cpu time 60.3789: real time 60.4100 ORTHCH: cpu time 2.4574: real time 2.4576 -------------------------------------------- LOOP: cpu time 73.1465: real time 73.1883 eigenvalue-minimisations : 42099 total energy-change (2. order) :-0.2637399E-01 (-0.6181683E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02859205 eigenvalues EBANDS = -4945.70220622 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.07072366 eV energy without entropy = -86.04213162 energy(sigma->0) = -86.06119298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- EDDIAG: cpu time 10.3318: real time 10.3386 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 12 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 12 RMM-DIIS: cpu time 59.6468: real time 59.6544 ORTHCH: cpu time 2.4521: real time 2.4524 -------------------------------------------- LOOP: cpu time 72.4312: real time 72.4458 eigenvalue-minimisations : 41325 total energy-change (2. order) :-0.2382112E-01 (-0.5764596E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02838611 eigenvalues EBANDS = -4945.72623327 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.09454478 eV energy without entropy = -86.06615867 energy(sigma->0) = -86.08508274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- EDDIAG: cpu time 10.3515: real time 10.3603 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 12 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 16 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 15 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 12 RMM-DIIS: cpu time 59.0552: real time 59.0945 ORTHCH: cpu time 2.4301: real time 2.4303 -------------------------------------------- LOOP: cpu time 71.8366: real time 71.8850 eigenvalue-minimisations : 40971 total energy-change (2. order) :-0.2297029E-01 (-0.5478321E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02814511 eigenvalues EBANDS = -4945.74944456 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.11751507 eV energy without entropy = -86.08936996 energy(sigma->0) = -86.10813337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- EDDIAG: cpu time 10.2840: real time 10.3188 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 11 RMM-DIIS: cpu time 58.9486: real time 58.9853 ORTHCH: cpu time 2.4407: real time 2.4409 -------------------------------------------- LOOP: cpu time 71.6732: real time 71.7450 eigenvalue-minimisations : 40697 total energy-change (2. order) :-0.2148064E-01 (-0.5159262E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02794955 eigenvalues EBANDS = -4945.77112075 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.13899571 eV energy without entropy = -86.11104615 energy(sigma->0) = -86.12967919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- EDDIAG: cpu time 10.3156: real time 10.3251 RMM-DIIS: cpu time 58.6299: real time 58.6614 ORTHCH: cpu time 2.4389: real time 2.4391 -------------------------------------------- LOOP: cpu time 71.3840: real time 71.4252 eigenvalue-minimisations : 40418 total energy-change (2. order) :-0.2190832E-01 (-0.5053199E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02777089 eigenvalues EBANDS = -4945.79320774 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.16090403 eV energy without entropy = -86.13313314 energy(sigma->0) = -86.15164707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- EDDIAG: cpu time 10.3313: real time 10.3387 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 16 RMM-DIIS: cpu time 57.8432: real time 57.9724 ORTHCH: cpu time 2.4216: real time 2.4262 -------------------------------------------- LOOP: cpu time 70.5961: real time 70.7372 eigenvalue-minimisations : 39873 total energy-change (2. order) :-0.2215238E-01 (-0.4938949E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02764201 eigenvalues EBANDS = -4945.81548900 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.18305641 eV energy without entropy = -86.15541440 energy(sigma->0) = -86.17384241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- EDDIAG: cpu time 10.2709: real time 10.2987 RMM-DIIS: cpu time 57.9731: real time 58.1199 ORTHCH: cpu time 2.4250: real time 2.4307 -------------------------------------------- LOOP: cpu time 70.6699: real time 70.8502 eigenvalue-minimisations : 39667 total energy-change (2. order) :-0.2133431E-01 (-0.4729109E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02757775 eigenvalues EBANDS = -4945.83688758 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.20439072 eV energy without entropy = -86.17681297 energy(sigma->0) = -86.19519814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- EDDIAG: cpu time 10.3388: real time 10.3710 RMM-DIIS: cpu time 57.8968: real time 58.0845 ORTHCH: cpu time 2.4406: real time 2.4408 -------------------------------------------- LOOP: cpu time 70.6761: real time 70.8962 eigenvalue-minimisations : 39774 total energy-change (2. order) :-0.2079460E-01 (-0.4564707E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02756434 eigenvalues EBANDS = -4945.85769558 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.22518532 eV energy without entropy = -86.19762098 energy(sigma->0) = -86.21599721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- EDDIAG: cpu time 10.3378: real time 10.3451 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 10 RMM-DIIS: cpu time 57.3743: real time 57.3785 ORTHCH: cpu time 2.4628: real time 2.4646 -------------------------------------------- LOOP: cpu time 70.1745: real time 70.1878 eigenvalue-minimisations : 39238 total energy-change (2. order) :-0.2039433E-01 (-0.4422426E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02763446 eigenvalues EBANDS = -4945.87801979 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.24557965 eV energy without entropy = -86.21794519 energy(sigma->0) = -86.23636816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- EDDIAG: cpu time 10.3426: real time 10.3526 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 12 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 12 RMM-DIIS: cpu time 57.1177: real time 57.1530 ORTHCH: cpu time 2.4318: real time 2.4320 -------------------------------------------- LOOP: cpu time 69.8924: real time 69.9381 eigenvalue-minimisations : 39017 total energy-change (2. order) :-0.2005970E-01 (-0.4292937E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02766855 eigenvalues EBANDS = -4945.89804540 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.26563935 eV energy without entropy = -86.23797080 energy(sigma->0) = -86.25641650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- EDDIAG: cpu time 10.3050: real time 10.3155 RMM-DIIS: cpu time 57.0802: real time 57.0841 ORTHCH: cpu time 2.4510: real time 2.4512 -------------------------------------------- LOOP: cpu time 69.8363: real time 69.8507 eigenvalue-minimisations : 38783 total energy-change (2. order) :-0.1996261E-01 (-0.4194291E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02767710 eigenvalues EBANDS = -4945.91799946 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.28560196 eV energy without entropy = -86.25792486 energy(sigma->0) = -86.27637626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- EDDIAG: cpu time 10.3188: real time 10.3255 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 12 RMM-DIIS: cpu time 57.3554: real time 57.3983 ORTHCH: cpu time 2.4309: real time 2.4311 -------------------------------------------- LOOP: cpu time 70.1047: real time 70.1546 eigenvalue-minimisations : 39053 total energy-change (2. order) :-0.1998705E-01 (-0.4110298E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02764421 eigenvalues EBANDS = -4945.93801941 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.30558901 eV energy without entropy = -86.27794481 energy(sigma->0) = -86.29637428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- EDDIAG: cpu time 10.2867: real time 10.2936 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 11 RMM-DIIS: cpu time 56.7859: real time 56.7947 ORTHCH: cpu time 2.4379: real time 2.4381 -------------------------------------------- LOOP: cpu time 69.5105: real time 69.5263 eigenvalue-minimisations : 38504 total energy-change (2. order) :-0.1958224E-01 (-0.3988876E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02757671 eigenvalues EBANDS = -4945.95766915 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.32517126 eV energy without entropy = -86.29759455 energy(sigma->0) = -86.31597902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- EDDIAG: cpu time 10.3209: real time 10.3280 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13 RMM-DIIS: cpu time 56.7897: real time 56.7962 ORTHCH: cpu time 2.4458: real time 2.4460 -------------------------------------------- LOOP: cpu time 69.5560: real time 69.5699 eigenvalue-minimisations : 38483 total energy-change (2. order) :-0.1977164E-01 (-0.3932268E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02747178 eigenvalues EBANDS = -4945.97754572 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.34494290 eV energy without entropy = -86.31747111 energy(sigma->0) = -86.33578564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- EDDIAG: cpu time 10.3104: real time 10.3282 RMM-DIIS: cpu time 56.4191: real time 56.4449 ORTHCH: cpu time 2.4359: real time 2.4361 -------------------------------------------- LOOP: cpu time 69.1660: real time 69.2099 eigenvalue-minimisations : 38337 total energy-change (2. order) :-0.1982850E-01 (-0.3868131E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02736220 eigenvalues EBANDS = -4945.99748379 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.36477140 eV energy without entropy = -86.33740919 energy(sigma->0) = -86.35565066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- EDDIAG: cpu time 11.2394: real time 11.2478 RMM-DIIS: cpu time 56.7395: real time 56.7552 ORTHCH: cpu time 2.4326: real time 2.4356 -------------------------------------------- LOOP: cpu time 70.4108: real time 70.4378 eigenvalue-minimisations : 38344 total energy-change (2. order) :-0.2000708E-01 (-0.3821573E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02725778 eigenvalues EBANDS = -4946.01759529 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.38477848 eV energy without entropy = -86.35752069 energy(sigma->0) = -86.37569255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- EDDIAG: cpu time 10.2877: real time 10.3100 RMM-DIIS: cpu time 56.2493: real time 56.3464 ORTHCH: cpu time 2.4272: real time 2.4308 -------------------------------------------- LOOP: cpu time 68.9652: real time 69.0880 eigenvalue-minimisations : 38142 total energy-change (2. order) :-0.2000613E-01 (-0.3760779E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02714953 eigenvalues EBANDS = -4946.03770968 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.40478461 eV energy without entropy = -86.37763508 energy(sigma->0) = -86.39573476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- EDDIAG: cpu time 10.2487: real time 10.2699 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13 RMM-DIIS: cpu time 56.1468: real time 56.2095 ORTHCH: cpu time 2.4355: real time 2.4357 -------------------------------------------- LOOP: cpu time 68.8305: real time 68.9145 eigenvalue-minimisations : 37920 total energy-change (2. order) :-0.1917906E-01 (-0.3621095E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02704252 eigenvalues EBANDS = -4946.05699575 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.42396367 eV energy without entropy = -86.39692115 energy(sigma->0) = -86.41494949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- EDDIAG: cpu time 10.3183: real time 10.3263 RMM-DIIS: cpu time 56.2264: real time 56.2301 ORTHCH: cpu time 2.4408: real time 2.4410 -------------------------------------------- LOOP: cpu time 68.9860: real time 68.9979 eigenvalue-minimisations : 38085 total energy-change (2. order) :-0.1859495E-01 (-0.3510268E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02693750 eigenvalues EBANDS = -4946.07569572 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.44255862 eV energy without entropy = -86.41562112 energy(sigma->0) = -86.43357945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- EDDIAG: cpu time 10.2654: real time 10.2727 RMM-DIIS: cpu time 56.2006: real time 56.2074 ORTHCH: cpu time 2.4742: real time 2.4744 -------------------------------------------- LOOP: cpu time 68.9402: real time 68.9544 eigenvalue-minimisations : 37905 total energy-change (2. order) :-0.1841015E-01 (-0.3440374E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02682841 eigenvalues EBANDS = -4946.09421496 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.46096877 eV energy without entropy = -86.43414036 energy(sigma->0) = -86.45202596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- EDDIAG: cpu time 10.2861: real time 10.2956 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 11 RMM-DIIS: cpu time 56.1478: real time 56.1557 ORTHCH: cpu time 2.4376: real time 2.4377 -------------------------------------------- LOOP: cpu time 68.8713: real time 68.8888 eigenvalue-minimisations : 37757 total energy-change (2. order) :-0.1815032E-01 (-0.3365776E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02672198 eigenvalues EBANDS = -4946.11247170 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.47911908 eV energy without entropy = -86.45239710 energy(sigma->0) = -86.47021176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- EDDIAG: cpu time 10.3072: real time 10.3139 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 20 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13 RMM-DIIS: cpu time 55.5926: real time 55.5969 ORTHCH: cpu time 2.4566: real time 2.4567 -------------------------------------------- LOOP: cpu time 68.3565: real time 68.3677 eigenvalue-minimisations : 37461 total energy-change (2. order) :-0.1786553E-01 (-0.3290658E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02661431 eigenvalues EBANDS = -4946.13044491 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.49698462 eV energy without entropy = -86.47037031 energy(sigma->0) = -86.48811318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- EDDIAG: cpu time 10.2910: real time 10.2976 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 26 RMM-DIIS: cpu time 55.8188: real time 55.8248 ORTHCH: cpu time 2.4402: real time 2.4404 -------------------------------------------- LOOP: cpu time 68.5502: real time 68.5629 eigenvalue-minimisations : 37578 total energy-change (2. order) :-0.1772521E-01 (-0.3232320E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02651103 eigenvalues EBANDS = -4946.14827340 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.51470983 eV energy without entropy = -86.48819880 energy(sigma->0) = -86.50587282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- EDDIAG: cpu time 10.2359: real time 10.2689 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 17 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 10 RMM-DIIS: cpu time 55.5960: real time 55.6299 ORTHCH: cpu time 2.4354: real time 2.4356 -------------------------------------------- LOOP: cpu time 68.2673: real time 68.3344 eigenvalue-minimisations : 37491 total energy-change (2. order) :-0.1766490E-01 (-0.3183150E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02640998 eigenvalues EBANDS = -4946.16603935 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.53237473 eV energy without entropy = -86.50596475 energy(sigma->0) = -86.52357140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- EDDIAG: cpu time 10.2677: real time 10.2759 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 10 RMM-DIIS: cpu time 55.3079: real time 55.3116 ORTHCH: cpu time 2.4599: real time 2.4601 -------------------------------------------- LOOP: cpu time 68.0353: real time 68.0474 eigenvalue-minimisations : 37307 total energy-change (2. order) :-0.1788794E-01 (-0.3164248E-01) number of electron 384.0000033 magnetization 3.5220167 augmentation part 384.0000033 magnetization 3.5220167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.97111081 Ewald energy TEWEN = -26408.18699454 -Hartree energ DENC = -11556.49705031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1883.72086936 PAW double counting = 43365.75914839 -43096.97795792 entropy T*S EENTRO = -0.02631839 eigenvalues EBANDS = -4946.18401888 atomic energy EATOM = 39244.87094880 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.55026267 eV energy without entropy = -86.52394428 energy(sigma->0) = -86.54148987 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0397 0.7215 (the norm of the test charge is 1.0000) 1 -77.8129 2 -77.8129 3 -77.8129 4 -77.8129 5 -77.8129 6 -77.8129 7 -77.8129 8 -77.8129 9 -77.8129 10 -77.8129 11 -77.8129 12 -77.8129 13 -77.8129 14 -77.8129 15 -77.8129 16 -77.8129 17 -70.5881 18 -70.5881 19 -70.5881 20 -70.5881 21 -70.5881 22 -70.5881 23 -70.5881 24 -70.5881 25 -70.5881 26 -70.5881 27 -70.5881 28 -70.5881 29 -70.5881 30 -70.5881 31 -70.5881 32 -70.5881 33 -70.5881 34 -70.5881 35 -70.5881 36 -70.5881 37 -70.5881 38 -70.5881 39 -70.5881 40 -70.5881 41 -70.5881 42 -70.5881 43 -70.5881 44 -70.5881 45 -70.5881 46 -70.5881 47 -70.5881 48 -70.5881 E-fermi : 6.1585 XC(G=0): -10.6559 alpha+bet :-12.3903 spin component 1 k-point 1 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -53.7395 1.00000 2 -53.7356 1.00000 3 -53.7247 1.00000 4 -53.7245 1.00000 5 -53.7242 1.00000 6 -53.7211 1.00000 7 -53.7187 1.00000 8 -53.7135 1.00000 9 -53.7117 1.00000 10 -53.7087 1.00000 11 -53.7057 1.00000 12 -53.7010 1.00000 13 -53.6957 1.00000 14 -30.2086 1.00000 15 -30.2086 1.00000 16 -30.1661 1.00000 17 -30.1661 1.00000 18 -30.1661 1.00000 19 -30.1661 1.00000 20 -30.1001 1.00000 21 -30.1001 1.00000 22 -30.0792 1.00000 23 -30.0792 1.00000 24 -30.0792 1.00000 25 -30.0792 1.00000 26 -30.0514 1.00000 27 -30.0514 1.00000 28 -29.9806 1.00000 29 -29.9806 1.00000 30 -29.9366 1.00000 31 -29.9366 1.00000 32 -29.9366 1.00000 33 -29.9366 1.00000 34 -29.9215 1.00000 35 -29.9215 1.00000 36 -29.9212 1.00000 37 -29.9212 1.00000 38 -29.9212 1.00000 39 -29.9212 1.00000 40 -29.9211 1.00000 41 -29.9211 1.00000 42 -29.9066 1.00000 43 -29.9066 1.00000 44 -29.8731 1.00000 45 -29.8731 1.00000 46 -29.8437 1.00000 47 -29.8437 1.00000 48 -29.8426 1.00000 49 -29.8426 1.00000 50 -29.8426 1.00000 51 -29.8426 1.00000 52 -29.8367 1.00000 53 -29.8367 1.00000 54 -29.8361 1.00000 55 -29.8361 1.00000 56 -29.8356 1.00000 57 -29.8356 1.00000 58 -29.8356 1.00000 59 -29.8356 1.00000 60 -29.8210 1.00000 61 -29.8210 1.00000 62 -14.1688 1.00000 63 -14.1688 1.00000 64 -13.8229 1.00000 65 -13.8229 1.00000 66 -13.5566 1.00000 67 -13.5566 1.00000 68 -13.5566 1.00000 69 -13.5566 1.00000 70 -13.5123 1.00000 71 -13.5123 1.00000 72 -13.2958 1.00000 73 -13.2958 1.00000 74 -13.1983 1.00000 75 -13.1983 1.00000 76 -13.1882 1.00000 77 -13.1882 1.00000 78 -13.0644 1.00000 79 -13.0644 1.00000 80 -13.0644 1.00000 81 -13.0644 1.00000 82 -13.0413 1.00000 83 -13.0413 1.00000 84 -12.9007 1.00000 85 -12.9007 1.00000 86 -12.9007 1.00000 87 -12.9007 1.00000 88 -12.8911 1.00000 89 -12.8911 1.00000 90 -12.8911 1.00000 91 -12.8911 1.00000 92 -12.8859 1.00000 93 -12.8859 1.00000 94 -1.3395 1.00000 95 -1.3395 1.00000 96 -1.2965 1.00000 97 -1.2965 1.00000 98 -1.2965 1.00000 99 -1.2965 1.00000 100 -1.2621 1.00000 101 -1.2621 1.00000 102 -1.2300 1.00000 103 -1.2300 1.00000 104 -1.2300 1.00000 105 -1.2300 1.00000 106 -1.0087 1.00000 107 -1.0087 1.00000 108 -1.0087 1.00000 109 -1.0087 1.00000 110 -0.8091 1.00000 111 -0.8091 1.00000 112 -0.6977 1.00000 113 -0.6977 1.00000 114 -0.6977 1.00000 115 -0.6977 1.00000 116 -0.6118 1.00000 117 -0.6118 1.00000 118 -0.5352 1.00000 119 -0.5352 1.00000 120 -0.4633 1.00000 121 -0.4633 1.00000 122 -0.2691 1.00000 123 -0.2691 1.00000 124 -0.2086 1.00000 125 -0.2086 1.00000 126 0.0538 1.00000 127 0.0538 1.00000 128 0.0538 1.00000 129 0.0538 1.00000 130 0.1401 1.00000 131 0.1401 1.00000 132 0.1401 1.00000 133 0.1401 1.00000 134 0.5700 1.00000 135 0.5700 1.00000 136 0.6356 1.00000 137 0.6356 1.00000 138 0.6541 1.00000 139 0.6541 1.00000 140 0.6541 1.00000 141 0.6541 1.00000 142 0.7880 1.00000 143 0.7880 1.00000 144 0.8149 1.00000 145 0.8149 1.00000 146 0.8149 1.00000 147 0.8149 1.00000 148 0.8866 1.00000 149 0.8866 1.00000 150 0.8866 1.00000 151 0.8866 1.00000 152 0.9861 1.00000 153 0.9861 1.00000 154 1.0614 1.00000 155 1.0614 1.00000 156 1.1882 1.00000 157 1.1882 1.00000 158 1.6815 1.00000 159 1.6815 1.00000 160 1.6959 1.00000 161 1.6959 1.00000 162 1.8567 1.00000 163 1.8568 1.00000 164 1.8781 1.00000 165 1.8783 1.00000 166 2.0889 1.00000 167 2.0889 1.00000 168 2.0907 1.00000 169 2.1216 1.00000 170 2.3164 1.00000 171 2.3260 1.00000 172 2.3741 1.00000 173 2.4933 1.00000 174 2.5208 1.00000 175 2.5615 1.00000 176 2.6298 1.00000 177 5.6075 1.00034 178 5.8226 1.01947 179 5.8328 1.02176 180 5.8540 1.02664 181 5.8646 1.02900 182 5.8783 1.03174 183 5.8878 1.03333 184 5.9404 1.03214 185 5.9859 1.00440 186 5.9888 1.00140 187 6.0559 0.87710 188 6.0723 0.82989 189 6.0815 0.80030 190 6.1020 0.72863 191 6.1339 0.60313 192 6.1768 0.42293 193 6.2287 0.22225 194 6.2356 0.19882 195 6.2729 0.09287 196 6.2855 0.06471 197 6.3383 -0.01122 198 6.3589 -0.02534 199 6.3707 -0.03038 200 6.3875 -0.03437 201 6.4616 -0.02695 202 6.4746 -0.02397 203 6.5537 -0.00863 204 6.6354 -0.00191 205 6.7158 -0.00029 206 6.7239 -0.00024 207 6.8996 -0.00000 208 7.0145 -0.00000 209 7.0761 -0.00000 210 7.2529 -0.00000 211 7.3640 -0.00000 212 7.7091 -0.00000 213 8.0020 -0.00000 214 8.2391 -0.00000 215 8.2815 -0.00000 216 8.3651 -0.00000 217 8.4503 -0.00000 218 8.6281 -0.00000 219 8.7167 -0.00000 220 8.7770 -0.00000 221 8.8023 -0.00000 222 9.2247 -0.00000 223 11.7753 0.00000 224 12.0852 0.00000 225 13.2481 0.00000 226 13.8224 0.00000 227 14.4546 0.00000 228 14.7364 0.00000 229 14.8154 0.00000 230 19.2166 0.00000 231 19.9160 0.00000 232 20.3245 0.00000 k-point 2 : 0.0000 0.4444 0.0000 band No. band energies occupation 1 -53.7400 1.00000 2 -53.7381 1.00000 3 -53.7256 1.00000 4 -53.7248 1.00000 5 -53.7236 1.00000 6 -53.7211 1.00000 7 -53.7199 1.00000 8 -53.7150 1.00000 9 -53.7124 1.00000 10 -53.7095 1.00000 11 -53.7058 1.00000 12 -53.7053 1.00000 13 -53.7001 1.00000 14 -53.6944 1.00000 15 -30.2107 1.00000 16 -30.2063 1.00000 17 -30.1677 1.00000 18 -30.1677 1.00000 19 -30.1643 1.00000 20 -30.1643 1.00000 21 -30.1093 1.00000 22 -30.0910 1.00000 23 -30.0861 1.00000 24 -30.0861 1.00000 25 -30.0727 1.00000 26 -30.0727 1.00000 27 -30.0521 1.00000 28 -30.0507 1.00000 29 -29.9906 1.00000 30 -29.9703 1.00000 31 -29.9392 1.00000 32 -29.9392 1.00000 33 -29.9337 1.00000 34 -29.9337 1.00000 35 -29.9238 1.00000 36 -29.9238 1.00000 37 -29.9224 1.00000 38 -29.9216 1.00000 39 -29.9206 1.00000 40 -29.9206 1.00000 41 -29.9189 1.00000 42 -29.9189 1.00000 43 -29.9071 1.00000 44 -29.9063 1.00000 45 -29.8787 1.00000 46 -29.8675 1.00000 47 -29.8454 1.00000 48 -29.8439 1.00000 49 -29.8439 1.00000 50 -29.8425 1.00000 51 -29.8408 1.00000 52 -29.8408 1.00000 53 -29.8390 1.00000 54 -29.8370 1.00000 55 -29.8362 1.00000 56 -29.8362 1.00000 57 -29.8354 1.00000 58 -29.8354 1.00000 59 -29.8352 1.00000 60 -29.8342 1.00000 61 -29.8215 1.00000 62 -29.8206 1.00000 63 -14.2097 1.00000 64 -14.1276 1.00000 65 -13.8259 1.00000 66 -13.8211 1.00000 67 -13.6162 1.00000 68 -13.6162 1.00000 69 -13.5766 1.00000 70 -13.4952 1.00000 71 -13.4952 1.00000 72 -13.4452 1.00000 73 -13.3143 1.00000 74 -13.2784 1.00000 75 -13.2136 1.00000 76 -13.2004 1.00000 77 -13.1963 1.00000 78 -13.1603 1.00000 79 -13.0789 1.00000 80 -13.0789 1.00000 81 -13.0705 1.00000 82 -13.0542 1.00000 83 -13.0542 1.00000 84 -13.0127 1.00000 85 -12.9097 1.00000 86 -12.9097 1.00000 87 -12.9085 1.00000 88 -12.9085 1.00000 89 -12.8972 1.00000 90 -12.8918 1.00000 91 -12.8918 1.00000 92 -12.8756 1.00000 93 -12.8702 1.00000 94 -12.8702 1.00000 95 -1.4089 1.00000 96 -1.3588 1.00000 97 -1.3588 1.00000 98 -1.3199 1.00000 99 -1.2563 1.00000 100 -1.2335 1.00000 101 -1.2335 1.00000 102 -1.2264 1.00000 103 -1.2264 1.00000 104 -1.2242 1.00000 105 -1.2242 1.00000 106 -1.1907 1.00000 107 -1.0176 1.00000 108 -1.0176 1.00000 109 -0.9962 1.00000 110 -0.9962 1.00000 111 -0.8157 1.00000 112 -0.8022 1.00000 113 -0.7082 1.00000 114 -0.7082 1.00000 115 -0.6883 1.00000 116 -0.6883 1.00000 117 -0.6198 1.00000 118 -0.6032 1.00000 119 -0.5404 1.00000 120 -0.5304 1.00000 121 -0.4803 1.00000 122 -0.4493 1.00000 123 -0.3205 1.00000 124 -0.2145 1.00000 125 -0.2108 1.00000 126 -0.2095 1.00000 127 -0.0608 1.00000 128 -0.0608 1.00000 129 0.1336 1.00000 130 0.1336 1.00000 131 0.1472 1.00000 132 0.1472 1.00000 133 0.1738 1.00000 134 0.1738 1.00000 135 0.4012 1.00000 136 0.5558 1.00000 137 0.5660 1.00000 138 0.6489 1.00000 139 0.6489 1.00000 140 0.6501 1.00000 141 0.6501 1.00000 142 0.6560 1.00000 143 0.6560 1.00000 144 0.7065 1.00000 145 0.7273 1.00000 146 0.8035 1.00000 147 0.8035 1.00000 148 0.8367 1.00000 149 0.8367 1.00000 150 0.9642 1.00000 151 1.0102 1.00000 152 1.0114 1.00000 153 1.0550 1.00000 154 1.0702 1.00000 155 1.1266 1.00000 156 1.1266 1.00000 157 1.1516 1.00000 158 1.2123 1.00000 159 1.6246 1.00000 160 1.6780 1.00000 161 1.7319 1.00000 162 1.7353 1.00000 163 1.7371 1.00000 164 1.8679 1.00000 165 1.8899 1.00000 166 1.9826 1.00000 167 2.0003 1.00000 168 2.0003 1.00000 169 2.1574 1.00000 170 2.1575 1.00000 171 2.2925 1.00000 172 2.3027 1.00000 173 2.3181 1.00000 174 2.3518 1.00000 175 2.4575 1.00000 176 2.4775 1.00000 177 2.4983 1.00000 178 2.5251 1.00000 179 2.5567 1.00000 180 2.5838 1.00000 181 2.6180 1.00000 182 2.6341 1.00000 183 2.7155 1.00000 184 2.7323 1.00000 185 2.8313 1.00000 186 5.6275 1.00056 187 5.7252 1.00450 188 5.8365 1.02262 189 5.8593 1.02785 190 5.8760 1.03131 191 5.8870 1.03321 192 5.8919 1.03391 193 5.9352 1.03337 194 5.9947 0.99469 195 6.0306 0.93694 196 6.0403 0.91593 197 6.0562 0.87617 198 6.0963 0.74939 199 6.1165 0.67329 200 6.1508 0.53243 201 6.2325 0.20935 202 6.2522 0.14762 203 6.2826 0.07081 204 6.3230 0.00437 205 6.3448 -0.01650 206 6.3630 -0.02733 207 6.3974 -0.03531 208 6.4093 -0.03533 209 6.4979 -0.01868 210 6.5425 -0.01026 211 6.5824 -0.00533 212 6.7277 -0.00021 213 6.7515 -0.00011 214 6.9137 -0.00000 215 7.1054 -0.00000 216 7.3206 -0.00000 217 7.3243 -0.00000 218 7.7354 -0.00000 219 8.3506 -0.00000 220 8.4900 -0.00000 221 8.6328 -0.00000 222 8.6640 -0.00000 223 8.7072 -0.00000 224 8.8767 -0.00000 225 8.9269 -0.00000 226 13.0707 0.00000 227 13.5889 0.00000 228 13.7543 0.00000 229 14.4513 0.00000 230 15.2999 0.00000 231 19.0916 0.00000 232 19.7354 0.00000 k-point 3 : 0.0000 0.3889 0.0000 band No. band energies occupation 1 -53.7410 1.00000 2 -53.7371 1.00000 3 -53.7245 1.00000 4 -53.7227 1.00000 5 -53.7207 1.00000 6 -53.7192 1.00000 7 -53.7136 1.00000 8 -53.7126 1.00000 9 -53.7081 1.00000 10 -53.7066 1.00000 11 -53.7010 1.00000 12 -53.6962 1.00000 13 -30.2126 1.00000 14 -30.2036 1.00000 15 -30.1691 1.00000 16 -30.1691 1.00000 17 -30.1622 1.00000 18 -30.1622 1.00000 19 -30.1186 1.00000 20 -30.0933 1.00000 21 -30.0933 1.00000 22 -30.0823 1.00000 23 -30.0666 1.00000 24 -30.0666 1.00000 25 -30.0527 1.00000 26 -30.0500 1.00000 27 -30.0001 1.00000 28 -29.9599 1.00000 29 -29.9413 1.00000 30 -29.9413 1.00000 31 -29.9305 1.00000 32 -29.9305 1.00000 33 -29.9265 1.00000 34 -29.9265 1.00000 35 -29.9232 1.00000 36 -29.9222 1.00000 37 -29.9201 1.00000 38 -29.9196 1.00000 39 -29.9170 1.00000 40 -29.9170 1.00000 41 -29.9076 1.00000 42 -29.9059 1.00000 43 -29.8843 1.00000 44 -29.8620 1.00000 45 -29.8477 1.00000 46 -29.8448 1.00000 47 -29.8448 1.00000 48 -29.8417 1.00000 49 -29.8410 1.00000 50 -29.8387 1.00000 51 -29.8387 1.00000 52 -29.8377 1.00000 53 -29.8370 1.00000 54 -29.8370 1.00000 55 -29.8354 1.00000 56 -29.8354 1.00000 57 -29.8342 1.00000 58 -29.8315 1.00000 59 -29.8220 1.00000 60 -29.8202 1.00000 61 -14.2493 1.00000 62 -14.0873 1.00000 63 -13.8299 1.00000 64 -13.8209 1.00000 65 -13.6724 1.00000 66 -13.6724 1.00000 67 -13.6366 1.00000 68 -13.4335 1.00000 69 -13.4335 1.00000 70 -13.3764 1.00000 71 -13.3334 1.00000 72 -13.2626 1.00000 73 -13.2362 1.00000 74 -13.2025 1.00000 75 -13.1943 1.00000 76 -13.1303 1.00000 77 -13.0993 1.00000 78 -13.0972 1.00000 79 -13.0972 1.00000 80 -13.0480 1.00000 81 -13.0480 1.00000 82 -12.9861 1.00000 83 -12.9250 1.00000 84 -12.9250 1.00000 85 -12.9155 1.00000 86 -12.9155 1.00000 87 -12.9087 1.00000 88 -12.8821 1.00000 89 -12.8821 1.00000 90 -12.8674 1.00000 91 -12.8489 1.00000 92 -12.8489 1.00000 93 -1.4618 1.00000 94 -1.4062 1.00000 95 -1.4062 1.00000 96 -1.3612 1.00000 97 -1.2369 1.00000 98 -1.2369 1.00000 99 -1.2224 1.00000 100 -1.2224 1.00000 101 -1.1624 1.00000 102 -1.1517 1.00000 103 -1.1517 1.00000 104 -1.1091 1.00000 105 -1.0255 1.00000 106 -1.0255 1.00000 107 -0.9733 1.00000 108 -0.9733 1.00000 109 -0.8223 1.00000 110 -0.7951 1.00000 111 -0.7195 1.00000 112 -0.7195 1.00000 113 -0.6801 1.00000 114 -0.6801 1.00000 115 -0.6272 1.00000 116 -0.5941 1.00000 117 -0.5458 1.00000 118 -0.5262 1.00000 119 -0.5001 1.00000 120 -0.4387 1.00000 121 -0.3652 1.00000 122 -0.2377 1.00000 123 -0.2126 1.00000 124 -0.1675 1.00000 125 -0.1675 1.00000 126 -0.1454 1.00000 127 0.1298 1.00000 128 0.1298 1.00000 129 0.1417 1.00000 130 0.1417 1.00000 131 0.2424 1.00000 132 0.2949 1.00000 133 0.2949 1.00000 134 0.3202 1.00000 135 0.4336 1.00000 136 0.4336 1.00000 137 0.4985 1.00000 138 0.6430 1.00000 139 0.6430 1.00000 140 0.6575 1.00000 141 0.6575 1.00000 142 0.7778 1.00000 143 0.8019 1.00000 144 0.8019 1.00000 145 0.8591 1.00000 146 0.8687 1.00000 147 0.8687 1.00000 148 0.9471 1.00000 149 1.0387 1.00000 150 1.0516 1.00000 151 1.0805 1.00000 152 1.1024 1.00000 153 1.2157 1.00000 154 1.2246 1.00000 155 1.3600 1.00000 156 1.3600 1.00000 157 1.5631 1.00000 158 1.6198 1.00000 159 1.6790 1.00000 160 1.7747 1.00000 161 1.8049 1.00000 162 1.8595 1.00000 163 1.8958 1.00000 164 1.8958 1.00000 165 1.9038 1.00000 166 2.1110 1.00000 167 2.2024 1.00000 168 2.2025 1.00000 169 2.2658 1.00000 170 2.2890 1.00000 171 2.3182 1.00000 172 2.3589 1.00000 173 2.3919 1.00000 174 2.4167 1.00000 175 2.4188 1.00000 176 2.4989 1.00000 177 2.5050 1.00000 178 2.5064 1.00000 179 2.5719 1.00000 180 2.6256 1.00000 181 2.6348 1.00000 182 2.7328 1.00000 183 2.7720 1.00000 184 2.8165 1.00000 185 2.8303 1.00000 186 3.0681 1.00000 187 5.4838 1.00001 188 5.6688 1.00146 189 5.7240 1.00441 190 5.7297 1.00489 191 5.8721 1.03056 192 5.8767 1.03145 193 5.8776 1.03162 194 5.9009 1.03490 195 5.9026 1.03503 196 5.9629 1.02269 197 5.9672 1.02000 198 6.0001 0.98793 199 6.0520 0.88724 200 6.0732 0.82699 201 6.0995 0.73786 202 6.1332 0.60597 203 6.1610 0.48923 204 6.1846 0.39026 205 6.2409 0.18186 206 6.2569 0.13410 207 6.2653 0.11180 208 6.2731 0.09242 209 6.3661 -0.02867 210 6.3720 -0.03081 211 6.3986 -0.03537 212 6.4162 -0.03488 213 6.4893 -0.02057 214 6.5438 -0.01005 215 6.5872 -0.00489 216 6.6324 -0.00203 217 6.6536 -0.00129 218 6.7600 -0.00009 219 6.8640 -0.00000 220 7.0454 -0.00000 221 7.1822 -0.00000 222 7.3976 -0.00000 223 8.3952 -0.00000 224 8.8105 -0.00000 225 8.8473 -0.00000 226 8.9837 -0.00000 227 13.3905 0.00000 228 14.0197 0.00000 229 18.0823 0.00000 230 18.7960 0.00000 231 19.2748 0.00000 232 19.9585 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -53.7413 1.00000 2 -53.7341 1.00000 3 -53.7259 1.00000 4 -53.7238 1.00000 5 -53.7215 1.00000 6 -53.7210 1.00000 7 -53.7156 1.00000 8 -53.7113 1.00000 9 -53.7095 1.00000 10 -53.7080 1.00000 11 -53.7067 1.00000 12 -53.7020 1.00000 13 -53.6970 1.00000 14 -30.2142 1.00000 15 -30.2007 1.00000 16 -30.1704 1.00000 17 -30.1704 1.00000 18 -30.1599 1.00000 19 -30.1599 1.00000 20 -30.1277 1.00000 21 -30.1005 1.00000 22 -30.1005 1.00000 23 -30.0741 1.00000 24 -30.0612 1.00000 25 -30.0612 1.00000 26 -30.0531 1.00000 27 -30.0495 1.00000 28 -30.0091 1.00000 29 -29.9495 1.00000 30 -29.9430 1.00000 31 -29.9430 1.00000 32 -29.9295 1.00000 33 -29.9295 1.00000 34 -29.9271 1.00000 35 -29.9271 1.00000 36 -29.9239 1.00000 37 -29.9229 1.00000 38 -29.9195 1.00000 39 -29.9186 1.00000 40 -29.9155 1.00000 41 -29.9155 1.00000 42 -29.9081 1.00000 43 -29.9057 1.00000 44 -29.8895 1.00000 45 -29.8569 1.00000 46 -29.8506 1.00000 47 -29.8453 1.00000 48 -29.8453 1.00000 49 -29.8426 1.00000 50 -29.8414 1.00000 51 -29.8384 1.00000 52 -29.8381 1.00000 53 -29.8381 1.00000 54 -29.8364 1.00000 55 -29.8364 1.00000 56 -29.8357 1.00000 57 -29.8357 1.00000 58 -29.8333 1.00000 59 -29.8288 1.00000 60 -29.8226 1.00000 61 -29.8200 1.00000 62 -14.2864 1.00000 63 -14.0487 1.00000 64 -13.8344 1.00000 65 -13.8224 1.00000 66 -13.7239 1.00000 67 -13.7239 1.00000 68 -13.6910 1.00000 69 -13.3730 1.00000 70 -13.3730 1.00000 71 -13.3524 1.00000 72 -13.3079 1.00000 73 -13.2558 1.00000 74 -13.2486 1.00000 75 -13.2045 1.00000 76 -13.1923 1.00000 77 -13.1263 1.00000 78 -13.1179 1.00000 79 -13.1179 1.00000 80 -13.0989 1.00000 81 -13.0457 1.00000 82 -13.0457 1.00000 83 -12.9627 1.00000 84 -12.9368 1.00000 85 -12.9368 1.00000 86 -12.9215 1.00000 87 -12.9215 1.00000 88 -12.9194 1.00000 89 -12.8713 1.00000 90 -12.8713 1.00000 91 -12.8625 1.00000 92 -12.8288 1.00000 93 -12.8288 1.00000 94 -1.4960 1.00000 95 -1.4356 1.00000 96 -1.4356 1.00000 97 -1.3836 1.00000 98 -1.2401 1.00000 99 -1.2401 1.00000 100 -1.2180 1.00000 101 -1.2180 1.00000 102 -1.0961 1.00000 103 -1.0961 1.00000 104 -1.0613 1.00000 105 -1.0336 1.00000 106 -1.0336 1.00000 107 -1.0211 1.00000 108 -0.9264 1.00000 109 -0.9264 1.00000 110 -0.8300 1.00000 111 -0.7881 1.00000 112 -0.7319 1.00000 113 -0.7319 1.00000 114 -0.6732 1.00000 115 -0.6732 1.00000 116 -0.6337 1.00000 117 -0.5847 1.00000 118 -0.5509 1.00000 119 -0.5230 1.00000 120 -0.5221 1.00000 121 -0.4319 1.00000 122 -0.4033 1.00000 123 -0.2977 1.00000 124 -0.2645 1.00000 125 -0.2645 1.00000 126 -0.2160 1.00000 127 -0.0731 1.00000 128 0.0603 1.00000 129 0.0603 1.00000 130 0.0868 1.00000 131 0.1231 1.00000 132 0.1286 1.00000 133 0.1286 1.00000 134 0.3096 1.00000 135 0.3096 1.00000 136 0.4080 1.00000 137 0.4080 1.00000 138 0.4340 1.00000 139 0.6327 1.00000 140 0.6327 1.00000 141 0.6653 1.00000 142 0.6653 1.00000 143 0.8103 1.00000 144 0.8103 1.00000 145 0.8488 1.00000 146 0.9103 1.00000 147 0.9103 1.00000 148 0.9360 1.00000 149 0.9589 1.00000 150 1.0407 1.00000 151 1.0522 1.00000 152 1.0664 1.00000 153 1.0915 1.00000 154 1.2260 1.00000 155 1.3979 1.00000 156 1.4992 1.00000 157 1.5113 1.00000 158 1.5795 1.00000 159 1.5797 1.00000 160 1.6952 1.00000 161 1.7803 1.00000 162 1.7803 1.00000 163 1.8096 1.00000 164 1.8570 1.00000 165 1.9016 1.00000 166 1.9239 1.00000 167 2.2253 1.00000 168 2.2375 1.00000 169 2.2419 1.00000 170 2.2608 1.00000 171 2.3116 1.00000 172 2.3499 1.00000 173 2.3883 1.00000 174 2.4340 1.00000 175 2.4810 1.00000 176 2.6343 1.00000 177 5.5168 1.00003 178 5.7599 1.00819 179 5.8079 1.01631 180 5.8774 1.03158 181 5.9051 1.03520 182 5.9083 1.03536 183 5.9534 1.02755 184 5.9629 1.02268 185 5.9644 1.02176 186 6.0057 0.98021 187 6.0169 0.96253 188 6.1106 0.69607 189 6.1417 0.57081 190 6.1676 0.46148 191 6.2155 0.26904 192 6.2317 0.21195 193 6.2641 0.11481 194 6.2801 0.07636 195 6.3295 -0.00282 196 6.3334 -0.00678 197 6.3616 -0.02668 198 6.3827 -0.03357 199 6.4500 -0.02948 200 6.4611 -0.02705 201 6.5347 -0.01151 202 6.5975 -0.00405 203 6.6290 -0.00218 204 6.7359 -0.00017 205 6.8916 -0.00000 206 7.0257 -0.00000 207 7.1372 -0.00000 208 7.1961 -0.00000 209 7.2407 -0.00000 210 7.3700 -0.00000 211 7.4244 -0.00000 212 7.7828 -0.00000 213 7.9514 -0.00000 214 8.0275 -0.00000 215 8.2272 -0.00000 216 8.5271 -0.00000 217 8.5718 -0.00000 218 8.7509 -0.00000 219 8.7756 -0.00000 220 8.8979 -0.00000 221 8.9628 -0.00000 222 8.9894 -0.00000 223 9.0441 -0.00000 224 9.2629 -0.00000 225 13.1688 0.00000 226 13.2947 0.00000 227 13.5475 0.00000 228 13.8502 0.00000 229 14.0966 0.00000 230 19.0118 0.00000 231 19.3325 0.00000 232 19.9897 0.00000 k-point 5 : 0.0000 0.2778 0.0000 band No. band energies occupation 1 -53.7410 1.00000 2 -53.7348 1.00000 3 -53.7271 1.00000 4 -53.7254 1.00000 5 -53.7203 1.00000 6 -53.7197 1.00000 7 -53.7174 1.00000 8 -53.7156 1.00000 9 -53.7105 1.00000 10 -53.7082 1.00000 11 -53.7069 1.00000 12 -53.7039 1.00000 13 -53.7000 1.00000 14 -30.2155 1.00000 15 -30.1973 1.00000 16 -30.1714 1.00000 17 -30.1714 1.00000 18 -30.1573 1.00000 19 -30.1573 1.00000 20 -30.1366 1.00000 21 -30.1076 1.00000 22 -30.1076 1.00000 23 -30.0667 1.00000 24 -30.0566 1.00000 25 -30.0566 1.00000 26 -30.0533 1.00000 27 -30.0490 1.00000 28 -30.0174 1.00000 29 -29.9442 1.00000 30 -29.9442 1.00000 31 -29.9393 1.00000 32 -29.9324 1.00000 33 -29.9324 1.00000 34 -29.9245 1.00000 35 -29.9236 1.00000 36 -29.9236 1.00000 37 -29.9236 1.00000 38 -29.9189 1.00000 39 -29.9176 1.00000 40 -29.9143 1.00000 41 -29.9143 1.00000 42 -29.9087 1.00000 43 -29.9054 1.00000 44 -29.8945 1.00000 45 -29.8541 1.00000 46 -29.8522 1.00000 47 -29.8453 1.00000 48 -29.8453 1.00000 49 -29.8437 1.00000 50 -29.8414 1.00000 51 -29.8394 1.00000 52 -29.8394 1.00000 53 -29.8391 1.00000 54 -29.8362 1.00000 55 -29.8362 1.00000 56 -29.8341 1.00000 57 -29.8341 1.00000 58 -29.8322 1.00000 59 -29.8262 1.00000 60 -29.8232 1.00000 61 -29.8197 1.00000 62 -14.3199 1.00000 63 -14.0126 1.00000 64 -13.8393 1.00000 65 -13.8259 1.00000 66 -13.7695 1.00000 67 -13.7695 1.00000 68 -13.7390 1.00000 69 -13.3704 1.00000 70 -13.3154 1.00000 71 -13.3154 1.00000 72 -13.2724 1.00000 73 -13.2422 1.00000 74 -13.2363 1.00000 75 -13.2063 1.00000 76 -13.1891 1.00000 77 -13.1507 1.00000 78 -13.1392 1.00000 79 -13.1392 1.00000 80 -13.0670 1.00000 81 -13.0468 1.00000 82 -13.0468 1.00000 83 -12.9455 1.00000 84 -12.9455 1.00000 85 -12.9437 1.00000 86 -12.9289 1.00000 87 -12.9266 1.00000 88 -12.9266 1.00000 89 -12.8622 1.00000 90 -12.8596 1.00000 91 -12.8596 1.00000 92 -12.8117 1.00000 93 -12.8117 1.00000 94 -1.5099 1.00000 95 -1.4451 1.00000 96 -1.4451 1.00000 97 -1.3852 1.00000 98 -1.2430 1.00000 99 -1.2430 1.00000 100 -1.2130 1.00000 101 -1.2130 1.00000 102 -1.0666 1.00000 103 -1.0666 1.00000 104 -1.0423 1.00000 105 -1.0423 1.00000 106 -0.9572 1.00000 107 -0.9312 1.00000 108 -0.8505 1.00000 109 -0.8505 1.00000 110 -0.8426 1.00000 111 -0.7816 1.00000 112 -0.7466 1.00000 113 -0.7466 1.00000 114 -0.6677 1.00000 115 -0.6677 1.00000 116 -0.6394 1.00000 117 -0.5752 1.00000 118 -0.5556 1.00000 119 -0.5459 1.00000 120 -0.5211 1.00000 121 -0.4350 1.00000 122 -0.4296 1.00000 123 -0.4028 1.00000 124 -0.3504 1.00000 125 -0.3504 1.00000 126 -0.2189 1.00000 127 -0.1398 1.00000 128 -0.1159 1.00000 129 -0.1159 1.00000 130 0.0062 1.00000 131 0.0629 1.00000 132 0.1289 1.00000 133 0.1289 1.00000 134 0.3017 1.00000 135 0.3017 1.00000 136 0.3730 1.00000 137 0.4903 1.00000 138 0.4903 1.00000 139 0.6190 1.00000 140 0.6190 1.00000 141 0.6987 1.00000 142 0.6987 1.00000 143 0.8288 1.00000 144 0.8288 1.00000 145 0.9187 1.00000 146 0.9321 1.00000 147 0.9601 1.00000 148 0.9601 1.00000 149 0.9671 1.00000 150 1.0282 1.00000 151 1.0574 1.00000 152 1.0931 1.00000 153 1.1023 1.00000 154 1.2180 1.00000 155 1.4108 1.00000 156 1.4353 1.00000 157 1.5513 1.00000 158 1.6585 1.00000 159 1.6585 1.00000 160 1.7242 1.00000 161 1.7782 1.00000 162 1.7782 1.00000 163 1.8371 1.00000 164 1.8480 1.00000 165 1.9377 1.00000 166 2.0048 1.00000 167 2.2100 1.00000 168 2.2189 1.00000 169 2.2189 1.00000 170 2.2317 1.00000 171 2.2793 1.00000 172 2.3204 1.00000 173 2.3206 1.00000 174 2.3341 1.00000 175 2.3346 1.00000 176 2.3520 1.00000 177 2.3642 1.00000 178 2.3826 1.00000 179 2.3988 1.00000 180 2.4605 1.00000 181 2.5774 1.00000 182 2.5793 1.00000 183 2.7677 1.00000 184 2.7880 1.00000 185 2.9282 1.00000 186 3.0289 1.00000 187 3.0974 1.00000 188 5.2774 1.00000 189 5.3462 1.00000 190 5.6363 1.00070 191 5.6605 1.00121 192 5.8572 1.02737 193 5.9274 1.03465 194 5.9466 1.03025 195 5.9493 1.02924 196 5.9566 1.02607 197 5.9632 1.02251 198 5.9898 1.00028 199 6.0140 0.96749 200 6.1079 0.70669 201 6.1090 0.70247 202 6.1860 0.38471 203 6.2377 0.19219 204 6.2811 0.07413 205 6.2932 0.04970 206 6.2948 0.04667 207 6.3021 0.03395 208 6.3547 -0.02309 209 6.3696 -0.03000 210 6.4021 -0.03545 211 6.4165 -0.03486 212 6.4678 -0.02552 213 6.5170 -0.01471 214 6.5498 -0.00917 215 6.5791 -0.00564 216 6.6392 -0.00176 217 6.7439 -0.00014 218 6.9015 -0.00000 219 6.9944 -0.00000 220 7.1967 -0.00000 221 7.6646 -0.00000 222 7.8036 -0.00000 223 8.1406 -0.00000 224 8.4187 -0.00000 225 8.6533 -0.00000 226 8.9761 -0.00000 227 9.6555 -0.00000 228 13.2537 0.00000 229 14.2308 0.00000 230 18.3053 0.00000 231 19.5032 0.00000 232 19.7061 0.00000 k-point 6 : 0.0000 0.2222 0.0000 band No. band energies occupation 1 -53.7432 1.00000 2 -53.7320 1.00000 3 -53.7280 1.00000 4 -53.7267 1.00000 5 -53.7217 1.00000 6 -53.7190 1.00000 7 -53.7165 1.00000 8 -53.7157 1.00000 9 -53.7097 1.00000 10 -53.7073 1.00000 11 -53.7048 1.00000 12 -53.7010 1.00000 13 -53.6968 1.00000 14 -30.2167 1.00000 15 -30.1936 1.00000 16 -30.1723 1.00000 17 -30.1723 1.00000 18 -30.1544 1.00000 19 -30.1544 1.00000 20 -30.1451 1.00000 21 -30.1145 1.00000 22 -30.1145 1.00000 23 -30.0603 1.00000 24 -30.0531 1.00000 25 -30.0527 1.00000 26 -30.0527 1.00000 27 -30.0486 1.00000 28 -30.0249 1.00000 29 -29.9450 1.00000 30 -29.9450 1.00000 31 -29.9352 1.00000 32 -29.9352 1.00000 33 -29.9296 1.00000 34 -29.9251 1.00000 35 -29.9244 1.00000 36 -29.9202 1.00000 37 -29.9202 1.00000 38 -29.9181 1.00000 39 -29.9166 1.00000 40 -29.9134 1.00000 41 -29.9134 1.00000 42 -29.9094 1.00000 43 -29.9053 1.00000 44 -29.8990 1.00000 45 -29.8581 1.00000 46 -29.8482 1.00000 47 -29.8450 1.00000 48 -29.8450 1.00000 49 -29.8445 1.00000 50 -29.8417 1.00000 51 -29.8407 1.00000 52 -29.8407 1.00000 53 -29.8396 1.00000 54 -29.8370 1.00000 55 -29.8370 1.00000 56 -29.8319 1.00000 57 -29.8319 1.00000 58 -29.8312 1.00000 59 -29.8239 1.00000 60 -29.8239 1.00000 61 -29.8195 1.00000 62 -14.3488 1.00000 63 -13.9794 1.00000 64 -13.8441 1.00000 65 -13.8316 1.00000 66 -13.8082 1.00000 67 -13.8082 1.00000 68 -13.7795 1.00000 69 -13.3866 1.00000 70 -13.2858 1.00000 71 -13.2621 1.00000 72 -13.2621 1.00000 73 -13.2260 1.00000 74 -13.2079 1.00000 75 -13.2003 1.00000 76 -13.1717 1.00000 77 -13.1653 1.00000 78 -13.1592 1.00000 79 -13.1592 1.00000 80 -13.0514 1.00000 81 -13.0514 1.00000 82 -13.0356 1.00000 83 -12.9518 1.00000 84 -12.9518 1.00000 85 -12.9370 1.00000 86 -12.9309 1.00000 87 -12.9309 1.00000 88 -12.9300 1.00000 89 -12.8676 1.00000 90 -12.8470 1.00000 91 -12.8470 1.00000 92 -12.7989 1.00000 93 -12.7989 1.00000 94 -1.5022 1.00000 95 -1.4335 1.00000 96 -1.4335 1.00000 97 -1.3643 1.00000 98 -1.2457 1.00000 99 -1.2457 1.00000 100 -1.2075 1.00000 101 -1.2075 1.00000 102 -1.0531 1.00000 103 -1.0531 1.00000 104 -1.0515 1.00000 105 -1.0515 1.00000 106 -0.8696 1.00000 107 -0.8546 1.00000 108 -0.8448 1.00000 109 -0.7759 1.00000 110 -0.7675 1.00000 111 -0.7675 1.00000 112 -0.7610 1.00000 113 -0.7610 1.00000 114 -0.6635 1.00000 115 -0.6635 1.00000 116 -0.6441 1.00000 117 -0.5706 1.00000 118 -0.5658 1.00000 119 -0.5598 1.00000 120 -0.5229 1.00000 121 -0.5205 1.00000 122 -0.4606 1.00000 123 -0.4324 1.00000 124 -0.4243 1.00000 125 -0.4243 1.00000 126 -0.3548 1.00000 127 -0.2993 1.00000 128 -0.2993 1.00000 129 -0.2210 1.00000 130 0.0469 1.00000 131 0.0918 1.00000 132 0.1302 1.00000 133 0.1302 1.00000 134 0.3161 1.00000 135 0.3299 1.00000 136 0.3299 1.00000 137 0.5201 1.00000 138 0.5201 1.00000 139 0.6017 1.00000 140 0.6017 1.00000 141 0.7759 1.00000 142 0.7759 1.00000 143 0.8578 1.00000 144 0.8578 1.00000 145 0.8830 1.00000 146 0.9363 1.00000 147 0.9866 1.00000 148 1.0152 1.00000 149 1.0152 1.00000 150 1.0679 1.00000 151 1.0737 1.00000 152 1.1122 1.00000 153 1.1172 1.00000 154 1.2029 1.00000 155 1.3190 1.00000 156 1.3733 1.00000 157 1.5351 1.00000 158 1.5351 1.00000 159 1.6727 1.00000 160 1.7641 1.00000 161 1.8452 1.00000 162 1.8580 1.00000 163 1.9501 1.00000 164 1.9501 1.00000 165 1.9579 1.00000 166 2.1144 1.00000 167 2.1220 1.00000 168 2.1812 1.00000 169 2.1943 1.00000 170 2.1943 1.00000 171 2.2301 1.00000 172 2.2301 1.00000 173 2.2759 1.00000 174 2.3150 1.00000 175 2.3278 1.00000 176 2.3279 1.00000 177 2.3412 1.00000 178 2.3861 1.00000 179 2.4073 1.00000 180 2.4812 1.00000 181 2.4865 1.00000 182 2.4865 1.00000 183 2.7470 1.00000 184 2.8622 1.00000 185 2.8652 1.00000 186 3.0059 1.00000 187 3.0059 1.00000 188 3.1678 1.00000 189 3.1678 1.00000 190 5.1948 1.00000 191 5.3097 1.00000 192 5.4923 1.00001 193 5.6292 1.00059 194 5.9113 1.03544 195 5.9653 1.02122 196 5.9653 1.02122 197 5.9744 1.01473 198 5.9744 1.01473 199 5.9788 1.01108 200 6.0404 0.91564 201 6.0404 0.91563 202 6.1179 0.66781 203 6.1179 0.66781 204 6.2132 0.27763 205 6.2176 0.26137 206 6.2635 0.11628 207 6.2840 0.06793 208 6.3169 0.01196 209 6.3289 -0.00220 210 6.3475 -0.01845 211 6.3477 -0.01863 212 6.4005 -0.03543 213 6.4156 -0.03493 214 6.4421 -0.03109 215 6.4462 -0.03027 216 6.4768 -0.02344 217 6.5112 -0.01587 218 6.5203 -0.01408 219 6.5677 -0.00687 220 6.5954 -0.00421 221 6.6699 -0.00089 222 6.8190 -0.00002 223 6.9040 -0.00000 224 7.1141 -0.00000 225 8.5782 -0.00000 226 8.9196 -0.00000 227 12.2591 0.00000 228 13.8734 0.00000 229 14.3419 0.00000 230 18.6251 0.00000 231 19.3082 0.00000 232 19.7511 0.00000 k-point 7 : 0.0000 0.1667 0.0000 band No. band energies occupation 1 -53.7442 1.00000 2 -53.7323 1.00000 3 -53.7289 1.00000 4 -53.7276 1.00000 5 -53.7233 1.00000 6 -53.7182 1.00000 7 -53.7178 1.00000 8 -53.7161 1.00000 9 -53.7134 1.00000 10 -53.7109 1.00000 11 -53.7102 1.00000 12 -53.7031 1.00000 13 -53.7018 1.00000 14 -53.6936 1.00000 15 -30.2175 1.00000 16 -30.1895 1.00000 17 -30.1730 1.00000 18 -30.1730 1.00000 19 -30.1531 1.00000 20 -30.1510 1.00000 21 -30.1510 1.00000 22 -30.1211 1.00000 23 -30.1211 1.00000 24 -30.0551 1.00000 25 -30.0523 1.00000 26 -30.0497 1.00000 27 -30.0497 1.00000 28 -30.0483 1.00000 29 -30.0315 1.00000 30 -29.9453 1.00000 31 -29.9453 1.00000 32 -29.9378 1.00000 33 -29.9378 1.00000 34 -29.9255 1.00000 35 -29.9250 1.00000 36 -29.9207 1.00000 37 -29.9172 1.00000 38 -29.9172 1.00000 39 -29.9171 1.00000 40 -29.9156 1.00000 41 -29.9128 1.00000 42 -29.9128 1.00000 43 -29.9101 1.00000 44 -29.9051 1.00000 45 -29.9030 1.00000 46 -29.8625 1.00000 47 -29.8449 1.00000 48 -29.8449 1.00000 49 -29.8444 1.00000 50 -29.8444 1.00000 51 -29.8422 1.00000 52 -29.8420 1.00000 53 -29.8420 1.00000 54 -29.8400 1.00000 55 -29.8379 1.00000 56 -29.8379 1.00000 57 -29.8302 1.00000 58 -29.8300 1.00000 59 -29.8300 1.00000 60 -29.8247 1.00000 61 -29.8219 1.00000 62 -29.8194 1.00000 63 -14.3722 1.00000 64 -13.9495 1.00000 65 -13.8483 1.00000 66 -13.8396 1.00000 67 -13.8393 1.00000 68 -13.8393 1.00000 69 -13.8118 1.00000 70 -13.4002 1.00000 71 -13.2962 1.00000 72 -13.2172 1.00000 73 -13.2144 1.00000 74 -13.2144 1.00000 75 -13.2092 1.00000 76 -13.1957 1.00000 77 -13.1885 1.00000 78 -13.1764 1.00000 79 -13.1764 1.00000 80 -13.1089 1.00000 81 -13.0595 1.00000 82 -13.0595 1.00000 83 -13.0059 1.00000 84 -12.9563 1.00000 85 -12.9563 1.00000 86 -12.9434 1.00000 87 -12.9342 1.00000 88 -12.9342 1.00000 89 -12.9223 1.00000 90 -12.8797 1.00000 91 -12.8338 1.00000 92 -12.8338 1.00000 93 -12.7912 1.00000 94 -12.7912 1.00000 95 -1.4720 1.00000 96 -1.4009 1.00000 97 -1.4009 1.00000 98 -1.3198 1.00000 99 -1.2479 1.00000 100 -1.2479 1.00000 101 -1.2021 1.00000 102 -1.2021 1.00000 103 -1.0603 1.00000 104 -1.0603 1.00000 105 -1.0464 1.00000 106 -1.0464 1.00000 107 -0.9296 1.00000 108 -0.8048 1.00000 109 -0.8048 1.00000 110 -0.7713 1.00000 111 -0.7677 1.00000 112 -0.7582 1.00000 113 -0.6738 1.00000 114 -0.6738 1.00000 115 -0.6603 1.00000 116 -0.6603 1.00000 117 -0.6478 1.00000 118 -0.6139 1.00000 119 -0.5954 1.00000 120 -0.5632 1.00000 121 -0.5566 1.00000 122 -0.5551 1.00000 123 -0.5214 1.00000 124 -0.4854 1.00000 125 -0.4854 1.00000 126 -0.4803 1.00000 127 -0.4509 1.00000 128 -0.4509 1.00000 129 -0.4418 1.00000 130 -0.2224 1.00000 131 0.0541 1.00000 132 0.1317 1.00000 133 0.1317 1.00000 134 0.1834 1.00000 135 0.2636 1.00000 136 0.3685 1.00000 137 0.3685 1.00000 138 0.5166 1.00000 139 0.5166 1.00000 140 0.5804 1.00000 141 0.5804 1.00000 142 0.7904 1.00000 143 0.8730 1.00000 144 0.8730 1.00000 145 0.8982 1.00000 146 0.8982 1.00000 147 0.9494 1.00000 148 1.0510 1.00000 149 1.0712 1.00000 150 1.0712 1.00000 151 1.0842 1.00000 152 1.1026 1.00000 153 1.1206 1.00000 154 1.1377 1.00000 155 1.1840 1.00000 156 1.2363 1.00000 157 1.3148 1.00000 158 1.4141 1.00000 159 1.4141 1.00000 160 1.7627 1.00000 161 1.8138 1.00000 162 1.8471 1.00000 163 1.8732 1.00000 164 1.9873 1.00000 165 2.0145 1.00000 166 2.0903 1.00000 167 2.0985 1.00000 168 2.1488 1.00000 169 2.1558 1.00000 170 2.1642 1.00000 171 2.1973 1.00000 172 2.2161 1.00000 173 2.2350 1.00000 174 2.2611 1.00000 175 2.3482 1.00000 176 2.5136 1.00000 177 2.9203 1.00000 178 5.1609 1.00000 179 5.3548 1.00000 180 5.5948 1.00025 181 5.9665 1.02043 182 5.9869 1.00339 183 6.0192 0.95850 184 6.0376 0.92203 185 6.0631 0.85706 186 6.1108 0.69526 187 6.1190 0.66336 188 6.1415 0.57154 189 6.1682 0.45883 190 6.2086 0.29518 191 6.2633 0.11685 192 6.2858 0.06428 193 6.3197 0.00833 194 6.3420 -0.01433 195 6.3821 -0.03344 196 6.4265 -0.03371 197 6.4459 -0.03033 198 6.4952 -0.01926 199 6.5538 -0.00861 200 6.5956 -0.00419 201 6.6734 -0.00082 202 6.7157 -0.00029 203 6.7522 -0.00011 204 6.8649 -0.00000 205 7.0581 -0.00000 206 7.2922 -0.00000 207 7.3955 -0.00000 208 7.4934 -0.00000 209 7.5488 -0.00000 210 7.6852 -0.00000 211 7.7314 -0.00000 212 7.8888 -0.00000 213 7.9447 -0.00000 214 8.0244 -0.00000 215 8.1347 -0.00000 216 8.1731 -0.00000 217 8.3228 -0.00000 218 8.3935 -0.00000 219 8.4754 -0.00000 220 8.4605 -0.00000 221 8.5433 -0.00000 222 8.6380 -0.00000 223 9.1364 -0.00000 224 9.7287 -0.00000 225 12.9292 0.00000 226 13.2987 0.00000 227 13.8538 0.00000 228 14.1027 0.00000 229 14.4412 0.00000 230 14.9339 0.00000 231 19.3620 0.00000 232 20.1393 0.00000 k-point 8 : 0.0000 0.1111 0.0000 band No. band energies occupation 1 -53.7440 1.00000 2 -53.7311 1.00000 3 -53.7289 1.00000 4 -53.7263 1.00000 5 -53.7219 1.00000 6 -53.7168 1.00000 7 -53.7140 1.00000 8 -53.7129 1.00000 9 -53.7112 1.00000 10 -53.7089 1.00000 11 -53.7064 1.00000 12 -53.7017 1.00000 13 -53.6979 1.00000 14 -30.2182 1.00000 15 -30.1848 1.00000 16 -30.1735 1.00000 17 -30.1735 1.00000 18 -30.1606 1.00000 19 -30.1473 1.00000 20 -30.1473 1.00000 21 -30.1273 1.00000 22 -30.1273 1.00000 23 -30.0511 1.00000 24 -30.0509 1.00000 25 -30.0481 1.00000 26 -30.0475 1.00000 27 -30.0475 1.00000 28 -30.0372 1.00000 29 -29.9451 1.00000 30 -29.9451 1.00000 31 -29.9400 1.00000 32 -29.9400 1.00000 33 -29.9258 1.00000 34 -29.9255 1.00000 35 -29.9158 1.00000 36 -29.9148 1.00000 37 -29.9148 1.00000 38 -29.9146 1.00000 39 -29.9129 1.00000 40 -29.9124 1.00000 41 -29.9124 1.00000 42 -29.9109 1.00000 43 -29.9065 1.00000 44 -29.9051 1.00000 45 -29.8669 1.00000 46 -29.8449 1.00000 47 -29.8435 1.00000 48 -29.8435 1.00000 49 -29.8431 1.00000 50 -29.8431 1.00000 51 -29.8429 1.00000 52 -29.8425 1.00000 53 -29.8403 1.00000 54 -29.8390 1.00000 55 -29.8390 1.00000 56 -29.8292 1.00000 57 -29.8285 1.00000 58 -29.8285 1.00000 59 -29.8255 1.00000 60 -29.8204 1.00000 61 -29.8193 1.00000 62 -14.3894 1.00000 63 -13.9230 1.00000 64 -13.8619 1.00000 65 -13.8619 1.00000 66 -13.8516 1.00000 67 -13.8503 1.00000 68 -13.8354 1.00000 69 -13.4105 1.00000 70 -13.3036 1.00000 71 -13.2102 1.00000 72 -13.2102 1.00000 73 -13.2009 1.00000 74 -13.1959 1.00000 75 -13.1895 1.00000 76 -13.1895 1.00000 77 -13.1732 1.00000 78 -13.1732 1.00000 79 -13.0717 1.00000 80 -13.0717 1.00000 81 -13.0536 1.00000 82 -12.9790 1.00000 83 -12.9592 1.00000 84 -12.9592 1.00000 85 -12.9480 1.00000 86 -12.9366 1.00000 87 -12.9366 1.00000 88 -12.9212 1.00000 89 -12.8991 1.00000 90 -12.8207 1.00000 91 -12.8207 1.00000 92 -12.7887 1.00000 93 -12.7887 1.00000 94 -1.4193 1.00000 95 -1.3496 1.00000 96 -1.3496 1.00000 97 -1.2511 1.00000 98 -1.2496 1.00000 99 -1.2496 1.00000 100 -1.1990 1.00000 101 -1.1990 1.00000 102 -1.0662 1.00000 103 -1.0662 1.00000 104 -1.0429 1.00000 105 -1.0429 1.00000 106 -1.0279 1.00000 107 -0.8728 1.00000 108 -0.8728 1.00000 109 -0.7678 1.00000 110 -0.7377 1.00000 111 -0.7063 1.00000 112 -0.6727 1.00000 113 -0.6582 1.00000 114 -0.6582 1.00000 115 -0.6558 1.00000 116 -0.6505 1.00000 117 -0.6191 1.00000 118 -0.6004 1.00000 119 -0.6004 1.00000 120 -0.5657 1.00000 121 -0.5480 1.00000 122 -0.5459 1.00000 123 -0.5459 1.00000 124 -0.5334 1.00000 125 -0.5334 1.00000 126 -0.5239 1.00000 127 -0.4942 1.00000 128 -0.4590 1.00000 129 -0.2232 1.00000 130 0.0736 1.00000 131 0.1329 1.00000 132 0.1329 1.00000 133 0.2157 1.00000 134 0.2802 1.00000 135 0.4104 1.00000 136 0.4104 1.00000 137 0.5027 1.00000 138 0.5027 1.00000 139 0.5550 1.00000 140 0.5550 1.00000 141 0.6914 1.00000 142 0.9514 1.00000 143 0.9514 1.00000 144 0.9619 1.00000 145 0.9619 1.00000 146 0.9721 1.00000 147 1.1067 1.00000 148 1.1081 1.00000 149 1.1201 1.00000 150 1.1216 1.00000 151 1.1216 1.00000 152 1.1270 1.00000 153 1.1531 1.00000 154 1.1633 1.00000 155 1.1655 1.00000 156 1.2611 1.00000 157 1.2991 1.00000 158 1.2991 1.00000 159 1.8096 1.00000 160 1.8591 1.00000 161 1.8723 1.00000 162 1.8834 1.00000 163 1.9180 1.00000 164 2.0086 1.00000 165 2.0759 1.00000 166 2.0773 1.00000 167 2.1160 1.00000 168 2.1208 1.00000 169 2.1366 1.00000 170 2.1846 1.00000 171 2.2450 1.00000 172 2.2703 1.00000 173 2.2935 1.00000 174 2.3088 1.00000 175 2.3485 1.00000 176 2.3823 1.00000 177 2.6668 1.00000 178 2.9894 1.00000 179 5.3140 1.00000 180 5.6598 1.00119 181 5.8520 1.02620 182 5.9472 1.03004 183 6.0314 0.93517 184 6.0380 0.92113 185 6.0781 0.81153 186 6.0926 0.76254 187 6.1075 0.70814 188 6.1178 0.66834 189 6.1380 0.58610 190 6.1643 0.47547 191 6.2257 0.23260 192 6.3096 0.02219 193 6.3211 0.00668 194 6.3287 -0.00197 195 6.3491 -0.01958 196 6.3881 -0.03446 197 6.4481 -0.02988 198 6.4793 -0.02286 199 6.5394 -0.01074 200 6.6116 -0.00309 201 6.6594 -0.00113 202 6.7339 -0.00018 203 6.7864 -0.00004 204 6.9411 -0.00000 205 6.9859 -0.00000 206 7.1282 -0.00000 207 7.1874 -0.00000 208 7.3730 -0.00000 209 7.5368 -0.00000 210 7.6168 -0.00000 211 7.6718 -0.00000 212 7.7129 -0.00000 213 7.8391 -0.00000 214 7.9246 -0.00000 215 7.9979 -0.00000 216 8.1254 -0.00000 217 8.1480 -0.00000 218 8.2116 -0.00000 219 8.5399 -0.00000 220 8.8416 -0.00000 221 9.0199 -0.00000 222 9.1194 -0.00000 223 9.3030 -0.00000 224 12.9548 0.00000 225 13.8681 0.00000 226 14.4200 0.00000 227 14.4572 0.00000 228 14.6933 0.00000 229 15.0468 0.00000 230 18.5606 0.00000 231 19.2970 0.00000 232 19.8135 0.00000 k-point 9 : 0.0000 0.0556 0.0000 band No. band energies occupation 1 -53.7437 1.00000 2 -53.7290 1.00000 3 -53.7281 1.00000 4 -53.7240 1.00000 5 -53.7198 1.00000 6 -53.7168 1.00000 7 -53.7145 1.00000 8 -53.7122 1.00000 9 -53.7100 1.00000 10 -53.7052 1.00000 11 -53.7022 1.00000 12 -53.6957 1.00000 13 -30.2186 1.00000 14 -30.1796 1.00000 15 -30.1738 1.00000 16 -30.1738 1.00000 17 -30.1675 1.00000 18 -30.1430 1.00000 19 -30.1430 1.00000 20 -30.1331 1.00000 21 -30.1331 1.00000 22 -30.0488 1.00000 23 -30.0487 1.00000 24 -30.0480 1.00000 25 -30.0462 1.00000 26 -30.0462 1.00000 27 -30.0420 1.00000 28 -29.9445 1.00000 29 -29.9445 1.00000 30 -29.9420 1.00000 31 -29.9420 1.00000 32 -29.9260 1.00000 33 -29.9259 1.00000 34 -29.9141 1.00000 35 -29.9136 1.00000 36 -29.9132 1.00000 37 -29.9132 1.00000 38 -29.9121 1.00000 39 -29.9121 1.00000 40 -29.9118 1.00000 41 -29.9095 1.00000 42 -29.9072 1.00000 43 -29.9050 1.00000 44 -29.8706 1.00000 45 -29.8446 1.00000 46 -29.8439 1.00000 47 -29.8439 1.00000 48 -29.8435 1.00000 49 -29.8425 1.00000 50 -29.8425 1.00000 51 -29.8410 1.00000 52 -29.8405 1.00000 53 -29.8402 1.00000 54 -29.8402 1.00000 55 -29.8282 1.00000 56 -29.8276 1.00000 57 -29.8276 1.00000 58 -29.8264 1.00000 59 -29.8195 1.00000 60 -29.8192 1.00000 61 -14.4000 1.00000 62 -13.9000 1.00000 63 -13.8757 1.00000 64 -13.8757 1.00000 65 -13.8638 1.00000 66 -13.8537 1.00000 67 -13.8496 1.00000 68 -13.4169 1.00000 69 -13.3081 1.00000 70 -13.2108 1.00000 71 -13.2084 1.00000 72 -13.2046 1.00000 73 -13.1977 1.00000 74 -13.1977 1.00000 75 -13.1975 1.00000 76 -13.1386 1.00000 77 -13.1386 1.00000 78 -13.0884 1.00000 79 -13.0884 1.00000 80 -13.0041 1.00000 81 -12.9609 1.00000 82 -12.9609 1.00000 83 -12.9562 1.00000 84 -12.9508 1.00000 85 -12.9380 1.00000 86 -12.9380 1.00000 87 -12.9266 1.00000 88 -12.9264 1.00000 89 -12.8084 1.00000 90 -12.8084 1.00000 91 -12.7913 1.00000 92 -12.7913 1.00000 93 -1.3449 1.00000 94 -1.2868 1.00000 95 -1.2868 1.00000 96 -1.2506 1.00000 97 -1.2506 1.00000 98 -1.2041 1.00000 99 -1.2041 1.00000 100 -1.1579 1.00000 101 -1.1420 1.00000 102 -1.0625 1.00000 103 -1.0625 1.00000 104 -1.0412 1.00000 105 -1.0412 1.00000 106 -0.9615 1.00000 107 -0.9615 1.00000 108 -0.9002 1.00000 109 -0.7658 1.00000 110 -0.6665 1.00000 111 -0.6644 1.00000 112 -0.6569 1.00000 113 -0.6569 1.00000 114 -0.6521 1.00000 115 -0.6402 1.00000 116 -0.6035 1.00000 117 -0.5836 1.00000 118 -0.5836 1.00000 119 -0.5675 1.00000 120 -0.5675 1.00000 121 -0.5672 1.00000 122 -0.5510 1.00000 123 -0.5510 1.00000 124 -0.5402 1.00000 125 -0.5280 1.00000 126 -0.5026 1.00000 127 -0.4846 1.00000 128 -0.2237 1.00000 129 0.1009 1.00000 130 0.1338 1.00000 131 0.1338 1.00000 132 0.1725 1.00000 133 0.3811 1.00000 134 0.4519 1.00000 135 0.4519 1.00000 136 0.4897 1.00000 137 0.4897 1.00000 138 0.5250 1.00000 139 0.5250 1.00000 140 0.5887 1.00000 141 1.0046 1.00000 142 1.0183 1.00000 143 1.0183 1.00000 144 1.0245 1.00000 145 1.0245 1.00000 146 1.1002 1.00000 147 1.1294 1.00000 148 1.1310 1.00000 149 1.1356 1.00000 150 1.1501 1.00000 151 1.1519 1.00000 152 1.1577 1.00000 153 1.1577 1.00000 154 1.1628 1.00000 155 1.1933 1.00000 156 1.1933 1.00000 157 1.2130 1.00000 158 1.8214 1.00000 159 1.8488 1.00000 160 1.8817 1.00000 161 1.8894 1.00000 162 1.9385 1.00000 163 2.0284 1.00000 164 2.0284 1.00000 165 2.0320 1.00000 166 2.0746 1.00000 167 2.0748 1.00000 168 2.0889 1.00000 169 2.0908 1.00000 170 2.2565 1.00000 171 2.2584 1.00000 172 2.2748 1.00000 173 2.2825 1.00000 174 2.2948 1.00000 175 2.3109 1.00000 176 2.3111 1.00000 177 2.3123 1.00000 178 2.3526 1.00000 179 2.3569 1.00000 180 2.3828 1.00000 181 2.7366 1.00000 182 2.7861 1.00000 183 3.0699 1.00000 184 3.1123 1.00000 185 3.1432 1.00000 186 4.7775 1.00000 187 5.1381 1.00000 188 5.6153 1.00042 189 5.8717 1.03048 190 6.0572 0.87366 191 6.0733 0.82666 192 6.0954 0.75266 193 6.1096 0.70008 194 6.1191 0.66311 195 6.1452 0.55604 196 6.1767 0.42323 197 6.2266 0.22938 198 6.2609 0.12316 199 6.3012 0.03541 200 6.3159 0.01336 201 6.3301 -0.00345 202 6.3906 -0.03477 203 6.4183 -0.03469 204 6.4299 -0.03322 205 6.5048 -0.01718 206 6.5331 -0.01177 207 6.5506 -0.00905 208 6.7365 -0.00017 209 6.8671 -0.00000 210 6.9349 -0.00000 211 7.0267 -0.00000 212 7.1110 -0.00000 213 7.1711 -0.00000 214 7.4049 -0.00000 215 7.6188 -0.00000 216 7.6713 -0.00000 217 7.8354 -0.00000 218 7.9671 -0.00000 219 8.0341 -0.00000 220 8.1071 -0.00000 221 8.2249 -0.00000 222 8.4953 -0.00000 223 9.2513 -0.00000 224 12.8371 0.00000 225 13.2871 0.00000 226 14.1043 0.00000 227 14.4476 0.00000 228 14.6439 0.00000 229 18.2343 0.00000 230 18.8316 0.00000 231 19.2771 0.00000 232 19.7974 0.00000 k-point 10 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -53.7441 1.00000 2 -53.7296 1.00000 3 -53.7296 1.00000 4 -53.7289 1.00000 5 -53.7233 1.00000 6 -53.7180 1.00000 7 -53.7168 1.00000 8 -53.7143 1.00000 9 -53.7143 1.00000 10 -53.7111 1.00000 11 -53.7075 1.00000 12 -53.7028 1.00000 13 -53.7028 1.00000 14 -53.6966 1.00000 15 -30.2187 1.00000 16 -30.1739 1.00000 17 -30.1739 1.00000 18 -30.1739 1.00000 19 -30.1739 1.00000 20 -30.1383 1.00000 21 -30.1383 1.00000 22 -30.1383 1.00000 23 -30.1383 1.00000 24 -30.0479 1.00000 25 -30.0479 1.00000 26 -30.0458 1.00000 27 -30.0458 1.00000 28 -30.0458 1.00000 29 -30.0458 1.00000 30 -29.9435 1.00000 31 -29.9435 1.00000 32 -29.9435 1.00000 33 -29.9435 1.00000 34 -29.9260 1.00000 35 -29.9260 1.00000 36 -29.9127 1.00000 37 -29.9127 1.00000 38 -29.9127 1.00000 39 -29.9127 1.00000 40 -29.9121 1.00000 41 -29.9121 1.00000 42 -29.9121 1.00000 43 -29.9121 1.00000 44 -29.9050 1.00000 45 -29.9050 1.00000 46 -29.8721 1.00000 47 -29.8441 1.00000 48 -29.8441 1.00000 49 -29.8441 1.00000 50 -29.8441 1.00000 51 -29.8413 1.00000 52 -29.8413 1.00000 53 -29.8413 1.00000 54 -29.8413 1.00000 55 -29.8405 1.00000 56 -29.8405 1.00000 57 -29.8273 1.00000 58 -29.8273 1.00000 59 -29.8273 1.00000 60 -29.8273 1.00000 61 -29.8192 1.00000 62 -29.8192 1.00000 63 -14.4036 1.00000 64 -13.8803 1.00000 65 -13.8803 1.00000 66 -13.8803 1.00000 67 -13.8803 1.00000 68 -13.8544 1.00000 69 -13.8544 1.00000 70 -13.4191 1.00000 71 -13.3095 1.00000 72 -13.2109 1.00000 73 -13.2109 1.00000 74 -13.2005 1.00000 75 -13.2005 1.00000 76 -13.2005 1.00000 77 -13.2005 1.00000 78 -13.1105 1.00000 79 -13.1105 1.00000 80 -13.1105 1.00000 81 -13.1105 1.00000 82 -12.9614 1.00000 83 -12.9614 1.00000 84 -12.9614 1.00000 85 -12.9614 1.00000 86 -12.9517 1.00000 87 -12.9385 1.00000 88 -12.9385 1.00000 89 -12.9385 1.00000 90 -12.9385 1.00000 91 -12.7983 1.00000 92 -12.7983 1.00000 93 -12.7983 1.00000 94 -12.7983 1.00000 95 -1.2510 1.00000 96 -1.2510 1.00000 97 -1.2510 1.00000 98 -1.2510 1.00000 99 -1.2312 1.00000 100 -1.2312 1.00000 101 -1.2312 1.00000 102 -1.2312 1.00000 103 -1.0407 1.00000 104 -1.0407 1.00000 105 -1.0407 1.00000 106 -1.0407 1.00000 107 -1.0324 1.00000 108 -1.0324 1.00000 109 -1.0324 1.00000 110 -1.0324 1.00000 111 -0.7651 1.00000 112 -0.6565 1.00000 113 -0.6565 1.00000 114 -0.6565 1.00000 115 -0.6565 1.00000 116 -0.6526 1.00000 117 -0.6526 1.00000 118 -0.5860 1.00000 119 -0.5860 1.00000 120 -0.5860 1.00000 121 -0.5860 1.00000 122 -0.5677 1.00000 123 -0.5677 1.00000 124 -0.5335 1.00000 125 -0.5335 1.00000 126 -0.5335 1.00000 127 -0.5335 1.00000 128 -0.5053 1.00000 129 -0.5053 1.00000 130 -0.2238 1.00000 131 0.1341 1.00000 132 0.1341 1.00000 133 0.1341 1.00000 134 0.1341 1.00000 135 0.4845 1.00000 136 0.4845 1.00000 137 0.4845 1.00000 138 0.4845 1.00000 139 0.4905 1.00000 140 0.4905 1.00000 141 0.4905 1.00000 142 0.4905 1.00000 143 1.0473 1.00000 144 1.0473 1.00000 145 1.0473 1.00000 146 1.0473 1.00000 147 1.0991 1.00000 148 1.0991 1.00000 149 1.0991 1.00000 150 1.0991 1.00000 151 1.1324 1.00000 152 1.1324 1.00000 153 1.1469 1.00000 154 1.1660 1.00000 155 1.1660 1.00000 156 1.1710 1.00000 157 1.1710 1.00000 158 1.1710 1.00000 159 1.1710 1.00000 160 1.8233 1.00000 161 1.8239 1.00000 162 1.8913 1.00000 163 1.8913 1.00000 164 2.0112 1.00000 165 2.0112 1.00000 166 2.0112 1.00000 167 2.0126 1.00000 168 2.0608 1.00000 169 2.0610 1.00000 170 2.0616 1.00000 171 2.0676 1.00000 172 2.2776 1.00000 173 2.2781 1.00000 174 2.2794 1.00000 175 2.2925 1.00000 176 2.2985 1.00000 177 2.2998 1.00000 178 2.3013 1.00000 179 2.3508 1.00000 180 2.3597 1.00000 181 2.3800 1.00000 182 2.6827 1.00000 183 2.7883 1.00000 184 5.2118 1.00000 185 5.6372 1.00071 186 5.9445 1.03094 187 6.0791 0.80822 188 6.0817 0.79986 189 6.1025 0.72673 190 6.1174 0.66984 191 6.1413 0.57247 192 6.1570 0.50605 193 6.2351 0.20043 194 6.2689 0.10250 195 6.2903 0.05518 196 6.3389 -0.01182 197 6.3480 -0.01881 198 6.3697 -0.03004 199 6.4220 -0.03429 200 6.4705 -0.02490 201 6.5244 -0.01331 202 6.6392 -0.00176 203 6.6958 -0.00048 204 6.7526 -0.00011 205 6.8212 -0.00001 206 6.9083 -0.00000 207 7.0353 -0.00000 208 7.0691 -0.00000 209 7.1209 -0.00000 210 7.1456 -0.00000 211 7.3334 -0.00000 212 7.4592 -0.00000 213 7.6279 -0.00000 214 7.6963 -0.00000 215 7.7411 -0.00000 216 7.9694 -0.00000 217 8.0682 -0.00000 218 8.0930 -0.00000 219 8.4300 -0.00000 220 8.5815 -0.00000 221 8.9322 -0.00000 222 9.0410 -0.00000 223 10.3391 -0.00000 224 11.7368 0.00000 225 12.9092 0.00000 226 14.2878 0.00000 227 14.3997 0.00000 228 14.4483 0.00000 229 14.9210 0.00000 230 15.4110 0.00000 231 19.2485 0.00000 232 19.8553 0.00000 k-point 11 : 0.0556 0.0000 0.0000 band No. band energies occupation 1 -53.7433 1.00000 2 -53.7307 1.00000 3 -53.7292 1.00000 4 -53.7264 1.00000 5 -53.7243 1.00000 6 -53.7177 1.00000 7 -53.7160 1.00000 8 -53.7149 1.00000 9 -53.7128 1.00000 10 -53.7091 1.00000 11 -53.7054 1.00000 12 -53.7027 1.00000 13 -53.7008 1.00000 14 -30.2186 1.00000 15 -30.1796 1.00000 16 -30.1738 1.00000 17 -30.1738 1.00000 18 -30.1675 1.00000 19 -30.1430 1.00000 20 -30.1430 1.00000 21 -30.1331 1.00000 22 -30.1331 1.00000 23 -30.0488 1.00000 24 -30.0487 1.00000 25 -30.0480 1.00000 26 -30.0462 1.00000 27 -30.0462 1.00000 28 -30.0420 1.00000 29 -29.9445 1.00000 30 -29.9445 1.00000 31 -29.9420 1.00000 32 -29.9420 1.00000 33 -29.9260 1.00000 34 -29.9259 1.00000 35 -29.9141 1.00000 36 -29.9136 1.00000 37 -29.9132 1.00000 38 -29.9132 1.00000 39 -29.9121 1.00000 40 -29.9121 1.00000 41 -29.9118 1.00000 42 -29.9095 1.00000 43 -29.9072 1.00000 44 -29.9050 1.00000 45 -29.8706 1.00000 46 -29.8446 1.00000 47 -29.8439 1.00000 48 -29.8439 1.00000 49 -29.8435 1.00000 50 -29.8425 1.00000 51 -29.8425 1.00000 52 -29.8410 1.00000 53 -29.8405 1.00000 54 -29.8402 1.00000 55 -29.8402 1.00000 56 -29.8282 1.00000 57 -29.8276 1.00000 58 -29.8276 1.00000 59 -29.8264 1.00000 60 -29.8195 1.00000 61 -29.8192 1.00000 62 -14.4000 1.00000 63 -13.9000 1.00000 64 -13.8757 1.00000 65 -13.8757 1.00000 66 -13.8638 1.00000 67 -13.8537 1.00000 68 -13.8496 1.00000 69 -13.4169 1.00000 70 -13.3081 1.00000 71 -13.2108 1.00000 72 -13.2084 1.00000 73 -13.2046 1.00000 74 -13.1977 1.00000 75 -13.1977 1.00000 76 -13.1975 1.00000 77 -13.1386 1.00000 78 -13.1386 1.00000 79 -13.0884 1.00000 80 -13.0884 1.00000 81 -13.0041 1.00000 82 -12.9609 1.00000 83 -12.9609 1.00000 84 -12.9562 1.00000 85 -12.9508 1.00000 86 -12.9380 1.00000 87 -12.9380 1.00000 88 -12.9266 1.00000 89 -12.9264 1.00000 90 -12.8084 1.00000 91 -12.8084 1.00000 92 -12.7913 1.00000 93 -12.7913 1.00000 94 -1.3449 1.00000 95 -1.2868 1.00000 96 -1.2868 1.00000 97 -1.2506 1.00000 98 -1.2506 1.00000 99 -1.2041 1.00000 100 -1.2041 1.00000 101 -1.1579 1.00000 102 -1.1420 1.00000 103 -1.0625 1.00000 104 -1.0625 1.00000 105 -1.0412 1.00000 106 -1.0412 1.00000 107 -0.9615 1.00000 108 -0.9615 1.00000 109 -0.9002 1.00000 110 -0.7658 1.00000 111 -0.6665 1.00000 112 -0.6644 1.00000 113 -0.6569 1.00000 114 -0.6569 1.00000 115 -0.6521 1.00000 116 -0.6402 1.00000 117 -0.6035 1.00000 118 -0.5836 1.00000 119 -0.5836 1.00000 120 -0.5675 1.00000 121 -0.5675 1.00000 122 -0.5672 1.00000 123 -0.5510 1.00000 124 -0.5510 1.00000 125 -0.5402 1.00000 126 -0.5280 1.00000 127 -0.5026 1.00000 128 -0.4846 1.00000 129 -0.2237 1.00000 130 0.1009 1.00000 131 0.1338 1.00000 132 0.1338 1.00000 133 0.1725 1.00000 134 0.3811 1.00000 135 0.4519 1.00000 136 0.4519 1.00000 137 0.4897 1.00000 138 0.4897 1.00000 139 0.5250 1.00000 140 0.5250 1.00000 141 0.5887 1.00000 142 1.0046 1.00000 143 1.0183 1.00000 144 1.0183 1.00000 145 1.0245 1.00000 146 1.0245 1.00000 147 1.1002 1.00000 148 1.1294 1.00000 149 1.1310 1.00000 150 1.1356 1.00000 151 1.1501 1.00000 152 1.1519 1.00000 153 1.1577 1.00000 154 1.1577 1.00000 155 1.1628 1.00000 156 1.1933 1.00000 157 1.1933 1.00000 158 1.2130 1.00000 159 1.8213 1.00000 160 1.8487 1.00000 161 1.8817 1.00000 162 1.8894 1.00000 163 1.9385 1.00000 164 2.0284 1.00000 165 2.0284 1.00000 166 2.0320 1.00000 167 2.0746 1.00000 168 2.0746 1.00000 169 2.0889 1.00000 170 2.0907 1.00000 171 2.2563 1.00000 172 2.2563 1.00000 173 2.2746 1.00000 174 2.2825 1.00000 175 2.2948 1.00000 176 2.3109 1.00000 177 2.3111 1.00000 178 2.3111 1.00000 179 2.3390 1.00000 180 2.3548 1.00000 181 2.3800 1.00000 182 2.7198 1.00000 183 2.7391 1.00000 184 3.0371 1.00000 185 3.0375 1.00000 186 3.1227 1.00000 187 3.1227 1.00000 188 3.1657 1.00000 189 3.1657 1.00000 190 4.9167 1.00000 191 5.2309 1.00000 192 5.2442 1.00000 193 5.5807 1.00017 194 6.0518 0.88771 195 6.0518 0.88771 196 6.0815 0.80045 197 6.0840 0.79220 198 6.0932 0.76058 199 6.0932 0.76058 200 6.0980 0.74328 201 6.0980 0.74317 202 6.1267 0.63254 203 6.1267 0.63248 204 6.1427 0.56663 205 6.1789 0.41406 206 6.3118 0.01892 207 6.3304 -0.00380 208 6.3307 -0.00405 209 6.3364 -0.00961 210 6.4026 -0.03546 211 6.4318 -0.03292 212 6.4322 -0.03285 213 6.4336 -0.03263 214 6.4560 -0.02819 215 6.4720 -0.02456 216 6.5520 -0.00887 217 6.5695 -0.00666 218 6.5920 -0.00448 219 6.6847 -0.00063 220 6.7560 -0.00010 221 6.8295 -0.00001 222 7.0031 -0.00000 223 7.2621 -0.00000 224 7.8280 -0.00000 225 8.9635 -0.00000 226 12.7595 0.00000 227 14.1090 0.00000 228 14.2077 0.00000 229 14.6282 0.00000 230 18.3389 0.00000 231 18.8735 0.00000 232 19.6367 0.00000 k-point 12 : 0.1111 0.0000 0.0000 band No. band energies occupation 1 -53.7431 1.00000 2 -53.7313 1.00000 3 -53.7292 1.00000 4 -53.7268 1.00000 5 -53.7235 1.00000 6 -53.7169 1.00000 7 -53.7166 1.00000 8 -53.7144 1.00000 9 -53.7109 1.00000 10 -53.7088 1.00000 11 -53.7042 1.00000 12 -53.7026 1.00000 13 -53.6938 1.00000 14 -30.2182 1.00000 15 -30.1848 1.00000 16 -30.1735 1.00000 17 -30.1735 1.00000 18 -30.1606 1.00000 19 -30.1473 1.00000 20 -30.1473 1.00000 21 -30.1273 1.00000 22 -30.1273 1.00000 23 -30.0511 1.00000 24 -30.0509 1.00000 25 -30.0481 1.00000 26 -30.0475 1.00000 27 -30.0475 1.00000 28 -30.0372 1.00000 29 -29.9451 1.00000 30 -29.9451 1.00000 31 -29.9400 1.00000 32 -29.9400 1.00000 33 -29.9258 1.00000 34 -29.9255 1.00000 35 -29.9158 1.00000 36 -29.9148 1.00000 37 -29.9148 1.00000 38 -29.9146 1.00000 39 -29.9129 1.00000 40 -29.9124 1.00000 41 -29.9124 1.00000 42 -29.9109 1.00000 43 -29.9065 1.00000 44 -29.9051 1.00000 45 -29.8669 1.00000 46 -29.8449 1.00000 47 -29.8435 1.00000 48 -29.8435 1.00000 49 -29.8431 1.00000 50 -29.8431 1.00000 51 -29.8429 1.00000 52 -29.8425 1.00000 53 -29.8403 1.00000 54 -29.8390 1.00000 55 -29.8390 1.00000 56 -29.8292 1.00000 57 -29.8285 1.00000 58 -29.8285 1.00000 59 -29.8255 1.00000 60 -29.8204 1.00000 61 -29.8193 1.00000 62 -14.3894 1.00000 63 -13.9230 1.00000 64 -13.8619 1.00000 65 -13.8619 1.00000 66 -13.8516 1.00000 67 -13.8503 1.00000 68 -13.8354 1.00000 69 -13.4105 1.00000 70 -13.3036 1.00000 71 -13.2102 1.00000 72 -13.2102 1.00000 73 -13.2009 1.00000 74 -13.1959 1.00000 75 -13.1895 1.00000 76 -13.1895 1.00000 77 -13.1732 1.00000 78 -13.1732 1.00000 79 -13.0717 1.00000 80 -13.0717 1.00000 81 -13.0536 1.00000 82 -12.9790 1.00000 83 -12.9592 1.00000 84 -12.9592 1.00000 85 -12.9480 1.00000 86 -12.9366 1.00000 87 -12.9366 1.00000 88 -12.9212 1.00000 89 -12.8991 1.00000 90 -12.8207 1.00000 91 -12.8207 1.00000 92 -12.7887 1.00000 93 -12.7887 1.00000 94 -1.4193 1.00000 95 -1.3496 1.00000 96 -1.3496 1.00000 97 -1.2511 1.00000 98 -1.2496 1.00000 99 -1.2496 1.00000 100 -1.1990 1.00000 101 -1.1990 1.00000 102 -1.0662 1.00000 103 -1.0662 1.00000 104 -1.0429 1.00000 105 -1.0429 1.00000 106 -1.0279 1.00000 107 -0.8728 1.00000 108 -0.8728 1.00000 109 -0.7678 1.00000 110 -0.7377 1.00000 111 -0.7063 1.00000 112 -0.6727 1.00000 113 -0.6582 1.00000 114 -0.6582 1.00000 115 -0.6558 1.00000 116 -0.6505 1.00000 117 -0.6191 1.00000 118 -0.6004 1.00000 119 -0.6004 1.00000 120 -0.5657 1.00000 121 -0.5480 1.00000 122 -0.5459 1.00000 123 -0.5459 1.00000 124 -0.5334 1.00000 125 -0.5334 1.00000 126 -0.5239 1.00000 127 -0.4942 1.00000 128 -0.4590 1.00000 129 -0.2232 1.00000 130 0.0736 1.00000 131 0.1329 1.00000 132 0.1329 1.00000 133 0.2157 1.00000 134 0.2802 1.00000 135 0.4104 1.00000 136 0.4104 1.00000 137 0.5027 1.00000 138 0.5027 1.00000 139 0.5550 1.00000 140 0.5550 1.00000 141 0.6914 1.00000 142 0.9514 1.00000 143 0.9514 1.00000 144 0.9619 1.00000 145 0.9619 1.00000 146 0.9721 1.00000 147 1.1067 1.00000 148 1.1081 1.00000 149 1.1201 1.00000 150 1.1216 1.00000 151 1.1216 1.00000 152 1.1270 1.00000 153 1.1531 1.00000 154 1.1633 1.00000 155 1.1655 1.00000 156 1.2611 1.00000 157 1.2991 1.00000 158 1.2991 1.00000 159 1.8087 1.00000 160 1.8591 1.00000 161 1.8723 1.00000 162 1.8834 1.00000 163 1.9174 1.00000 164 2.0051 1.00000 165 2.0758 1.00000 166 2.0758 1.00000 167 2.1105 1.00000 168 2.1105 1.00000 169 2.1212 1.00000 170 2.1694 1.00000 171 2.1937 1.00000 172 2.1937 1.00000 173 2.2735 1.00000 174 2.2900 1.00000 175 2.2901 1.00000 176 2.2988 1.00000 177 2.3329 1.00000 178 2.3484 1.00000 179 2.3484 1.00000 180 2.3519 1.00000 181 2.3828 1.00000 182 2.6663 1.00000 183 2.7409 1.00000 184 2.9973 1.00000 185 2.9985 1.00000 186 3.0905 1.00000 187 3.0905 1.00000 188 3.1755 1.00000 189 3.1755 1.00000 190 4.9785 1.00000 191 5.2472 1.00000 192 5.2987 1.00000 193 5.5908 1.00022 194 6.0273 0.94346 195 6.0273 0.94346 196 6.0297 0.93860 197 6.0485 0.89614 198 6.0602 0.86521 199 6.0602 0.86521 200 6.1061 0.71338 201 6.1061 0.71338 202 6.1081 0.70591 203 6.1081 0.70591 204 6.1703 0.45008 205 6.2172 0.26283 206 6.2863 0.06308 207 6.3355 -0.00879 208 6.3355 -0.00880 209 6.3362 -0.00942 210 6.3714 -0.03059 211 6.4202 -0.03449 212 6.4326 -0.03279 213 6.4543 -0.02857 214 6.4543 -0.02856 215 6.4654 -0.02609 216 6.5190 -0.01433 217 6.5192 -0.01430 218 6.5992 -0.00392 219 6.6045 -0.00355 220 6.6194 -0.00265 221 6.6973 -0.00047 222 6.7421 -0.00015 223 6.8512 -0.00001 224 6.9275 -0.00000 225 7.0743 -0.00000 226 7.1038 -0.00000 227 7.5200 -0.00000 228 11.5174 0.00000 229 14.3098 0.00000 230 18.4675 0.00000 231 19.4519 0.00000 232 19.6244 0.00000 k-point 13 : 0.1667 0.0000 0.0000 band No. band energies occupation 1 -53.7442 1.00000 2 -53.7319 1.00000 3 -53.7289 1.00000 4 -53.7268 1.00000 5 -53.7244 1.00000 6 -53.7179 1.00000 7 -53.7178 1.00000 8 -53.7171 1.00000 9 -53.7124 1.00000 10 -53.7100 1.00000 11 -53.7071 1.00000 12 -53.7054 1.00000 13 -53.7015 1.00000 14 -53.6967 1.00000 15 -30.2175 1.00000 16 -30.1895 1.00000 17 -30.1730 1.00000 18 -30.1730 1.00000 19 -30.1531 1.00000 20 -30.1510 1.00000 21 -30.1510 1.00000 22 -30.1211 1.00000 23 -30.1211 1.00000 24 -30.0551 1.00000 25 -30.0523 1.00000 26 -30.0497 1.00000 27 -30.0497 1.00000 28 -30.0483 1.00000 29 -30.0315 1.00000 30 -29.9453 1.00000 31 -29.9453 1.00000 32 -29.9378 1.00000 33 -29.9378 1.00000 34 -29.9255 1.00000 35 -29.9250 1.00000 36 -29.9207 1.00000 37 -29.9172 1.00000 38 -29.9172 1.00000 39 -29.9171 1.00000 40 -29.9156 1.00000 41 -29.9128 1.00000 42 -29.9128 1.00000 43 -29.9101 1.00000 44 -29.9051 1.00000 45 -29.9030 1.00000 46 -29.8625 1.00000 47 -29.8449 1.00000 48 -29.8449 1.00000 49 -29.8444 1.00000 50 -29.8444 1.00000 51 -29.8422 1.00000 52 -29.8420 1.00000 53 -29.8420 1.00000 54 -29.8400 1.00000 55 -29.8379 1.00000 56 -29.8379 1.00000 57 -29.8302 1.00000 58 -29.8300 1.00000 59 -29.8300 1.00000 60 -29.8247 1.00000 61 -29.8219 1.00000 62 -29.8194 1.00000 63 -14.3722 1.00000 64 -13.9495 1.00000 65 -13.8483 1.00000 66 -13.8396 1.00000 67 -13.8393 1.00000 68 -13.8393 1.00000 69 -13.8118 1.00000 70 -13.4002 1.00000 71 -13.2962 1.00000 72 -13.2172 1.00000 73 -13.2144 1.00000 74 -13.2144 1.00000 75 -13.2092 1.00000 76 -13.1957 1.00000 77 -13.1885 1.00000 78 -13.1764 1.00000 79 -13.1764 1.00000 80 -13.1089 1.00000 81 -13.0595 1.00000 82 -13.0595 1.00000 83 -13.0059 1.00000 84 -12.9563 1.00000 85 -12.9563 1.00000 86 -12.9434 1.00000 87 -12.9342 1.00000 88 -12.9342 1.00000 89 -12.9223 1.00000 90 -12.8797 1.00000 91 -12.8338 1.00000 92 -12.8338 1.00000 93 -12.7912 1.00000 94 -12.7912 1.00000 95 -1.4720 1.00000 96 -1.4009 1.00000 97 -1.4009 1.00000 98 -1.3198 1.00000 99 -1.2479 1.00000 100 -1.2479 1.00000 101 -1.2021 1.00000 102 -1.2021 1.00000 103 -1.0603 1.00000 104 -1.0603 1.00000 105 -1.0464 1.00000 106 -1.0464 1.00000 107 -0.9296 1.00000 108 -0.8048 1.00000 109 -0.8048 1.00000 110 -0.7713 1.00000 111 -0.7677 1.00000 112 -0.7582 1.00000 113 -0.6738 1.00000 114 -0.6738 1.00000 115 -0.6603 1.00000 116 -0.6603 1.00000 117 -0.6478 1.00000 118 -0.6139 1.00000 119 -0.5954 1.00000 120 -0.5632 1.00000 121 -0.5566 1.00000 122 -0.5551 1.00000 123 -0.5214 1.00000 124 -0.4854 1.00000 125 -0.4854 1.00000 126 -0.4803 1.00000 127 -0.4509 1.00000 128 -0.4509 1.00000 129 -0.4418 1.00000 130 -0.2224 1.00000 131 0.0541 1.00000 132 0.1317 1.00000 133 0.1317 1.00000 134 0.1834 1.00000 135 0.2636 1.00000 136 0.3685 1.00000 137 0.3685 1.00000 138 0.5166 1.00000 139 0.5166 1.00000 140 0.5804 1.00000 141 0.5804 1.00000 142 0.7904 1.00000 143 0.8730 1.00000 144 0.8730 1.00000 145 0.8982 1.00000 146 0.8982 1.00000 147 0.9494 1.00000 148 1.0510 1.00000 149 1.0712 1.00000 150 1.0712 1.00000 151 1.0842 1.00000 152 1.1026 1.00000 153 1.1206 1.00000 154 1.1377 1.00000 155 1.1840 1.00000 156 1.2363 1.00000 157 1.3148 1.00000 158 1.4141 1.00000 159 1.4141 1.00000 160 1.7610 1.00000 161 1.8138 1.00000 162 1.8467 1.00000 163 1.8732 1.00000 164 1.9843 1.00000 165 2.0167 1.00000 166 2.0903 1.00000 167 2.0920 1.00000 168 2.1489 1.00000 169 2.1519 1.00000 170 2.1542 1.00000 171 2.1635 1.00000 172 2.1718 1.00000 173 2.2210 1.00000 174 2.2606 1.00000 175 2.3198 1.00000 176 2.3481 1.00000 177 2.3762 1.00000 178 2.3842 1.00000 179 2.5252 1.00000 180 5.4095 1.00000 181 5.6308 1.00061 182 5.8711 1.03035 183 5.8957 1.03438 184 5.9758 1.01360 185 6.0156 0.96475 186 6.0463 0.90158 187 6.0696 0.83791 188 6.1043 0.72010 189 6.1084 0.70460 190 6.1629 0.48117 191 6.1918 0.36097 192 6.2399 0.18493 193 6.2594 0.12739 194 6.2855 0.06471 195 6.3144 0.01531 196 6.3441 -0.01598 197 6.3929 -0.03500 198 6.4182 -0.03470 199 6.5075 -0.01662 200 6.5099 -0.01613 201 6.5405 -0.01057 202 6.5712 -0.00647 203 6.5828 -0.00529 204 6.6736 -0.00082 205 6.7102 -0.00034 206 6.8116 -0.00002 207 6.8299 -0.00001 208 6.9269 -0.00000 209 7.0776 -0.00000 210 7.1304 -0.00000 211 7.2282 -0.00000 212 7.4760 -0.00000 213 7.5004 -0.00000 214 7.5910 -0.00000 215 7.6866 -0.00000 216 7.9679 -0.00000 217 8.2890 -0.00000 218 8.3096 -0.00000 219 8.4797 -0.00000 220 8.6424 -0.00000 221 8.6712 -0.00000 222 8.9091 -0.00000 223 9.2627 -0.00000 224 9.8660 -0.00000 225 12.8600 0.00000 226 13.3517 0.00000 227 14.2552 0.00000 228 14.5159 0.00000 229 14.8999 0.00000 230 15.1640 0.00000 231 18.8096 0.00000 232 19.8867 0.00000 k-point 14 : 0.2222 0.0000 0.0000 band No. band energies occupation 1 -53.7431 1.00000 2 -53.7339 1.00000 3 -53.7282 1.00000 4 -53.7253 1.00000 5 -53.7216 1.00000 6 -53.7190 1.00000 7 -53.7181 1.00000 8 -53.7171 1.00000 9 -53.7129 1.00000 10 -53.7096 1.00000 11 -53.7075 1.00000 12 -53.7036 1.00000 13 -53.7009 1.00000 14 -53.6960 1.00000 15 -30.2167 1.00000 16 -30.1936 1.00000 17 -30.1723 1.00000 18 -30.1723 1.00000 19 -30.1544 1.00000 20 -30.1544 1.00000 21 -30.1451 1.00000 22 -30.1145 1.00000 23 -30.1145 1.00000 24 -30.0603 1.00000 25 -30.0531 1.00000 26 -30.0527 1.00000 27 -30.0527 1.00000 28 -30.0486 1.00000 29 -30.0249 1.00000 30 -29.9450 1.00000 31 -29.9450 1.00000 32 -29.9352 1.00000 33 -29.9352 1.00000 34 -29.9296 1.00000 35 -29.9251 1.00000 36 -29.9244 1.00000 37 -29.9202 1.00000 38 -29.9202 1.00000 39 -29.9181 1.00000 40 -29.9166 1.00000 41 -29.9134 1.00000 42 -29.9134 1.00000 43 -29.9094 1.00000 44 -29.9053 1.00000 45 -29.8990 1.00000 46 -29.8581 1.00000 47 -29.8482 1.00000 48 -29.8450 1.00000 49 -29.8450 1.00000 50 -29.8445 1.00000 51 -29.8417 1.00000 52 -29.8407 1.00000 53 -29.8407 1.00000 54 -29.8396 1.00000 55 -29.8370 1.00000 56 -29.8370 1.00000 57 -29.8319 1.00000 58 -29.8319 1.00000 59 -29.8312 1.00000 60 -29.8239 1.00000 61 -29.8239 1.00000 62 -29.8195 1.00000 63 -14.3488 1.00000 64 -13.9794 1.00000 65 -13.8441 1.00000 66 -13.8316 1.00000 67 -13.8082 1.00000 68 -13.8082 1.00000 69 -13.7795 1.00000 70 -13.3866 1.00000 71 -13.2858 1.00000 72 -13.2621 1.00000 73 -13.2621 1.00000 74 -13.2260 1.00000 75 -13.2079 1.00000 76 -13.2003 1.00000 77 -13.1717 1.00000 78 -13.1653 1.00000 79 -13.1592 1.00000 80 -13.1592 1.00000 81 -13.0514 1.00000 82 -13.0514 1.00000 83 -13.0356 1.00000 84 -12.9518 1.00000 85 -12.9518 1.00000 86 -12.9370 1.00000 87 -12.9309 1.00000 88 -12.9309 1.00000 89 -12.9300 1.00000 90 -12.8676 1.00000 91 -12.8470 1.00000 92 -12.8470 1.00000 93 -12.7989 1.00000 94 -12.7989 1.00000 95 -1.5022 1.00000 96 -1.4335 1.00000 97 -1.4335 1.00000 98 -1.3643 1.00000 99 -1.2457 1.00000 100 -1.2457 1.00000 101 -1.2075 1.00000 102 -1.2075 1.00000 103 -1.0531 1.00000 104 -1.0531 1.00000 105 -1.0515 1.00000 106 -1.0515 1.00000 107 -0.8696 1.00000 108 -0.8546 1.00000 109 -0.8448 1.00000 110 -0.7759 1.00000 111 -0.7675 1.00000 112 -0.7675 1.00000 113 -0.7610 1.00000 114 -0.7610 1.00000 115 -0.6635 1.00000 116 -0.6635 1.00000 117 -0.6441 1.00000 118 -0.5706 1.00000 119 -0.5658 1.00000 120 -0.5598 1.00000 121 -0.5229 1.00000 122 -0.5205 1.00000 123 -0.4606 1.00000 124 -0.4324 1.00000 125 -0.4243 1.00000 126 -0.4243 1.00000 127 -0.3548 1.00000 128 -0.2993 1.00000 129 -0.2993 1.00000 130 -0.2210 1.00000 131 0.0469 1.00000 132 0.0918 1.00000 133 0.1302 1.00000 134 0.1302 1.00000 135 0.3161 1.00000 136 0.3299 1.00000 137 0.3299 1.00000 138 0.5201 1.00000 139 0.5201 1.00000 140 0.6017 1.00000 141 0.6017 1.00000 142 0.7759 1.00000 143 0.7759 1.00000 144 0.8578 1.00000 145 0.8578 1.00000 146 0.8830 1.00000 147 0.9363 1.00000 148 0.9866 1.00000 149 1.0152 1.00000 150 1.0152 1.00000 151 1.0679 1.00000 152 1.0737 1.00000 153 1.1122 1.00000 154 1.1172 1.00000 155 1.2029 1.00000 156 1.3190 1.00000 157 1.3733 1.00000 158 1.5351 1.00000 159 1.5351 1.00000 160 1.6730 1.00000 161 1.7641 1.00000 162 1.8461 1.00000 163 1.8580 1.00000 164 1.9504 1.00000 165 1.9563 1.00000 166 1.9614 1.00000 167 2.1181 1.00000 168 2.1291 1.00000 169 2.1961 1.00000 170 2.1978 1.00000 171 2.2015 1.00000 172 2.2311 1.00000 173 2.2717 1.00000 174 2.3294 1.00000 175 2.3604 1.00000 176 2.3751 1.00000 177 2.3886 1.00000 178 2.4244 1.00000 179 5.2374 1.00000 180 5.3545 1.00000 181 5.5777 1.00016 182 5.6464 1.00088 183 5.9466 1.03023 184 5.9864 1.00395 185 6.0196 0.95782 186 6.0289 0.94031 187 6.0517 0.88803 188 6.0593 0.86784 189 6.1275 0.62918 190 6.1539 0.51925 191 6.1899 0.36867 192 6.2216 0.24694 193 6.2379 0.19134 194 6.2896 0.05650 195 6.3134 0.01677 196 6.3394 -0.01217 197 6.4064 -0.03542 198 6.4359 -0.03223 199 6.4755 -0.02375 200 6.5129 -0.01552 201 6.5518 -0.00889 202 6.6155 -0.00286 203 6.6838 -0.00065 204 6.7064 -0.00037 205 6.7252 -0.00023 206 6.8078 -0.00002 207 6.8452 -0.00001 208 7.2149 -0.00000 209 7.2298 -0.00000 210 7.4181 -0.00000 211 7.4987 -0.00000 212 7.6039 -0.00000 213 7.7631 -0.00000 214 7.7744 -0.00000 215 7.9744 -0.00000 216 8.1652 -0.00000 217 8.2880 -0.00000 218 8.4341 -0.00000 219 8.6282 -0.00000 220 8.7588 -0.00000 221 8.9233 -0.00000 222 9.1572 -0.00000 223 12.9457 0.00000 224 13.0321 0.00000 225 14.0052 0.00000 226 14.1617 0.00000 227 14.4114 0.00000 228 14.9792 0.00000 229 15.2855 0.00000 230 15.6733 0.00000 231 18.7283 0.00000 232 20.0828 0.00000 k-point 15 : 0.2778 0.0000 0.0000 band No. band energies occupation 1 -53.7428 1.00000 2 -53.7333 1.00000 3 -53.7279 1.00000 4 -53.7267 1.00000 5 -53.7221 1.00000 6 -53.7198 1.00000 7 -53.7182 1.00000 8 -53.7151 1.00000 9 -53.7107 1.00000 10 -53.7089 1.00000 11 -53.7070 1.00000 12 -53.7041 1.00000 13 -53.6995 1.00000 14 -53.6937 1.00000 15 -30.2155 1.00000 16 -30.1973 1.00000 17 -30.1714 1.00000 18 -30.1714 1.00000 19 -30.1573 1.00000 20 -30.1573 1.00000 21 -30.1366 1.00000 22 -30.1076 1.00000 23 -30.1076 1.00000 24 -30.0667 1.00000 25 -30.0566 1.00000 26 -30.0566 1.00000 27 -30.0533 1.00000 28 -30.0490 1.00000 29 -30.0174 1.00000 30 -29.9442 1.00000 31 -29.9442 1.00000 32 -29.9393 1.00000 33 -29.9324 1.00000 34 -29.9324 1.00000 35 -29.9245 1.00000 36 -29.9236 1.00000 37 -29.9236 1.00000 38 -29.9236 1.00000 39 -29.9189 1.00000 40 -29.9176 1.00000 41 -29.9143 1.00000 42 -29.9143 1.00000 43 -29.9087 1.00000 44 -29.9054 1.00000 45 -29.8945 1.00000 46 -29.8541 1.00000 47 -29.8522 1.00000 48 -29.8453 1.00000 49 -29.8453 1.00000 50 -29.8437 1.00000 51 -29.8414 1.00000 52 -29.8394 1.00000 53 -29.8394 1.00000 54 -29.8391 1.00000 55 -29.8362 1.00000 56 -29.8362 1.00000 57 -29.8341 1.00000 58 -29.8341 1.00000 59 -29.8322 1.00000 60 -29.8262 1.00000 61 -29.8232 1.00000 62 -29.8197 1.00000 63 -14.3199 1.00000 64 -14.0126 1.00000 65 -13.8393 1.00000 66 -13.8259 1.00000 67 -13.7695 1.00000 68 -13.7695 1.00000 69 -13.7390 1.00000 70 -13.3704 1.00000 71 -13.3154 1.00000 72 -13.3154 1.00000 73 -13.2724 1.00000 74 -13.2422 1.00000 75 -13.2363 1.00000 76 -13.2063 1.00000 77 -13.1891 1.00000 78 -13.1507 1.00000 79 -13.1392 1.00000 80 -13.1392 1.00000 81 -13.0670 1.00000 82 -13.0468 1.00000 83 -13.0468 1.00000 84 -12.9455 1.00000 85 -12.9455 1.00000 86 -12.9437 1.00000 87 -12.9289 1.00000 88 -12.9266 1.00000 89 -12.9266 1.00000 90 -12.8622 1.00000 91 -12.8596 1.00000 92 -12.8596 1.00000 93 -12.8117 1.00000 94 -12.8117 1.00000 95 -1.5099 1.00000 96 -1.4451 1.00000 97 -1.4451 1.00000 98 -1.3852 1.00000 99 -1.2430 1.00000 100 -1.2430 1.00000 101 -1.2130 1.00000 102 -1.2130 1.00000 103 -1.0666 1.00000 104 -1.0666 1.00000 105 -1.0423 1.00000 106 -1.0423 1.00000 107 -0.9572 1.00000 108 -0.9312 1.00000 109 -0.8505 1.00000 110 -0.8505 1.00000 111 -0.8426 1.00000 112 -0.7816 1.00000 113 -0.7466 1.00000 114 -0.7466 1.00000 115 -0.6677 1.00000 116 -0.6677 1.00000 117 -0.6394 1.00000 118 -0.5752 1.00000 119 -0.5556 1.00000 120 -0.5459 1.00000 121 -0.5211 1.00000 122 -0.4350 1.00000 123 -0.4296 1.00000 124 -0.4028 1.00000 125 -0.3504 1.00000 126 -0.3504 1.00000 127 -0.2189 1.00000 128 -0.1398 1.00000 129 -0.1159 1.00000 130 -0.1159 1.00000 131 0.0062 1.00000 132 0.0629 1.00000 133 0.1289 1.00000 134 0.1289 1.00000 135 0.3017 1.00000 136 0.3017 1.00000 137 0.3730 1.00000 138 0.4903 1.00000 139 0.4903 1.00000 140 0.6190 1.00000 141 0.6190 1.00000 142 0.6987 1.00000 143 0.6987 1.00000 144 0.8288 1.00000 145 0.8288 1.00000 146 0.9187 1.00000 147 0.9321 1.00000 148 0.9601 1.00000 149 0.9601 1.00000 150 0.9671 1.00000 151 1.0282 1.00000 152 1.0574 1.00000 153 1.0931 1.00000 154 1.1023 1.00000 155 1.2180 1.00000 156 1.4108 1.00000 157 1.4353 1.00000 158 1.5513 1.00000 159 1.6585 1.00000 160 1.6585 1.00000 161 1.7242 1.00000 162 1.7783 1.00000 163 1.7790 1.00000 164 1.8371 1.00000 165 1.8481 1.00000 166 1.9386 1.00000 167 2.0055 1.00000 168 2.2184 1.00000 169 2.2211 1.00000 170 2.2281 1.00000 171 2.2344 1.00000 172 2.3070 1.00000 173 2.3209 1.00000 174 2.3295 1.00000 175 2.3476 1.00000 176 2.3561 1.00000 177 2.3746 1.00000 178 2.3943 1.00000 179 2.4304 1.00000 180 2.5244 1.00000 181 2.6150 1.00000 182 5.4322 1.00000 183 5.5668 1.00012 184 5.6750 1.00166 185 5.8058 1.01589 186 5.8919 1.03392 187 5.9303 1.03425 188 5.9702 1.01789 189 5.9856 1.00475 190 5.9962 0.99292 191 6.0511 0.88965 192 6.0791 0.80834 193 6.1377 0.58742 194 6.1587 0.49891 195 6.1892 0.37180 196 6.2013 0.32339 197 6.2682 0.10444 198 6.2854 0.06499 199 6.2961 0.04437 200 6.3640 -0.02776 201 6.3926 -0.03498 202 6.4371 -0.03202 203 6.4451 -0.03049 204 6.4851 -0.02154 205 6.5144 -0.01522 206 6.5452 -0.00985 207 6.6502 -0.00139 208 6.7069 -0.00037 209 6.8369 -0.00001 210 7.0819 -0.00000 211 7.1334 -0.00000 212 7.2928 -0.00000 213 7.4521 -0.00000 214 7.6138 -0.00000 215 7.8428 -0.00000 216 7.9923 -0.00000 217 8.1090 -0.00000 218 8.2593 -0.00000 219 8.3002 -0.00000 220 8.5361 -0.00000 221 8.9591 -0.00000 222 9.2576 -0.00000 223 9.2844 -0.00000 224 12.9162 0.00000 225 13.1191 0.00000 226 13.5142 0.00000 227 13.8319 0.00000 228 14.0900 0.00000 229 14.9327 0.00000 230 14.9434 0.00000 231 19.4211 0.00000 232 19.7943 0.00000 k-point 16 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -53.7409 1.00000 2 -53.7362 1.00000 3 -53.7266 1.00000 4 -53.7236 1.00000 5 -53.7216 1.00000 6 -53.7196 1.00000 7 -53.7187 1.00000 8 -53.7129 1.00000 9 -53.7096 1.00000 10 -53.7077 1.00000 11 -53.7055 1.00000 12 -53.7018 1.00000 13 -53.6960 1.00000 14 -30.2142 1.00000 15 -30.2007 1.00000 16 -30.1704 1.00000 17 -30.1704 1.00000 18 -30.1599 1.00000 19 -30.1599 1.00000 20 -30.1277 1.00000 21 -30.1005 1.00000 22 -30.1005 1.00000 23 -30.0741 1.00000 24 -30.0612 1.00000 25 -30.0612 1.00000 26 -30.0531 1.00000 27 -30.0495 1.00000 28 -30.0091 1.00000 29 -29.9495 1.00000 30 -29.9430 1.00000 31 -29.9430 1.00000 32 -29.9295 1.00000 33 -29.9295 1.00000 34 -29.9271 1.00000 35 -29.9271 1.00000 36 -29.9239 1.00000 37 -29.9229 1.00000 38 -29.9195 1.00000 39 -29.9186 1.00000 40 -29.9155 1.00000 41 -29.9155 1.00000 42 -29.9081 1.00000 43 -29.9057 1.00000 44 -29.8895 1.00000 45 -29.8569 1.00000 46 -29.8506 1.00000 47 -29.8453 1.00000 48 -29.8453 1.00000 49 -29.8426 1.00000 50 -29.8414 1.00000 51 -29.8384 1.00000 52 -29.8381 1.00000 53 -29.8381 1.00000 54 -29.8364 1.00000 55 -29.8364 1.00000 56 -29.8357 1.00000 57 -29.8357 1.00000 58 -29.8333 1.00000 59 -29.8288 1.00000 60 -29.8226 1.00000 61 -29.8200 1.00000 62 -14.2864 1.00000 63 -14.0487 1.00000 64 -13.8344 1.00000 65 -13.8224 1.00000 66 -13.7239 1.00000 67 -13.7239 1.00000 68 -13.6910 1.00000 69 -13.3730 1.00000 70 -13.3730 1.00000 71 -13.3524 1.00000 72 -13.3079 1.00000 73 -13.2558 1.00000 74 -13.2486 1.00000 75 -13.2045 1.00000 76 -13.1923 1.00000 77 -13.1263 1.00000 78 -13.1179 1.00000 79 -13.1179 1.00000 80 -13.0989 1.00000 81 -13.0457 1.00000 82 -13.0457 1.00000 83 -12.9627 1.00000 84 -12.9368 1.00000 85 -12.9368 1.00000 86 -12.9215 1.00000 87 -12.9215 1.00000 88 -12.9194 1.00000 89 -12.8713 1.00000 90 -12.8713 1.00000 91 -12.8625 1.00000 92 -12.8288 1.00000 93 -12.8288 1.00000 94 -1.4960 1.00000 95 -1.4356 1.00000 96 -1.4356 1.00000 97 -1.3836 1.00000 98 -1.2401 1.00000 99 -1.2401 1.00000 100 -1.2180 1.00000 101 -1.2180 1.00000 102 -1.0961 1.00000 103 -1.0961 1.00000 104 -1.0613 1.00000 105 -1.0336 1.00000 106 -1.0336 1.00000 107 -1.0211 1.00000 108 -0.9264 1.00000 109 -0.9264 1.00000 110 -0.8300 1.00000 111 -0.7881 1.00000 112 -0.7319 1.00000 113 -0.7319 1.00000 114 -0.6732 1.00000 115 -0.6732 1.00000 116 -0.6337 1.00000 117 -0.5847 1.00000 118 -0.5509 1.00000 119 -0.5230 1.00000 120 -0.5221 1.00000 121 -0.4319 1.00000 122 -0.4033 1.00000 123 -0.2977 1.00000 124 -0.2645 1.00000 125 -0.2645 1.00000 126 -0.2160 1.00000 127 -0.0731 1.00000 128 0.0603 1.00000 129 0.0603 1.00000 130 0.0868 1.00000 131 0.1231 1.00000 132 0.1286 1.00000 133 0.1286 1.00000 134 0.3096 1.00000 135 0.3096 1.00000 136 0.4080 1.00000 137 0.4080 1.00000 138 0.4340 1.00000 139 0.6327 1.00000 140 0.6327 1.00000 141 0.6653 1.00000 142 0.6653 1.00000 143 0.8103 1.00000 144 0.8103 1.00000 145 0.8488 1.00000 146 0.9103 1.00000 147 0.9103 1.00000 148 0.9360 1.00000 149 0.9589 1.00000 150 1.0407 1.00000 151 1.0522 1.00000 152 1.0664 1.00000 153 1.0915 1.00000 154 1.2260 1.00000 155 1.3978 1.00000 156 1.4992 1.00000 157 1.5113 1.00000 158 1.5794 1.00000 159 1.5794 1.00000 160 1.6952 1.00000 161 1.7803 1.00000 162 1.7803 1.00000 163 1.8096 1.00000 164 1.8533 1.00000 165 1.8974 1.00000 166 1.9200 1.00000 167 2.2229 1.00000 168 2.2241 1.00000 169 2.2384 1.00000 170 2.2394 1.00000 171 2.2898 1.00000 172 2.3281 1.00000 173 2.3389 1.00000 174 2.3617 1.00000 175 2.3778 1.00000 176 2.3917 1.00000 177 2.4132 1.00000 178 2.4300 1.00000 179 2.5119 1.00000 180 2.5392 1.00000 181 2.6840 1.00000 182 2.7030 1.00000 183 2.7468 1.00000 184 5.4574 1.00000 185 5.6802 1.00186 186 5.7483 1.00677 187 5.8343 1.02211 188 5.8844 1.03280 189 5.8888 1.03348 190 5.9055 1.03522 191 5.9194 1.03532 192 5.9347 1.03347 193 5.9665 1.02044 194 6.0493 0.89432 195 6.0977 0.74457 196 6.1084 0.70455 197 6.1309 0.61544 198 6.1919 0.36079 199 6.2058 0.30562 200 6.2459 0.16640 201 6.2594 0.12720 202 6.2844 0.06714 203 6.3076 0.02525 204 6.3620 -0.02687 205 6.4034 -0.03546 206 6.4303 -0.03315 207 6.4922 -0.01993 208 6.5781 -0.00575 209 6.5830 -0.00527 210 6.6584 -0.00116 211 6.8552 -0.00000 212 6.9006 -0.00000 213 6.9474 -0.00000 214 7.0813 -0.00000 215 7.1913 -0.00000 216 7.2875 -0.00000 217 7.3813 -0.00000 218 7.6323 -0.00000 219 8.1548 -0.00000 220 8.2884 -0.00000 221 8.4501 -0.00000 222 8.4845 -0.00000 223 8.6925 -0.00000 224 8.7787 -0.00000 225 8.9603 -0.00000 226 13.0490 0.00000 227 13.3376 0.00000 228 13.8074 0.00000 229 14.2949 0.00000 230 14.3372 0.00000 231 19.5599 0.00000 232 19.6843 0.00000 k-point 17 : 0.3889 0.0000 0.0000 band No. band energies occupation 1 -53.7402 1.00000 2 -53.7351 1.00000 3 -53.7261 1.00000 4 -53.7245 1.00000 5 -53.7225 1.00000 6 -53.7204 1.00000 7 -53.7173 1.00000 8 -53.7126 1.00000 9 -53.7117 1.00000 10 -53.7081 1.00000 11 -53.7058 1.00000 12 -53.7030 1.00000 13 -53.6962 1.00000 14 -30.2126 1.00000 15 -30.2036 1.00000 16 -30.1691 1.00000 17 -30.1691 1.00000 18 -30.1622 1.00000 19 -30.1622 1.00000 20 -30.1186 1.00000 21 -30.0933 1.00000 22 -30.0933 1.00000 23 -30.0823 1.00000 24 -30.0666 1.00000 25 -30.0666 1.00000 26 -30.0527 1.00000 27 -30.0500 1.00000 28 -30.0001 1.00000 29 -29.9599 1.00000 30 -29.9413 1.00000 31 -29.9413 1.00000 32 -29.9305 1.00000 33 -29.9305 1.00000 34 -29.9265 1.00000 35 -29.9265 1.00000 36 -29.9232 1.00000 37 -29.9222 1.00000 38 -29.9201 1.00000 39 -29.9196 1.00000 40 -29.9170 1.00000 41 -29.9170 1.00000 42 -29.9076 1.00000 43 -29.9059 1.00000 44 -29.8843 1.00000 45 -29.8620 1.00000 46 -29.8477 1.00000 47 -29.8448 1.00000 48 -29.8448 1.00000 49 -29.8417 1.00000 50 -29.8410 1.00000 51 -29.8387 1.00000 52 -29.8387 1.00000 53 -29.8377 1.00000 54 -29.8370 1.00000 55 -29.8370 1.00000 56 -29.8354 1.00000 57 -29.8354 1.00000 58 -29.8342 1.00000 59 -29.8315 1.00000 60 -29.8220 1.00000 61 -29.8202 1.00000 62 -14.2493 1.00000 63 -14.0873 1.00000 64 -13.8299 1.00000 65 -13.8209 1.00000 66 -13.6724 1.00000 67 -13.6724 1.00000 68 -13.6366 1.00000 69 -13.4335 1.00000 70 -13.4335 1.00000 71 -13.3764 1.00000 72 -13.3334 1.00000 73 -13.2626 1.00000 74 -13.2362 1.00000 75 -13.2025 1.00000 76 -13.1943 1.00000 77 -13.1303 1.00000 78 -13.0993 1.00000 79 -13.0972 1.00000 80 -13.0972 1.00000 81 -13.0480 1.00000 82 -13.0480 1.00000 83 -12.9861 1.00000 84 -12.9250 1.00000 85 -12.9250 1.00000 86 -12.9155 1.00000 87 -12.9155 1.00000 88 -12.9087 1.00000 89 -12.8821 1.00000 90 -12.8821 1.00000 91 -12.8674 1.00000 92 -12.8489 1.00000 93 -12.8489 1.00000 94 -1.4618 1.00000 95 -1.4062 1.00000 96 -1.4062 1.00000 97 -1.3612 1.00000 98 -1.2369 1.00000 99 -1.2369 1.00000 100 -1.2224 1.00000 101 -1.2224 1.00000 102 -1.1624 1.00000 103 -1.1517 1.00000 104 -1.1517 1.00000 105 -1.1091 1.00000 106 -1.0255 1.00000 107 -1.0255 1.00000 108 -0.9733 1.00000 109 -0.9733 1.00000 110 -0.8223 1.00000 111 -0.7951 1.00000 112 -0.7195 1.00000 113 -0.7195 1.00000 114 -0.6801 1.00000 115 -0.6801 1.00000 116 -0.6272 1.00000 117 -0.5941 1.00000 118 -0.5458 1.00000 119 -0.5262 1.00000 120 -0.5001 1.00000 121 -0.4387 1.00000 122 -0.3652 1.00000 123 -0.2377 1.00000 124 -0.2126 1.00000 125 -0.1675 1.00000 126 -0.1675 1.00000 127 -0.1454 1.00000 128 0.1298 1.00000 129 0.1298 1.00000 130 0.1417 1.00000 131 0.1417 1.00000 132 0.2424 1.00000 133 0.2949 1.00000 134 0.2949 1.00000 135 0.3202 1.00000 136 0.4336 1.00000 137 0.4336 1.00000 138 0.4985 1.00000 139 0.6430 1.00000 140 0.6430 1.00000 141 0.6575 1.00000 142 0.6575 1.00000 143 0.7778 1.00000 144 0.8019 1.00000 145 0.8019 1.00000 146 0.8591 1.00000 147 0.8687 1.00000 148 0.8687 1.00000 149 0.9471 1.00000 150 1.0387 1.00000 151 1.0516 1.00000 152 1.0805 1.00000 153 1.1024 1.00000 154 1.2157 1.00000 155 1.2246 1.00000 156 1.3600 1.00000 157 1.3600 1.00000 158 1.5631 1.00000 159 1.6198 1.00000 160 1.6790 1.00000 161 1.7747 1.00000 162 1.8049 1.00000 163 1.8599 1.00000 164 1.8958 1.00000 165 1.8958 1.00000 166 1.9039 1.00000 167 2.1110 1.00000 168 2.2029 1.00000 169 2.2033 1.00000 170 2.2693 1.00000 171 2.2919 1.00000 172 2.3228 1.00000 173 2.3603 1.00000 174 2.4115 1.00000 175 2.4240 1.00000 176 2.4371 1.00000 177 2.5054 1.00000 178 2.5105 1.00000 179 2.5342 1.00000 180 2.5912 1.00000 181 2.6380 1.00000 182 2.7416 1.00000 183 5.4805 1.00001 184 5.7211 1.00418 185 5.7943 1.01365 186 5.8168 1.01818 187 5.8708 1.03028 188 5.8837 1.03269 189 5.8892 1.03354 190 5.8937 1.03414 191 5.8956 1.03437 192 5.9122 1.03545 193 5.9807 1.00941 194 6.0166 0.96304 195 6.0698 0.83741 196 6.0931 0.76086 197 6.1251 0.63884 198 6.1678 0.46062 199 6.2271 0.22758 200 6.2532 0.14481 201 6.2697 0.10065 202 6.2954 0.04551 203 6.3221 0.00549 204 6.3571 -0.02439 205 6.3985 -0.03536 206 6.4287 -0.03339 207 6.4657 -0.02600 208 6.4868 -0.02115 209 6.5944 -0.00429 210 6.6329 -0.00201 211 6.6846 -0.00063 212 6.7628 -0.00008 213 6.8844 -0.00000 214 7.1059 -0.00000 215 7.2890 -0.00000 216 7.4166 -0.00000 217 7.4420 -0.00000 218 8.0109 -0.00000 219 8.2158 -0.00000 220 8.3628 -0.00000 221 8.6478 -0.00000 222 8.6843 -0.00000 223 8.8417 -0.00000 224 8.8854 -0.00000 225 9.0991 -0.00000 226 9.9892 -0.00000 227 13.4003 0.00000 228 13.7373 0.00000 229 14.8448 0.00000 230 19.0517 0.00000 231 19.1472 0.00000 232 19.6885 0.00000 k-point 18 : 0.4444 0.0000 0.0000 band No. band energies occupation 1 -53.7410 1.00000 2 -53.7374 1.00000 3 -53.7255 1.00000 4 -53.7246 1.00000 5 -53.7231 1.00000 6 -53.7214 1.00000 7 -53.7185 1.00000 8 -53.7155 1.00000 9 -53.7136 1.00000 10 -53.7095 1.00000 11 -53.7063 1.00000 12 -53.7060 1.00000 13 -53.7007 1.00000 14 -53.6974 1.00000 15 -30.2107 1.00000 16 -30.2063 1.00000 17 -30.1677 1.00000 18 -30.1677 1.00000 19 -30.1643 1.00000 20 -30.1643 1.00000 21 -30.1093 1.00000 22 -30.0910 1.00000 23 -30.0861 1.00000 24 -30.0861 1.00000 25 -30.0727 1.00000 26 -30.0727 1.00000 27 -30.0521 1.00000 28 -30.0507 1.00000 29 -29.9906 1.00000 30 -29.9703 1.00000 31 -29.9392 1.00000 32 -29.9392 1.00000 33 -29.9337 1.00000 34 -29.9337 1.00000 35 -29.9238 1.00000 36 -29.9238 1.00000 37 -29.9224 1.00000 38 -29.9216 1.00000 39 -29.9206 1.00000 40 -29.9206 1.00000 41 -29.9189 1.00000 42 -29.9189 1.00000 43 -29.9071 1.00000 44 -29.9063 1.00000 45 -29.8787 1.00000 46 -29.8675 1.00000 47 -29.8454 1.00000 48 -29.8439 1.00000 49 -29.8439 1.00000 50 -29.8425 1.00000 51 -29.8408 1.00000 52 -29.8408 1.00000 53 -29.8390 1.00000 54 -29.8370 1.00000 55 -29.8362 1.00000 56 -29.8362 1.00000 57 -29.8354 1.00000 58 -29.8354 1.00000 59 -29.8352 1.00000 60 -29.8342 1.00000 61 -29.8215 1.00000 62 -29.8206 1.00000 63 -14.2097 1.00000 64 -14.1276 1.00000 65 -13.8259 1.00000 66 -13.8211 1.00000 67 -13.6162 1.00000 68 -13.6162 1.00000 69 -13.5766 1.00000 70 -13.4952 1.00000 71 -13.4952 1.00000 72 -13.4452 1.00000 73 -13.3143 1.00000 74 -13.2784 1.00000 75 -13.2136 1.00000 76 -13.2004 1.00000 77 -13.1963 1.00000 78 -13.1603 1.00000 79 -13.0789 1.00000 80 -13.0789 1.00000 81 -13.0705 1.00000 82 -13.0542 1.00000 83 -13.0542 1.00000 84 -13.0127 1.00000 85 -12.9097 1.00000 86 -12.9097 1.00000 87 -12.9085 1.00000 88 -12.9085 1.00000 89 -12.8972 1.00000 90 -12.8918 1.00000 91 -12.8918 1.00000 92 -12.8756 1.00000 93 -12.8702 1.00000 94 -12.8702 1.00000 95 -1.4089 1.00000 96 -1.3588 1.00000 97 -1.3588 1.00000 98 -1.3199 1.00000 99 -1.2563 1.00000 100 -1.2335 1.00000 101 -1.2335 1.00000 102 -1.2264 1.00000 103 -1.2264 1.00000 104 -1.2242 1.00000 105 -1.2242 1.00000 106 -1.1907 1.00000 107 -1.0176 1.00000 108 -1.0176 1.00000 109 -0.9962 1.00000 110 -0.9962 1.00000 111 -0.8157 1.00000 112 -0.8022 1.00000 113 -0.7082 1.00000 114 -0.7082 1.00000 115 -0.6883 1.00000 116 -0.6883 1.00000 117 -0.6198 1.00000 118 -0.6032 1.00000 119 -0.5404 1.00000 120 -0.5304 1.00000 121 -0.4803 1.00000 122 -0.4493 1.00000 123 -0.3205 1.00000 124 -0.2145 1.00000 125 -0.2108 1.00000 126 -0.2095 1.00000 127 -0.0608 1.00000 128 -0.0608 1.00000 129 0.1336 1.00000 130 0.1336 1.00000 131 0.1472 1.00000 132 0.1472 1.00000 133 0.1738 1.00000 134 0.1738 1.00000 135 0.4012 1.00000 136 0.5558 1.00000 137 0.5660 1.00000 138 0.6489 1.00000 139 0.6489 1.00000 140 0.6501 1.00000 141 0.6501 1.00000 142 0.6560 1.00000 143 0.6560 1.00000 144 0.7065 1.00000 145 0.7273 1.00000 146 0.8035 1.00000 147 0.8035 1.00000 148 0.8367 1.00000 149 0.8367 1.00000 150 0.9642 1.00000 151 1.0102 1.00000 152 1.0114 1.00000 153 1.0550 1.00000 154 1.0702 1.00000 155 1.1266 1.00000 156 1.1266 1.00000 157 1.1516 1.00000 158 1.2123 1.00000 159 1.6246 1.00000 160 1.6780 1.00000 161 1.7319 1.00000 162 1.7353 1.00000 163 1.7371 1.00000 164 1.8679 1.00000 165 1.8899 1.00000 166 1.9826 1.00000 167 2.0003 1.00000 168 2.0003 1.00000 169 2.1574 1.00000 170 2.1574 1.00000 171 2.2924 1.00000 172 2.2953 1.00000 173 2.3101 1.00000 174 2.3399 1.00000 175 2.4333 1.00000 176 2.4617 1.00000 177 2.4770 1.00000 178 2.5178 1.00000 179 2.5466 1.00000 180 2.5689 1.00000 181 2.5937 1.00000 182 2.5937 1.00000 183 2.6254 1.00000 184 2.7085 1.00000 185 2.7564 1.00000 186 2.7564 1.00000 187 2.8623 1.00000 188 2.8623 1.00000 189 3.0149 1.00000 190 3.0149 1.00000 191 5.5223 1.00003 192 5.6515 1.00099 193 5.7555 1.00762 194 5.7851 1.01199 195 5.8299 1.02111 196 5.8691 1.02994 197 5.8691 1.02994 198 5.8831 1.03259 199 5.8831 1.03259 200 5.9682 1.01932 201 5.9682 1.01932 202 6.0159 0.96431 203 6.0159 0.96431 204 6.0208 0.95575 205 6.0557 0.87756 206 6.0690 0.83989 207 6.0823 0.79772 208 6.1289 0.62339 209 6.1665 0.46619 210 6.2081 0.29712 211 6.2372 0.19373 212 6.2505 0.15247 213 6.3525 -0.02176 214 6.3526 -0.02180 215 6.3544 -0.02291 216 6.3550 -0.02321 217 6.3660 -0.02863 218 6.3787 -0.03269 219 6.4516 -0.02915 220 6.5251 -0.01319 221 6.5607 -0.00771 222 6.5619 -0.00756 223 6.5967 -0.00411 224 6.6209 -0.00257 225 6.7917 -0.00004 226 7.0482 -0.00000 227 7.1181 -0.00000 228 8.6058 -0.00000 229 12.2326 0.00000 230 14.0195 0.00000 231 19.3350 0.00000 232 19.9533 0.00000 k-point 19 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -53.7393 1.00000 2 -53.7357 1.00000 3 -53.7247 1.00000 4 -53.7243 1.00000 5 -53.7232 1.00000 6 -53.7218 1.00000 7 -53.7193 1.00000 8 -53.7152 1.00000 9 -53.7096 1.00000 10 -53.7083 1.00000 11 -53.7057 1.00000 12 -53.7015 1.00000 13 -53.6968 1.00000 14 -30.2086 1.00000 15 -30.2086 1.00000 16 -30.1661 1.00000 17 -30.1661 1.00000 18 -30.1661 1.00000 19 -30.1661 1.00000 20 -30.1001 1.00000 21 -30.1001 1.00000 22 -30.0792 1.00000 23 -30.0792 1.00000 24 -30.0792 1.00000 25 -30.0792 1.00000 26 -30.0514 1.00000 27 -30.0514 1.00000 28 -29.9806 1.00000 29 -29.9806 1.00000 30 -29.9366 1.00000 31 -29.9366 1.00000 32 -29.9366 1.00000 33 -29.9366 1.00000 34 -29.9215 1.00000 35 -29.9215 1.00000 36 -29.9212 1.00000 37 -29.9212 1.00000 38 -29.9212 1.00000 39 -29.9212 1.00000 40 -29.9211 1.00000 41 -29.9211 1.00000 42 -29.9066 1.00000 43 -29.9066 1.00000 44 -29.8731 1.00000 45 -29.8731 1.00000 46 -29.8437 1.00000 47 -29.8437 1.00000 48 -29.8426 1.00000 49 -29.8426 1.00000 50 -29.8426 1.00000 51 -29.8426 1.00000 52 -29.8367 1.00000 53 -29.8367 1.00000 54 -29.8361 1.00000 55 -29.8361 1.00000 56 -29.8356 1.00000 57 -29.8356 1.00000 58 -29.8356 1.00000 59 -29.8356 1.00000 60 -29.8210 1.00000 61 -29.8210 1.00000 62 -14.1688 1.00000 63 -14.1688 1.00000 64 -13.8229 1.00000 65 -13.8229 1.00000 66 -13.5566 1.00000 67 -13.5566 1.00000 68 -13.5566 1.00000 69 -13.5566 1.00000 70 -13.5123 1.00000 71 -13.5123 1.00000 72 -13.2958 1.00000 73 -13.2958 1.00000 74 -13.1983 1.00000 75 -13.1983 1.00000 76 -13.1882 1.00000 77 -13.1882 1.00000 78 -13.0644 1.00000 79 -13.0644 1.00000 80 -13.0644 1.00000 81 -13.0644 1.00000 82 -13.0413 1.00000 83 -13.0413 1.00000 84 -12.9007 1.00000 85 -12.9007 1.00000 86 -12.9007 1.00000 87 -12.9007 1.00000 88 -12.8911 1.00000 89 -12.8911 1.00000 90 -12.8911 1.00000 91 -12.8911 1.00000 92 -12.8859 1.00000 93 -12.8859 1.00000 94 -1.3395 1.00000 95 -1.3395 1.00000 96 -1.2965 1.00000 97 -1.2965 1.00000 98 -1.2965 1.00000 99 -1.2965 1.00000 100 -1.2621 1.00000 101 -1.2621 1.00000 102 -1.2300 1.00000 103 -1.2300 1.00000 104 -1.2300 1.00000 105 -1.2300 1.00000 106 -1.0087 1.00000 107 -1.0087 1.00000 108 -1.0087 1.00000 109 -1.0087 1.00000 110 -0.8091 1.00000 111 -0.8091 1.00000 112 -0.6977 1.00000 113 -0.6977 1.00000 114 -0.6977 1.00000 115 -0.6977 1.00000 116 -0.6118 1.00000 117 -0.6118 1.00000 118 -0.5352 1.00000 119 -0.5352 1.00000 120 -0.4633 1.00000 121 -0.4633 1.00000 122 -0.2691 1.00000 123 -0.2691 1.00000 124 -0.2086 1.00000 125 -0.2086 1.00000 126 0.0538 1.00000 127 0.0538 1.00000 128 0.0538 1.00000 129 0.0538 1.00000 130 0.1401 1.00000 131 0.1401 1.00000 132 0.1401 1.00000 133 0.1401 1.00000 134 0.5700 1.00000 135 0.5700 1.00000 136 0.6356 1.00000 137 0.6356 1.00000 138 0.6541 1.00000 139 0.6541 1.00000 140 0.6541 1.00000 141 0.6541 1.00000 142 0.7880 1.00000 143 0.7880 1.00000 144 0.8149 1.00000 145 0.8149 1.00000 146 0.8149 1.00000 147 0.8149 1.00000 148 0.8866 1.00000 149 0.8866 1.00000 150 0.8866 1.00000 151 0.8866 1.00000 152 0.9861 1.00000 153 0.9861 1.00000 154 1.0614 1.00000 155 1.0614 1.00000 156 1.1882 1.00000 157 1.1882 1.00000 158 1.6815 1.00000 159 1.6815 1.00000 160 1.6959 1.00000 161 1.6959 1.00000 162 1.8567 1.00000 163 1.8567 1.00000 164 1.8780 1.00000 165 1.8788 1.00000 166 2.0889 1.00000 167 2.0889 1.00000 168 2.0889 1.00000 169 2.0889 1.00000 170 2.3030 1.00000 171 2.3083 1.00000 172 2.3178 1.00000 173 2.3295 1.00000 174 2.4876 1.00000 175 2.4936 1.00000 176 2.5116 1.00000 177 2.5152 1.00000 178 2.5170 1.00000 179 2.5432 1.00000 180 2.6746 1.00000 181 2.6819 1.00000 182 2.6865 1.00000 183 2.7935 1.00000 184 2.8324 1.00000 185 5.6291 1.00059 186 5.7330 1.00518 187 5.8194 1.01875 188 5.8482 1.02531 189 5.8729 1.03071 190 5.8776 1.03162 191 5.8818 1.03237 192 5.8861 1.03307 193 5.9292 1.03440 194 5.9399 1.03228 195 5.9903 0.99974 196 5.9937 0.99590 197 6.0136 0.96809 198 6.0223 0.95303 199 6.0747 0.82224 200 6.1116 0.69232 201 6.1447 0.55794 202 6.1602 0.49257 203 6.2155 0.26905 204 6.2764 0.08462 205 6.3200 0.00796 206 6.3588 -0.02529 207 6.3959 -0.03523 208 6.4008 -0.03543 209 6.4463 -0.03026 210 6.4916 -0.02007 211 6.5773 -0.00583 212 6.5922 -0.00446 213 6.6762 -0.00077 214 6.8688 -0.00000 215 6.9820 -0.00000 216 7.0152 -0.00000 217 7.1952 -0.00000 218 7.4143 -0.00000 219 7.6144 -0.00000 220 8.0182 -0.00000 221 8.2056 -0.00000 222 8.4737 -0.00000 223 8.7324 -0.00000 224 8.7623 -0.00000 225 8.8179 -0.00000 226 8.9874 -0.00000 227 9.2755 -0.00000 228 9.4542 -0.00000 229 13.5175 0.00000 230 19.4979 0.00000 231 19.5294 0.00000 232 20.4750 0.00000 k-point 20 : 0.4583 0.0000 0.0417 band No. band energies occupation 1 -53.7393 1.00000 2 -53.7387 1.00000 3 -53.7254 1.00000 4 -53.7247 1.00000 5 -53.7239 1.00000 6 -53.7220 1.00000 7 -53.7188 1.00000 8 -53.7152 1.00000 9 -53.7110 1.00000 10 -53.7105 1.00000 11 -53.7062 1.00000 12 -53.7057 1.00000 13 -53.6995 1.00000 14 -53.6971 1.00000 15 -30.2099 1.00000 16 -30.2066 1.00000 17 -30.1673 1.00000 18 -30.1673 1.00000 19 -30.1647 1.00000 20 -30.1647 1.00000 21 -30.1079 1.00000 22 -30.0947 1.00000 23 -30.0844 1.00000 24 -30.0844 1.00000 25 -30.0744 1.00000 26 -30.0744 1.00000 27 -30.0512 1.00000 28 -30.0496 1.00000 29 -29.9883 1.00000 30 -29.9731 1.00000 31 -29.9387 1.00000 32 -29.9387 1.00000 33 -29.9346 1.00000 34 -29.9346 1.00000 35 -29.9229 1.00000 36 -29.9229 1.00000 37 -29.9221 1.00000 38 -29.9211 1.00000 39 -29.9208 1.00000 40 -29.9203 1.00000 41 -29.9192 1.00000 42 -29.9192 1.00000 43 -29.9070 1.00000 44 -29.9064 1.00000 45 -29.8772 1.00000 46 -29.8687 1.00000 47 -29.8452 1.00000 48 -29.8436 1.00000 49 -29.8436 1.00000 50 -29.8429 1.00000 51 -29.8413 1.00000 52 -29.8413 1.00000 53 -29.8386 1.00000 54 -29.8367 1.00000 55 -29.8361 1.00000 56 -29.8361 1.00000 57 -29.8355 1.00000 58 -29.8355 1.00000 59 -29.8354 1.00000 60 -29.8349 1.00000 61 -29.8214 1.00000 62 -29.8207 1.00000 63 -14.1985 1.00000 64 -14.1369 1.00000 65 -13.8287 1.00000 66 -13.8239 1.00000 67 -13.6015 1.00000 68 -13.6015 1.00000 69 -13.5573 1.00000 70 -13.5106 1.00000 71 -13.5106 1.00000 72 -13.4598 1.00000 73 -13.3094 1.00000 74 -13.2825 1.00000 75 -13.2084 1.00000 76 -13.2009 1.00000 77 -13.1974 1.00000 78 -13.1683 1.00000 79 -13.0751 1.00000 80 -13.0751 1.00000 81 -13.0619 1.00000 82 -13.0565 1.00000 83 -13.0565 1.00000 84 -13.0188 1.00000 85 -12.9083 1.00000 86 -12.9083 1.00000 87 -12.9035 1.00000 88 -12.9035 1.00000 89 -12.8949 1.00000 90 -12.8940 1.00000 91 -12.8940 1.00000 92 -12.8785 1.00000 93 -12.8756 1.00000 94 -12.8756 1.00000 95 -1.3927 1.00000 96 -1.3442 1.00000 97 -1.3442 1.00000 98 -1.3074 1.00000 99 -1.2781 1.00000 100 -1.2458 1.00000 101 -1.2458 1.00000 102 -1.2286 1.00000 103 -1.2286 1.00000 104 -1.2265 1.00000 105 -1.2265 1.00000 106 -1.2101 1.00000 107 -1.0162 1.00000 108 -1.0162 1.00000 109 -1.0007 1.00000 110 -1.0007 1.00000 111 -0.8118 1.00000 112 -0.8019 1.00000 113 -0.7035 1.00000 114 -0.7035 1.00000 115 -0.6885 1.00000 116 -0.6885 1.00000 117 -0.6176 1.00000 118 -0.6051 1.00000 119 -0.5395 1.00000 120 -0.5319 1.00000 121 -0.4756 1.00000 122 -0.4525 1.00000 123 -0.3098 1.00000 124 -0.2284 1.00000 125 -0.2140 1.00000 126 -0.2109 1.00000 127 -0.0347 1.00000 128 -0.0347 1.00000 129 0.1187 1.00000 130 0.1187 1.00000 131 0.1400 1.00000 132 0.1400 1.00000 133 0.1516 1.00000 134 0.1516 1.00000 135 0.4435 1.00000 136 0.5718 1.00000 137 0.6289 1.00000 138 0.6396 1.00000 139 0.6396 1.00000 140 0.6562 1.00000 141 0.6562 1.00000 142 0.6886 1.00000 143 0.6899 1.00000 144 0.7151 1.00000 145 0.7151 1.00000 146 0.8150 1.00000 147 0.8150 1.00000 148 0.8359 1.00000 149 0.8359 1.00000 150 0.9581 1.00000 151 0.9696 1.00000 152 1.0051 1.00000 153 1.0559 1.00000 154 1.0676 1.00000 155 1.0676 1.00000 156 1.0676 1.00000 157 1.1662 1.00000 158 1.2115 1.00000 159 1.6398 1.00000 160 1.6738 1.00000 161 1.7188 1.00000 162 1.7207 1.00000 163 1.7645 1.00000 164 1.8692 1.00000 165 1.8847 1.00000 166 1.9492 1.00000 167 2.0275 1.00000 168 2.0275 1.00000 169 2.1439 1.00000 170 2.1440 1.00000 171 2.3059 1.00000 172 2.3103 1.00000 173 2.3127 1.00000 174 2.3440 1.00000 175 2.4469 1.00000 176 2.4856 1.00000 177 2.4972 1.00000 178 2.5340 1.00000 179 2.5479 1.00000 180 2.5720 1.00000 181 2.6327 1.00000 182 2.6671 1.00000 183 2.7136 1.00000 184 2.8000 1.00000 185 5.6094 1.00036 186 5.7375 1.00561 187 5.8180 1.01844 188 5.8373 1.02281 189 5.8633 1.02872 190 5.8680 1.02971 191 5.8856 1.03299 192 5.8939 1.03417 193 5.9306 1.03420 194 5.9868 1.00345 195 5.9986 0.98981 196 6.0250 0.94792 197 6.0342 0.92937 198 6.0537 0.88301 199 6.0774 0.81369 200 6.0893 0.77397 201 6.1216 0.65289 202 6.1911 0.36389 203 6.2409 0.18182 204 6.2662 0.10940 205 6.2971 0.04259 206 6.3638 -0.02767 207 6.4035 -0.03546 208 6.4209 -0.03441 209 6.4878 -0.02093 210 6.5226 -0.01365 211 6.6579 -0.00117 212 6.7430 -0.00014 213 6.8514 -0.00001 214 6.9280 -0.00000 215 7.0252 -0.00000 216 7.1752 -0.00000 217 7.2237 -0.00000 218 7.3363 -0.00000 219 7.9328 -0.00000 220 8.0573 -0.00000 221 8.1990 -0.00000 222 8.2637 -0.00000 223 8.5023 -0.00000 224 8.6548 -0.00000 225 9.0946 -0.00000 226 9.2147 -0.00000 227 9.8865 -0.00000 228 12.8562 0.00000 229 14.2403 0.00000 230 14.6308 0.00000 231 19.4492 0.00000 232 19.8850 0.00000 k-point 21 : 0.4167 0.0000 0.0833 band No. band energies occupation 1 -53.7392 1.00000 2 -53.7370 1.00000 3 -53.7256 1.00000 4 -53.7244 1.00000 5 -53.7228 1.00000 6 -53.7210 1.00000 7 -53.7186 1.00000 8 -53.7154 1.00000 9 -53.7119 1.00000 10 -53.7097 1.00000 11 -53.7052 1.00000 12 -53.7017 1.00000 13 -53.6985 1.00000 14 -30.2104 1.00000 15 -30.2039 1.00000 16 -30.1683 1.00000 17 -30.1683 1.00000 18 -30.1631 1.00000 19 -30.1631 1.00000 20 -30.1168 1.00000 21 -30.0935 1.00000 22 -30.0899 1.00000 23 -30.0899 1.00000 24 -30.0700 1.00000 25 -30.0700 1.00000 26 -30.0506 1.00000 27 -30.0443 1.00000 28 -29.9963 1.00000 29 -29.9660 1.00000 30 -29.9408 1.00000 31 -29.9408 1.00000 32 -29.9327 1.00000 33 -29.9327 1.00000 34 -29.9244 1.00000 35 -29.9244 1.00000 36 -29.9226 1.00000 37 -29.9206 1.00000 38 -29.9199 1.00000 39 -29.9188 1.00000 40 -29.9168 1.00000 41 -29.9168 1.00000 42 -29.9076 1.00000 43 -29.9065 1.00000 44 -29.8809 1.00000 45 -29.8642 1.00000 46 -29.8474 1.00000 47 -29.8444 1.00000 48 -29.8444 1.00000 49 -29.8429 1.00000 50 -29.8405 1.00000 51 -29.8399 1.00000 52 -29.8399 1.00000 53 -29.8370 1.00000 54 -29.8367 1.00000 55 -29.8367 1.00000 56 -29.8356 1.00000 57 -29.8356 1.00000 58 -29.8345 1.00000 59 -29.8332 1.00000 60 -29.8219 1.00000 61 -29.8207 1.00000 62 -14.2255 1.00000 63 -14.1038 1.00000 64 -13.8451 1.00000 65 -13.8287 1.00000 66 -13.6447 1.00000 67 -13.6447 1.00000 68 -13.5904 1.00000 69 -13.4641 1.00000 70 -13.4641 1.00000 71 -13.4035 1.00000 72 -13.3231 1.00000 73 -13.2696 1.00000 74 -13.2287 1.00000 75 -13.2063 1.00000 76 -13.1973 1.00000 77 -13.1486 1.00000 78 -13.0881 1.00000 79 -13.0881 1.00000 80 -13.0790 1.00000 81 -13.0513 1.00000 82 -13.0513 1.00000 83 -12.9959 1.00000 84 -12.9214 1.00000 85 -12.9214 1.00000 86 -12.9082 1.00000 87 -12.9082 1.00000 88 -12.9052 1.00000 89 -12.8863 1.00000 90 -12.8863 1.00000 91 -12.8728 1.00000 92 -12.8598 1.00000 93 -12.8598 1.00000 94 -1.4365 1.00000 95 -1.3833 1.00000 96 -1.3833 1.00000 97 -1.3453 1.00000 98 -1.2376 1.00000 99 -1.2376 1.00000 100 -1.2214 1.00000 101 -1.2214 1.00000 102 -1.2101 1.00000 103 -1.1808 1.00000 104 -1.1808 1.00000 105 -1.1526 1.00000 106 -1.0237 1.00000 107 -1.0237 1.00000 108 -0.9899 1.00000 109 -0.9899 1.00000 110 -0.8095 1.00000 111 -0.7908 1.00000 112 -0.7063 1.00000 113 -0.7063 1.00000 114 -0.6758 1.00000 115 -0.6758 1.00000 116 -0.6223 1.00000 117 -0.5975 1.00000 118 -0.5445 1.00000 119 -0.5294 1.00000 120 -0.4888 1.00000 121 -0.4444 1.00000 122 -0.3482 1.00000 123 -0.2304 1.00000 124 -0.2187 1.00000 125 -0.1911 1.00000 126 -0.1211 1.00000 127 -0.1211 1.00000 128 0.0958 1.00000 129 0.0958 1.00000 130 0.1279 1.00000 131 0.1279 1.00000 132 0.2386 1.00000 133 0.2386 1.00000 134 0.3180 1.00000 135 0.4188 1.00000 136 0.5107 1.00000 137 0.5107 1.00000 138 0.5659 1.00000 139 0.6459 1.00000 140 0.6459 1.00000 141 0.6659 1.00000 142 0.6659 1.00000 143 0.7433 1.00000 144 0.7967 1.00000 145 0.8447 1.00000 146 0.8447 1.00000 147 0.8679 1.00000 148 0.8679 1.00000 149 0.9563 1.00000 150 1.0257 1.00000 151 1.0508 1.00000 152 1.0744 1.00000 153 1.1216 1.00000 154 1.1459 1.00000 155 1.2363 1.00000 156 1.2459 1.00000 157 1.2459 1.00000 158 1.5958 1.00000 159 1.6476 1.00000 160 1.6754 1.00000 161 1.7478 1.00000 162 1.7576 1.00000 163 1.8584 1.00000 164 1.8860 1.00000 165 1.9654 1.00000 166 1.9654 1.00000 167 2.0366 1.00000 168 2.1831 1.00000 169 2.1831 1.00000 170 2.2936 1.00000 171 2.2946 1.00000 172 2.3240 1.00000 173 2.3611 1.00000 174 2.4100 1.00000 175 2.4356 1.00000 176 2.4520 1.00000 177 2.5203 1.00000 178 2.5476 1.00000 179 2.5487 1.00000 180 2.5831 1.00000 181 2.6004 1.00000 182 2.6069 1.00000 183 2.7358 1.00000 184 2.7821 1.00000 185 2.8135 1.00000 186 2.8154 1.00000 187 2.9926 1.00000 188 3.0384 1.00000 189 5.5060 1.00002 190 5.6846 1.00204 191 5.6955 1.00254 192 5.7686 1.00938 193 5.8583 1.02762 194 5.8729 1.03072 195 5.8757 1.03126 196 5.8955 1.03436 197 5.8992 1.03474 198 5.9640 1.02203 199 5.9720 1.01658 200 5.9763 1.01325 201 6.0540 0.88215 202 6.0604 0.86479 203 6.1179 0.66757 204 6.1263 0.63400 205 6.1338 0.60354 206 6.1894 0.37083 207 6.2461 0.16568 208 6.2545 0.14093 209 6.2789 0.07910 210 6.3214 0.00630 211 6.3701 -0.03017 212 6.3808 -0.03317 213 6.4229 -0.03418 214 6.4665 -0.02584 215 6.5099 -0.01612 216 6.5477 -0.00948 217 6.5915 -0.00453 218 6.6323 -0.00203 219 6.7139 -0.00031 220 6.8178 -0.00002 221 7.0592 -0.00000 222 7.1103 -0.00000 223 7.1439 -0.00000 224 7.3229 -0.00000 225 7.9724 -0.00000 226 8.3560 -0.00000 227 8.8704 -0.00000 228 12.7847 0.00000 229 12.9966 0.00000 230 18.7963 0.00000 231 18.8500 0.00000 232 19.6032 0.00000 k-point 22 : 0.3750 0.0000 0.1250 band No. band energies occupation 1 -53.7408 1.00000 2 -53.7359 1.00000 3 -53.7261 1.00000 4 -53.7239 1.00000 5 -53.7235 1.00000 6 -53.7223 1.00000 7 -53.7182 1.00000 8 -53.7166 1.00000 9 -53.7097 1.00000 10 -53.7070 1.00000 11 -53.7059 1.00000 12 -53.7016 1.00000 13 -53.6980 1.00000 14 -30.2101 1.00000 15 -30.2006 1.00000 16 -30.1691 1.00000 17 -30.1691 1.00000 18 -30.1614 1.00000 19 -30.1614 1.00000 20 -30.1258 1.00000 21 -30.0962 1.00000 22 -30.0955 1.00000 23 -30.0955 1.00000 24 -30.0662 1.00000 25 -30.0662 1.00000 26 -30.0501 1.00000 27 -30.0356 1.00000 28 -30.0045 1.00000 29 -29.9592 1.00000 30 -29.9427 1.00000 31 -29.9427 1.00000 32 -29.9307 1.00000 33 -29.9307 1.00000 34 -29.9258 1.00000 35 -29.9258 1.00000 36 -29.9228 1.00000 37 -29.9197 1.00000 38 -29.9190 1.00000 39 -29.9165 1.00000 40 -29.9141 1.00000 41 -29.9141 1.00000 42 -29.9082 1.00000 43 -29.9067 1.00000 44 -29.8841 1.00000 45 -29.8598 1.00000 46 -29.8504 1.00000 47 -29.8448 1.00000 48 -29.8448 1.00000 49 -29.8435 1.00000 50 -29.8425 1.00000 51 -29.8393 1.00000 52 -29.8393 1.00000 53 -29.8371 1.00000 54 -29.8369 1.00000 55 -29.8369 1.00000 56 -29.8359 1.00000 57 -29.8359 1.00000 58 -29.8335 1.00000 59 -29.8317 1.00000 60 -29.8225 1.00000 61 -29.8207 1.00000 62 -14.2490 1.00000 63 -14.0701 1.00000 64 -13.8740 1.00000 65 -13.8353 1.00000 66 -13.6855 1.00000 67 -13.6855 1.00000 68 -13.6089 1.00000 69 -13.4178 1.00000 70 -13.4178 1.00000 71 -13.3461 1.00000 72 -13.3367 1.00000 73 -13.2575 1.00000 74 -13.2491 1.00000 75 -13.2155 1.00000 76 -13.1975 1.00000 77 -13.1292 1.00000 78 -13.1031 1.00000 79 -13.1031 1.00000 80 -13.0909 1.00000 81 -13.0486 1.00000 82 -13.0486 1.00000 83 -12.9739 1.00000 84 -12.9342 1.00000 85 -12.9342 1.00000 86 -12.9165 1.00000 87 -12.9105 1.00000 88 -12.9105 1.00000 89 -12.8777 1.00000 90 -12.8777 1.00000 91 -12.8691 1.00000 92 -12.8444 1.00000 93 -12.8444 1.00000 94 -1.4697 1.00000 95 -1.4119 1.00000 96 -1.4119 1.00000 97 -1.3747 1.00000 98 -1.2391 1.00000 99 -1.2391 1.00000 100 -1.2148 1.00000 101 -1.2148 1.00000 102 -1.1370 1.00000 103 -1.1265 1.00000 104 -1.1265 1.00000 105 -1.0906 1.00000 106 -1.0316 1.00000 107 -1.0316 1.00000 108 -0.9710 1.00000 109 -0.9710 1.00000 110 -0.8019 1.00000 111 -0.7767 1.00000 112 -0.7068 1.00000 113 -0.7068 1.00000 114 -0.6599 1.00000 115 -0.6599 1.00000 116 -0.6259 1.00000 117 -0.5892 1.00000 118 -0.5503 1.00000 119 -0.5279 1.00000 120 -0.5021 1.00000 121 -0.4399 1.00000 122 -0.3825 1.00000 123 -0.2629 1.00000 124 -0.2307 1.00000 125 -0.2037 1.00000 126 -0.2037 1.00000 127 -0.1621 1.00000 128 0.0597 1.00000 129 0.0597 1.00000 130 0.1022 1.00000 131 0.1022 1.00000 132 0.2024 1.00000 133 0.2430 1.00000 134 0.3285 1.00000 135 0.3285 1.00000 136 0.3440 1.00000 137 0.3440 1.00000 138 0.5410 1.00000 139 0.6097 1.00000 140 0.6097 1.00000 141 0.6870 1.00000 142 0.6870 1.00000 143 0.7993 1.00000 144 0.8854 1.00000 145 0.8987 1.00000 146 0.8987 1.00000 147 0.9060 1.00000 148 0.9060 1.00000 149 0.9467 1.00000 150 1.0460 1.00000 151 1.0471 1.00000 152 1.0818 1.00000 153 1.1274 1.00000 154 1.2622 1.00000 155 1.2746 1.00000 156 1.4181 1.00000 157 1.4181 1.00000 158 1.5498 1.00000 159 1.5913 1.00000 160 1.6140 1.00000 161 1.7866 1.00000 162 1.7926 1.00000 163 1.8473 1.00000 164 1.8787 1.00000 165 1.9068 1.00000 166 1.9068 1.00000 167 2.1097 1.00000 168 2.1895 1.00000 169 2.1895 1.00000 170 2.2907 1.00000 171 2.2917 1.00000 172 2.3525 1.00000 173 2.3799 1.00000 174 2.3845 1.00000 175 2.4007 1.00000 176 2.4011 1.00000 177 2.4951 1.00000 178 2.4951 1.00000 179 2.5137 1.00000 180 2.5629 1.00000 181 2.6309 1.00000 182 2.6505 1.00000 183 2.7253 1.00000 184 2.7443 1.00000 185 2.7443 1.00000 186 2.8202 1.00000 187 2.8202 1.00000 188 3.0669 1.00000 189 3.0669 1.00000 190 5.4483 1.00000 191 5.5785 1.00016 192 5.7290 1.00483 193 5.7338 1.00526 194 5.8548 1.02683 195 5.8618 1.02840 196 5.8812 1.03227 197 5.8812 1.03227 198 5.9169 1.03541 199 5.9169 1.03541 200 5.9665 1.02046 201 5.9665 1.02046 202 6.0709 0.83419 203 6.0709 0.83419 204 6.1024 0.72717 205 6.1453 0.55568 206 6.1555 0.51261 207 6.1964 0.34250 208 6.2330 0.20759 209 6.2514 0.14978 210 6.2668 0.10796 211 6.2706 0.09850 212 6.3580 -0.02488 213 6.3586 -0.02520 214 6.3619 -0.02683 215 6.3660 -0.02863 216 6.3698 -0.03007 217 6.4035 -0.03546 218 6.4655 -0.02606 219 6.5480 -0.00944 220 6.5651 -0.00717 221 6.6038 -0.00360 222 6.6527 -0.00132 223 6.7556 -0.00010 224 6.9918 -0.00000 225 8.4739 -0.00000 226 8.5857 -0.00000 227 13.0786 0.00000 228 13.2146 0.00000 229 14.7311 0.00000 230 18.6367 0.00000 231 18.9348 0.00000 232 19.8392 0.00000 k-point 23 : 0.3333 0.0000 0.1667 band No. band energies occupation 1 -53.7398 1.00000 2 -53.7353 1.00000 3 -53.7265 1.00000 4 -53.7254 1.00000 5 -53.7226 1.00000 6 -53.7204 1.00000 7 -53.7166 1.00000 8 -53.7123 1.00000 9 -53.7090 1.00000 10 -53.7066 1.00000 11 -53.7049 1.00000 12 -53.6972 1.00000 13 -30.2089 1.00000 14 -30.1968 1.00000 15 -30.1696 1.00000 16 -30.1696 1.00000 17 -30.1595 1.00000 18 -30.1595 1.00000 19 -30.1345 1.00000 20 -30.1017 1.00000 21 -30.1011 1.00000 22 -30.1011 1.00000 23 -30.0632 1.00000 24 -30.0632 1.00000 25 -30.0502 1.00000 26 -30.0246 1.00000 27 -30.0126 1.00000 28 -29.9528 1.00000 29 -29.9445 1.00000 30 -29.9445 1.00000 31 -29.9286 1.00000 32 -29.9286 1.00000 33 -29.9274 1.00000 34 -29.9274 1.00000 35 -29.9229 1.00000 36 -29.9185 1.00000 37 -29.9180 1.00000 38 -29.9137 1.00000 39 -29.9112 1.00000 40 -29.9112 1.00000 41 -29.9089 1.00000 42 -29.9072 1.00000 43 -29.8868 1.00000 44 -29.8574 1.00000 45 -29.8523 1.00000 46 -29.8449 1.00000 47 -29.8449 1.00000 48 -29.8446 1.00000 49 -29.8445 1.00000 50 -29.8404 1.00000 51 -29.8404 1.00000 52 -29.8369 1.00000 53 -29.8365 1.00000 54 -29.8365 1.00000 55 -29.8357 1.00000 56 -29.8357 1.00000 57 -29.8324 1.00000 58 -29.8302 1.00000 59 -29.8232 1.00000 60 -29.8210 1.00000 61 -14.2686 1.00000 62 -14.0367 1.00000 63 -13.9133 1.00000 64 -13.8427 1.00000 65 -13.7234 1.00000 66 -13.7234 1.00000 67 -13.6143 1.00000 68 -13.3723 1.00000 69 -13.3723 1.00000 70 -13.3503 1.00000 71 -13.2896 1.00000 72 -13.2691 1.00000 73 -13.2462 1.00000 74 -13.2288 1.00000 75 -13.1975 1.00000 76 -13.1191 1.00000 77 -13.1191 1.00000 78 -13.1099 1.00000 79 -13.0970 1.00000 80 -13.0480 1.00000 81 -13.0480 1.00000 82 -12.9537 1.00000 83 -12.9458 1.00000 84 -12.9458 1.00000 85 -12.9288 1.00000 86 -12.9117 1.00000 87 -12.9117 1.00000 88 -12.8685 1.00000 89 -12.8685 1.00000 90 -12.8676 1.00000 91 -12.8301 1.00000 92 -12.8301 1.00000 93 -1.4911 1.00000 94 -1.4291 1.00000 95 -1.4291 1.00000 96 -1.3952 1.00000 97 -1.2407 1.00000 98 -1.2407 1.00000 99 -1.2065 1.00000 100 -1.2065 1.00000 101 -1.0865 1.00000 102 -1.0865 1.00000 103 -1.0609 1.00000 104 -1.0398 1.00000 105 -1.0398 1.00000 106 -1.0254 1.00000 107 -0.9345 1.00000 108 -0.9345 1.00000 109 -0.7895 1.00000 110 -0.7603 1.00000 111 -0.7056 1.00000 112 -0.7056 1.00000 113 -0.6411 1.00000 114 -0.6411 1.00000 115 -0.6284 1.00000 116 -0.5805 1.00000 117 -0.5567 1.00000 118 -0.5271 1.00000 119 -0.5151 1.00000 120 -0.4428 1.00000 121 -0.4089 1.00000 122 -0.3164 1.00000 123 -0.2816 1.00000 124 -0.2816 1.00000 125 -0.2461 1.00000 126 -0.1493 1.00000 127 0.0176 1.00000 128 0.0176 1.00000 129 0.0468 1.00000 130 0.0468 1.00000 131 0.0729 1.00000 132 0.1050 1.00000 133 0.2064 1.00000 134 0.2064 1.00000 135 0.4172 1.00000 136 0.4172 1.00000 137 0.5369 1.00000 138 0.5659 1.00000 139 0.5659 1.00000 140 0.7184 1.00000 141 0.7184 1.00000 142 0.8556 1.00000 143 0.9412 1.00000 144 0.9479 1.00000 145 0.9479 1.00000 146 0.9543 1.00000 147 0.9675 1.00000 148 0.9675 1.00000 149 1.0413 1.00000 150 1.0681 1.00000 151 1.0899 1.00000 152 1.1113 1.00000 153 1.2895 1.00000 154 1.4147 1.00000 155 1.5025 1.00000 156 1.5136 1.00000 157 1.5717 1.00000 158 1.5810 1.00000 159 1.5810 1.00000 160 1.8263 1.00000 161 1.8351 1.00000 162 1.8355 1.00000 163 1.8541 1.00000 164 1.8541 1.00000 165 1.8581 1.00000 166 2.1457 1.00000 167 2.1457 1.00000 168 2.1570 1.00000 169 2.2893 1.00000 170 2.2921 1.00000 171 2.3415 1.00000 172 2.3550 1.00000 173 2.3686 1.00000 174 2.4039 1.00000 175 2.4057 1.00000 176 2.4741 1.00000 177 2.4812 1.00000 178 2.5132 1.00000 179 2.5347 1.00000 180 2.6727 1.00000 181 2.6894 1.00000 182 2.7064 1.00000 183 2.7650 1.00000 184 2.8336 1.00000 185 5.4278 1.00000 186 5.5862 1.00020 187 5.7561 1.00769 188 5.7848 1.01195 189 5.8808 1.03218 190 5.9044 1.03516 191 5.9126 1.03545 192 5.9391 1.03247 193 5.9497 1.02911 194 5.9559 1.02640 195 6.0423 0.91114 196 6.0845 0.79035 197 6.1480 0.54435 198 6.1748 0.43114 199 6.2211 0.24871 200 6.2671 0.10710 201 6.3175 0.01125 202 6.3255 0.00153 203 6.3907 -0.03478 204 6.4011 -0.03544 205 6.4039 -0.03546 206 6.4193 -0.03459 207 6.5255 -0.01312 208 6.5571 -0.00817 209 6.6069 -0.00338 210 6.7126 -0.00032 211 6.9010 -0.00000 212 7.0110 -0.00000 213 7.0711 -0.00000 214 7.1419 -0.00000 215 7.2504 -0.00000 216 7.4188 -0.00000 217 7.5516 -0.00000 218 8.0098 -0.00000 219 8.3107 -0.00000 220 8.4300 -0.00000 221 8.5337 -0.00000 222 8.5474 -0.00000 223 8.7083 -0.00000 224 8.8460 -0.00000 225 12.6131 0.00000 226 13.8569 0.00000 227 14.0130 0.00000 228 14.9727 0.00000 229 19.2398 0.00000 230 19.3604 0.00000 231 19.6351 0.00000 232 19.8531 0.00000 k-point 24 : 0.2917 0.0000 0.2083 band No. band energies occupation 1 -53.7401 1.00000 2 -53.7341 1.00000 3 -53.7277 1.00000 4 -53.7272 1.00000 5 -53.7255 1.00000 6 -53.7237 1.00000 7 -53.7195 1.00000 8 -53.7171 1.00000 9 -53.7090 1.00000 10 -53.7084 1.00000 11 -53.7072 1.00000 12 -53.7053 1.00000 13 -53.7012 1.00000 14 -53.6949 1.00000 15 -30.2068 1.00000 16 -30.1927 1.00000 17 -30.1700 1.00000 18 -30.1700 1.00000 19 -30.1574 1.00000 20 -30.1574 1.00000 21 -30.1424 1.00000 22 -30.1089 1.00000 23 -30.1067 1.00000 24 -30.1067 1.00000 25 -30.0608 1.00000 26 -30.0608 1.00000 27 -30.0507 1.00000 28 -30.0207 1.00000 29 -30.0123 1.00000 30 -29.9468 1.00000 31 -29.9458 1.00000 32 -29.9458 1.00000 33 -29.9291 1.00000 34 -29.9291 1.00000 35 -29.9263 1.00000 36 -29.9263 1.00000 37 -29.9228 1.00000 38 -29.9172 1.00000 39 -29.9170 1.00000 40 -29.9104 1.00000 41 -29.9096 1.00000 42 -29.9081 1.00000 43 -29.9081 1.00000 44 -29.9079 1.00000 45 -29.8889 1.00000 46 -29.8610 1.00000 47 -29.8493 1.00000 48 -29.8465 1.00000 49 -29.8461 1.00000 50 -29.8447 1.00000 51 -29.8447 1.00000 52 -29.8422 1.00000 53 -29.8422 1.00000 54 -29.8371 1.00000 55 -29.8371 1.00000 56 -29.8365 1.00000 57 -29.8341 1.00000 58 -29.8341 1.00000 59 -29.8314 1.00000 60 -29.8290 1.00000 61 -29.8239 1.00000 62 -29.8214 1.00000 63 -14.2838 1.00000 64 -14.0045 1.00000 65 -13.9588 1.00000 66 -13.8502 1.00000 67 -13.7581 1.00000 68 -13.7581 1.00000 69 -13.6103 1.00000 70 -13.3638 1.00000 71 -13.3284 1.00000 72 -13.3284 1.00000 73 -13.2883 1.00000 74 -13.2449 1.00000 75 -13.2369 1.00000 76 -13.2361 1.00000 77 -13.1954 1.00000 78 -13.1353 1.00000 79 -13.1353 1.00000 80 -13.0979 1.00000 81 -13.0909 1.00000 82 -13.0492 1.00000 83 -13.0492 1.00000 84 -12.9561 1.00000 85 -12.9561 1.00000 86 -12.9416 1.00000 87 -12.9360 1.00000 88 -12.9121 1.00000 89 -12.9121 1.00000 90 -12.8683 1.00000 91 -12.8588 1.00000 92 -12.8588 1.00000 93 -12.8174 1.00000 94 -12.8174 1.00000 95 -1.5000 1.00000 96 -1.4340 1.00000 97 -1.4340 1.00000 98 -1.4059 1.00000 99 -1.2422 1.00000 100 -1.2422 1.00000 101 -1.1964 1.00000 102 -1.1964 1.00000 103 -1.0659 1.00000 104 -1.0659 1.00000 105 -1.0481 1.00000 106 -1.0481 1.00000 107 -0.9835 1.00000 108 -0.9585 1.00000 109 -0.8775 1.00000 110 -0.8775 1.00000 111 -0.7739 1.00000 112 -0.7423 1.00000 113 -0.7043 1.00000 114 -0.7043 1.00000 115 -0.6297 1.00000 116 -0.6199 1.00000 117 -0.6199 1.00000 118 -0.5716 1.00000 119 -0.5635 1.00000 120 -0.5283 1.00000 121 -0.5270 1.00000 122 -0.4590 1.00000 123 -0.4215 1.00000 124 -0.3908 1.00000 125 -0.3542 1.00000 126 -0.3542 1.00000 127 -0.2644 1.00000 128 -0.1789 1.00000 129 -0.0682 1.00000 130 -0.0682 1.00000 131 -0.0633 1.00000 132 -0.0270 1.00000 133 -0.0270 1.00000 134 0.0294 1.00000 135 0.1360 1.00000 136 0.1360 1.00000 137 0.5042 1.00000 138 0.5042 1.00000 139 0.5151 1.00000 140 0.5151 1.00000 141 0.5561 1.00000 142 0.7580 1.00000 143 0.7580 1.00000 144 0.9113 1.00000 145 0.9400 1.00000 146 0.9916 1.00000 147 0.9916 1.00000 148 1.0052 1.00000 149 1.0364 1.00000 150 1.0448 1.00000 151 1.0448 1.00000 152 1.0880 1.00000 153 1.0978 1.00000 154 1.0983 1.00000 155 1.3180 1.00000 156 1.4437 1.00000 157 1.4547 1.00000 158 1.5217 1.00000 159 1.5403 1.00000 160 1.7315 1.00000 161 1.7315 1.00000 162 1.8088 1.00000 163 1.8088 1.00000 164 1.8204 1.00000 165 1.8209 1.00000 166 1.8592 1.00000 167 1.8909 1.00000 168 2.0581 1.00000 169 2.0581 1.00000 170 2.1782 1.00000 171 2.2752 1.00000 172 2.2868 1.00000 173 2.2946 1.00000 174 2.3350 1.00000 175 2.3399 1.00000 176 2.4129 1.00000 177 2.4794 1.00000 178 2.4822 1.00000 179 2.4921 1.00000 180 2.5195 1.00000 181 2.5645 1.00000 182 2.6092 1.00000 183 2.7022 1.00000 184 2.7464 1.00000 185 2.7782 1.00000 186 5.4533 1.00000 187 5.6648 1.00133 188 5.6866 1.00212 189 5.7912 1.01307 190 5.9137 1.03546 191 5.9375 1.03286 192 5.9564 1.02618 193 5.9789 1.01104 194 5.9924 0.99737 195 6.0406 0.91514 196 6.0480 0.89734 197 6.1643 0.47534 198 6.1865 0.38266 199 6.2286 0.22255 200 6.2591 0.12803 201 6.2671 0.10710 202 6.2913 0.05315 203 6.3153 0.01406 204 6.3847 -0.03394 205 6.4283 -0.03345 206 6.4634 -0.02653 207 6.4721 -0.02454 208 6.5194 -0.01426 209 6.6123 -0.00305 210 6.6723 -0.00085 211 6.8125 -0.00002 212 7.0298 -0.00000 213 7.0417 -0.00000 214 7.0858 -0.00000 215 7.1132 -0.00000 216 7.2496 -0.00000 217 7.3395 -0.00000 218 7.4869 -0.00000 219 7.9286 -0.00000 220 8.1866 -0.00000 221 8.4171 -0.00000 222 8.5126 -0.00000 223 8.5494 -0.00000 224 8.5708 -0.00000 225 8.8345 -0.00000 226 8.8521 -0.00000 227 14.0249 0.00000 228 14.4314 0.00000 229 14.6959 0.00000 230 14.8082 0.00000 231 18.9324 0.00000 232 19.6394 0.00000 k-point 25 : 0.2500 0.0000 0.2500 band No. band energies occupation 1 -53.7414 1.00000 2 -53.7321 1.00000 3 -53.7283 1.00000 4 -53.7277 1.00000 5 -53.7266 1.00000 6 -53.7231 1.00000 7 -53.7184 1.00000 8 -53.7139 1.00000 9 -53.7093 1.00000 10 -53.7084 1.00000 11 -53.7071 1.00000 12 -53.7038 1.00000 13 -53.7009 1.00000 14 -53.6967 1.00000 15 -30.2039 1.00000 16 -30.1883 1.00000 17 -30.1703 1.00000 18 -30.1703 1.00000 19 -30.1552 1.00000 20 -30.1552 1.00000 21 -30.1496 1.00000 22 -30.1170 1.00000 23 -30.1120 1.00000 24 -30.1120 1.00000 25 -30.0590 1.00000 26 -30.0590 1.00000 27 -30.0517 1.00000 28 -30.0286 1.00000 29 -29.9993 1.00000 30 -29.9468 1.00000 31 -29.9468 1.00000 32 -29.9413 1.00000 33 -29.9310 1.00000 34 -29.9310 1.00000 35 -29.9238 1.00000 36 -29.9238 1.00000 37 -29.9224 1.00000 38 -29.9161 1.00000 39 -29.9160 1.00000 40 -29.9104 1.00000 41 -29.9089 1.00000 42 -29.9069 1.00000 43 -29.9051 1.00000 44 -29.9051 1.00000 45 -29.8905 1.00000 46 -29.8669 1.00000 47 -29.8485 1.00000 48 -29.8479 1.00000 49 -29.8453 1.00000 50 -29.8444 1.00000 51 -29.8444 1.00000 52 -29.8443 1.00000 53 -29.8443 1.00000 54 -29.8379 1.00000 55 -29.8379 1.00000 56 -29.8358 1.00000 57 -29.8325 1.00000 58 -29.8325 1.00000 59 -29.8304 1.00000 60 -29.8280 1.00000 61 -29.8247 1.00000 62 -29.8220 1.00000 63 -14.2940 1.00000 64 -14.0066 1.00000 65 -13.9744 1.00000 66 -13.8571 1.00000 67 -13.7889 1.00000 68 -13.7889 1.00000 69 -13.6003 1.00000 70 -13.3779 1.00000 71 -13.3059 1.00000 72 -13.2868 1.00000 73 -13.2868 1.00000 74 -13.2624 1.00000 75 -13.2272 1.00000 76 -13.2066 1.00000 77 -13.1740 1.00000 78 -13.1510 1.00000 79 -13.1510 1.00000 80 -13.0949 1.00000 81 -13.0720 1.00000 82 -13.0522 1.00000 83 -13.0522 1.00000 84 -12.9651 1.00000 85 -12.9651 1.00000 86 -12.9549 1.00000 87 -12.9216 1.00000 88 -12.9119 1.00000 89 -12.9119 1.00000 90 -12.8711 1.00000 91 -12.8491 1.00000 92 -12.8491 1.00000 93 -12.8070 1.00000 94 -12.8070 1.00000 95 -1.4958 1.00000 96 -1.4260 1.00000 97 -1.4260 1.00000 98 -1.4065 1.00000 99 -1.2437 1.00000 100 -1.2437 1.00000 101 -1.1847 1.00000 102 -1.1847 1.00000 103 -1.0579 1.00000 104 -1.0579 1.00000 105 -1.0565 1.00000 106 -1.0565 1.00000 107 -0.9069 1.00000 108 -0.8916 1.00000 109 -0.8093 1.00000 110 -0.8093 1.00000 111 -0.7601 1.00000 112 -0.7232 1.00000 113 -0.7051 1.00000 114 -0.7051 1.00000 115 -0.6300 1.00000 116 -0.5973 1.00000 117 -0.5973 1.00000 118 -0.5706 1.00000 119 -0.5627 1.00000 120 -0.5453 1.00000 121 -0.5274 1.00000 122 -0.4816 1.00000 123 -0.4752 1.00000 124 -0.4274 1.00000 125 -0.4216 1.00000 126 -0.4216 1.00000 127 -0.2950 1.00000 128 -0.2856 1.00000 129 -0.2086 1.00000 130 -0.2086 1.00000 131 -0.1149 1.00000 132 -0.0716 1.00000 133 -0.0716 1.00000 134 -0.0286 1.00000 135 0.1056 1.00000 136 0.1056 1.00000 137 0.4590 1.00000 138 0.4590 1.00000 139 0.5893 1.00000 140 0.5893 1.00000 141 0.5986 1.00000 142 0.8038 1.00000 143 0.8038 1.00000 144 0.9430 1.00000 145 0.9655 1.00000 146 1.0309 1.00000 147 1.0348 1.00000 148 1.0348 1.00000 149 1.0421 1.00000 150 1.0876 1.00000 151 1.1057 1.00000 152 1.1071 1.00000 153 1.1263 1.00000 154 1.1263 1.00000 155 1.3478 1.00000 156 1.3824 1.00000 157 1.4075 1.00000 158 1.4666 1.00000 159 1.6501 1.00000 160 1.7635 1.00000 161 1.7705 1.00000 162 1.7705 1.00000 163 1.8031 1.00000 164 1.8625 1.00000 165 1.8625 1.00000 166 1.8917 1.00000 167 1.9466 1.00000 168 1.9507 1.00000 169 1.9507 1.00000 170 2.1826 1.00000 171 2.2080 1.00000 172 2.2845 1.00000 173 2.2948 1.00000 174 2.3173 1.00000 175 2.3175 1.00000 176 2.4017 1.00000 177 2.4911 1.00000 178 2.4924 1.00000 179 2.4993 1.00000 180 2.5101 1.00000 181 2.5287 1.00000 182 2.5441 1.00000 183 2.5907 1.00000 184 2.7571 1.00000 185 2.8132 1.00000 186 2.8257 1.00000 187 3.0268 1.00000 188 5.2654 1.00000 189 5.4050 1.00000 190 5.5217 1.00003 191 5.6620 1.00125 192 5.9208 1.03524 193 5.9417 1.03178 194 5.9529 1.02780 195 5.9866 1.00369 196 6.0240 0.94979 197 6.0308 0.93645 198 6.0376 0.92189 199 6.1368 0.59099 200 6.2258 0.23230 201 6.2393 0.18708 202 6.2624 0.11933 203 6.3106 0.02063 204 6.3122 0.01839 205 6.3581 -0.02493 206 6.3630 -0.02734 207 6.4072 -0.03540 208 6.4285 -0.03342 209 6.4763 -0.02355 210 6.5021 -0.01776 211 6.5759 -0.00597 212 6.6565 -0.00121 213 6.6991 -0.00044 214 6.8805 -0.00000 215 6.9416 -0.00000 216 7.0267 -0.00000 217 7.1946 -0.00000 218 7.3373 -0.00000 219 7.4204 -0.00000 220 7.6081 -0.00000 221 7.9099 -0.00000 222 8.2055 -0.00000 223 8.2432 -0.00000 224 8.7414 -0.00000 225 8.9048 -0.00000 226 8.9464 -0.00000 227 13.2970 0.00000 228 13.8424 0.00000 229 13.8800 0.00000 230 14.7264 0.00000 231 19.2358 0.00000 232 20.1562 0.00000 k-point 26 : 0.2083 0.0000 0.2917 band No. band energies occupation 1 -53.7404 1.00000 2 -53.7309 1.00000 3 -53.7294 1.00000 4 -53.7281 1.00000 5 -53.7250 1.00000 6 -53.7220 1.00000 7 -53.7163 1.00000 8 -53.7143 1.00000 9 -53.7083 1.00000 10 -53.7062 1.00000 11 -53.7048 1.00000 12 -53.7015 1.00000 13 -53.6985 1.00000 14 -30.2000 1.00000 15 -30.1839 1.00000 16 -30.1704 1.00000 17 -30.1704 1.00000 18 -30.1557 1.00000 19 -30.1529 1.00000 20 -30.1529 1.00000 21 -30.1257 1.00000 22 -30.1171 1.00000 23 -30.1171 1.00000 24 -30.0579 1.00000 25 -30.0579 1.00000 26 -30.0528 1.00000 27 -30.0360 1.00000 28 -29.9861 1.00000 29 -29.9474 1.00000 30 -29.9474 1.00000 31 -29.9363 1.00000 32 -29.9330 1.00000 33 -29.9330 1.00000 34 -29.9219 1.00000 35 -29.9211 1.00000 36 -29.9211 1.00000 37 -29.9153 1.00000 38 -29.9151 1.00000 39 -29.9110 1.00000 40 -29.9100 1.00000 41 -29.9034 1.00000 42 -29.9021 1.00000 43 -29.9021 1.00000 44 -29.8916 1.00000 45 -29.8738 1.00000 46 -29.8504 1.00000 47 -29.8498 1.00000 48 -29.8469 1.00000 49 -29.8469 1.00000 50 -29.8438 1.00000 51 -29.8438 1.00000 52 -29.8414 1.00000 53 -29.8386 1.00000 54 -29.8386 1.00000 55 -29.8349 1.00000 56 -29.8310 1.00000 57 -29.8310 1.00000 58 -29.8295 1.00000 59 -29.8272 1.00000 60 -29.8254 1.00000 61 -29.8228 1.00000 62 -14.2991 1.00000 63 -14.0540 1.00000 64 -13.9471 1.00000 65 -13.8634 1.00000 66 -13.8157 1.00000 67 -13.8157 1.00000 68 -13.5864 1.00000 69 -13.3930 1.00000 70 -13.3209 1.00000 71 -13.2798 1.00000 72 -13.2480 1.00000 73 -13.2480 1.00000 74 -13.2195 1.00000 75 -13.2030 1.00000 76 -13.1654 1.00000 77 -13.1654 1.00000 78 -13.1296 1.00000 79 -13.0890 1.00000 80 -13.0567 1.00000 81 -13.0567 1.00000 82 -13.0536 1.00000 83 -12.9728 1.00000 84 -12.9728 1.00000 85 -12.9686 1.00000 86 -12.9114 1.00000 87 -12.9114 1.00000 88 -12.9110 1.00000 89 -12.8761 1.00000 90 -12.8393 1.00000 91 -12.8393 1.00000 92 -12.7990 1.00000 93 -12.7990 1.00000 94 -1.4779 1.00000 95 -1.4048 1.00000 96 -1.4048 1.00000 97 -1.3966 1.00000 98 -1.2450 1.00000 99 -1.2450 1.00000 100 -1.1717 1.00000 101 -1.1717 1.00000 102 -1.0650 1.00000 103 -1.0650 1.00000 104 -1.0557 1.00000 105 -1.0557 1.00000 106 -0.8332 1.00000 107 -0.8265 1.00000 108 -0.7629 1.00000 109 -0.7389 1.00000 110 -0.7389 1.00000 111 -0.7132 1.00000 112 -0.7132 1.00000 113 -0.7034 1.00000 114 -0.6292 1.00000 115 -0.5822 1.00000 116 -0.5779 1.00000 117 -0.5738 1.00000 118 -0.5738 1.00000 119 -0.5544 1.00000 120 -0.5458 1.00000 121 -0.5282 1.00000 122 -0.5039 1.00000 123 -0.4848 1.00000 124 -0.4848 1.00000 125 -0.4332 1.00000 126 -0.4151 1.00000 127 -0.3387 1.00000 128 -0.3387 1.00000 129 -0.3092 1.00000 130 -0.1425 1.00000 131 -0.1143 1.00000 132 -0.1143 1.00000 133 -0.0766 1.00000 134 0.0891 1.00000 135 0.0891 1.00000 136 0.3999 1.00000 137 0.3999 1.00000 138 0.6615 1.00000 139 0.6734 1.00000 140 0.6734 1.00000 141 0.8540 1.00000 142 0.8540 1.00000 143 0.9499 1.00000 144 1.0166 1.00000 145 1.0248 1.00000 146 1.0697 1.00000 147 1.0746 1.00000 148 1.0746 1.00000 149 1.0810 1.00000 150 1.1158 1.00000 151 1.1208 1.00000 152 1.2089 1.00000 153 1.2089 1.00000 154 1.3308 1.00000 155 1.3618 1.00000 156 1.3792 1.00000 157 1.4097 1.00000 158 1.6885 1.00000 159 1.7376 1.00000 160 1.7376 1.00000 161 1.7381 1.00000 162 1.7856 1.00000 163 1.8151 1.00000 164 1.8151 1.00000 165 1.9242 1.00000 166 1.9930 1.00000 167 1.9930 1.00000 168 1.9962 1.00000 169 2.1484 1.00000 170 2.1773 1.00000 171 2.2822 1.00000 172 2.2921 1.00000 173 2.3008 1.00000 174 2.3041 1.00000 175 2.3688 1.00000 176 2.4618 1.00000 177 2.4618 1.00000 178 2.4961 1.00000 179 2.5031 1.00000 180 2.5039 1.00000 181 2.5039 1.00000 182 2.6551 1.00000 183 2.7645 1.00000 184 2.8430 1.00000 185 2.8606 1.00000 186 2.8967 1.00000 187 2.8967 1.00000 188 3.0588 1.00000 189 3.0588 1.00000 190 5.1780 1.00000 191 5.2527 1.00000 192 5.5156 1.00003 193 5.6039 1.00031 194 5.8992 1.03474 195 5.9329 1.03381 196 5.9491 1.02934 197 5.9491 1.02934 198 6.0504 0.89139 199 6.0504 0.89139 200 6.0754 0.82023 201 6.0754 0.82023 202 6.2091 0.29307 203 6.2091 0.29307 204 6.2273 0.22712 205 6.2651 0.11228 206 6.2752 0.08734 207 6.3124 0.01810 208 6.3327 -0.00606 209 6.3487 -0.01927 210 6.3724 -0.03094 211 6.3724 -0.03094 212 6.3837 -0.03374 213 6.3838 -0.03377 214 6.3838 -0.03377 215 6.3983 -0.03535 216 6.4828 -0.02207 217 6.4839 -0.02181 218 6.4839 -0.02180 219 6.5173 -0.01465 220 6.5174 -0.01463 221 6.5885 -0.00478 222 6.6113 -0.00311 223 6.6124 -0.00304 224 6.8792 -0.00000 225 6.9612 -0.00000 226 7.1279 -0.00000 227 7.2383 -0.00000 228 8.7510 -0.00000 229 9.9096 -0.00000 230 18.8079 0.00000 231 19.2618 0.00000 232 19.9964 0.00000 k-point 27 : 0.1667 0.0000 0.3333 band No. band energies occupation 1 -53.7399 1.00000 2 -53.7309 1.00000 3 -53.7305 1.00000 4 -53.7278 1.00000 5 -53.7262 1.00000 6 -53.7229 1.00000 7 -53.7177 1.00000 8 -53.7151 1.00000 9 -53.7102 1.00000 10 -53.7070 1.00000 11 -53.7038 1.00000 12 -53.7019 1.00000 13 -53.6989 1.00000 14 -30.1954 1.00000 15 -30.1797 1.00000 16 -30.1704 1.00000 17 -30.1704 1.00000 18 -30.1609 1.00000 19 -30.1503 1.00000 20 -30.1503 1.00000 21 -30.1347 1.00000 22 -30.1220 1.00000 23 -30.1220 1.00000 24 -30.0572 1.00000 25 -30.0572 1.00000 26 -30.0540 1.00000 27 -30.0427 1.00000 28 -29.9728 1.00000 29 -29.9474 1.00000 30 -29.9474 1.00000 31 -29.9352 1.00000 32 -29.9352 1.00000 33 -29.9317 1.00000 34 -29.9212 1.00000 35 -29.9185 1.00000 36 -29.9185 1.00000 37 -29.9149 1.00000 38 -29.9143 1.00000 39 -29.9116 1.00000 40 -29.9112 1.00000 41 -29.9000 1.00000 42 -29.8993 1.00000 43 -29.8993 1.00000 44 -29.8923 1.00000 45 -29.8817 1.00000 46 -29.8522 1.00000 47 -29.8518 1.00000 48 -29.8495 1.00000 49 -29.8495 1.00000 50 -29.8432 1.00000 51 -29.8432 1.00000 52 -29.8393 1.00000 53 -29.8393 1.00000 54 -29.8379 1.00000 55 -29.8338 1.00000 56 -29.8297 1.00000 57 -29.8297 1.00000 58 -29.8288 1.00000 59 -29.8267 1.00000 60 -29.8260 1.00000 61 -29.8237 1.00000 62 -14.2988 1.00000 63 -14.0994 1.00000 64 -13.9235 1.00000 65 -13.8688 1.00000 66 -13.8380 1.00000 67 -13.8380 1.00000 68 -13.5698 1.00000 69 -13.4098 1.00000 70 -13.3324 1.00000 71 -13.2962 1.00000 72 -13.2133 1.00000 73 -13.2126 1.00000 74 -13.2126 1.00000 75 -13.2024 1.00000 76 -13.1780 1.00000 77 -13.1780 1.00000 78 -13.0870 1.00000 79 -13.0810 1.00000 80 -13.0629 1.00000 81 -13.0629 1.00000 82 -13.0359 1.00000 83 -12.9824 1.00000 84 -12.9791 1.00000 85 -12.9791 1.00000 86 -12.9108 1.00000 87 -12.9108 1.00000 88 -12.9046 1.00000 89 -12.8830 1.00000 90 -12.8298 1.00000 91 -12.8298 1.00000 92 -12.7937 1.00000 93 -12.7937 1.00000 94 -1.4463 1.00000 95 -1.3763 1.00000 96 -1.3703 1.00000 97 -1.3703 1.00000 98 -1.2462 1.00000 99 -1.2462 1.00000 100 -1.1579 1.00000 101 -1.1579 1.00000 102 -1.0736 1.00000 103 -1.0736 1.00000 104 -1.0561 1.00000 105 -1.0561 1.00000 106 -0.8064 1.00000 107 -0.7654 1.00000 108 -0.7646 1.00000 109 -0.7407 1.00000 110 -0.7407 1.00000 111 -0.6832 1.00000 112 -0.6726 1.00000 113 -0.6726 1.00000 114 -0.6721 1.00000 115 -0.6274 1.00000 116 -0.5851 1.00000 117 -0.5719 1.00000 118 -0.5506 1.00000 119 -0.5506 1.00000 120 -0.5469 1.00000 121 -0.5425 1.00000 122 -0.5425 1.00000 123 -0.5292 1.00000 124 -0.5251 1.00000 125 -0.4751 1.00000 126 -0.4402 1.00000 127 -0.4393 1.00000 128 -0.4393 1.00000 129 -0.3353 1.00000 130 -0.1703 1.00000 131 -0.1536 1.00000 132 -0.1536 1.00000 133 -0.1204 1.00000 134 0.0817 1.00000 135 0.0817 1.00000 136 0.3400 1.00000 137 0.3400 1.00000 138 0.7406 1.00000 139 0.7569 1.00000 140 0.7569 1.00000 141 0.9065 1.00000 142 0.9065 1.00000 143 0.9601 1.00000 144 1.0180 1.00000 145 1.0626 1.00000 146 1.0785 1.00000 147 1.0919 1.00000 148 1.1084 1.00000 149 1.1084 1.00000 150 1.1242 1.00000 151 1.1327 1.00000 152 1.2894 1.00000 153 1.2900 1.00000 154 1.2900 1.00000 155 1.3190 1.00000 156 1.3545 1.00000 157 1.4120 1.00000 158 1.5989 1.00000 159 1.6877 1.00000 160 1.6877 1.00000 161 1.7076 1.00000 162 1.7076 1.00000 163 1.7366 1.00000 164 1.8350 1.00000 165 1.9566 1.00000 166 2.0353 1.00000 167 2.0915 1.00000 168 2.0915 1.00000 169 2.1024 1.00000 170 2.1657 1.00000 171 2.2804 1.00000 172 2.2872 1.00000 173 2.2894 1.00000 174 2.2938 1.00000 175 2.3187 1.00000 176 2.4012 1.00000 177 2.4012 1.00000 178 2.5019 1.00000 179 2.5087 1.00000 180 2.5139 1.00000 181 2.5139 1.00000 182 2.7382 1.00000 183 2.8016 1.00000 184 2.8867 1.00000 185 2.9021 1.00000 186 2.9042 1.00000 187 2.9042 1.00000 188 3.0358 1.00000 189 3.0358 1.00000 190 5.1029 1.00000 191 5.1862 1.00000 192 5.4777 1.00001 193 5.5727 1.00014 194 5.9272 1.03467 195 5.9468 1.03016 196 5.9581 1.02533 197 5.9581 1.02533 198 6.0984 0.74183 199 6.0984 0.74180 200 6.1269 0.63178 201 6.1269 0.63177 202 6.2395 0.18640 203 6.2395 0.18640 204 6.2559 0.13700 205 6.2803 0.07591 206 6.2844 0.06701 207 6.3107 0.02048 208 6.3493 -0.01971 209 6.3746 -0.03159 210 6.3747 -0.03162 211 6.3844 -0.03388 212 6.3848 -0.03395 213 6.3857 -0.03410 214 6.3923 -0.03495 215 6.4512 -0.02923 216 6.4603 -0.02725 217 6.4605 -0.02720 218 6.4926 -0.01984 219 6.4933 -0.01968 220 6.5003 -0.01815 221 6.6064 -0.00342 222 6.7193 -0.00027 223 6.9146 -0.00000 224 6.9709 -0.00000 225 7.1498 -0.00000 226 11.9037 0.00000 227 13.8383 0.00000 228 14.9830 0.00000 229 15.2566 0.00000 230 18.7233 0.00000 231 19.3656 0.00000 232 20.1618 0.00000 k-point 28 : 0.1250 0.0000 0.3750 band No. band energies occupation 1 -53.7397 1.00000 2 -53.7311 1.00000 3 -53.7291 1.00000 4 -53.7267 1.00000 5 -53.7261 1.00000 6 -53.7199 1.00000 7 -53.7161 1.00000 8 -53.7136 1.00000 9 -53.7083 1.00000 10 -53.7050 1.00000 11 -53.7023 1.00000 12 -53.7017 1.00000 13 -30.1899 1.00000 14 -30.1759 1.00000 15 -30.1704 1.00000 16 -30.1704 1.00000 17 -30.1650 1.00000 18 -30.1476 1.00000 19 -30.1476 1.00000 20 -30.1437 1.00000 21 -30.1265 1.00000 22 -30.1265 1.00000 23 -30.0568 1.00000 24 -30.0568 1.00000 25 -30.0550 1.00000 26 -30.0484 1.00000 27 -29.9597 1.00000 28 -29.9470 1.00000 29 -29.9470 1.00000 30 -29.9374 1.00000 31 -29.9374 1.00000 32 -29.9277 1.00000 33 -29.9203 1.00000 34 -29.9162 1.00000 35 -29.9162 1.00000 36 -29.9149 1.00000 37 -29.9136 1.00000 38 -29.9126 1.00000 39 -29.9120 1.00000 40 -29.8971 1.00000 41 -29.8968 1.00000 42 -29.8968 1.00000 43 -29.8927 1.00000 44 -29.8905 1.00000 45 -29.8538 1.00000 46 -29.8535 1.00000 47 -29.8520 1.00000 48 -29.8520 1.00000 49 -29.8427 1.00000 50 -29.8427 1.00000 51 -29.8400 1.00000 52 -29.8400 1.00000 53 -29.8349 1.00000 54 -29.8326 1.00000 55 -29.8287 1.00000 56 -29.8287 1.00000 57 -29.8281 1.00000 58 -29.8265 1.00000 59 -29.8265 1.00000 60 -29.8248 1.00000 61 -14.2928 1.00000 62 -14.1414 1.00000 63 -13.9044 1.00000 64 -13.8730 1.00000 65 -13.8557 1.00000 66 -13.8557 1.00000 67 -13.5514 1.00000 68 -13.4283 1.00000 69 -13.3399 1.00000 70 -13.3108 1.00000 71 -13.2084 1.00000 72 -13.2022 1.00000 73 -13.1883 1.00000 74 -13.1883 1.00000 75 -13.1810 1.00000 76 -13.1810 1.00000 77 -13.0713 1.00000 78 -13.0710 1.00000 79 -13.0710 1.00000 80 -13.0497 1.00000 81 -13.0193 1.00000 82 -12.9962 1.00000 83 -12.9841 1.00000 84 -12.9841 1.00000 85 -12.9101 1.00000 86 -12.9101 1.00000 87 -12.9023 1.00000 88 -12.8911 1.00000 89 -12.8207 1.00000 90 -12.8207 1.00000 91 -12.7912 1.00000 92 -12.7912 1.00000 93 -1.4014 1.00000 94 -1.3461 1.00000 95 -1.3225 1.00000 96 -1.3225 1.00000 97 -1.2471 1.00000 98 -1.2471 1.00000 99 -1.1436 1.00000 100 -1.1436 1.00000 101 -1.0824 1.00000 102 -1.0824 1.00000 103 -1.0575 1.00000 104 -1.0575 1.00000 105 -0.8821 1.00000 106 -0.8045 1.00000 107 -0.8045 1.00000 108 -0.7931 1.00000 109 -0.7106 1.00000 110 -0.7035 1.00000 111 -0.6628 1.00000 112 -0.6246 1.00000 113 -0.6151 1.00000 114 -0.6151 1.00000 115 -0.5922 1.00000 116 -0.5812 1.00000 117 -0.5812 1.00000 118 -0.5580 1.00000 119 -0.5454 1.00000 120 -0.5405 1.00000 121 -0.5301 1.00000 122 -0.5290 1.00000 123 -0.5290 1.00000 124 -0.5042 1.00000 125 -0.5042 1.00000 126 -0.4914 1.00000 127 -0.4479 1.00000 128 -0.3634 1.00000 129 -0.1975 1.00000 130 -0.1883 1.00000 131 -0.1883 1.00000 132 -0.1621 1.00000 133 0.0830 1.00000 134 0.0830 1.00000 135 0.2822 1.00000 136 0.2822 1.00000 137 0.8315 1.00000 138 0.8400 1.00000 139 0.8400 1.00000 140 0.9595 1.00000 141 0.9595 1.00000 142 0.9724 1.00000 143 1.0111 1.00000 144 1.0800 1.00000 145 1.1009 1.00000 146 1.1111 1.00000 147 1.1320 1.00000 148 1.1340 1.00000 149 1.1340 1.00000 150 1.1412 1.00000 151 1.2582 1.00000 152 1.2809 1.00000 153 1.3044 1.00000 154 1.3673 1.00000 155 1.3673 1.00000 156 1.4462 1.00000 157 1.4990 1.00000 158 1.5590 1.00000 159 1.5590 1.00000 160 1.6775 1.00000 161 1.6775 1.00000 162 1.6968 1.00000 163 1.9023 1.00000 164 1.9888 1.00000 165 2.0617 1.00000 166 2.0742 1.00000 167 2.1494 1.00000 168 2.1706 1.00000 169 2.1706 1.00000 170 2.2579 1.00000 171 2.2789 1.00000 172 2.2818 1.00000 173 2.2818 1.00000 174 2.2862 1.00000 175 2.3495 1.00000 176 2.3495 1.00000 177 2.5106 1.00000 178 2.5153 1.00000 179 2.5206 1.00000 180 2.5206 1.00000 181 2.8119 1.00000 182 2.8440 1.00000 183 2.9107 1.00000 184 2.9107 1.00000 185 2.9214 1.00000 186 2.9330 1.00000 187 3.0102 1.00000 188 3.0102 1.00000 189 5.0440 1.00000 190 5.1193 1.00000 191 5.4586 1.00000 192 5.5428 1.00006 193 5.9486 1.02952 194 5.9585 1.02510 195 5.9649 1.02143 196 5.9649 1.02143 197 6.1511 0.53132 198 6.1511 0.53131 199 6.1796 0.41090 200 6.1796 0.41090 201 6.2671 0.10709 202 6.2671 0.10709 203 6.2802 0.07610 204 6.2856 0.06455 205 6.2985 0.04007 206 6.3059 0.02785 207 6.3641 -0.02783 208 6.3753 -0.03179 209 6.3753 -0.03180 210 6.3814 -0.03331 211 6.3814 -0.03331 212 6.3864 -0.03420 213 6.4320 -0.03289 214 6.4320 -0.03289 215 6.4376 -0.03192 216 6.4632 -0.02658 217 6.4633 -0.02655 218 6.4932 -0.01970 219 6.5032 -0.01753 220 6.5799 -0.00557 221 6.8232 -0.00001 222 6.9039 -0.00000 223 6.9730 -0.00000 224 7.0126 -0.00000 225 7.1325 -0.00000 226 8.1933 -0.00000 227 13.8402 0.00000 228 14.9033 0.00000 229 18.7414 0.00000 230 18.8472 0.00000 231 19.7776 0.00000 232 19.9967 0.00000 k-point 29 : 0.0833 0.0000 0.4167 band No. band energies occupation 1 -53.7388 1.00000 2 -53.7328 1.00000 3 -53.7298 1.00000 4 -53.7286 1.00000 5 -53.7276 1.00000 6 -53.7231 1.00000 7 -53.7151 1.00000 8 -53.7129 1.00000 9 -53.7106 1.00000 10 -53.7051 1.00000 11 -53.7028 1.00000 12 -53.7021 1.00000 13 -53.6995 1.00000 14 -30.1837 1.00000 15 -30.1729 1.00000 16 -30.1703 1.00000 17 -30.1703 1.00000 18 -30.1679 1.00000 19 -30.1525 1.00000 20 -30.1448 1.00000 21 -30.1448 1.00000 22 -30.1308 1.00000 23 -30.1308 1.00000 24 -30.0567 1.00000 25 -30.0567 1.00000 26 -30.0559 1.00000 27 -30.0528 1.00000 28 -29.9470 1.00000 29 -29.9462 1.00000 30 -29.9462 1.00000 31 -29.9395 1.00000 32 -29.9395 1.00000 33 -29.9244 1.00000 34 -29.9193 1.00000 35 -29.9153 1.00000 36 -29.9143 1.00000 37 -29.9143 1.00000 38 -29.9140 1.00000 39 -29.9131 1.00000 40 -29.9124 1.00000 41 -29.9001 1.00000 42 -29.8948 1.00000 43 -29.8947 1.00000 44 -29.8947 1.00000 45 -29.8928 1.00000 46 -29.8550 1.00000 47 -29.8549 1.00000 48 -29.8541 1.00000 49 -29.8541 1.00000 50 -29.8422 1.00000 51 -29.8422 1.00000 52 -29.8405 1.00000 53 -29.8405 1.00000 54 -29.8323 1.00000 55 -29.8313 1.00000 56 -29.8279 1.00000 57 -29.8279 1.00000 58 -29.8277 1.00000 59 -29.8269 1.00000 60 -29.8268 1.00000 61 -29.8259 1.00000 62 -14.2812 1.00000 63 -14.1794 1.00000 64 -13.8903 1.00000 65 -13.8762 1.00000 66 -13.8684 1.00000 67 -13.8684 1.00000 68 -13.5317 1.00000 69 -13.4483 1.00000 70 -13.3434 1.00000 71 -13.3230 1.00000 72 -13.2049 1.00000 73 -13.2022 1.00000 74 -13.1959 1.00000 75 -13.1959 1.00000 76 -13.1534 1.00000 77 -13.1534 1.00000 78 -13.0813 1.00000 79 -13.0813 1.00000 80 -13.0605 1.00000 81 -13.0193 1.00000 82 -13.0098 1.00000 83 -13.0049 1.00000 84 -12.9876 1.00000 85 -12.9876 1.00000 86 -12.9096 1.00000 87 -12.9096 1.00000 88 -12.9037 1.00000 89 -12.8994 1.00000 90 -12.8123 1.00000 91 -12.8123 1.00000 92 -12.7914 1.00000 93 -12.7914 1.00000 94 -1.3450 1.00000 95 -1.3080 1.00000 96 -1.2623 1.00000 97 -1.2623 1.00000 98 -1.2478 1.00000 99 -1.2478 1.00000 100 -1.1292 1.00000 101 -1.1292 1.00000 102 -1.0919 1.00000 103 -1.0919 1.00000 104 -1.0590 1.00000 105 -1.0590 1.00000 106 -0.9628 1.00000 107 -0.9116 1.00000 108 -0.8962 1.00000 109 -0.8962 1.00000 110 -0.6649 1.00000 111 -0.6534 1.00000 112 -0.6420 1.00000 113 -0.6209 1.00000 114 -0.5990 1.00000 115 -0.5955 1.00000 116 -0.5955 1.00000 117 -0.5702 1.00000 118 -0.5702 1.00000 119 -0.5653 1.00000 120 -0.5449 1.00000 121 -0.5449 1.00000 122 -0.5357 1.00000 123 -0.5309 1.00000 124 -0.5301 1.00000 125 -0.5107 1.00000 126 -0.5107 1.00000 127 -0.4945 1.00000 128 -0.4545 1.00000 129 -0.3927 1.00000 130 -0.2206 1.00000 131 -0.2163 1.00000 132 -0.2163 1.00000 133 -0.2004 1.00000 134 0.0934 1.00000 135 0.0934 1.00000 136 0.2287 1.00000 137 0.2287 1.00000 138 0.9187 1.00000 139 0.9187 1.00000 140 0.9300 1.00000 141 0.9850 1.00000 142 1.0048 1.00000 143 1.0124 1.00000 144 1.0124 1.00000 145 1.0850 1.00000 146 1.1278 1.00000 147 1.1286 1.00000 148 1.1388 1.00000 149 1.1463 1.00000 150 1.1515 1.00000 151 1.1515 1.00000 152 1.2369 1.00000 153 1.2495 1.00000 154 1.2628 1.00000 155 1.3934 1.00000 156 1.4343 1.00000 157 1.4343 1.00000 158 1.4387 1.00000 159 1.4387 1.00000 160 1.4821 1.00000 161 1.6442 1.00000 162 1.6442 1.00000 163 1.6509 1.00000 164 1.9613 1.00000 165 2.0203 1.00000 166 2.0638 1.00000 167 2.0752 1.00000 168 2.1292 1.00000 169 2.1933 1.00000 170 2.2281 1.00000 171 2.2281 1.00000 172 2.2770 1.00000 173 2.2774 1.00000 174 2.2778 1.00000 175 2.2809 1.00000 176 2.3097 1.00000 177 2.3097 1.00000 178 2.5190 1.00000 179 2.5213 1.00000 180 2.5244 1.00000 181 2.5244 1.00000 182 2.8724 1.00000 183 2.8852 1.00000 184 2.9182 1.00000 185 2.9182 1.00000 186 2.9443 1.00000 187 2.9510 1.00000 188 2.9847 1.00000 189 2.9847 1.00000 190 5.0043 1.00000 191 5.0602 1.00000 192 5.4534 1.00000 193 5.5152 1.00003 194 5.9635 1.02233 195 5.9674 1.01981 196 5.9703 1.01787 197 5.9703 1.01787 198 6.2046 0.31056 199 6.2046 0.31050 200 6.2315 0.21266 201 6.2315 0.21266 202 6.2905 0.05475 203 6.2913 0.05324 204 6.2913 0.05321 205 6.2990 0.03922 206 6.3006 0.03645 207 6.3080 0.02462 208 6.3716 -0.03067 209 6.3716 -0.03068 210 6.3750 -0.03171 211 6.3750 -0.03171 212 6.3756 -0.03188 213 6.3861 -0.03417 214 6.4022 -0.03545 215 6.4022 -0.03545 216 6.4295 -0.03327 217 6.4300 -0.03320 218 6.4812 -0.02244 219 6.5132 -0.01547 220 6.5242 -0.01335 221 6.5667 -0.00698 222 6.9061 -0.00000 223 7.0268 -0.00000 224 7.0734 -0.00000 225 8.5595 -0.00000 226 9.1990 -0.00000 227 10.5040 -0.00000 228 13.3781 0.00000 229 14.5916 0.00000 230 18.8577 0.00000 231 19.5631 0.00000 232 19.9635 0.00000 k-point 30 : 0.0417 0.0000 0.4583 band No. band energies occupation 1 -53.7379 1.00000 2 -53.7348 1.00000 3 -53.7296 1.00000 4 -53.7286 1.00000 5 -53.7262 1.00000 6 -53.7237 1.00000 7 -53.7145 1.00000 8 -53.7135 1.00000 9 -53.7124 1.00000 10 -53.7074 1.00000 11 -53.7028 1.00000 12 -53.7016 1.00000 13 -53.7000 1.00000 14 -30.1767 1.00000 15 -30.1709 1.00000 16 -30.1703 1.00000 17 -30.1703 1.00000 18 -30.1697 1.00000 19 -30.1610 1.00000 20 -30.1417 1.00000 21 -30.1417 1.00000 22 -30.1347 1.00000 23 -30.1347 1.00000 24 -30.0566 1.00000 25 -30.0566 1.00000 26 -30.0564 1.00000 27 -30.0557 1.00000 28 -29.9450 1.00000 29 -29.9450 1.00000 30 -29.9416 1.00000 31 -29.9416 1.00000 32 -29.9348 1.00000 33 -29.9219 1.00000 34 -29.9181 1.00000 35 -29.9163 1.00000 36 -29.9154 1.00000 37 -29.9131 1.00000 38 -29.9131 1.00000 39 -29.9128 1.00000 40 -29.9126 1.00000 41 -29.9101 1.00000 42 -29.8933 1.00000 43 -29.8933 1.00000 44 -29.8933 1.00000 45 -29.8928 1.00000 46 -29.8559 1.00000 47 -29.8559 1.00000 48 -29.8556 1.00000 49 -29.8556 1.00000 50 -29.8417 1.00000 51 -29.8417 1.00000 52 -29.8410 1.00000 53 -29.8410 1.00000 54 -29.8301 1.00000 55 -29.8299 1.00000 56 -29.8274 1.00000 57 -29.8274 1.00000 58 -29.8274 1.00000 59 -29.8274 1.00000 60 -29.8272 1.00000 61 -29.8272 1.00000 62 -14.2639 1.00000 63 -14.2128 1.00000 64 -13.8817 1.00000 65 -13.8781 1.00000 66 -13.8761 1.00000 67 -13.8761 1.00000 68 -13.5112 1.00000 69 -13.4691 1.00000 70 -13.3432 1.00000 71 -13.3327 1.00000 72 -13.2028 1.00000 73 -13.2021 1.00000 74 -13.2005 1.00000 75 -13.2005 1.00000 76 -13.1299 1.00000 77 -13.1299 1.00000 78 -13.0942 1.00000 79 -13.0942 1.00000 80 -13.0487 1.00000 81 -13.0232 1.00000 82 -12.9983 1.00000 83 -12.9945 1.00000 84 -12.9898 1.00000 85 -12.9898 1.00000 86 -12.9092 1.00000 87 -12.9092 1.00000 88 -12.9071 1.00000 89 -12.9063 1.00000 90 -12.8047 1.00000 91 -12.8047 1.00000 92 -12.7939 1.00000 93 -12.7939 1.00000 94 -1.2837 1.00000 95 -1.2686 1.00000 96 -1.2482 1.00000 97 -1.2482 1.00000 98 -1.1924 1.00000 99 -1.1924 1.00000 100 -1.1158 1.00000 101 -1.1158 1.00000 102 -1.1008 1.00000 103 -1.1008 1.00000 104 -1.0600 1.00000 105 -1.0600 1.00000 106 -1.0304 1.00000 107 -1.0119 1.00000 108 -0.9931 1.00000 109 -0.9931 1.00000 110 -0.6311 1.00000 111 -0.6217 1.00000 112 -0.6201 1.00000 113 -0.6164 1.00000 114 -0.6054 1.00000 115 -0.5956 1.00000 116 -0.5956 1.00000 117 -0.5853 1.00000 118 -0.5711 1.00000 119 -0.5711 1.00000 120 -0.5415 1.00000 121 -0.5415 1.00000 122 -0.5327 1.00000 123 -0.5315 1.00000 124 -0.5043 1.00000 125 -0.4981 1.00000 126 -0.4981 1.00000 127 -0.4941 1.00000 128 -0.4554 1.00000 129 -0.4213 1.00000 130 -0.2362 1.00000 131 -0.2350 1.00000 132 -0.2350 1.00000 133 -0.2300 1.00000 134 0.1134 1.00000 135 0.1134 1.00000 136 0.1818 1.00000 137 0.1818 1.00000 138 0.9778 1.00000 139 0.9778 1.00000 140 0.9950 1.00000 141 1.0004 1.00000 142 1.0298 1.00000 143 1.0659 1.00000 144 1.0659 1.00000 145 1.0911 1.00000 146 1.1408 1.00000 147 1.1441 1.00000 148 1.1441 1.00000 149 1.1482 1.00000 150 1.1695 1.00000 151 1.1695 1.00000 152 1.2246 1.00000 153 1.2283 1.00000 154 1.2340 1.00000 155 1.2892 1.00000 156 1.3186 1.00000 157 1.3186 1.00000 158 1.5027 1.00000 159 1.5027 1.00000 160 1.5200 1.00000 161 1.6046 1.00000 162 1.6050 1.00000 163 1.6050 1.00000 164 2.0149 1.00000 165 2.0507 1.00000 166 2.0666 1.00000 167 2.0773 1.00000 168 2.1056 1.00000 169 2.1304 1.00000 170 2.2628 1.00000 171 2.2628 1.00000 172 2.2744 1.00000 173 2.2745 1.00000 174 2.2771 1.00000 175 2.2779 1.00000 176 2.2846 1.00000 177 2.2846 1.00000 178 2.5248 1.00000 179 2.5255 1.00000 180 2.5264 1.00000 181 2.5264 1.00000 182 2.9170 1.00000 183 2.9198 1.00000 184 2.9285 1.00000 185 2.9285 1.00000 186 2.9525 1.00000 187 2.9546 1.00000 188 2.9618 1.00000 189 2.9618 1.00000 190 4.9859 1.00000 191 5.0156 1.00000 192 5.4586 1.00000 193 5.4911 1.00001 194 5.9722 1.01648 195 5.9731 1.01578 196 5.9738 1.01524 197 5.9738 1.01524 198 6.2560 0.13684 199 6.2569 0.13429 200 6.2791 0.07863 201 6.2799 0.07681 202 6.2950 0.04622 203 6.2969 0.04284 204 6.3098 0.02186 205 6.3106 0.02065 206 6.3132 0.01701 207 6.3146 0.01501 208 6.3481 -0.01889 209 6.3487 -0.01927 210 6.3669 -0.02896 211 6.3708 -0.03039 212 6.3828 -0.03358 213 6.3857 -0.03411 214 6.3871 -0.03431 215 6.3884 -0.03449 216 6.3937 -0.03507 217 6.4196 -0.03455 218 6.5179 -0.01453 219 6.5364 -0.01123 220 6.5398 -0.01068 221 6.9375 -0.00000 222 6.9908 -0.00000 223 7.0019 -0.00000 224 7.1336 -0.00000 225 7.3959 -0.00000 226 9.0799 -0.00000 227 9.4730 -0.00000 228 10.0232 -0.00000 229 14.0937 0.00000 230 18.8771 0.00000 231 19.0739 0.00000 232 20.3506 0.00000 k-point 31 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -53.7369 1.00000 2 -53.7358 1.00000 3 -53.7296 1.00000 4 -53.7283 1.00000 5 -53.7208 1.00000 6 -53.7178 1.00000 7 -53.7143 1.00000 8 -53.7138 1.00000 9 -53.7110 1.00000 10 -53.7096 1.00000 11 -53.7028 1.00000 12 -53.7014 1.00000 13 -53.7000 1.00000 14 -30.1703 1.00000 15 -30.1703 1.00000 16 -30.1703 1.00000 17 -30.1703 1.00000 18 -30.1691 1.00000 19 -30.1691 1.00000 20 -30.1383 1.00000 21 -30.1383 1.00000 22 -30.1383 1.00000 23 -30.1383 1.00000 24 -30.0566 1.00000 25 -30.0566 1.00000 26 -30.0566 1.00000 27 -30.0566 1.00000 28 -29.9434 1.00000 29 -29.9434 1.00000 30 -29.9434 1.00000 31 -29.9434 1.00000 32 -29.9241 1.00000 33 -29.9241 1.00000 34 -29.9168 1.00000 35 -29.9168 1.00000 36 -29.9168 1.00000 37 -29.9168 1.00000 38 -29.9127 1.00000 39 -29.9127 1.00000 40 -29.9127 1.00000 41 -29.9127 1.00000 42 -29.8928 1.00000 43 -29.8928 1.00000 44 -29.8928 1.00000 45 -29.8928 1.00000 46 -29.8562 1.00000 47 -29.8562 1.00000 48 -29.8562 1.00000 49 -29.8562 1.00000 50 -29.8413 1.00000 51 -29.8413 1.00000 52 -29.8413 1.00000 53 -29.8413 1.00000 54 -29.8285 1.00000 55 -29.8285 1.00000 56 -29.8285 1.00000 57 -29.8285 1.00000 58 -29.8273 1.00000 59 -29.8273 1.00000 60 -29.8273 1.00000 61 -29.8273 1.00000 62 -14.2410 1.00000 63 -14.2410 1.00000 64 -13.8787 1.00000 65 -13.8787 1.00000 66 -13.8787 1.00000 67 -13.8787 1.00000 68 -13.4902 1.00000 69 -13.4902 1.00000 70 -13.3395 1.00000 71 -13.3395 1.00000 72 -13.2021 1.00000 73 -13.2021 1.00000 74 -13.2021 1.00000 75 -13.2021 1.00000 76 -13.1103 1.00000 77 -13.1103 1.00000 78 -13.1103 1.00000 79 -13.1103 1.00000 80 -13.0363 1.00000 81 -13.0363 1.00000 82 -12.9905 1.00000 83 -12.9905 1.00000 84 -12.9905 1.00000 85 -12.9905 1.00000 86 -12.9090 1.00000 87 -12.9090 1.00000 88 -12.9090 1.00000 89 -12.9090 1.00000 90 -12.7985 1.00000 91 -12.7985 1.00000 92 -12.7985 1.00000 93 -12.7985 1.00000 94 -1.2483 1.00000 95 -1.2483 1.00000 96 -1.2483 1.00000 97 -1.2483 1.00000 98 -1.1313 1.00000 99 -1.1313 1.00000 100 -1.1313 1.00000 101 -1.1313 1.00000 102 -1.0739 1.00000 103 -1.0739 1.00000 104 -1.0739 1.00000 105 -1.0739 1.00000 106 -1.0604 1.00000 107 -1.0604 1.00000 108 -1.0604 1.00000 109 -1.0604 1.00000 110 -0.6112 1.00000 111 -0.6112 1.00000 112 -0.6112 1.00000 113 -0.6112 1.00000 114 -0.6055 1.00000 115 -0.6055 1.00000 116 -0.5873 1.00000 117 -0.5873 1.00000 118 -0.5873 1.00000 119 -0.5873 1.00000 120 -0.5317 1.00000 121 -0.5317 1.00000 122 -0.5317 1.00000 123 -0.5317 1.00000 124 -0.4935 1.00000 125 -0.4935 1.00000 126 -0.4935 1.00000 127 -0.4935 1.00000 128 -0.4443 1.00000 129 -0.4443 1.00000 130 -0.2417 1.00000 131 -0.2417 1.00000 132 -0.2417 1.00000 133 -0.2417 1.00000 134 0.1430 1.00000 135 0.1430 1.00000 136 0.1430 1.00000 137 0.1430 1.00000 138 0.9988 1.00000 139 0.9988 1.00000 140 0.9988 1.00000 141 0.9988 1.00000 142 1.0941 1.00000 143 1.0941 1.00000 144 1.0941 1.00000 145 1.0941 1.00000 146 1.1474 1.00000 147 1.1474 1.00000 148 1.1474 1.00000 149 1.1474 1.00000 150 1.2206 1.00000 151 1.2206 1.00000 152 1.2206 1.00000 153 1.2206 1.00000 154 1.2233 1.00000 155 1.2233 1.00000 156 1.2233 1.00000 157 1.2233 1.00000 158 1.5581 1.00000 159 1.5581 1.00000 160 1.5581 1.00000 161 1.5581 1.00000 162 1.5607 1.00000 163 1.5607 1.00000 164 2.0644 1.00000 165 2.0644 1.00000 166 2.0793 1.00000 167 2.0793 1.00000 168 2.0793 1.00000 169 2.0793 1.00000 170 2.2736 1.00000 171 2.2736 1.00000 172 2.2736 1.00000 173 2.2736 1.00000 174 2.2768 1.00000 175 2.2768 1.00000 176 2.2768 1.00000 177 2.2768 1.00000 178 2.5269 1.00000 179 2.5269 1.00000 180 2.5269 1.00000 181 2.5269 1.00000 182 2.9429 1.00000 183 2.9429 1.00000 184 2.9429 1.00000 185 2.9429 1.00000 186 2.9438 1.00000 187 2.9438 1.00000 188 2.9438 1.00000 189 2.9438 1.00000 190 4.9899 1.00000 191 4.9899 1.00000 192 5.4718 1.00001 193 5.4718 1.00001 194 5.9750 1.01427 195 5.9750 1.01427 196 5.9750 1.01427 197 5.9750 1.01426 198 6.2952 0.04588 199 6.2952 0.04588 200 6.2953 0.04582 201 6.2955 0.04543 202 6.3114 0.01959 203 6.3114 0.01959 204 6.3114 0.01956 205 6.3116 0.01925 206 6.3152 0.01420 207 6.3152 0.01420 208 6.3152 0.01419 209 6.3157 0.01360 210 6.3671 -0.02906 211 6.3671 -0.02906 212 6.3671 -0.02906 213 6.3677 -0.02929 214 6.3851 -0.03399 215 6.3851 -0.03399 216 6.3852 -0.03401 217 6.3885 -0.03452 218 6.5345 -0.01155 219 6.5348 -0.01150 220 6.5409 -0.01050 221 6.6082 -0.00330 222 7.0058 -0.00000 223 7.0368 -0.00000 224 7.0456 -0.00000 225 7.1674 -0.00000 226 13.7986 0.00000 227 14.0888 0.00000 228 14.9824 0.00000 229 15.0363 0.00000 230 17.9282 0.00000 231 18.7201 0.00000 232 19.6635 0.00000 k-point 32 : 0.0000 0.0000 0.4286 band No. band energies occupation 1 -53.7390 1.00000 2 -53.7339 1.00000 3 -53.7296 1.00000 4 -53.7293 1.00000 5 -53.7260 1.00000 6 -53.7191 1.00000 7 -53.7143 1.00000 8 -53.7122 1.00000 9 -53.7103 1.00000 10 -53.7059 1.00000 11 -53.7028 1.00000 12 -53.7023 1.00000 13 -53.7014 1.00000 14 -30.1818 1.00000 15 -30.1704 1.00000 16 -30.1704 1.00000 17 -30.1704 1.00000 18 -30.1704 1.00000 19 -30.1549 1.00000 20 -30.1383 1.00000 21 -30.1383 1.00000 22 -30.1383 1.00000 23 -30.1383 1.00000 24 -30.0561 1.00000 25 -30.0561 1.00000 26 -30.0561 1.00000 27 -30.0561 1.00000 28 -29.9434 1.00000 29 -29.9434 1.00000 30 -29.9434 1.00000 31 -29.9434 1.00000 32 -29.9389 1.00000 33 -29.9190 1.00000 34 -29.9190 1.00000 35 -29.9144 1.00000 36 -29.9144 1.00000 37 -29.9127 1.00000 38 -29.9127 1.00000 39 -29.9127 1.00000 40 -29.9127 1.00000 41 -29.9109 1.00000 42 -29.8940 1.00000 43 -29.8940 1.00000 44 -29.8940 1.00000 45 -29.8940 1.00000 46 -29.8553 1.00000 47 -29.8553 1.00000 48 -29.8553 1.00000 49 -29.8553 1.00000 50 -29.8413 1.00000 51 -29.8413 1.00000 52 -29.8413 1.00000 53 -29.8413 1.00000 54 -29.8309 1.00000 55 -29.8309 1.00000 56 -29.8273 1.00000 57 -29.8273 1.00000 58 -29.8273 1.00000 59 -29.8273 1.00000 60 -29.8263 1.00000 61 -29.8263 1.00000 62 -14.2824 1.00000 63 -14.1948 1.00000 64 -13.8788 1.00000 65 -13.8788 1.00000 66 -13.8788 1.00000 67 -13.8788 1.00000 68 -13.5298 1.00000 69 -13.4580 1.00000 70 -13.3462 1.00000 71 -13.3285 1.00000 72 -13.2020 1.00000 73 -13.2020 1.00000 74 -13.2020 1.00000 75 -13.2020 1.00000 76 -13.1103 1.00000 77 -13.1103 1.00000 78 -13.1103 1.00000 79 -13.1103 1.00000 80 -13.0591 1.00000 81 -13.0154 1.00000 82 -12.9896 1.00000 83 -12.9896 1.00000 84 -12.9896 1.00000 85 -12.9896 1.00000 86 -12.9100 1.00000 87 -12.9100 1.00000 88 -12.9100 1.00000 89 -12.9100 1.00000 90 -12.7985 1.00000 91 -12.7985 1.00000 92 -12.7985 1.00000 93 -12.7985 1.00000 94 -1.2485 1.00000 95 -1.2485 1.00000 96 -1.2485 1.00000 97 -1.2485 1.00000 98 -1.1398 1.00000 99 -1.1398 1.00000 100 -1.1398 1.00000 101 -1.1398 1.00000 102 -1.0685 1.00000 103 -1.0685 1.00000 104 -1.0685 1.00000 105 -1.0685 1.00000 106 -1.0596 1.00000 107 -1.0596 1.00000 108 -1.0596 1.00000 109 -1.0596 1.00000 110 -0.6387 1.00000 111 -0.6207 1.00000 112 -0.6207 1.00000 113 -0.6017 1.00000 114 -0.6017 1.00000 115 -0.5873 1.00000 116 -0.5873 1.00000 117 -0.5873 1.00000 118 -0.5873 1.00000 119 -0.5744 1.00000 120 -0.5317 1.00000 121 -0.5317 1.00000 122 -0.5317 1.00000 123 -0.5317 1.00000 124 -0.5075 1.00000 125 -0.5075 1.00000 126 -0.5075 1.00000 127 -0.5075 1.00000 128 -0.4716 1.00000 129 -0.4104 1.00000 130 -0.2215 1.00000 131 -0.2215 1.00000 132 -0.2215 1.00000 133 -0.2215 1.00000 134 0.1560 1.00000 135 0.1560 1.00000 136 0.1560 1.00000 137 0.1560 1.00000 138 1.0007 1.00000 139 1.0007 1.00000 140 1.0007 1.00000 141 1.0007 1.00000 142 1.0189 1.00000 143 1.0189 1.00000 144 1.0189 1.00000 145 1.0189 1.00000 146 1.1437 1.00000 147 1.1437 1.00000 148 1.1511 1.00000 149 1.1511 1.00000 150 1.2187 1.00000 151 1.2187 1.00000 152 1.2187 1.00000 153 1.2187 1.00000 154 1.3016 1.00000 155 1.3016 1.00000 156 1.3016 1.00000 157 1.3016 1.00000 158 1.4849 1.00000 159 1.5383 1.00000 160 1.5383 1.00000 161 1.5383 1.00000 162 1.5383 1.00000 163 1.6287 1.00000 164 2.0048 1.00000 165 2.0339 1.00000 166 2.0339 1.00000 167 2.1280 1.00000 168 2.1280 1.00000 169 2.1281 1.00000 170 2.2715 1.00000 171 2.2715 1.00000 172 2.2715 1.00000 173 2.2715 1.00000 174 2.2769 1.00000 175 2.2769 1.00000 176 2.2769 1.00000 177 2.2769 1.00000 178 2.5173 1.00000 179 2.5173 1.00000 180 2.5173 1.00000 181 2.5173 1.00000 182 2.9117 1.00000 183 2.9117 1.00000 184 2.9546 1.00000 185 2.9546 1.00000 186 2.9546 1.00000 187 2.9546 1.00000 188 2.9722 1.00000 189 2.9722 1.00000 190 4.9656 1.00000 191 5.0173 1.00000 192 5.4420 1.00000 193 5.4985 1.00002 194 5.9786 1.01132 195 5.9786 1.01132 196 5.9786 1.01132 197 5.9786 1.01131 198 6.2771 0.08309 199 6.2771 0.08309 200 6.2771 0.08309 201 6.2776 0.08186 202 6.2905 0.05488 203 6.2905 0.05487 204 6.2905 0.05483 205 6.2913 0.05329 206 6.3154 0.01392 207 6.3154 0.01392 208 6.3154 0.01391 209 6.3161 0.01297 210 6.3874 -0.03436 211 6.3874 -0.03436 212 6.3874 -0.03436 213 6.3889 -0.03456 214 6.4000 -0.03541 215 6.4000 -0.03541 216 6.4000 -0.03541 217 6.4152 -0.03496 218 6.5162 -0.01487 219 6.5500 -0.00915 220 6.5566 -0.00824 221 6.9147 -0.00000 222 6.9748 -0.00000 223 7.0403 -0.00000 224 7.0721 -0.00000 225 7.1989 -0.00000 226 14.0256 0.00000 227 14.2176 0.00000 228 14.5561 0.00000 229 15.0133 0.00000 230 18.7844 0.00000 231 19.0370 0.00000 232 20.0595 0.00000 k-point 33 : 0.0000 0.0000 0.3571 band No. band energies occupation 1 -53.7393 1.00000 2 -53.7306 1.00000 3 -53.7296 1.00000 4 -53.7292 1.00000 5 -53.7268 1.00000 6 -53.7229 1.00000 7 -53.7143 1.00000 8 -53.7130 1.00000 9 -53.7111 1.00000 10 -53.7091 1.00000 11 -53.7033 1.00000 12 -53.7028 1.00000 13 -53.6982 1.00000 14 -30.1928 1.00000 15 -30.1710 1.00000 16 -30.1710 1.00000 17 -30.1710 1.00000 18 -30.1710 1.00000 19 -30.1393 1.00000 20 -30.1383 1.00000 21 -30.1383 1.00000 22 -30.1383 1.00000 23 -30.1383 1.00000 24 -30.0546 1.00000 25 -30.0546 1.00000 26 -30.0546 1.00000 27 -30.0546 1.00000 28 -29.9550 1.00000 29 -29.9434 1.00000 30 -29.9434 1.00000 31 -29.9434 1.00000 32 -29.9434 1.00000 33 -29.9210 1.00000 34 -29.9210 1.00000 35 -29.9127 1.00000 36 -29.9127 1.00000 37 -29.9127 1.00000 38 -29.9127 1.00000 39 -29.9121 1.00000 40 -29.9121 1.00000 41 -29.8994 1.00000 42 -29.8970 1.00000 43 -29.8970 1.00000 44 -29.8970 1.00000 45 -29.8970 1.00000 46 -29.8532 1.00000 47 -29.8532 1.00000 48 -29.8532 1.00000 49 -29.8532 1.00000 50 -29.8413 1.00000 51 -29.8413 1.00000 52 -29.8413 1.00000 53 -29.8413 1.00000 54 -29.8333 1.00000 55 -29.8333 1.00000 56 -29.8273 1.00000 57 -29.8273 1.00000 58 -29.8273 1.00000 59 -29.8273 1.00000 60 -29.8243 1.00000 61 -29.8243 1.00000 62 -14.3184 1.00000 63 -14.1444 1.00000 64 -13.8790 1.00000 65 -13.8790 1.00000 66 -13.8790 1.00000 67 -13.8790 1.00000 68 -13.5752 1.00000 69 -13.4355 1.00000 70 -13.3463 1.00000 71 -13.3143 1.00000 72 -13.2018 1.00000 73 -13.2018 1.00000 74 -13.2018 1.00000 75 -13.2018 1.00000 76 -13.1104 1.00000 77 -13.1104 1.00000 78 -13.1104 1.00000 79 -13.1104 1.00000 80 -13.0833 1.00000 81 -12.9969 1.00000 82 -12.9868 1.00000 83 -12.9868 1.00000 84 -12.9868 1.00000 85 -12.9868 1.00000 86 -12.9128 1.00000 87 -12.9128 1.00000 88 -12.9128 1.00000 89 -12.9128 1.00000 90 -12.7984 1.00000 91 -12.7984 1.00000 92 -12.7984 1.00000 93 -12.7984 1.00000 94 -1.2489 1.00000 95 -1.2489 1.00000 96 -1.2489 1.00000 97 -1.2489 1.00000 98 -1.1589 1.00000 99 -1.1589 1.00000 100 -1.1589 1.00000 101 -1.1589 1.00000 102 -1.0582 1.00000 103 -1.0582 1.00000 104 -1.0582 1.00000 105 -1.0582 1.00000 106 -1.0571 1.00000 107 -1.0571 1.00000 108 -1.0571 1.00000 109 -1.0571 1.00000 110 -0.6718 1.00000 111 -0.6295 1.00000 112 -0.6295 1.00000 113 -0.5926 1.00000 114 -0.5926 1.00000 115 -0.5871 1.00000 116 -0.5871 1.00000 117 -0.5871 1.00000 118 -0.5871 1.00000 119 -0.5477 1.00000 120 -0.5396 1.00000 121 -0.5396 1.00000 122 -0.5396 1.00000 123 -0.5396 1.00000 124 -0.5320 1.00000 125 -0.5320 1.00000 126 -0.5320 1.00000 127 -0.5320 1.00000 128 -0.4915 1.00000 129 -0.3713 1.00000 130 -0.1707 1.00000 131 -0.1707 1.00000 132 -0.1707 1.00000 133 -0.1707 1.00000 134 0.1937 1.00000 135 0.1937 1.00000 136 0.1937 1.00000 137 0.1937 1.00000 138 0.9061 1.00000 139 0.9061 1.00000 140 0.9061 1.00000 141 0.9061 1.00000 142 1.0062 1.00000 143 1.0062 1.00000 144 1.0062 1.00000 145 1.0062 1.00000 146 1.1405 1.00000 147 1.1405 1.00000 148 1.1549 1.00000 149 1.1549 1.00000 150 1.2130 1.00000 151 1.2130 1.00000 152 1.2130 1.00000 153 1.2130 1.00000 154 1.4056 1.00000 155 1.4234 1.00000 156 1.4234 1.00000 157 1.4234 1.00000 158 1.4234 1.00000 159 1.4823 1.00000 160 1.4823 1.00000 161 1.4823 1.00000 162 1.4823 1.00000 163 1.6866 1.00000 164 1.9526 1.00000 165 1.9930 1.00000 166 1.9930 1.00000 167 2.1784 1.00000 168 2.1784 1.00000 169 2.1921 1.00000 170 2.2654 1.00000 171 2.2654 1.00000 172 2.2654 1.00000 173 2.2654 1.00000 174 2.2770 1.00000 175 2.2770 1.00000 176 2.2770 1.00000 177 2.2770 1.00000 178 2.4889 1.00000 179 2.4889 1.00000 180 2.4889 1.00000 181 2.4889 1.00000 182 2.8766 1.00000 183 2.8766 1.00000 184 2.9863 1.00000 185 2.9863 1.00000 186 2.9863 1.00000 187 2.9863 1.00000 188 2.9963 1.00000 189 2.9963 1.00000 190 4.9446 1.00000 191 5.0473 1.00000 192 5.4097 1.00000 193 5.5218 1.00003 194 5.9890 1.00115 195 5.9890 1.00115 196 5.9890 1.00115 197 5.9890 1.00115 198 6.2260 0.23141 199 6.2260 0.23141 200 6.2260 0.23141 201 6.2260 0.23137 202 6.2766 0.08430 203 6.2766 0.08430 204 6.2766 0.08418 205 6.2774 0.08229 206 6.3164 0.01267 207 6.3164 0.01267 208 6.3164 0.01266 209 6.3167 0.01220 210 6.3935 -0.03505 211 6.3935 -0.03505 212 6.3935 -0.03506 213 6.3942 -0.03511 214 6.4470 -0.03011 215 6.4470 -0.03011 216 6.4470 -0.03010 217 6.4560 -0.02821 218 6.5005 -0.01810 219 6.5077 -0.01659 220 6.5828 -0.00529 221 6.8201 -0.00002 222 6.9779 -0.00000 223 7.1195 -0.00000 224 7.1929 -0.00000 225 7.3624 -0.00000 226 9.2280 -0.00000 227 11.4504 -0.00000 228 13.2064 0.00000 229 14.7606 0.00000 230 18.9115 0.00000 231 19.4060 0.00000 232 19.7361 0.00000 k-point 34 : 0.0000 0.0000 0.2857 band No. band energies occupation 1 -53.7421 1.00000 2 -53.7297 1.00000 3 -53.7296 1.00000 4 -53.7296 1.00000 5 -53.7265 1.00000 6 -53.7224 1.00000 7 -53.7143 1.00000 8 -53.7143 1.00000 9 -53.7126 1.00000 10 -53.7081 1.00000 11 -53.7036 1.00000 12 -53.7028 1.00000 13 -53.7028 1.00000 14 -53.6942 1.00000 15 -30.2020 1.00000 16 -30.1717 1.00000 17 -30.1717 1.00000 18 -30.1717 1.00000 19 -30.1717 1.00000 20 -30.1383 1.00000 21 -30.1383 1.00000 22 -30.1383 1.00000 23 -30.1383 1.00000 24 -30.1226 1.00000 25 -30.0525 1.00000 26 -30.0525 1.00000 27 -30.0525 1.00000 28 -30.0525 1.00000 29 -29.9723 1.00000 30 -29.9434 1.00000 31 -29.9434 1.00000 32 -29.9434 1.00000 33 -29.9434 1.00000 34 -29.9227 1.00000 35 -29.9227 1.00000 36 -29.9127 1.00000 37 -29.9127 1.00000 38 -29.9127 1.00000 39 -29.9127 1.00000 40 -29.9099 1.00000 41 -29.9099 1.00000 42 -29.9011 1.00000 43 -29.9011 1.00000 44 -29.9011 1.00000 45 -29.9011 1.00000 46 -29.8897 1.00000 47 -29.8505 1.00000 48 -29.8505 1.00000 49 -29.8505 1.00000 50 -29.8505 1.00000 51 -29.8413 1.00000 52 -29.8413 1.00000 53 -29.8413 1.00000 54 -29.8413 1.00000 55 -29.8356 1.00000 56 -29.8356 1.00000 57 -29.8273 1.00000 58 -29.8273 1.00000 59 -29.8273 1.00000 60 -29.8273 1.00000 61 -29.8225 1.00000 62 -29.8225 1.00000 63 -14.3485 1.00000 64 -14.0904 1.00000 65 -13.8793 1.00000 66 -13.8793 1.00000 67 -13.8793 1.00000 68 -13.8793 1.00000 69 -13.6253 1.00000 70 -13.4235 1.00000 71 -13.3395 1.00000 72 -13.2974 1.00000 73 -13.2015 1.00000 74 -13.2015 1.00000 75 -13.2015 1.00000 76 -13.2015 1.00000 77 -13.1104 1.00000 78 -13.1104 1.00000 79 -13.1104 1.00000 80 -13.1104 1.00000 81 -13.1086 1.00000 82 -12.9825 1.00000 83 -12.9825 1.00000 84 -12.9825 1.00000 85 -12.9825 1.00000 86 -12.9812 1.00000 87 -12.9172 1.00000 88 -12.9172 1.00000 89 -12.9172 1.00000 90 -12.9172 1.00000 91 -12.7984 1.00000 92 -12.7984 1.00000 93 -12.7984 1.00000 94 -12.7984 1.00000 95 -1.2494 1.00000 96 -1.2494 1.00000 97 -1.2494 1.00000 98 -1.2494 1.00000 99 -1.1806 1.00000 100 -1.1806 1.00000 101 -1.1806 1.00000 102 -1.1806 1.00000 103 -1.0533 1.00000 104 -1.0533 1.00000 105 -1.0533 1.00000 106 -1.0533 1.00000 107 -1.0486 1.00000 108 -1.0486 1.00000 109 -1.0486 1.00000 110 -1.0486 1.00000 111 -0.7025 1.00000 112 -0.6373 1.00000 113 -0.6373 1.00000 114 -0.5868 1.00000 115 -0.5868 1.00000 116 -0.5868 1.00000 117 -0.5868 1.00000 118 -0.5844 1.00000 119 -0.5844 1.00000 120 -0.5758 1.00000 121 -0.5758 1.00000 122 -0.5758 1.00000 123 -0.5758 1.00000 124 -0.5324 1.00000 125 -0.5324 1.00000 126 -0.5324 1.00000 127 -0.5324 1.00000 128 -0.5269 1.00000 129 -0.5040 1.00000 130 -0.3298 1.00000 131 -0.1038 1.00000 132 -0.1038 1.00000 133 -0.1038 1.00000 134 -0.1038 1.00000 135 0.2520 1.00000 136 0.2520 1.00000 137 0.2520 1.00000 138 0.2520 1.00000 139 0.7937 1.00000 140 0.7937 1.00000 141 0.7937 1.00000 142 0.7937 1.00000 143 1.0146 1.00000 144 1.0146 1.00000 145 1.0146 1.00000 146 1.0146 1.00000 147 1.1376 1.00000 148 1.1376 1.00000 149 1.1584 1.00000 150 1.1584 1.00000 151 1.2044 1.00000 152 1.2044 1.00000 153 1.2044 1.00000 154 1.2044 1.00000 155 1.3273 1.00000 156 1.3996 1.00000 157 1.3996 1.00000 158 1.3996 1.00000 159 1.3996 1.00000 160 1.5506 1.00000 161 1.5506 1.00000 162 1.5506 1.00000 163 1.5506 1.00000 164 1.7329 1.00000 165 1.9096 1.00000 166 1.9579 1.00000 167 1.9579 1.00000 168 2.2286 1.00000 169 2.2286 1.00000 170 2.2522 1.00000 171 2.2548 1.00000 172 2.2548 1.00000 173 2.2548 1.00000 174 2.2548 1.00000 175 2.2771 1.00000 176 2.2771 1.00000 177 2.2771 1.00000 178 2.2771 1.00000 179 2.4442 1.00000 180 2.4442 1.00000 181 2.4442 1.00000 182 2.4442 1.00000 183 2.8398 1.00000 184 2.8398 1.00000 185 3.0161 1.00000 186 3.0161 1.00000 187 3.0296 1.00000 188 3.0296 1.00000 189 3.0296 1.00000 190 3.0296 1.00000 191 4.9271 1.00000 192 5.0797 1.00000 193 5.3752 1.00000 194 5.5413 1.00006 195 6.0060 0.97975 196 6.0060 0.97975 197 6.0060 0.97975 198 6.0060 0.97975 199 6.1771 0.42152 200 6.1771 0.42152 201 6.1771 0.42152 202 6.1771 0.42152 203 6.2547 0.14027 204 6.2547 0.14027 205 6.2547 0.14027 206 6.2547 0.14026 207 6.3184 0.01001 208 6.3184 0.01001 209 6.3184 0.01001 210 6.3184 0.01001 211 6.4016 -0.03545 212 6.4016 -0.03545 213 6.4016 -0.03545 214 6.4016 -0.03545 215 6.4881 -0.02085 216 6.4881 -0.02085 217 6.4901 -0.02041 218 6.4901 -0.02041 219 6.4901 -0.02041 220 6.4901 -0.02040 221 6.6097 -0.00321 222 6.6115 -0.00310 223 6.8867 -0.00000 224 6.9473 -0.00000 225 7.0545 -0.00000 226 7.0961 -0.00000 227 7.2017 -0.00000 228 9.8651 -0.00000 229 13.3530 0.00000 230 13.8213 0.00000 231 18.7511 0.00000 232 19.2616 0.00000 k-point 35 : 0.0000 0.0000 0.2143 band No. band energies occupation 1 -53.7422 1.00000 2 -53.7296 1.00000 3 -53.7296 1.00000 4 -53.7288 1.00000 5 -53.7254 1.00000 6 -53.7212 1.00000 7 -53.7143 1.00000 8 -53.7143 1.00000 9 -53.7117 1.00000 10 -53.7079 1.00000 11 -53.7034 1.00000 12 -53.7028 1.00000 13 -53.7028 1.00000 14 -53.6988 1.00000 15 -30.2092 1.00000 16 -30.1725 1.00000 17 -30.1725 1.00000 18 -30.1725 1.00000 19 -30.1725 1.00000 20 -30.1383 1.00000 21 -30.1383 1.00000 22 -30.1383 1.00000 23 -30.1383 1.00000 24 -30.1048 1.00000 25 -30.0501 1.00000 26 -30.0501 1.00000 27 -30.0501 1.00000 28 -30.0501 1.00000 29 -29.9904 1.00000 30 -29.9434 1.00000 31 -29.9434 1.00000 32 -29.9434 1.00000 33 -29.9434 1.00000 34 -29.9241 1.00000 35 -29.9241 1.00000 36 -29.9127 1.00000 37 -29.9127 1.00000 38 -29.9127 1.00000 39 -29.9127 1.00000 40 -29.9079 1.00000 41 -29.9079 1.00000 42 -29.9053 1.00000 43 -29.9053 1.00000 44 -29.9053 1.00000 45 -29.9053 1.00000 46 -29.8821 1.00000 47 -29.8479 1.00000 48 -29.8479 1.00000 49 -29.8479 1.00000 50 -29.8479 1.00000 51 -29.8413 1.00000 52 -29.8413 1.00000 53 -29.8413 1.00000 54 -29.8413 1.00000 55 -29.8376 1.00000 56 -29.8376 1.00000 57 -29.8273 1.00000 58 -29.8273 1.00000 59 -29.8273 1.00000 60 -29.8273 1.00000 61 -29.8211 1.00000 62 -29.8211 1.00000 63 -14.3723 1.00000 64 -14.0337 1.00000 65 -13.8797 1.00000 66 -13.8797 1.00000 67 -13.8797 1.00000 68 -13.8797 1.00000 69 -13.6791 1.00000 70 -13.4192 1.00000 71 -13.3289 1.00000 72 -13.2783 1.00000 73 -13.2011 1.00000 74 -13.2011 1.00000 75 -13.2011 1.00000 76 -13.2011 1.00000 77 -13.1344 1.00000 78 -13.1104 1.00000 79 -13.1104 1.00000 80 -13.1104 1.00000 81 -13.1104 1.00000 82 -12.9769 1.00000 83 -12.9769 1.00000 84 -12.9769 1.00000 85 -12.9769 1.00000 86 -12.9686 1.00000 87 -12.9230 1.00000 88 -12.9230 1.00000 89 -12.9230 1.00000 90 -12.9230 1.00000 91 -12.7984 1.00000 92 -12.7984 1.00000 93 -12.7984 1.00000 94 -12.7984 1.00000 95 -1.2500 1.00000 96 -1.2500 1.00000 97 -1.2500 1.00000 98 -1.2500 1.00000 99 -1.2009 1.00000 100 -1.2009 1.00000 101 -1.2009 1.00000 102 -1.2009 1.00000 103 -1.0490 1.00000 104 -1.0490 1.00000 105 -1.0490 1.00000 106 -1.0490 1.00000 107 -1.0413 1.00000 108 -1.0413 1.00000 109 -1.0413 1.00000 110 -1.0413 1.00000 111 -0.7285 1.00000 112 -0.6438 1.00000 113 -0.6438 1.00000 114 -0.6088 1.00000 115 -0.6088 1.00000 116 -0.6088 1.00000 117 -0.6088 1.00000 118 -0.5865 1.00000 119 -0.5865 1.00000 120 -0.5865 1.00000 121 -0.5865 1.00000 122 -0.5774 1.00000 123 -0.5774 1.00000 124 -0.5328 1.00000 125 -0.5328 1.00000 126 -0.5328 1.00000 127 -0.5328 1.00000 128 -0.5128 1.00000 129 -0.5101 1.00000 130 -0.2896 1.00000 131 -0.0296 1.00000 132 -0.0296 1.00000 133 -0.0296 1.00000 134 -0.0296 1.00000 135 0.3246 1.00000 136 0.3246 1.00000 137 0.3246 1.00000 138 0.3246 1.00000 139 0.6869 1.00000 140 0.6869 1.00000 141 0.6869 1.00000 142 0.6869 1.00000 143 1.0250 1.00000 144 1.0250 1.00000 145 1.0250 1.00000 146 1.0250 1.00000 147 1.1354 1.00000 148 1.1354 1.00000 149 1.1615 1.00000 150 1.1615 1.00000 151 1.1937 1.00000 152 1.1937 1.00000 153 1.1937 1.00000 154 1.1937 1.00000 155 1.2560 1.00000 156 1.3027 1.00000 157 1.3027 1.00000 158 1.3027 1.00000 159 1.3027 1.00000 160 1.6781 1.00000 161 1.6781 1.00000 162 1.6781 1.00000 163 1.6781 1.00000 164 1.7679 1.00000 165 1.8767 1.00000 166 1.9294 1.00000 167 1.9294 1.00000 168 2.2367 1.00000 169 2.2367 1.00000 170 2.2367 1.00000 171 2.2367 1.00000 172 2.2760 1.00000 173 2.2760 1.00000 174 2.2772 1.00000 175 2.2772 1.00000 176 2.2772 1.00000 177 2.2772 1.00000 178 2.3043 1.00000 179 2.3890 1.00000 180 2.3890 1.00000 181 2.3890 1.00000 182 2.3890 1.00000 183 2.8034 1.00000 184 2.8034 1.00000 185 3.0315 1.00000 186 3.0315 1.00000 187 3.0747 1.00000 188 3.0747 1.00000 189 3.0747 1.00000 190 3.0747 1.00000 191 4.9133 1.00000 192 5.1142 1.00000 193 5.3391 1.00000 194 5.5569 1.00009 195 6.0288 0.94047 196 6.0288 0.94047 197 6.0288 0.94046 198 6.0288 0.94046 199 6.1347 0.59974 200 6.1347 0.59974 201 6.1347 0.59974 202 6.1347 0.59974 203 6.2267 0.22886 204 6.2268 0.22886 205 6.2268 0.22883 206 6.2268 0.22879 207 6.3215 0.00622 208 6.3215 0.00622 209 6.3215 0.00621 210 6.3215 0.00619 211 6.4098 -0.03531 212 6.4098 -0.03531 213 6.4098 -0.03531 214 6.4099 -0.03530 215 6.4791 -0.02292 216 6.4849 -0.02159 217 6.5258 -0.01306 218 6.5258 -0.01306 219 6.5278 -0.01271 220 6.5435 -0.01010 221 6.6671 -0.00095 222 6.7480 -0.00012 223 7.0062 -0.00000 224 7.0500 -0.00000 225 7.1287 -0.00000 226 7.2752 -0.00000 227 13.5800 0.00000 228 14.1036 0.00000 229 14.0890 0.00000 230 14.4227 0.00000 231 18.8054 0.00000 232 19.7823 0.00000 k-point 36 : 0.0000 0.0000 0.1429 band No. band energies occupation 1 -53.7442 1.00000 2 -53.7296 1.00000 3 -53.7296 1.00000 4 -53.7278 1.00000 5 -53.7271 1.00000 6 -53.7213 1.00000 7 -53.7143 1.00000 8 -53.7143 1.00000 9 -53.7138 1.00000 10 -53.7089 1.00000 11 -53.7055 1.00000 12 -53.7028 1.00000 13 -53.7028 1.00000 14 -53.6975 1.00000 15 -30.2144 1.00000 16 -30.1732 1.00000 17 -30.1732 1.00000 18 -30.1732 1.00000 19 -30.1732 1.00000 20 -30.1383 1.00000 21 -30.1383 1.00000 22 -30.1383 1.00000 23 -30.1383 1.00000 24 -30.0863 1.00000 25 -30.0479 1.00000 26 -30.0479 1.00000 27 -30.0479 1.00000 28 -30.0479 1.00000 29 -30.0093 1.00000 30 -29.9434 1.00000 31 -29.9434 1.00000 32 -29.9434 1.00000 33 -29.9434 1.00000 34 -29.9252 1.00000 35 -29.9252 1.00000 36 -29.9127 1.00000 37 -29.9127 1.00000 38 -29.9127 1.00000 39 -29.9127 1.00000 40 -29.9088 1.00000 41 -29.9088 1.00000 42 -29.9088 1.00000 43 -29.9088 1.00000 44 -29.9063 1.00000 45 -29.9063 1.00000 46 -29.8766 1.00000 47 -29.8459 1.00000 48 -29.8459 1.00000 49 -29.8459 1.00000 50 -29.8459 1.00000 51 -29.8413 1.00000 52 -29.8413 1.00000 53 -29.8413 1.00000 54 -29.8413 1.00000 55 -29.8391 1.00000 56 -29.8391 1.00000 57 -29.8273 1.00000 58 -29.8273 1.00000 59 -29.8273 1.00000 60 -29.8273 1.00000 61 -29.8200 1.00000 62 -29.8200 1.00000 63 -14.3896 1.00000 64 -13.9749 1.00000 65 -13.8800 1.00000 66 -13.8800 1.00000 67 -13.8800 1.00000 68 -13.8800 1.00000 69 -13.7357 1.00000 70 -13.4186 1.00000 71 -13.3188 1.00000 72 -13.2574 1.00000 73 -13.2008 1.00000 74 -13.2008 1.00000 75 -13.2008 1.00000 76 -13.2008 1.00000 77 -13.1604 1.00000 78 -13.1105 1.00000 79 -13.1105 1.00000 80 -13.1105 1.00000 81 -13.1105 1.00000 82 -12.9704 1.00000 83 -12.9704 1.00000 84 -12.9704 1.00000 85 -12.9704 1.00000 86 -12.9593 1.00000 87 -12.9294 1.00000 88 -12.9294 1.00000 89 -12.9294 1.00000 90 -12.9294 1.00000 91 -12.7984 1.00000 92 -12.7984 1.00000 93 -12.7984 1.00000 94 -12.7984 1.00000 95 -1.2505 1.00000 96 -1.2505 1.00000 97 -1.2505 1.00000 98 -1.2505 1.00000 99 -1.2172 1.00000 100 -1.2172 1.00000 101 -1.2172 1.00000 102 -1.2172 1.00000 103 -1.0448 1.00000 104 -1.0448 1.00000 105 -1.0448 1.00000 106 -1.0448 1.00000 107 -1.0363 1.00000 108 -1.0363 1.00000 109 -1.0363 1.00000 110 -1.0363 1.00000 111 -0.7484 1.00000 112 -0.6487 1.00000 113 -0.6487 1.00000 114 -0.6345 1.00000 115 -0.6345 1.00000 116 -0.6345 1.00000 117 -0.6345 1.00000 118 -0.5862 1.00000 119 -0.5862 1.00000 120 -0.5862 1.00000 121 -0.5862 1.00000 122 -0.5721 1.00000 123 -0.5721 1.00000 124 -0.5332 1.00000 125 -0.5332 1.00000 126 -0.5332 1.00000 127 -0.5332 1.00000 128 -0.5109 1.00000 129 -0.5053 1.00000 130 -0.2553 1.00000 131 0.0447 1.00000 132 0.0447 1.00000 133 0.0447 1.00000 134 0.0447 1.00000 135 0.4010 1.00000 136 0.4010 1.00000 137 0.4010 1.00000 138 0.4010 1.00000 139 0.5908 1.00000 140 0.5908 1.00000 141 0.5908 1.00000 142 0.5908 1.00000 143 1.0357 1.00000 144 1.0357 1.00000 145 1.0357 1.00000 146 1.0357 1.00000 147 1.1337 1.00000 148 1.1337 1.00000 149 1.1640 1.00000 150 1.1640 1.00000 151 1.1829 1.00000 152 1.1829 1.00000 153 1.1829 1.00000 154 1.1829 1.00000 155 1.1982 1.00000 156 1.2061 1.00000 157 1.2061 1.00000 158 1.2061 1.00000 159 1.2061 1.00000 160 1.7927 1.00000 161 1.8031 1.00000 162 1.8031 1.00000 163 1.8031 1.00000 164 1.8031 1.00000 165 1.8530 1.00000 166 1.9085 1.00000 167 1.9085 1.00000 168 2.2011 1.00000 169 2.2011 1.00000 170 2.2011 1.00000 171 2.2011 1.00000 172 2.2774 1.00000 173 2.2774 1.00000 174 2.2774 1.00000 175 2.2774 1.00000 176 2.3167 1.00000 177 2.3167 1.00000 178 2.3372 1.00000 179 2.3372 1.00000 180 2.3372 1.00000 181 2.3372 1.00000 182 2.3446 1.00000 183 2.7709 1.00000 184 2.7709 1.00000 185 3.0424 1.00000 186 3.0424 1.00000 187 3.1132 1.00000 188 3.1132 1.00000 189 3.1132 1.00000 190 3.1132 1.00000 191 4.9033 1.00000 192 5.1502 1.00000 193 5.3017 1.00000 194 5.5681 1.00012 195 6.0565 0.87543 196 6.0565 0.87543 197 6.0565 0.87543 198 6.0565 0.87543 199 6.1019 0.72897 200 6.1019 0.72897 201 6.1019 0.72897 202 6.1019 0.72897 203 6.1946 0.34996 204 6.1946 0.34996 205 6.1946 0.34996 206 6.1946 0.34994 207 6.3248 0.00228 208 6.3248 0.00228 209 6.3248 0.00228 210 6.3248 0.00228 211 6.4165 -0.03486 212 6.4165 -0.03486 213 6.4165 -0.03486 214 6.4165 -0.03486 215 6.4725 -0.02444 216 6.4732 -0.02429 217 6.5525 -0.00880 218 6.5525 -0.00879 219 6.5529 -0.00873 220 6.5578 -0.00808 221 6.6755 -0.00079 222 6.6909 -0.00054 223 6.8405 -0.00001 224 6.9865 -0.00000 225 7.0532 -0.00000 226 7.1030 -0.00000 227 7.1365 -0.00000 228 7.2475 -0.00000 229 13.7840 0.00000 230 14.4240 0.00000 231 18.8958 0.00000 232 19.5427 0.00000 k-point 37 : 0.0000 0.0000 0.0714 band No. band energies occupation 1 -53.7425 1.00000 2 -53.7296 1.00000 3 -53.7294 1.00000 4 -53.7288 1.00000 5 -53.7245 1.00000 6 -53.7203 1.00000 7 -53.7148 1.00000 8 -53.7143 1.00000 9 -53.7138 1.00000 10 -53.7110 1.00000 11 -53.7056 1.00000 12 -53.7028 1.00000 13 -53.7027 1.00000 14 -30.2176 1.00000 15 -30.1737 1.00000 16 -30.1737 1.00000 17 -30.1737 1.00000 18 -30.1737 1.00000 19 -30.1383 1.00000 20 -30.1383 1.00000 21 -30.1383 1.00000 22 -30.1383 1.00000 23 -30.0673 1.00000 24 -30.0464 1.00000 25 -30.0464 1.00000 26 -30.0464 1.00000 27 -30.0464 1.00000 28 -30.0285 1.00000 29 -29.9435 1.00000 30 -29.9435 1.00000 31 -29.9435 1.00000 32 -29.9435 1.00000 33 -29.9258 1.00000 34 -29.9258 1.00000 35 -29.9127 1.00000 36 -29.9127 1.00000 37 -29.9127 1.00000 38 -29.9127 1.00000 39 -29.9112 1.00000 40 -29.9112 1.00000 41 -29.9112 1.00000 42 -29.9112 1.00000 43 -29.9053 1.00000 44 -29.9053 1.00000 45 -29.8732 1.00000 46 -29.8446 1.00000 47 -29.8446 1.00000 48 -29.8446 1.00000 49 -29.8446 1.00000 50 -29.8413 1.00000 51 -29.8413 1.00000 52 -29.8413 1.00000 53 -29.8413 1.00000 54 -29.8402 1.00000 55 -29.8402 1.00000 56 -29.8273 1.00000 57 -29.8273 1.00000 58 -29.8273 1.00000 59 -29.8273 1.00000 60 -29.8194 1.00000 61 -29.8194 1.00000 62 -14.4001 1.00000 63 -13.9149 1.00000 64 -13.8802 1.00000 65 -13.8802 1.00000 66 -13.8802 1.00000 67 -13.8802 1.00000 68 -13.7945 1.00000 69 -13.4189 1.00000 70 -13.3119 1.00000 71 -13.2349 1.00000 72 -13.2005 1.00000 73 -13.2005 1.00000 74 -13.2005 1.00000 75 -13.2005 1.00000 76 -13.1860 1.00000 77 -13.1105 1.00000 78 -13.1105 1.00000 79 -13.1105 1.00000 80 -13.1105 1.00000 81 -12.9644 1.00000 82 -12.9644 1.00000 83 -12.9644 1.00000 84 -12.9644 1.00000 85 -12.9537 1.00000 86 -12.9355 1.00000 87 -12.9355 1.00000 88 -12.9355 1.00000 89 -12.9355 1.00000 90 -12.7983 1.00000 91 -12.7983 1.00000 92 -12.7983 1.00000 93 -12.7983 1.00000 94 -1.2508 1.00000 95 -1.2508 1.00000 96 -1.2508 1.00000 97 -1.2508 1.00000 98 -1.2276 1.00000 99 -1.2276 1.00000 100 -1.2276 1.00000 101 -1.2276 1.00000 102 -1.0418 1.00000 103 -1.0418 1.00000 104 -1.0418 1.00000 105 -1.0418 1.00000 106 -1.0334 1.00000 107 -1.0334 1.00000 108 -1.0334 1.00000 109 -1.0334 1.00000 110 -0.7609 1.00000 111 -0.6516 1.00000 112 -0.6516 1.00000 113 -0.6509 1.00000 114 -0.6509 1.00000 115 -0.6509 1.00000 116 -0.6509 1.00000 117 -0.5861 1.00000 118 -0.5861 1.00000 119 -0.5861 1.00000 120 -0.5861 1.00000 121 -0.5689 1.00000 122 -0.5689 1.00000 123 -0.5334 1.00000 124 -0.5334 1.00000 125 -0.5334 1.00000 126 -0.5334 1.00000 127 -0.5086 1.00000 128 -0.5035 1.00000 129 -0.2321 1.00000 130 0.1071 1.00000 131 0.1071 1.00000 132 0.1071 1.00000 133 0.1071 1.00000 134 0.4645 1.00000 135 0.4645 1.00000 136 0.4645 1.00000 137 0.4645 1.00000 138 0.5156 1.00000 139 0.5156 1.00000 140 0.5156 1.00000 141 0.5156 1.00000 142 1.0440 1.00000 143 1.0440 1.00000 144 1.0440 1.00000 145 1.0440 1.00000 146 1.1296 1.00000 147 1.1296 1.00000 148 1.1296 1.00000 149 1.1296 1.00000 150 1.1327 1.00000 151 1.1327 1.00000 152 1.1602 1.00000 153 1.1655 1.00000 154 1.1655 1.00000 155 1.1744 1.00000 156 1.1744 1.00000 157 1.1744 1.00000 158 1.1744 1.00000 159 1.8100 1.00000 160 1.8363 1.00000 161 1.8956 1.00000 162 1.8956 1.00000 163 1.9219 1.00000 164 1.9219 1.00000 165 1.9219 1.00000 166 1.9219 1.00000 167 2.1343 1.00000 168 2.1343 1.00000 169 2.1343 1.00000 170 2.1343 1.00000 171 2.2775 1.00000 172 2.2775 1.00000 173 2.2775 1.00000 174 2.2775 1.00000 175 2.3070 1.00000 176 2.3070 1.00000 177 2.3070 1.00000 178 2.3070 1.00000 179 2.3453 1.00000 180 2.3453 1.00000 181 2.3701 1.00000 182 2.7473 1.00000 183 2.7473 1.00000 184 3.0489 1.00000 185 3.0489 1.00000 186 3.1389 1.00000 187 3.1389 1.00000 188 3.1389 1.00000 189 3.1389 1.00000 190 4.8973 1.00000 191 5.1874 1.00000 192 5.2637 1.00000 193 5.5750 1.00015 194 6.0812 0.80151 195 6.0812 0.80151 196 6.0812 0.80151 197 6.0812 0.80151 198 6.0876 0.78014 199 6.0876 0.78014 200 6.0876 0.78013 201 6.0876 0.78012 202 6.1605 0.49152 203 6.1605 0.49152 204 6.1605 0.49149 205 6.1605 0.49144 206 6.3274 -0.00062 207 6.3274 -0.00062 208 6.3274 -0.00064 209 6.3276 -0.00084 210 6.4208 -0.03443 211 6.4208 -0.03443 212 6.4209 -0.03441 213 6.4223 -0.03425 214 6.4693 -0.02519 215 6.4750 -0.02387 216 6.5691 -0.00670 217 6.5819 -0.00537 218 6.5831 -0.00526 219 6.6969 -0.00047 220 6.7624 -0.00008 221 6.8537 -0.00001 222 6.9129 -0.00000 223 7.0512 -0.00000 224 7.1439 -0.00000 225 12.2339 0.00000 226 13.1107 0.00000 227 14.0079 0.00000 228 14.3487 0.00000 229 14.9632 0.00000 230 19.0651 0.00000 231 19.7736 0.00000 232 19.9640 0.00000 k-point 38 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -53.7438 1.00000 2 -53.7296 1.00000 3 -53.7292 1.00000 4 -53.7273 1.00000 5 -53.7259 1.00000 6 -53.7176 1.00000 7 -53.7157 1.00000 8 -53.7143 1.00000 9 -53.7137 1.00000 10 -53.7093 1.00000 11 -53.7058 1.00000 12 -53.7028 1.00000 13 -53.6982 1.00000 14 -30.2187 1.00000 15 -30.1739 1.00000 16 -30.1739 1.00000 17 -30.1739 1.00000 18 -30.1739 1.00000 19 -30.1383 1.00000 20 -30.1383 1.00000 21 -30.1383 1.00000 22 -30.1383 1.00000 23 -30.0479 1.00000 24 -30.0479 1.00000 25 -30.0458 1.00000 26 -30.0458 1.00000 27 -30.0458 1.00000 28 -30.0458 1.00000 29 -29.9435 1.00000 30 -29.9435 1.00000 31 -29.9435 1.00000 32 -29.9435 1.00000 33 -29.9260 1.00000 34 -29.9260 1.00000 35 -29.9127 1.00000 36 -29.9127 1.00000 37 -29.9127 1.00000 38 -29.9127 1.00000 39 -29.9121 1.00000 40 -29.9121 1.00000 41 -29.9121 1.00000 42 -29.9121 1.00000 43 -29.9050 1.00000 44 -29.9050 1.00000 45 -29.8721 1.00000 46 -29.8441 1.00000 47 -29.8441 1.00000 48 -29.8441 1.00000 49 -29.8441 1.00000 50 -29.8413 1.00000 51 -29.8413 1.00000 52 -29.8413 1.00000 53 -29.8413 1.00000 54 -29.8405 1.00000 55 -29.8405 1.00000 56 -29.8273 1.00000 57 -29.8273 1.00000 58 -29.8273 1.00000 59 -29.8273 1.00000 60 -29.8192 1.00000 61 -29.8192 1.00000 62 -14.4036 1.00000 63 -13.8803 1.00000 64 -13.8803 1.00000 65 -13.8803 1.00000 66 -13.8803 1.00000 67 -13.8544 1.00000 68 -13.8544 1.00000 69 -13.4191 1.00000 70 -13.3095 1.00000 71 -13.2109 1.00000 72 -13.2109 1.00000 73 -13.2005 1.00000 74 -13.2005 1.00000 75 -13.2005 1.00000 76 -13.2005 1.00000 77 -13.1105 1.00000 78 -13.1105 1.00000 79 -13.1105 1.00000 80 -13.1105 1.00000 81 -12.9614 1.00000 82 -12.9614 1.00000 83 -12.9614 1.00000 84 -12.9614 1.00000 85 -12.9517 1.00000 86 -12.9385 1.00000 87 -12.9385 1.00000 88 -12.9385 1.00000 89 -12.9385 1.00000 90 -12.7983 1.00000 91 -12.7983 1.00000 92 -12.7983 1.00000 93 -12.7983 1.00000 94 -1.2510 1.00000 95 -1.2510 1.00000 96 -1.2510 1.00000 97 -1.2510 1.00000 98 -1.2312 1.00000 99 -1.2312 1.00000 100 -1.2312 1.00000 101 -1.2312 1.00000 102 -1.0407 1.00000 103 -1.0407 1.00000 104 -1.0407 1.00000 105 -1.0407 1.00000 106 -1.0324 1.00000 107 -1.0324 1.00000 108 -1.0324 1.00000 109 -1.0324 1.00000 110 -0.7651 1.00000 111 -0.6565 1.00000 112 -0.6565 1.00000 113 -0.6565 1.00000 114 -0.6565 1.00000 115 -0.6526 1.00000 116 -0.6526 1.00000 117 -0.5860 1.00000 118 -0.5860 1.00000 119 -0.5860 1.00000 120 -0.5860 1.00000 121 -0.5677 1.00000 122 -0.5677 1.00000 123 -0.5335 1.00000 124 -0.5335 1.00000 125 -0.5335 1.00000 126 -0.5335 1.00000 127 -0.5053 1.00000 128 -0.5053 1.00000 129 -0.2238 1.00000 130 0.1341 1.00000 131 0.1341 1.00000 132 0.1341 1.00000 133 0.1341 1.00000 134 0.4845 1.00000 135 0.4845 1.00000 136 0.4845 1.00000 137 0.4845 1.00000 138 0.4905 1.00000 139 0.4905 1.00000 140 0.4905 1.00000 141 0.4905 1.00000 142 1.0473 1.00000 143 1.0473 1.00000 144 1.0473 1.00000 145 1.0473 1.00000 146 1.0991 1.00000 147 1.0991 1.00000 148 1.0991 1.00000 149 1.0991 1.00000 150 1.1324 1.00000 151 1.1324 1.00000 152 1.1469 1.00000 153 1.1660 1.00000 154 1.1660 1.00000 155 1.1710 1.00000 156 1.1710 1.00000 157 1.1710 1.00000 158 1.1710 1.00000 159 1.8232 1.00000 160 1.8232 1.00000 161 1.8913 1.00000 162 1.8913 1.00000 163 2.0112 1.00000 164 2.0112 1.00000 165 2.0112 1.00000 166 2.0112 1.00000 167 2.0607 1.00000 168 2.0607 1.00000 169 2.0607 1.00000 170 2.0607 1.00000 171 2.2775 1.00000 172 2.2775 1.00000 173 2.2775 1.00000 174 2.2775 1.00000 175 2.2985 1.00000 176 2.2985 1.00000 177 2.2985 1.00000 178 2.2985 1.00000 179 2.3558 1.00000 180 2.3558 1.00000 181 2.3788 1.00000 182 2.7385 1.00000 183 2.7385 1.00000 184 3.0511 1.00000 185 3.0511 1.00000 186 3.1479 1.00000 187 3.1479 1.00000 188 3.1479 1.00000 189 3.1479 1.00000 190 4.8953 1.00000 191 5.2254 1.00000 192 5.2254 1.00000 193 5.5772 1.00016 194 6.0741 0.82425 195 6.0741 0.82425 196 6.0741 0.82425 197 6.0741 0.82425 198 6.1129 0.68715 199 6.1129 0.68714 200 6.1129 0.68714 201 6.1129 0.68714 202 6.1340 0.60267 203 6.1340 0.60267 204 6.1340 0.60266 205 6.1340 0.60266 206 6.3284 -0.00168 207 6.3284 -0.00168 208 6.3284 -0.00168 209 6.3284 -0.00170 210 6.4222 -0.03426 211 6.4222 -0.03426 212 6.4222 -0.03426 213 6.4223 -0.03425 214 6.4675 -0.02559 215 6.4685 -0.02536 216 6.5744 -0.00612 217 6.5746 -0.00610 218 6.5761 -0.00595 219 6.5778 -0.00578 220 6.7276 -0.00022 221 6.7584 -0.00009 222 6.8267 -0.00001 223 7.0365 -0.00000 224 7.1019 -0.00000 225 7.1804 -0.00000 226 7.3166 -0.00000 227 13.0906 0.00000 228 13.6371 0.00000 229 14.9451 0.00000 230 18.5552 0.00000 231 19.2523 0.00000 232 19.7698 0.00000 spin component 2 k-point 1 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -53.4977 1.00000 2 -53.4949 1.00000 3 -53.4829 1.00000 4 -53.4827 1.00000 5 -53.4803 1.00000 6 -53.4793 1.00000 7 -53.4749 1.00000 8 -53.4721 1.00000 9 -53.4684 1.00000 10 -53.4644 1.00000 11 -53.4636 1.00000 12 -53.4601 1.00000 13 -53.4545 1.00000 14 -30.0470 1.00000 15 -30.0470 1.00000 16 -29.9899 1.00000 17 -29.9899 1.00000 18 -29.9899 1.00000 19 -29.9899 1.00000 20 -29.9297 1.00000 21 -29.9297 1.00000 22 -29.8851 1.00000 23 -29.8851 1.00000 24 -29.8851 1.00000 25 -29.8851 1.00000 26 -29.8812 1.00000 27 -29.8812 1.00000 28 -29.7726 1.00000 29 -29.7726 1.00000 30 -29.6589 1.00000 31 -29.6589 1.00000 32 -29.6589 1.00000 33 -29.6589 1.00000 34 -29.6549 1.00000 35 -29.6549 1.00000 36 -29.6507 1.00000 37 -29.6507 1.00000 38 -29.6507 1.00000 39 -29.6507 1.00000 40 -29.6424 1.00000 41 -29.6424 1.00000 42 -29.6273 1.00000 43 -29.6273 1.00000 44 -29.6129 1.00000 45 -29.6129 1.00000 46 -29.5984 1.00000 47 -29.5984 1.00000 48 -29.5925 1.00000 49 -29.5925 1.00000 50 -29.5925 1.00000 51 -29.5925 1.00000 52 -29.5749 1.00000 53 -29.5749 1.00000 54 -29.5749 1.00000 55 -29.5749 1.00000 56 -29.5685 1.00000 57 -29.5685 1.00000 58 -29.5555 1.00000 59 -29.5555 1.00000 60 -29.5402 1.00000 61 -29.5402 1.00000 62 -14.1809 1.00000 63 -14.1809 1.00000 64 -13.8373 1.00000 65 -13.8373 1.00000 66 -13.5700 1.00000 67 -13.5700 1.00000 68 -13.5700 1.00000 69 -13.5700 1.00000 70 -13.5254 1.00000 71 -13.5254 1.00000 72 -13.3133 1.00000 73 -13.3133 1.00000 74 -13.2179 1.00000 75 -13.2179 1.00000 76 -13.2044 1.00000 77 -13.2044 1.00000 78 -13.0805 1.00000 79 -13.0805 1.00000 80 -13.0805 1.00000 81 -13.0805 1.00000 82 -13.0584 1.00000 83 -13.0584 1.00000 84 -12.9152 1.00000 85 -12.9152 1.00000 86 -12.9152 1.00000 87 -12.9152 1.00000 88 -12.9066 1.00000 89 -12.9066 1.00000 90 -12.9066 1.00000 91 -12.9066 1.00000 92 -12.9051 1.00000 93 -12.9051 1.00000 94 -1.3035 1.00000 95 -1.3035 1.00000 96 -1.2626 1.00000 97 -1.2626 1.00000 98 -1.2626 1.00000 99 -1.2626 1.00000 100 -1.2280 1.00000 101 -1.2280 1.00000 102 -1.1992 1.00000 103 -1.1992 1.00000 104 -1.1992 1.00000 105 -1.1992 1.00000 106 -0.9775 1.00000 107 -0.9775 1.00000 108 -0.9775 1.00000 109 -0.9775 1.00000 110 -0.7802 1.00000 111 -0.7802 1.00000 112 -0.6621 1.00000 113 -0.6621 1.00000 114 -0.6621 1.00000 115 -0.6621 1.00000 116 -0.5737 1.00000 117 -0.5737 1.00000 118 -0.4976 1.00000 119 -0.4976 1.00000 120 -0.4410 1.00000 121 -0.4410 1.00000 122 -0.2440 1.00000 123 -0.2440 1.00000 124 -0.1963 1.00000 125 -0.1963 1.00000 126 0.1018 1.00000 127 0.1018 1.00000 128 0.1018 1.00000 129 0.1018 1.00000 130 0.1718 1.00000 131 0.1718 1.00000 132 0.1718 1.00000 133 0.1718 1.00000 134 0.5936 1.00000 135 0.5936 1.00000 136 0.6435 1.00000 137 0.6435 1.00000 138 0.6828 1.00000 139 0.6828 1.00000 140 0.6828 1.00000 141 0.6828 1.00000 142 0.8027 1.00000 143 0.8027 1.00000 144 0.8483 1.00000 145 0.8483 1.00000 146 0.8483 1.00000 147 0.8483 1.00000 148 0.8990 1.00000 149 0.8990 1.00000 150 0.8990 1.00000 151 0.8990 1.00000 152 1.0204 1.00000 153 1.0204 1.00000 154 1.0893 1.00000 155 1.0893 1.00000 156 1.1974 1.00000 157 1.1974 1.00000 158 1.6912 1.00000 159 1.6912 1.00000 160 1.7113 1.00000 161 1.7113 1.00000 162 1.8700 1.00000 163 1.8706 1.00000 164 1.8999 1.00000 165 1.9005 1.00000 166 2.0899 1.00000 167 2.0899 1.00000 168 2.0903 1.00000 169 2.1166 1.00000 170 2.3163 1.00000 171 2.3742 1.00000 172 2.4450 1.00000 173 2.4933 1.00000 174 2.5070 1.00000 175 6.0127 0.96950 176 6.0862 0.78491 177 6.1013 0.73116 178 6.1115 0.69283 179 6.1237 0.64479 180 6.1436 0.56252 181 6.1570 0.50600 182 6.1702 0.45025 183 6.1898 0.36929 184 6.2074 0.29948 185 6.2305 0.21591 186 6.2568 0.13453 187 6.2673 0.10658 188 6.2904 0.05495 189 6.3652 -0.02827 190 6.3946 -0.03514 191 6.4247 -0.03395 192 6.4620 -0.02685 193 6.4798 -0.02276 194 6.5007 -0.01807 195 6.5474 -0.00952 196 6.5546 -0.00851 197 6.5663 -0.00702 198 6.5870 -0.00491 199 6.6318 -0.00206 200 6.6929 -0.00052 201 6.7244 -0.00023 202 6.7454 -0.00013 203 6.7714 -0.00006 204 6.8595 -0.00000 205 6.9092 -0.00000 206 7.0958 -0.00000 207 7.1188 -0.00000 208 7.3760 -0.00000 209 7.4611 -0.00000 210 7.5195 -0.00000 211 7.5674 -0.00000 212 7.6779 -0.00000 213 7.6795 -0.00000 214 8.0304 -0.00000 215 8.4479 -0.00000 216 8.4460 -0.00000 217 8.6283 -0.00000 218 8.9069 -0.00000 219 8.9361 -0.00000 220 8.9923 -0.00000 221 9.0539 -0.00000 222 9.0792 -0.00000 223 9.4399 -0.00000 224 13.3401 0.00000 225 13.8856 0.00000 226 14.0035 0.00000 227 14.3532 0.00000 228 14.7931 0.00000 229 15.3100 0.00000 230 18.9489 0.00000 231 19.4682 0.00000 232 20.0521 0.00000 k-point 2 : 0.0000 0.4444 0.0000 band No. band energies occupation 1 -53.4989 1.00000 2 -53.4968 1.00000 3 -53.4833 1.00000 4 -53.4819 1.00000 5 -53.4807 1.00000 6 -53.4794 1.00000 7 -53.4773 1.00000 8 -53.4730 1.00000 9 -53.4703 1.00000 10 -53.4681 1.00000 11 -53.4642 1.00000 12 -53.4636 1.00000 13 -53.4565 1.00000 14 -53.4535 1.00000 15 -30.0501 1.00000 16 -30.0437 1.00000 17 -29.9925 1.00000 18 -29.9925 1.00000 19 -29.9870 1.00000 20 -29.9870 1.00000 21 -29.9378 1.00000 22 -29.9220 1.00000 23 -29.8923 1.00000 24 -29.8923 1.00000 25 -29.8829 1.00000 26 -29.8794 1.00000 27 -29.8783 1.00000 28 -29.8783 1.00000 29 -29.7828 1.00000 30 -29.7625 1.00000 31 -29.6617 1.00000 32 -29.6617 1.00000 33 -29.6559 1.00000 34 -29.6559 1.00000 35 -29.6558 1.00000 36 -29.6538 1.00000 37 -29.6518 1.00000 38 -29.6518 1.00000 39 -29.6499 1.00000 40 -29.6499 1.00000 41 -29.6433 1.00000 42 -29.6415 1.00000 43 -29.6277 1.00000 44 -29.6269 1.00000 45 -29.6142 1.00000 46 -29.6118 1.00000 47 -29.6053 1.00000 48 -29.5932 1.00000 49 -29.5932 1.00000 50 -29.5921 1.00000 51 -29.5921 1.00000 52 -29.5916 1.00000 53 -29.5790 1.00000 54 -29.5790 1.00000 55 -29.5736 1.00000 56 -29.5705 1.00000 57 -29.5705 1.00000 58 -29.5633 1.00000 59 -29.5563 1.00000 60 -29.5546 1.00000 61 -29.5406 1.00000 62 -29.5398 1.00000 63 -14.2218 1.00000 64 -14.1400 1.00000 65 -13.8403 1.00000 66 -13.8356 1.00000 67 -13.6297 1.00000 68 -13.6297 1.00000 69 -13.5898 1.00000 70 -13.5085 1.00000 71 -13.5085 1.00000 72 -13.4582 1.00000 73 -13.3317 1.00000 74 -13.2961 1.00000 75 -13.2301 1.00000 76 -13.2201 1.00000 77 -13.2158 1.00000 78 -13.1762 1.00000 79 -13.0956 1.00000 80 -13.0956 1.00000 81 -13.0881 1.00000 82 -13.0698 1.00000 83 -13.0698 1.00000 84 -13.0294 1.00000 85 -12.9250 1.00000 86 -12.9250 1.00000 87 -12.9230 1.00000 88 -12.9230 1.00000 89 -12.9170 1.00000 90 -12.9063 1.00000 91 -12.9063 1.00000 92 -12.8943 1.00000 93 -12.8859 1.00000 94 -12.8859 1.00000 95 -1.3732 1.00000 96 -1.3247 1.00000 97 -1.3247 1.00000 98 -1.2862 1.00000 99 -1.2201 1.00000 100 -1.2030 1.00000 101 -1.2030 1.00000 102 -1.1950 1.00000 103 -1.1950 1.00000 104 -1.1910 1.00000 105 -1.1910 1.00000 106 -1.1562 1.00000 107 -0.9867 1.00000 108 -0.9867 1.00000 109 -0.9641 1.00000 110 -0.9641 1.00000 111 -0.7872 1.00000 112 -0.7731 1.00000 113 -0.6715 1.00000 114 -0.6715 1.00000 115 -0.6538 1.00000 116 -0.6538 1.00000 117 -0.5819 1.00000 118 -0.5648 1.00000 119 -0.5030 1.00000 120 -0.4926 1.00000 121 -0.4578 1.00000 122 -0.4271 1.00000 123 -0.2958 1.00000 124 -0.2017 1.00000 125 -0.1976 1.00000 126 -0.1853 1.00000 127 -0.0123 1.00000 128 -0.0123 1.00000 129 0.1626 1.00000 130 0.1626 1.00000 131 0.1822 1.00000 132 0.1822 1.00000 133 0.2209 1.00000 134 0.2209 1.00000 135 0.4282 1.00000 136 0.5726 1.00000 137 0.5751 1.00000 138 0.6610 1.00000 139 0.6610 1.00000 140 0.6787 1.00000 141 0.6787 1.00000 142 0.6851 1.00000 143 0.6851 1.00000 144 0.7134 1.00000 145 0.7469 1.00000 146 0.8357 1.00000 147 0.8357 1.00000 148 0.8733 1.00000 149 0.8733 1.00000 150 1.0022 1.00000 151 1.0230 1.00000 152 1.0419 1.00000 153 1.0868 1.00000 154 1.0941 1.00000 155 1.1370 1.00000 156 1.1370 1.00000 157 1.1623 1.00000 158 1.2202 1.00000 159 1.6602 1.00000 160 1.6708 1.00000 161 1.7358 1.00000 162 1.7559 1.00000 163 1.7829 1.00000 164 1.8601 1.00000 165 1.8824 1.00000 166 2.0046 1.00000 167 2.0050 1.00000 168 2.0202 1.00000 169 2.1555 1.00000 170 2.1577 1.00000 171 2.2798 1.00000 172 2.3270 1.00000 173 2.3498 1.00000 174 2.4276 1.00000 175 2.4705 1.00000 176 2.4799 1.00000 177 2.5335 1.00000 178 2.5904 1.00000 179 5.9613 1.02360 180 6.0649 0.85186 181 6.1068 0.71053 182 6.1129 0.68722 183 6.1293 0.62205 184 6.1567 0.50765 185 6.1612 0.48859 186 6.1904 0.36688 187 6.2485 0.15859 188 6.2572 0.13345 189 6.2804 0.07575 190 6.2991 0.03906 191 6.3262 0.00074 192 6.3326 -0.00598 193 6.3695 -0.02994 194 6.3981 -0.03534 195 6.4217 -0.03432 196 6.4579 -0.02778 197 6.4791 -0.02292 198 6.5500 -0.00915 199 6.5655 -0.00712 200 6.5772 -0.00584 201 6.6027 -0.00367 202 6.6628 -0.00105 203 6.7060 -0.00037 204 6.7337 -0.00018 205 6.7636 -0.00008 206 6.7756 -0.00006 207 6.8071 -0.00002 208 6.9301 -0.00000 209 6.9884 -0.00000 210 7.2307 -0.00000 211 7.3538 -0.00000 212 7.4225 -0.00000 213 7.5068 -0.00000 214 7.5772 -0.00000 215 7.6765 -0.00000 216 7.7903 -0.00000 217 8.2368 -0.00000 218 8.6247 -0.00000 219 8.7234 -0.00000 220 8.9011 -0.00000 221 9.0260 -0.00000 222 9.0506 -0.00000 223 9.4319 -0.00000 224 9.4593 -0.00000 225 9.5976 -0.00000 226 13.4995 0.00000 227 13.6663 0.00000 228 13.7653 0.00000 229 14.0725 0.00000 230 15.1946 0.00000 231 19.3376 0.00000 232 20.0392 0.00000 k-point 3 : 0.0000 0.3889 0.0000 band No. band energies occupation 1 -53.4989 1.00000 2 -53.4933 1.00000 3 -53.4844 1.00000 4 -53.4822 1.00000 5 -53.4807 1.00000 6 -53.4789 1.00000 7 -53.4753 1.00000 8 -53.4721 1.00000 9 -53.4682 1.00000 10 -53.4648 1.00000 11 -53.4636 1.00000 12 -53.4591 1.00000 13 -53.4539 1.00000 14 -30.0527 1.00000 15 -30.0399 1.00000 16 -29.9948 1.00000 17 -29.9948 1.00000 18 -29.9838 1.00000 19 -29.9838 1.00000 20 -29.9462 1.00000 21 -29.9149 1.00000 22 -29.8998 1.00000 23 -29.8998 1.00000 24 -29.8843 1.00000 25 -29.8772 1.00000 26 -29.8720 1.00000 27 -29.8720 1.00000 28 -29.7928 1.00000 29 -29.7527 1.00000 30 -29.6640 1.00000 31 -29.6640 1.00000 32 -29.6565 1.00000 33 -29.6532 1.00000 34 -29.6532 1.00000 35 -29.6526 1.00000 36 -29.6525 1.00000 37 -29.6525 1.00000 38 -29.6494 1.00000 39 -29.6494 1.00000 40 -29.6441 1.00000 41 -29.6405 1.00000 42 -29.6282 1.00000 43 -29.6266 1.00000 44 -29.6157 1.00000 45 -29.6122 1.00000 46 -29.6108 1.00000 47 -29.5942 1.00000 48 -29.5942 1.00000 49 -29.5918 1.00000 50 -29.5918 1.00000 51 -29.5851 1.00000 52 -29.5826 1.00000 53 -29.5826 1.00000 54 -29.5785 1.00000 55 -29.5659 1.00000 56 -29.5659 1.00000 57 -29.5583 1.00000 58 -29.5571 1.00000 59 -29.5536 1.00000 60 -29.5412 1.00000 61 -29.5394 1.00000 62 -14.2612 1.00000 63 -14.0999 1.00000 64 -13.8441 1.00000 65 -13.8355 1.00000 66 -13.6860 1.00000 67 -13.6860 1.00000 68 -13.6498 1.00000 69 -13.4467 1.00000 70 -13.4467 1.00000 71 -13.3895 1.00000 72 -13.3508 1.00000 73 -13.2805 1.00000 74 -13.2529 1.00000 75 -13.2222 1.00000 76 -13.2137 1.00000 77 -13.1459 1.00000 78 -13.1173 1.00000 79 -13.1144 1.00000 80 -13.1144 1.00000 81 -13.0632 1.00000 82 -13.0632 1.00000 83 -13.0023 1.00000 84 -12.9400 1.00000 85 -12.9400 1.00000 86 -12.9299 1.00000 87 -12.9299 1.00000 88 -12.9289 1.00000 89 -12.8966 1.00000 90 -12.8966 1.00000 91 -12.8855 1.00000 92 -12.8645 1.00000 93 -12.8645 1.00000 94 -1.4265 1.00000 95 -1.3722 1.00000 96 -1.3722 1.00000 97 -1.3280 1.00000 98 -1.2067 1.00000 99 -1.2067 1.00000 100 -1.1906 1.00000 101 -1.1906 1.00000 102 -1.1262 1.00000 103 -1.1202 1.00000 104 -1.1202 1.00000 105 -1.0742 1.00000 106 -0.9947 1.00000 107 -0.9947 1.00000 108 -0.9393 1.00000 109 -0.9393 1.00000 110 -0.7943 1.00000 111 -0.7659 1.00000 112 -0.6819 1.00000 113 -0.6819 1.00000 114 -0.6467 1.00000 115 -0.6467 1.00000 116 -0.5895 1.00000 117 -0.5555 1.00000 118 -0.5084 1.00000 119 -0.4882 1.00000 120 -0.4772 1.00000 121 -0.4164 1.00000 122 -0.3408 1.00000 123 -0.2236 1.00000 124 -0.2012 1.00000 125 -0.1199 1.00000 126 -0.1188 1.00000 127 -0.1188 1.00000 128 0.1563 1.00000 129 0.1563 1.00000 130 0.1805 1.00000 131 0.1805 1.00000 132 0.2712 1.00000 133 0.3390 1.00000 134 0.3402 1.00000 135 0.3402 1.00000 136 0.4460 1.00000 137 0.4460 1.00000 138 0.5088 1.00000 139 0.6719 1.00000 140 0.6719 1.00000 141 0.6882 1.00000 142 0.6882 1.00000 143 0.7839 1.00000 144 0.8318 1.00000 145 0.8318 1.00000 146 0.8743 1.00000 147 0.9078 1.00000 148 0.9078 1.00000 149 0.9886 1.00000 150 1.0653 1.00000 151 1.0874 1.00000 152 1.1005 1.00000 153 1.1148 1.00000 154 1.2266 1.00000 155 1.2314 1.00000 156 1.3688 1.00000 157 1.3688 1.00000 158 1.6041 1.00000 159 1.6701 1.00000 160 1.6709 1.00000 161 1.7932 1.00000 162 1.8074 1.00000 163 1.8509 1.00000 164 1.8961 1.00000 165 1.9035 1.00000 166 1.9035 1.00000 167 2.1417 1.00000 168 2.1983 1.00000 169 2.1990 1.00000 170 2.2477 1.00000 171 2.3005 1.00000 172 2.3334 1.00000 173 2.3448 1.00000 174 2.4026 1.00000 175 2.4111 1.00000 176 2.4406 1.00000 177 2.4974 1.00000 178 2.5149 1.00000 179 2.5733 1.00000 180 2.6272 1.00000 181 5.9530 1.02774 182 6.0590 0.86857 183 6.1150 0.67931 184 6.1241 0.64312 185 6.1390 0.58189 186 6.1453 0.55541 187 6.1585 0.50003 188 6.1813 0.40386 189 6.2247 0.23619 190 6.2556 0.13773 191 6.2813 0.07363 192 6.3060 0.02757 193 6.3187 0.00963 194 6.3536 -0.02242 195 6.3735 -0.03127 196 6.4258 -0.03381 197 6.4624 -0.02677 198 6.4725 -0.02445 199 6.5169 -0.01473 200 6.5398 -0.01068 201 6.5551 -0.00844 202 6.5801 -0.00555 203 6.5972 -0.00407 204 6.6648 -0.00100 205 6.6869 -0.00060 206 6.7326 -0.00019 207 6.8163 -0.00002 208 6.8694 -0.00000 209 6.9418 -0.00000 210 6.9586 -0.00000 211 7.1447 -0.00000 212 7.2696 -0.00000 213 7.3991 -0.00000 214 7.5692 -0.00000 215 7.6096 -0.00000 216 7.7955 -0.00000 217 7.9388 -0.00000 218 8.3096 -0.00000 219 8.2872 -0.00000 220 8.6599 -0.00000 221 8.6565 -0.00000 222 8.7543 -0.00000 223 8.7886 -0.00000 224 8.9608 -0.00000 225 13.4749 0.00000 226 13.5856 0.00000 227 14.0023 0.00000 228 14.4747 0.00000 229 15.1846 0.00000 230 19.4769 0.00000 231 19.6273 0.00000 232 19.8694 0.00000 k-point 4 : 0.0000 0.3333 0.0000 band No. band energies occupation 1 -53.5011 1.00000 2 -53.4951 1.00000 3 -53.4855 1.00000 4 -53.4850 1.00000 5 -53.4808 1.00000 6 -53.4796 1.00000 7 -53.4786 1.00000 8 -53.4766 1.00000 9 -53.4712 1.00000 10 -53.4679 1.00000 11 -53.4660 1.00000 12 -53.4629 1.00000 13 -53.4620 1.00000 14 -53.4566 1.00000 15 -53.4504 1.00000 16 -30.0551 1.00000 17 -30.0358 1.00000 18 -29.9967 1.00000 19 -29.9967 1.00000 20 -29.9802 1.00000 21 -29.9802 1.00000 22 -29.9546 1.00000 23 -29.9084 1.00000 24 -29.9075 1.00000 25 -29.9075 1.00000 26 -29.8856 1.00000 27 -29.8747 1.00000 28 -29.8664 1.00000 29 -29.8664 1.00000 30 -29.8026 1.00000 31 -29.7433 1.00000 32 -29.6658 1.00000 33 -29.6658 1.00000 34 -29.6569 1.00000 35 -29.6550 1.00000 36 -29.6550 1.00000 37 -29.6514 1.00000 38 -29.6490 1.00000 39 -29.6490 1.00000 40 -29.6489 1.00000 41 -29.6489 1.00000 42 -29.6448 1.00000 43 -29.6395 1.00000 44 -29.6288 1.00000 45 -29.6263 1.00000 46 -29.6188 1.00000 47 -29.6173 1.00000 48 -29.6099 1.00000 49 -29.5954 1.00000 50 -29.5954 1.00000 51 -29.5917 1.00000 52 -29.5917 1.00000 53 -29.5857 1.00000 54 -29.5857 1.00000 55 -29.5833 1.00000 56 -29.5790 1.00000 57 -29.5615 1.00000 58 -29.5615 1.00000 59 -29.5578 1.00000 60 -29.5536 1.00000 61 -29.5526 1.00000 62 -29.5418 1.00000 63 -29.5391 1.00000 64 -14.2982 1.00000 65 -14.0615 1.00000 66 -13.8486 1.00000 67 -13.8370 1.00000 68 -13.7376 1.00000 69 -13.7376 1.00000 70 -13.7044 1.00000 71 -13.3862 1.00000 72 -13.3862 1.00000 73 -13.3697 1.00000 74 -13.3210 1.00000 75 -13.2727 1.00000 76 -13.2666 1.00000 77 -13.2242 1.00000 78 -13.2116 1.00000 79 -13.1447 1.00000 80 -13.1356 1.00000 81 -13.1356 1.00000 82 -13.1142 1.00000 83 -13.0606 1.00000 84 -13.0606 1.00000 85 -12.9785 1.00000 86 -12.9516 1.00000 87 -12.9516 1.00000 88 -12.9399 1.00000 89 -12.9359 1.00000 90 -12.9359 1.00000 91 -12.8859 1.00000 92 -12.8859 1.00000 93 -12.8800 1.00000 94 -12.8444 1.00000 95 -12.8444 1.00000 96 -1.4613 1.00000 97 -1.4019 1.00000 98 -1.4019 1.00000 99 -1.3510 1.00000 100 -1.2102 1.00000 101 -1.2102 1.00000 102 -1.1857 1.00000 103 -1.1857 1.00000 104 -1.0668 1.00000 105 -1.0668 1.00000 106 -1.0251 1.00000 107 -1.0027 1.00000 108 -1.0027 1.00000 109 -0.9858 1.00000 110 -0.8899 1.00000 111 -0.8899 1.00000 112 -0.8029 1.00000 113 -0.7589 1.00000 114 -0.6935 1.00000 115 -0.6935 1.00000 116 -0.6410 1.00000 117 -0.6410 1.00000 118 -0.5962 1.00000 119 -0.5460 1.00000 120 -0.5137 1.00000 121 -0.4988 1.00000 122 -0.4848 1.00000 123 -0.4094 1.00000 124 -0.3793 1.00000 125 -0.2800 1.00000 126 -0.2158 1.00000 127 -0.2158 1.00000 128 -0.2051 1.00000 129 -0.0486 1.00000 130 0.0955 1.00000 131 0.0955 1.00000 132 0.1086 1.00000 133 0.1513 1.00000 134 0.1527 1.00000 135 0.1527 1.00000 136 0.3293 1.00000 137 0.3293 1.00000 138 0.4455 1.00000 139 0.4491 1.00000 140 0.4491 1.00000 141 0.6620 1.00000 142 0.6620 1.00000 143 0.7000 1.00000 144 0.7000 1.00000 145 0.8382 1.00000 146 0.8382 1.00000 147 0.8543 1.00000 148 0.9519 1.00000 149 0.9520 1.00000 150 0.9701 1.00000 151 0.9809 1.00000 152 1.0553 1.00000 153 1.0893 1.00000 154 1.0923 1.00000 155 1.1117 1.00000 156 1.2356 1.00000 157 1.4151 1.00000 158 1.5646 1.00000 159 1.6073 1.00000 160 1.7105 1.00000 161 1.8213 1.00000 162 1.8805 1.00000 163 2.2165 1.00000 164 2.5438 1.00000 165 5.9584 1.02515 166 6.0713 0.83276 167 6.1376 0.58778 168 6.1404 0.57604 169 6.1505 0.53352 170 6.1652 0.47167 171 6.1898 0.36918 172 6.2021 0.32015 173 6.2367 0.19544 174 6.2825 0.07110 175 6.3136 0.01636 176 6.3242 0.00294 177 6.3603 -0.02606 178 6.3983 -0.03536 179 6.4223 -0.03425 180 6.4431 -0.03089 181 6.4884 -0.02079 182 6.5107 -0.01597 183 6.5219 -0.01377 184 6.5482 -0.00940 185 6.5581 -0.00804 186 6.5768 -0.00588 187 6.5958 -0.00418 188 6.6240 -0.00241 189 6.6789 -0.00073 190 6.7283 -0.00021 191 6.7874 -0.00004 192 6.8578 -0.00000 193 6.9232 -0.00000 194 6.9569 -0.00000 195 6.9869 -0.00000 196 7.1869 -0.00000 197 7.2791 -0.00000 198 7.3322 -0.00000 199 7.4069 -0.00000 200 7.4267 -0.00000 201 7.4940 -0.00000 202 7.6209 -0.00000 203 7.6976 -0.00000 204 7.8698 -0.00000 205 8.0422 -0.00000 206 8.0853 -0.00000 207 8.2084 -0.00000 208 8.5414 -0.00000 209 8.5775 -0.00000 210 8.6591 -0.00000 211 8.6719 -0.00000 212 8.7449 -0.00000 213 8.7938 -0.00000 214 8.8801 -0.00000 215 8.9449 -0.00000 216 9.0658 -0.00000 217 9.2320 -0.00000 218 9.3628 -0.00000 219 9.4992 -0.00000 220 13.0456 0.00000 221 13.0647 0.00000 222 13.1826 0.00000 223 13.2563 0.00000 224 14.0387 0.00000 225 14.4946 0.00000 226 14.6096 0.00000 227 14.8318 0.00000 228 14.9735 0.00000 229 15.4643 0.00000 230 15.8911 0.00000 231 16.1024 0.00000 232 20.0476 0.00000 k-point 5 : 0.0000 0.2778 0.0000 band No. band energies occupation 1 -53.5011 1.00000 2 -53.4918 1.00000 3 -53.4856 1.00000 4 -53.4835 1.00000 5 -53.4793 1.00000 6 -53.4783 1.00000 7 -53.4773 1.00000 8 -53.4720 1.00000 9 -53.4698 1.00000 10 -53.4669 1.00000 11 -53.4647 1.00000 12 -53.4632 1.00000 13 -53.4594 1.00000 14 -53.4580 1.00000 15 -30.0570 1.00000 16 -30.0313 1.00000 17 -29.9984 1.00000 18 -29.9984 1.00000 19 -29.9763 1.00000 20 -29.9763 1.00000 21 -29.9631 1.00000 22 -29.9151 1.00000 23 -29.9151 1.00000 24 -29.9027 1.00000 25 -29.8866 1.00000 26 -29.8719 1.00000 27 -29.8615 1.00000 28 -29.8615 1.00000 29 -29.8119 1.00000 30 -29.7346 1.00000 31 -29.6672 1.00000 32 -29.6672 1.00000 33 -29.6569 1.00000 34 -29.6569 1.00000 35 -29.6568 1.00000 36 -29.6502 1.00000 37 -29.6488 1.00000 38 -29.6488 1.00000 39 -29.6454 1.00000 40 -29.6453 1.00000 41 -29.6453 1.00000 42 -29.6384 1.00000 43 -29.6294 1.00000 44 -29.6261 1.00000 45 -29.6251 1.00000 46 -29.6191 1.00000 47 -29.6091 1.00000 48 -29.5968 1.00000 49 -29.5968 1.00000 50 -29.5918 1.00000 51 -29.5918 1.00000 52 -29.5882 1.00000 53 -29.5882 1.00000 54 -29.5876 1.00000 55 -29.5735 1.00000 56 -29.5585 1.00000 57 -29.5574 1.00000 58 -29.5574 1.00000 59 -29.5516 1.00000 60 -29.5493 1.00000 61 -29.5424 1.00000 62 -29.5389 1.00000 63 -14.3317 1.00000 64 -14.0256 1.00000 65 -13.8534 1.00000 66 -13.8405 1.00000 67 -13.7834 1.00000 68 -13.7834 1.00000 69 -13.7525 1.00000 70 -13.3877 1.00000 71 -13.3286 1.00000 72 -13.3286 1.00000 73 -13.2894 1.00000 74 -13.2560 1.00000 75 -13.2546 1.00000 76 -13.2260 1.00000 77 -13.2078 1.00000 78 -13.1695 1.00000 79 -13.1573 1.00000 80 -13.1573 1.00000 81 -13.0820 1.00000 82 -13.0615 1.00000 83 -13.0615 1.00000 84 -12.9601 1.00000 85 -12.9601 1.00000 86 -12.9591 1.00000 87 -12.9498 1.00000 88 -12.9410 1.00000 89 -12.9410 1.00000 90 -12.8791 1.00000 91 -12.8742 1.00000 92 -12.8742 1.00000 93 -12.8272 1.00000 94 -12.8272 1.00000 95 -1.4757 1.00000 96 -1.4117 1.00000 97 -1.4117 1.00000 98 -1.3531 1.00000 99 -1.2134 1.00000 100 -1.2134 1.00000 101 -1.1802 1.00000 102 -1.1802 1.00000 103 -1.0385 1.00000 104 -1.0385 1.00000 105 -1.0111 1.00000 106 -1.0111 1.00000 107 -0.9212 1.00000 108 -0.8956 1.00000 109 -0.8168 1.00000 110 -0.8126 1.00000 111 -0.8126 1.00000 112 -0.7524 1.00000 113 -0.7077 1.00000 114 -0.7077 1.00000 115 -0.6365 1.00000 116 -0.6365 1.00000 117 -0.6020 1.00000 118 -0.5363 1.00000 119 -0.5219 1.00000 120 -0.5186 1.00000 121 -0.4827 1.00000 122 -0.4114 1.00000 123 -0.4067 1.00000 124 -0.3792 1.00000 125 -0.3020 1.00000 126 -0.3020 1.00000 127 -0.2086 1.00000 128 -0.1200 1.00000 129 -0.0859 1.00000 130 -0.0859 1.00000 131 0.0345 1.00000 132 0.0880 1.00000 133 0.1512 1.00000 134 0.1512 1.00000 135 0.3302 1.00000 136 0.3302 1.00000 137 0.3857 1.00000 138 0.5234 1.00000 139 0.5234 1.00000 140 0.6489 1.00000 141 0.6489 1.00000 142 0.7416 1.00000 143 0.7416 1.00000 144 0.8547 1.00000 145 0.8547 1.00000 146 0.9240 1.00000 147 0.9797 1.00000 148 0.9833 1.00000 149 1.0039 1.00000 150 1.0039 1.00000 151 1.0363 1.00000 152 1.1003 1.00000 153 1.1123 1.00000 154 1.1153 1.00000 155 1.2234 1.00000 156 1.4665 1.00000 157 1.4845 1.00000 158 1.5587 1.00000 159 1.6723 1.00000 160 1.6723 1.00000 161 1.7134 1.00000 162 1.7852 1.00000 163 1.7874 1.00000 164 1.8395 1.00000 165 1.8472 1.00000 166 1.9309 1.00000 167 2.0225 1.00000 168 2.1951 1.00000 169 2.2139 1.00000 170 2.2152 1.00000 171 2.2249 1.00000 172 2.2937 1.00000 173 2.3159 1.00000 174 2.3267 1.00000 175 2.3516 1.00000 176 2.3652 1.00000 177 2.3734 1.00000 178 2.3793 1.00000 179 2.4241 1.00000 180 2.4557 1.00000 181 2.9025 1.00000 182 5.7346 1.00534 183 5.8614 1.02830 184 6.0523 0.88646 185 6.1575 0.50416 186 6.1817 0.40237 187 6.1848 0.38940 188 6.2056 0.30666 189 6.2279 0.22477 190 6.2566 0.13494 191 6.2825 0.07109 192 6.2987 0.03973 193 6.3269 -0.00005 194 6.3374 -0.01043 195 6.3983 -0.03536 196 6.4296 -0.03326 197 6.4413 -0.03124 198 6.4927 -0.01982 199 6.5051 -0.01712 200 6.5512 -0.00897 201 6.5645 -0.00724 202 6.5925 -0.00444 203 6.6139 -0.00296 204 6.6502 -0.00139 205 6.6631 -0.00104 206 6.7193 -0.00027 207 6.7495 -0.00012 208 6.7813 -0.00005 209 6.9160 -0.00000 210 7.0120 -0.00000 211 7.0468 -0.00000 212 7.1181 -0.00000 213 7.2130 -0.00000 214 7.3816 -0.00000 215 7.4490 -0.00000 216 7.5911 -0.00000 217 7.7163 -0.00000 218 7.8182 -0.00000 219 8.3482 -0.00000 220 8.4822 -0.00000 221 8.5285 -0.00000 222 8.6408 -0.00000 223 8.6370 -0.00000 224 8.8559 -0.00000 225 8.8422 -0.00000 226 8.9041 -0.00000 227 9.6073 -0.00000 228 13.0671 0.00000 229 14.5774 0.00000 230 14.9179 0.00000 231 18.8214 0.00000 232 19.5716 0.00000 k-point 6 : 0.0000 0.2222 0.0000 band No. band energies occupation 1 -53.5016 1.00000 2 -53.4916 1.00000 3 -53.4857 1.00000 4 -53.4836 1.00000 5 -53.4785 1.00000 6 -53.4770 1.00000 7 -53.4734 1.00000 8 -53.4725 1.00000 9 -53.4700 1.00000 10 -53.4669 1.00000 11 -53.4626 1.00000 12 -53.4600 1.00000 13 -53.4534 1.00000 14 -30.0586 1.00000 15 -30.0264 1.00000 16 -29.9998 1.00000 17 -29.9998 1.00000 18 -29.9720 1.00000 19 -29.9720 1.00000 20 -29.9715 1.00000 21 -29.9228 1.00000 22 -29.9228 1.00000 23 -29.8979 1.00000 24 -29.8875 1.00000 25 -29.8686 1.00000 26 -29.8574 1.00000 27 -29.8574 1.00000 28 -29.8208 1.00000 29 -29.7269 1.00000 30 -29.6680 1.00000 31 -29.6680 1.00000 32 -29.6590 1.00000 33 -29.6590 1.00000 34 -29.6563 1.00000 35 -29.6491 1.00000 36 -29.6488 1.00000 37 -29.6488 1.00000 38 -29.6460 1.00000 39 -29.6418 1.00000 40 -29.6418 1.00000 41 -29.6374 1.00000 42 -29.6310 1.00000 43 -29.6301 1.00000 44 -29.6259 1.00000 45 -29.6210 1.00000 46 -29.6082 1.00000 47 -29.5984 1.00000 48 -29.5984 1.00000 49 -29.5920 1.00000 50 -29.5920 1.00000 51 -29.5916 1.00000 52 -29.5901 1.00000 53 -29.5901 1.00000 54 -29.5688 1.00000 55 -29.5590 1.00000 56 -29.5537 1.00000 57 -29.5537 1.00000 58 -29.5505 1.00000 59 -29.5455 1.00000 60 -29.5431 1.00000 61 -29.5387 1.00000 62 -14.3606 1.00000 63 -13.9927 1.00000 64 -13.8581 1.00000 65 -13.8462 1.00000 66 -13.8222 1.00000 67 -13.8222 1.00000 68 -13.7931 1.00000 69 -13.4039 1.00000 70 -13.3030 1.00000 71 -13.2754 1.00000 72 -13.2754 1.00000 73 -13.2444 1.00000 74 -13.2277 1.00000 75 -13.2188 1.00000 76 -13.1908 1.00000 77 -13.1794 1.00000 78 -13.1777 1.00000 79 -13.1777 1.00000 80 -13.0658 1.00000 81 -13.0658 1.00000 82 -13.0503 1.00000 83 -12.9663 1.00000 84 -12.9663 1.00000 85 -12.9581 1.00000 86 -12.9452 1.00000 87 -12.9452 1.00000 88 -12.9450 1.00000 89 -12.8839 1.00000 90 -12.8616 1.00000 91 -12.8616 1.00000 92 -12.8142 1.00000 93 -12.8142 1.00000 94 -1.4686 1.00000 95 -1.4005 1.00000 96 -1.4005 1.00000 97 -1.3329 1.00000 98 -1.2163 1.00000 99 -1.2163 1.00000 100 -1.1743 1.00000 101 -1.1743 1.00000 102 -1.0252 1.00000 103 -1.0252 1.00000 104 -1.0199 1.00000 105 -1.0199 1.00000 106 -0.8454 1.00000 107 -0.8190 1.00000 108 -0.8088 1.00000 109 -0.7468 1.00000 110 -0.7288 1.00000 111 -0.7288 1.00000 112 -0.7227 1.00000 113 -0.7227 1.00000 114 -0.6330 1.00000 115 -0.6330 1.00000 116 -0.6069 1.00000 117 -0.5459 1.00000 118 -0.5267 1.00000 119 -0.5229 1.00000 120 -0.4941 1.00000 121 -0.4819 1.00000 122 -0.4374 1.00000 123 -0.4090 1.00000 124 -0.3764 1.00000 125 -0.3764 1.00000 126 -0.3323 1.00000 127 -0.2692 1.00000 128 -0.2692 1.00000 129 -0.2113 1.00000 130 0.0693 1.00000 131 0.1189 1.00000 132 0.1508 1.00000 133 0.1508 1.00000 134 0.3300 1.00000 135 0.3621 1.00000 136 0.3621 1.00000 137 0.5471 1.00000 138 0.5471 1.00000 139 0.6323 1.00000 140 0.6323 1.00000 141 0.8253 1.00000 142 0.8253 1.00000 143 0.8821 1.00000 144 0.8821 1.00000 145 0.9012 1.00000 146 0.9865 1.00000 147 0.9922 1.00000 148 1.0614 1.00000 149 1.0614 1.00000 150 1.0799 1.00000 151 1.1138 1.00000 152 1.1223 1.00000 153 1.1332 1.00000 154 1.2079 1.00000 155 1.3758 1.00000 156 1.4251 1.00000 157 1.5512 1.00000 158 1.5512 1.00000 159 1.6785 1.00000 160 1.7529 1.00000 161 1.8367 1.00000 162 1.8652 1.00000 163 1.9512 1.00000 164 1.9555 1.00000 165 1.9565 1.00000 166 2.1170 1.00000 167 2.1262 1.00000 168 2.1729 1.00000 169 2.1900 1.00000 170 2.1958 1.00000 171 2.2210 1.00000 172 2.2236 1.00000 173 2.2854 1.00000 174 2.3108 1.00000 175 2.3185 1.00000 176 2.3560 1.00000 177 2.3773 1.00000 178 2.3889 1.00000 179 2.4404 1.00000 180 2.4670 1.00000 181 2.5052 1.00000 182 2.8837 1.00000 183 3.0846 1.00000 184 5.5184 1.00003 185 5.7190 1.00402 186 5.8326 1.02172 187 6.0279 0.94223 188 6.2018 0.32119 189 6.2059 0.30542 190 6.2226 0.24338 191 6.2346 0.20233 192 6.2523 0.14727 193 6.2757 0.08627 194 6.2877 0.06043 195 6.3026 0.03307 196 6.3492 -0.01960 197 6.3558 -0.02370 198 6.4681 -0.02545 199 6.5136 -0.01538 200 6.5268 -0.01288 201 6.5439 -0.01004 202 6.5589 -0.00794 203 6.5915 -0.00453 204 6.6127 -0.00302 205 6.6232 -0.00245 206 6.6469 -0.00149 207 6.6839 -0.00064 208 6.6983 -0.00045 209 6.7514 -0.00011 210 6.8280 -0.00001 211 6.9355 -0.00000 212 7.0050 -0.00000 213 7.0848 -0.00000 214 7.2064 -0.00000 215 7.2507 -0.00000 216 7.2781 -0.00000 217 7.3404 -0.00000 218 7.5999 -0.00000 219 7.6838 -0.00000 220 7.8447 -0.00000 221 7.8894 -0.00000 222 8.0425 -0.00000 223 8.2802 -0.00000 224 8.4709 -0.00000 225 8.6067 -0.00000 226 9.0079 -0.00000 227 9.8376 -0.00000 228 13.3581 0.00000 229 14.5728 0.00000 230 18.4466 0.00000 231 18.8971 0.00000 232 19.4468 0.00000 k-point 7 : 0.0000 0.1667 0.0000 band No. band energies occupation 1 -53.5021 1.00000 2 -53.4912 1.00000 3 -53.4866 1.00000 4 -53.4841 1.00000 5 -53.4794 1.00000 6 -53.4764 1.00000 7 -53.4758 1.00000 8 -53.4745 1.00000 9 -53.4707 1.00000 10 -53.4688 1.00000 11 -53.4662 1.00000 12 -53.4626 1.00000 13 -53.4585 1.00000 14 -53.4503 1.00000 15 -30.0599 1.00000 16 -30.0210 1.00000 17 -30.0008 1.00000 18 -30.0008 1.00000 19 -29.9797 1.00000 20 -29.9672 1.00000 21 -29.9672 1.00000 22 -29.9302 1.00000 23 -29.9302 1.00000 24 -29.8940 1.00000 25 -29.8881 1.00000 26 -29.8648 1.00000 27 -29.8542 1.00000 28 -29.8542 1.00000 29 -29.8291 1.00000 30 -29.7204 1.00000 31 -29.6684 1.00000 32 -29.6684 1.00000 33 -29.6611 1.00000 34 -29.6611 1.00000 35 -29.6553 1.00000 36 -29.6487 1.00000 37 -29.6487 1.00000 38 -29.6482 1.00000 39 -29.6464 1.00000 40 -29.6385 1.00000 41 -29.6385 1.00000 42 -29.6364 1.00000 43 -29.6364 1.00000 44 -29.6309 1.00000 45 -29.6258 1.00000 46 -29.6227 1.00000 47 -29.6072 1.00000 48 -29.6000 1.00000 49 -29.6000 1.00000 50 -29.5951 1.00000 51 -29.5922 1.00000 52 -29.5922 1.00000 53 -29.5914 1.00000 54 -29.5914 1.00000 55 -29.5650 1.00000 56 -29.5594 1.00000 57 -29.5507 1.00000 58 -29.5507 1.00000 59 -29.5495 1.00000 60 -29.5439 1.00000 61 -29.5425 1.00000 62 -29.5385 1.00000 63 -14.3840 1.00000 64 -13.9631 1.00000 65 -13.8622 1.00000 66 -13.8542 1.00000 67 -13.8533 1.00000 68 -13.8533 1.00000 69 -13.8255 1.00000 70 -13.4175 1.00000 71 -13.3135 1.00000 72 -13.2358 1.00000 73 -13.2289 1.00000 74 -13.2278 1.00000 75 -13.2278 1.00000 76 -13.2150 1.00000 77 -13.2079 1.00000 78 -13.1951 1.00000 79 -13.1951 1.00000 80 -13.1223 1.00000 81 -13.0738 1.00000 82 -13.0738 1.00000 83 -13.0204 1.00000 84 -12.9706 1.00000 85 -12.9706 1.00000 86 -12.9647 1.00000 87 -12.9485 1.00000 88 -12.9485 1.00000 89 -12.9371 1.00000 90 -12.8954 1.00000 91 -12.8484 1.00000 92 -12.8484 1.00000 93 -12.8063 1.00000 94 -12.8063 1.00000 95 -1.4393 1.00000 96 -1.3684 1.00000 97 -1.3684 1.00000 98 -1.2892 1.00000 99 -1.2186 1.00000 100 -1.2186 1.00000 101 -1.1688 1.00000 102 -1.1688 1.00000 103 -1.0283 1.00000 104 -1.0283 1.00000 105 -1.0185 1.00000 106 -1.0185 1.00000 107 -0.9059 1.00000 108 -0.7677 1.00000 109 -0.7677 1.00000 110 -0.7422 1.00000 111 -0.7314 1.00000 112 -0.7231 1.00000 113 -0.6352 1.00000 114 -0.6352 1.00000 115 -0.6306 1.00000 116 -0.6306 1.00000 117 -0.6107 1.00000 118 -0.5822 1.00000 119 -0.5699 1.00000 120 -0.5309 1.00000 121 -0.5263 1.00000 122 -0.5175 1.00000 123 -0.4826 1.00000 124 -0.4573 1.00000 125 -0.4383 1.00000 126 -0.4383 1.00000 127 -0.4180 1.00000 128 -0.4180 1.00000 129 -0.4177 1.00000 130 -0.2132 1.00000 131 0.0748 1.00000 132 0.1510 1.00000 133 0.1510 1.00000 134 0.2100 1.00000 135 0.2786 1.00000 136 0.4024 1.00000 137 0.4024 1.00000 138 0.5418 1.00000 139 0.5418 1.00000 140 0.6120 1.00000 141 0.6137 1.00000 142 0.8107 1.00000 143 0.9234 1.00000 144 0.9268 1.00000 145 0.9481 1.00000 146 0.9893 1.00000 147 1.0084 1.00000 148 1.0853 1.00000 149 1.1182 1.00000 150 1.1370 1.00000 151 1.1835 1.00000 152 1.2084 1.00000 153 1.5229 1.00000 154 2.0317 1.00000 155 2.5026 1.00000 156 2.7845 1.00000 157 5.3792 1.00000 158 5.6441 1.00084 159 5.7461 1.00651 160 5.9944 0.99507 161 6.2150 0.27117 162 6.2197 0.25400 163 6.2625 0.11914 164 6.2659 0.11019 165 6.3072 0.02581 166 6.3114 0.01951 167 6.3277 -0.00093 168 6.3325 -0.00590 169 6.3554 -0.02349 170 6.3858 -0.03411 171 6.4578 -0.02780 172 6.4747 -0.02394 173 6.5320 -0.01196 174 6.5330 -0.01179 175 6.5533 -0.00868 176 6.5832 -0.00525 177 6.6042 -0.00357 178 6.6429 -0.00163 179 6.6570 -0.00120 180 6.6648 -0.00100 181 6.6730 -0.00083 182 6.6863 -0.00061 183 6.7317 -0.00019 184 6.7661 -0.00008 185 6.7928 -0.00003 186 6.8496 -0.00001 187 6.9164 -0.00000 188 6.9551 -0.00000 189 7.0289 -0.00000 190 7.0759 -0.00000 191 7.2301 -0.00000 192 7.2780 -0.00000 193 7.4190 -0.00000 194 7.4328 -0.00000 195 7.4343 -0.00000 196 7.5866 -0.00000 197 7.7730 -0.00000 198 7.8243 -0.00000 199 7.8597 -0.00000 200 7.8751 -0.00000 201 7.9465 -0.00000 202 8.0576 -0.00000 203 8.1151 -0.00000 204 8.1211 -0.00000 205 8.2443 -0.00000 206 8.3898 -0.00000 207 8.4572 -0.00000 208 8.5909 -0.00000 209 8.3948 -0.00000 210 8.5658 -0.00000 211 8.8183 -0.00000 212 8.8920 -0.00000 213 8.9551 -0.00000 214 9.0243 -0.00000 215 9.0123 -0.00000 216 9.2384 -0.00000 217 9.2435 -0.00000 218 9.3752 -0.00000 219 9.5313 -0.00000 220 12.8258 0.00000 221 13.1489 0.00000 222 13.8562 0.00000 223 14.2130 0.00000 224 14.4211 0.00000 225 14.6447 0.00000 226 14.7011 0.00000 227 15.1637 0.00000 228 15.2912 0.00000 229 15.6478 0.00000 230 15.8437 0.00000 231 19.5585 0.00000 232 19.9522 0.00000 k-point 8 : 0.0000 0.1111 0.0000 band No. band energies occupation 1 -53.5014 1.00000 2 -53.4899 1.00000 3 -53.4869 1.00000 4 -53.4860 1.00000 5 -53.4832 1.00000 6 -53.4759 1.00000 7 -53.4750 1.00000 8 -53.4740 1.00000 9 -53.4712 1.00000 10 -53.4690 1.00000 11 -53.4638 1.00000 12 -53.4610 1.00000 13 -53.4601 1.00000 14 -53.4577 1.00000 15 -30.0608 1.00000 16 -30.0152 1.00000 17 -30.0016 1.00000 18 -30.0016 1.00000 19 -29.9876 1.00000 20 -29.9621 1.00000 21 -29.9621 1.00000 22 -29.9373 1.00000 23 -29.9373 1.00000 24 -29.8912 1.00000 25 -29.8886 1.00000 26 -29.8605 1.00000 27 -29.8518 1.00000 28 -29.8518 1.00000 29 -29.8367 1.00000 30 -29.7154 1.00000 31 -29.6682 1.00000 32 -29.6682 1.00000 33 -29.6632 1.00000 34 -29.6632 1.00000 35 -29.6537 1.00000 36 -29.6487 1.00000 37 -29.6487 1.00000 38 -29.6475 1.00000 39 -29.6467 1.00000 40 -29.6411 1.00000 41 -29.6359 1.00000 42 -29.6359 1.00000 43 -29.6354 1.00000 44 -29.6317 1.00000 45 -29.6257 1.00000 46 -29.6242 1.00000 47 -29.6060 1.00000 48 -29.6014 1.00000 49 -29.6014 1.00000 50 -29.5981 1.00000 51 -29.5925 1.00000 52 -29.5925 1.00000 53 -29.5922 1.00000 54 -29.5922 1.00000 55 -29.5622 1.00000 56 -29.5597 1.00000 57 -29.5485 1.00000 58 -29.5484 1.00000 59 -29.5484 1.00000 60 -29.5447 1.00000 61 -29.5402 1.00000 62 -29.5384 1.00000 63 -14.4013 1.00000 64 -13.9368 1.00000 65 -13.8760 1.00000 66 -13.8760 1.00000 67 -13.8654 1.00000 68 -13.8648 1.00000 69 -13.8491 1.00000 70 -13.4278 1.00000 71 -13.3210 1.00000 72 -13.2299 1.00000 73 -13.2290 1.00000 74 -13.2204 1.00000 75 -13.2151 1.00000 76 -13.2084 1.00000 77 -13.2084 1.00000 78 -13.1867 1.00000 79 -13.1867 1.00000 80 -13.0858 1.00000 81 -13.0858 1.00000 82 -13.0672 1.00000 83 -12.9934 1.00000 84 -12.9735 1.00000 85 -12.9735 1.00000 86 -12.9695 1.00000 87 -12.9509 1.00000 88 -12.9509 1.00000 89 -12.9357 1.00000 90 -12.9143 1.00000 91 -12.8353 1.00000 92 -12.8353 1.00000 93 -12.8037 1.00000 94 -12.8037 1.00000 95 -1.3876 1.00000 96 -1.3175 1.00000 97 -1.3175 1.00000 98 -1.2213 1.00000 99 -1.2204 1.00000 100 -1.2204 1.00000 101 -1.1657 1.00000 102 -1.1657 1.00000 103 -1.0337 1.00000 104 -1.0337 1.00000 105 -1.0150 1.00000 106 -1.0150 1.00000 107 -1.0028 1.00000 108 -0.8385 1.00000 109 -0.8385 1.00000 110 -0.7389 1.00000 111 -0.7121 1.00000 112 -0.6697 1.00000 113 -0.6383 1.00000 114 -0.6289 1.00000 115 -0.6289 1.00000 116 -0.6243 1.00000 117 -0.6135 1.00000 118 -0.5926 1.00000 119 -0.5616 1.00000 120 -0.5616 1.00000 121 -0.5289 1.00000 122 -0.5089 1.00000 123 -0.5085 1.00000 124 -0.5085 1.00000 125 -0.4873 1.00000 126 -0.4873 1.00000 127 -0.4850 1.00000 128 -0.4715 1.00000 129 -0.4342 1.00000 130 -0.2145 1.00000 131 0.0931 1.00000 132 0.1514 1.00000 133 0.1514 1.00000 134 0.2317 1.00000 135 0.3063 1.00000 136 0.4451 1.00000 137 0.4451 1.00000 138 0.5273 1.00000 139 0.5273 1.00000 140 0.5874 1.00000 141 0.5874 1.00000 142 0.7132 1.00000 143 0.9734 1.00000 144 0.9734 1.00000 145 1.0162 1.00000 146 1.0162 1.00000 147 1.0263 1.00000 148 1.1155 1.00000 149 1.1248 1.00000 150 1.1329 1.00000 151 1.1575 1.00000 152 1.1642 1.00000 153 1.1699 1.00000 154 1.1726 1.00000 155 1.1726 1.00000 156 1.2210 1.00000 157 1.3154 1.00000 158 1.3183 1.00000 159 1.3183 1.00000 160 1.8082 1.00000 161 1.8593 1.00000 162 1.8750 1.00000 163 1.9091 1.00000 164 1.9254 1.00000 165 2.0426 1.00000 166 2.0697 1.00000 167 2.0994 1.00000 168 2.1333 1.00000 169 2.1711 1.00000 170 2.3316 1.00000 171 2.3689 1.00000 172 5.2205 1.00000 173 5.9736 1.01541 174 6.1813 0.40390 175 6.2472 0.16225 176 6.2526 0.14637 177 6.3071 0.02599 178 6.3078 0.02493 179 6.3139 0.01604 180 6.3375 -0.01058 181 6.3558 -0.02369 182 6.3760 -0.03199 183 6.4025 -0.03545 184 6.4152 -0.03496 185 6.4760 -0.02363 186 6.5000 -0.01821 187 6.5320 -0.01197 188 6.5396 -0.01072 189 6.5715 -0.00644 190 6.6131 -0.00300 191 6.6335 -0.00199 192 6.6686 -0.00092 193 6.7111 -0.00033 194 6.7404 -0.00015 195 6.7708 -0.00007 196 6.7925 -0.00003 197 6.8225 -0.00001 198 6.9242 -0.00000 199 6.9904 -0.00000 200 7.0252 -0.00000 201 7.1613 -0.00000 202 7.2322 -0.00000 203 7.3071 -0.00000 204 7.3860 -0.00000 205 7.3912 -0.00000 206 7.4266 -0.00000 207 7.5619 -0.00000 208 7.7711 -0.00000 209 7.8562 -0.00000 210 7.8874 -0.00000 211 7.9122 -0.00000 212 7.9499 -0.00000 213 8.0898 -0.00000 214 8.1938 -0.00000 215 8.2498 -0.00000 216 8.2805 -0.00000 217 8.3893 -0.00000 218 8.5123 -0.00000 219 9.1069 -0.00000 220 9.1367 -0.00000 221 9.1808 -0.00000 222 9.1673 -0.00000 223 9.8130 -0.00000 224 12.8420 0.00000 225 13.8898 0.00000 226 14.2334 0.00000 227 14.4395 0.00000 228 14.4730 0.00000 229 14.8896 0.00000 230 15.5005 0.00000 231 18.9391 0.00000 232 19.7596 0.00000 k-point 9 : 0.0000 0.0556 0.0000 band No. band energies occupation 1 -53.5030 1.00000 2 -53.4887 1.00000 3 -53.4878 1.00000 4 -53.4867 1.00000 5 -53.4852 1.00000 6 -53.4762 1.00000 7 -53.4754 1.00000 8 -53.4735 1.00000 9 -53.4730 1.00000 10 -53.4711 1.00000 11 -53.4632 1.00000 12 -53.4615 1.00000 13 -53.4607 1.00000 14 -53.4596 1.00000 15 -53.4517 1.00000 16 -30.0614 1.00000 17 -30.0089 1.00000 18 -30.0021 1.00000 19 -30.0021 1.00000 20 -29.9951 1.00000 21 -29.9565 1.00000 22 -29.9565 1.00000 23 -29.9441 1.00000 24 -29.9441 1.00000 25 -29.8895 1.00000 26 -29.8889 1.00000 27 -29.8556 1.00000 28 -29.8504 1.00000 29 -29.8504 1.00000 30 -29.8437 1.00000 31 -29.7123 1.00000 32 -29.6676 1.00000 33 -29.6676 1.00000 34 -29.6650 1.00000 35 -29.6650 1.00000 36 -29.6516 1.00000 37 -29.6487 1.00000 38 -29.6487 1.00000 39 -29.6471 1.00000 40 -29.6469 1.00000 41 -29.6453 1.00000 42 -29.6344 1.00000 43 -29.6341 1.00000 44 -29.6341 1.00000 45 -29.6325 1.00000 46 -29.6257 1.00000 47 -29.6253 1.00000 48 -29.6046 1.00000 49 -29.6024 1.00000 50 -29.6024 1.00000 51 -29.6007 1.00000 52 -29.5927 1.00000 53 -29.5927 1.00000 54 -29.5926 1.00000 55 -29.5926 1.00000 56 -29.5605 1.00000 57 -29.5599 1.00000 58 -29.5475 1.00000 59 -29.5470 1.00000 60 -29.5470 1.00000 61 -29.5456 1.00000 62 -29.5388 1.00000 63 -29.5384 1.00000 64 -14.4119 1.00000 65 -13.9140 1.00000 66 -13.8898 1.00000 67 -13.8898 1.00000 68 -13.8781 1.00000 69 -13.8675 1.00000 70 -13.8634 1.00000 71 -13.4343 1.00000 72 -13.3255 1.00000 73 -13.2305 1.00000 74 -13.2281 1.00000 75 -13.2235 1.00000 76 -13.2167 1.00000 77 -13.2167 1.00000 78 -13.2167 1.00000 79 -13.1522 1.00000 80 -13.1522 1.00000 81 -13.1024 1.00000 82 -13.1024 1.00000 83 -13.0180 1.00000 84 -12.9752 1.00000 85 -12.9752 1.00000 86 -12.9723 1.00000 87 -12.9705 1.00000 88 -12.9523 1.00000 89 -12.9523 1.00000 90 -12.9411 1.00000 91 -12.9410 1.00000 92 -12.8231 1.00000 93 -12.8231 1.00000 94 -12.8062 1.00000 95 -12.8062 1.00000 96 -1.3144 1.00000 97 -1.2548 1.00000 98 -1.2548 1.00000 99 -1.2215 1.00000 100 -1.2215 1.00000 101 -1.1712 1.00000 102 -1.1712 1.00000 103 -1.1290 1.00000 104 -1.1147 1.00000 105 -1.0297 1.00000 106 -1.0297 1.00000 107 -1.0133 1.00000 108 -1.0133 1.00000 109 -0.9289 1.00000 110 -0.9289 1.00000 111 -0.8733 1.00000 112 -0.7369 1.00000 113 -0.6342 1.00000 114 -0.6297 1.00000 115 -0.6280 1.00000 116 -0.6280 1.00000 117 -0.6152 1.00000 118 -0.6126 1.00000 119 -0.5690 1.00000 120 -0.5426 1.00000 121 -0.5426 1.00000 122 -0.5305 1.00000 123 -0.5226 1.00000 124 -0.5226 1.00000 125 -0.5120 1.00000 126 -0.5120 1.00000 127 -0.5011 1.00000 128 -0.4890 1.00000 129 -0.4799 1.00000 130 -0.4597 1.00000 131 -0.2151 1.00000 132 0.1195 1.00000 133 0.1517 1.00000 134 0.1517 1.00000 135 0.1894 1.00000 136 0.4065 1.00000 137 0.4865 1.00000 138 0.4865 1.00000 139 0.5142 1.00000 140 0.5142 1.00000 141 0.5584 1.00000 142 0.5584 1.00000 143 0.6119 1.00000 144 1.0396 1.00000 145 1.0396 1.00000 146 1.0603 1.00000 147 1.0806 1.00000 148 1.0806 1.00000 149 1.1339 1.00000 150 1.1358 1.00000 151 1.1562 1.00000 152 1.1577 1.00000 153 1.1588 1.00000 154 1.1726 1.00000 155 1.1882 1.00000 156 1.2107 1.00000 157 1.2107 1.00000 158 1.2133 1.00000 159 1.2133 1.00000 160 1.2674 1.00000 161 1.8133 1.00000 162 1.8402 1.00000 163 1.8839 1.00000 164 1.8923 1.00000 165 1.9273 1.00000 166 2.0175 1.00000 167 2.0233 1.00000 168 2.0281 1.00000 169 2.0686 1.00000 170 2.0790 1.00000 171 2.0901 1.00000 172 2.0931 1.00000 173 2.2752 1.00000 174 2.2805 1.00000 175 2.2839 1.00000 176 2.2972 1.00000 177 2.3347 1.00000 178 2.3664 1.00000 179 2.5940 1.00000 180 5.5947 1.00025 181 5.9853 1.00507 182 6.1582 0.50129 183 6.2660 0.10979 184 6.2840 0.06803 185 6.3019 0.03432 186 6.3319 -0.00533 187 6.3453 -0.01691 188 6.3652 -0.02826 189 6.3886 -0.03452 190 6.4027 -0.03546 191 6.4711 -0.02477 192 6.4973 -0.01880 193 6.5295 -0.01240 194 6.5389 -0.01083 195 6.5519 -0.00888 196 6.5830 -0.00527 197 6.5985 -0.00397 198 6.6147 -0.00291 199 6.6204 -0.00260 200 6.6550 -0.00125 201 6.6948 -0.00049 202 6.7150 -0.00030 203 6.7547 -0.00010 204 6.8188 -0.00002 205 6.8492 -0.00001 206 6.9078 -0.00000 207 7.0354 -0.00000 208 7.1278 -0.00000 209 7.1894 -0.00000 210 7.3064 -0.00000 211 7.4414 -0.00000 212 7.4634 -0.00000 213 7.6413 -0.00000 214 7.7236 -0.00000 215 7.7659 -0.00000 216 7.9144 -0.00000 217 7.9651 -0.00000 218 8.0740 -0.00000 219 8.2387 -0.00000 220 8.3365 -0.00000 221 8.7826 -0.00000 222 8.8515 -0.00000 223 9.0094 -0.00000 224 9.1958 -0.00000 225 9.2944 -0.00000 226 9.4358 -0.00000 227 10.0168 -0.00000 228 13.8170 0.00000 229 14.2273 0.00000 230 14.6357 0.00000 231 15.0767 0.00000 232 18.9072 0.00000 k-point 10 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -53.5027 1.00000 2 -53.4878 1.00000 3 -53.4875 1.00000 4 -53.4843 1.00000 5 -53.4817 1.00000 6 -53.4756 1.00000 7 -53.4732 1.00000 8 -53.4723 1.00000 9 -53.4709 1.00000 10 -53.4654 1.00000 11 -53.4642 1.00000 12 -53.4606 1.00000 13 -53.4510 1.00000 14 -30.0615 1.00000 15 -30.0022 1.00000 16 -30.0022 1.00000 17 -30.0022 1.00000 18 -30.0022 1.00000 19 -29.9505 1.00000 20 -29.9505 1.00000 21 -29.9505 1.00000 22 -29.9505 1.00000 23 -29.8890 1.00000 24 -29.8890 1.00000 25 -29.8500 1.00000 26 -29.8500 1.00000 27 -29.8500 1.00000 28 -29.8500 1.00000 29 -29.7112 1.00000 30 -29.6665 1.00000 31 -29.6665 1.00000 32 -29.6665 1.00000 33 -29.6665 1.00000 34 -29.6488 1.00000 35 -29.6488 1.00000 36 -29.6488 1.00000 37 -29.6488 1.00000 38 -29.6469 1.00000 39 -29.6469 1.00000 40 -29.6334 1.00000 41 -29.6334 1.00000 42 -29.6334 1.00000 43 -29.6334 1.00000 44 -29.6256 1.00000 45 -29.6256 1.00000 46 -29.6028 1.00000 47 -29.6028 1.00000 48 -29.6028 1.00000 49 -29.6028 1.00000 50 -29.5928 1.00000 51 -29.5928 1.00000 52 -29.5928 1.00000 53 -29.5928 1.00000 54 -29.5599 1.00000 55 -29.5599 1.00000 56 -29.5465 1.00000 57 -29.5465 1.00000 58 -29.5465 1.00000 59 -29.5465 1.00000 60 -29.5383 1.00000 61 -29.5383 1.00000 62 -14.4155 1.00000 63 -13.8945 1.00000 64 -13.8945 1.00000 65 -13.8945 1.00000 66 -13.8945 1.00000 67 -13.8682 1.00000 68 -13.8682 1.00000 69 -13.4364 1.00000 70 -13.3269 1.00000 71 -13.2307 1.00000 72 -13.2307 1.00000 73 -13.2195 1.00000 74 -13.2195 1.00000 75 -13.2195 1.00000 76 -13.2195 1.00000 77 -13.1243 1.00000 78 -13.1243 1.00000 79 -13.1243 1.00000 80 -13.1243 1.00000 81 -12.9757 1.00000 82 -12.9757 1.00000 83 -12.9757 1.00000 84 -12.9757 1.00000 85 -12.9732 1.00000 86 -12.9528 1.00000 87 -12.9528 1.00000 88 -12.9528 1.00000 89 -12.9528 1.00000 90 -12.8130 1.00000 91 -12.8130 1.00000 92 -12.8130 1.00000 93 -12.8130 1.00000 94 -1.2218 1.00000 95 -1.2218 1.00000 96 -1.2218 1.00000 97 -1.2218 1.00000 98 -1.1989 1.00000 99 -1.1989 1.00000 100 -1.1989 1.00000 101 -1.1989 1.00000 102 -1.0128 1.00000 103 -1.0128 1.00000 104 -1.0128 1.00000 105 -1.0128 1.00000 106 -0.9998 1.00000 107 -0.9998 1.00000 108 -0.9998 1.00000 109 -0.9998 1.00000 110 -0.7362 1.00000 111 -0.6277 1.00000 112 -0.6277 1.00000 113 -0.6277 1.00000 114 -0.6277 1.00000 115 -0.6157 1.00000 116 -0.6157 1.00000 117 -0.5427 1.00000 118 -0.5427 1.00000 119 -0.5427 1.00000 120 -0.5427 1.00000 121 -0.5310 1.00000 122 -0.5310 1.00000 123 -0.4944 1.00000 124 -0.4944 1.00000 125 -0.4944 1.00000 126 -0.4944 1.00000 127 -0.4827 1.00000 128 -0.4827 1.00000 129 -0.2153 1.00000 130 0.1518 1.00000 131 0.1518 1.00000 132 0.1518 1.00000 133 0.1518 1.00000 134 0.5089 1.00000 135 0.5089 1.00000 136 0.5089 1.00000 137 0.5089 1.00000 138 0.5247 1.00000 139 0.5247 1.00000 140 0.5247 1.00000 141 0.5247 1.00000 142 1.1041 1.00000 143 1.1041 1.00000 144 1.1041 1.00000 145 1.1041 1.00000 146 1.1198 1.00000 147 1.1198 1.00000 148 1.1198 1.00000 149 1.1198 1.00000 150 1.1368 1.00000 151 1.1368 1.00000 152 1.1512 1.00000 153 1.1754 1.00000 154 1.1754 1.00000 155 1.2249 1.00000 156 1.2249 1.00000 157 1.2249 1.00000 158 1.2249 1.00000 159 1.8182 1.00000 160 1.8494 1.00000 161 1.8946 1.00000 162 1.9056 1.00000 163 2.0056 1.00000 164 2.0123 1.00000 165 2.0283 1.00000 166 2.0609 1.00000 167 2.0854 1.00000 168 2.0938 1.00000 169 2.1272 1.00000 170 2.2684 1.00000 171 5.6981 1.00268 172 5.9202 1.03528 173 6.0956 0.75203 174 6.2945 0.04715 175 6.2999 0.03771 176 6.3174 0.01132 177 6.3334 -0.00676 178 6.3760 -0.03199 179 6.3869 -0.03429 180 6.4020 -0.03545 181 6.4215 -0.03435 182 6.4510 -0.02928 183 6.5022 -0.01775 184 6.5224 -0.01369 185 6.5305 -0.01223 186 6.5497 -0.00919 187 6.6291 -0.00217 188 6.6430 -0.00162 189 6.6607 -0.00110 190 6.6868 -0.00060 191 6.7376 -0.00017 192 6.7980 -0.00003 193 6.8417 -0.00001 194 6.8745 -0.00000 195 6.9391 -0.00000 196 7.0096 -0.00000 197 7.0822 -0.00000 198 7.2218 -0.00000 199 7.2737 -0.00000 200 7.3028 -0.00000 201 7.3781 -0.00000 202 7.4200 -0.00000 203 7.6326 -0.00000 204 7.6823 -0.00000 205 7.8199 -0.00000 206 7.8418 -0.00000 207 7.8714 -0.00000 208 8.0603 -0.00000 209 8.1119 -0.00000 210 8.1479 -0.00000 211 8.2010 -0.00000 212 8.2772 -0.00000 213 8.3279 -0.00000 214 8.4868 -0.00000 215 8.5824 -0.00000 216 8.6558 -0.00000 217 8.8331 -0.00000 218 9.1541 -0.00000 219 9.2211 -0.00000 220 9.4581 -0.00000 221 12.7500 0.00000 222 12.8066 0.00000 223 14.0922 0.00000 224 14.1620 0.00000 225 14.4482 0.00000 226 14.7161 0.00000 227 14.8760 0.00000 228 15.0370 0.00000 229 15.3702 0.00000 230 18.8649 0.00000 231 20.0586 0.00000 232 20.4157 0.00000 k-point 11 : 0.0556 0.0000 0.0000 band No. band energies occupation 1 -53.5032 1.00000 2 -53.4888 1.00000 3 -53.4878 1.00000 4 -53.4869 1.00000 5 -53.4813 1.00000 6 -53.4763 1.00000 7 -53.4749 1.00000 8 -53.4735 1.00000 9 -53.4724 1.00000 10 -53.4711 1.00000 11 -53.4687 1.00000 12 -53.4613 1.00000 13 -53.4607 1.00000 14 -53.4603 1.00000 15 -53.4530 1.00000 16 -30.0614 1.00000 17 -30.0089 1.00000 18 -30.0021 1.00000 19 -30.0021 1.00000 20 -29.9951 1.00000 21 -29.9565 1.00000 22 -29.9565 1.00000 23 -29.9441 1.00000 24 -29.9441 1.00000 25 -29.8895 1.00000 26 -29.8889 1.00000 27 -29.8556 1.00000 28 -29.8504 1.00000 29 -29.8504 1.00000 30 -29.8437 1.00000 31 -29.7123 1.00000 32 -29.6676 1.00000 33 -29.6676 1.00000 34 -29.6650 1.00000 35 -29.6650 1.00000 36 -29.6516 1.00000 37 -29.6487 1.00000 38 -29.6487 1.00000 39 -29.6471 1.00000 40 -29.6469 1.00000 41 -29.6453 1.00000 42 -29.6344 1.00000 43 -29.6341 1.00000 44 -29.6341 1.00000 45 -29.6325 1.00000 46 -29.6257 1.00000 47 -29.6253 1.00000 48 -29.6046 1.00000 49 -29.6024 1.00000 50 -29.6024 1.00000 51 -29.6007 1.00000 52 -29.5927 1.00000 53 -29.5927 1.00000 54 -29.5926 1.00000 55 -29.5926 1.00000 56 -29.5605 1.00000 57 -29.5599 1.00000 58 -29.5475 1.00000 59 -29.5470 1.00000 60 -29.5470 1.00000 61 -29.5456 1.00000 62 -29.5388 1.00000 63 -29.5384 1.00000 64 -14.4119 1.00000 65 -13.9140 1.00000 66 -13.8898 1.00000 67 -13.8898 1.00000 68 -13.8781 1.00000 69 -13.8675 1.00000 70 -13.8634 1.00000 71 -13.4343 1.00000 72 -13.3255 1.00000 73 -13.2305 1.00000 74 -13.2281 1.00000 75 -13.2235 1.00000 76 -13.2167 1.00000 77 -13.2167 1.00000 78 -13.2167 1.00000 79 -13.1522 1.00000 80 -13.1522 1.00000 81 -13.1024 1.00000 82 -13.1024 1.00000 83 -13.0180 1.00000 84 -12.9752 1.00000 85 -12.9752 1.00000 86 -12.9723 1.00000 87 -12.9705 1.00000 88 -12.9523 1.00000 89 -12.9523 1.00000 90 -12.9411 1.00000 91 -12.9410 1.00000 92 -12.8231 1.00000 93 -12.8231 1.00000 94 -12.8062 1.00000 95 -12.8062 1.00000 96 -1.3144 1.00000 97 -1.2548 1.00000 98 -1.2548 1.00000 99 -1.2215 1.00000 100 -1.2215 1.00000 101 -1.1712 1.00000 102 -1.1712 1.00000 103 -1.1290 1.00000 104 -1.1147 1.00000 105 -1.0297 1.00000 106 -1.0297 1.00000 107 -1.0133 1.00000 108 -1.0133 1.00000 109 -0.9289 1.00000 110 -0.9289 1.00000 111 -0.8733 1.00000 112 -0.7369 1.00000 113 -0.6342 1.00000 114 -0.6297 1.00000 115 -0.6280 1.00000 116 -0.6280 1.00000 117 -0.6152 1.00000 118 -0.6126 1.00000 119 -0.5690 1.00000 120 -0.5426 1.00000 121 -0.5426 1.00000 122 -0.5305 1.00000 123 -0.5226 1.00000 124 -0.5226 1.00000 125 -0.5120 1.00000 126 -0.5120 1.00000 127 -0.5011 1.00000 128 -0.4890 1.00000 129 -0.4799 1.00000 130 -0.4597 1.00000 131 -0.2151 1.00000 132 0.1195 1.00000 133 0.1517 1.00000 134 0.1517 1.00000 135 0.1894 1.00000 136 0.4065 1.00000 137 0.4865 1.00000 138 0.4865 1.00000 139 0.5142 1.00000 140 0.5142 1.00000 141 0.5584 1.00000 142 0.5584 1.00000 143 0.6119 1.00000 144 1.0396 1.00000 145 1.0396 1.00000 146 1.0603 1.00000 147 1.0806 1.00000 148 1.0806 1.00000 149 1.1339 1.00000 150 1.1358 1.00000 151 1.1562 1.00000 152 1.1577 1.00000 153 1.1588 1.00000 154 1.1726 1.00000 155 1.1882 1.00000 156 1.2107 1.00000 157 1.2107 1.00000 158 1.2133 1.00000 159 1.2133 1.00000 160 1.2674 1.00000 161 1.8132 1.00000 162 1.8411 1.00000 163 1.8839 1.00000 164 1.8923 1.00000 165 1.9271 1.00000 166 2.0187 1.00000 167 2.0215 1.00000 168 2.0433 1.00000 169 2.0695 1.00000 170 2.0744 1.00000 171 2.0876 1.00000 172 2.0886 1.00000 173 2.2697 1.00000 174 2.2736 1.00000 175 2.2894 1.00000 176 2.3040 1.00000 177 2.3344 1.00000 178 2.3540 1.00000 179 2.4565 1.00000 180 5.3902 1.00000 181 5.7088 1.00330 182 6.0408 0.91480 183 6.2091 0.29296 184 6.2885 0.05873 185 6.3102 0.02130 186 6.3158 0.01342 187 6.3419 -0.01430 188 6.3638 -0.02768 189 6.3974 -0.03531 190 6.4133 -0.03511 191 6.4423 -0.03106 192 6.4991 -0.01841 193 6.5175 -0.01461 194 6.5241 -0.01337 195 6.5647 -0.00722 196 6.5962 -0.00415 197 6.6190 -0.00267 198 6.6554 -0.00124 199 6.6973 -0.00047 200 6.7651 -0.00008 201 6.8197 -0.00002 202 6.8465 -0.00001 203 6.8551 -0.00000 204 6.9909 -0.00000 205 7.0534 -0.00000 206 7.1664 -0.00000 207 7.2202 -0.00000 208 7.2554 -0.00000 209 7.3205 -0.00000 210 7.4227 -0.00000 211 7.4670 -0.00000 212 7.6042 -0.00000 213 7.8716 -0.00000 214 7.8863 -0.00000 215 7.8991 -0.00000 216 7.9889 -0.00000 217 8.0872 -0.00000 218 8.3014 -0.00000 219 8.5531 -0.00000 220 8.7404 -0.00000 221 8.8159 -0.00000 222 9.0809 -0.00000 223 9.1125 -0.00000 224 9.2777 -0.00000 225 9.8801 -0.00000 226 11.4348 -0.00000 227 13.2554 0.00000 228 14.1409 0.00000 229 14.5734 0.00000 230 14.6764 0.00000 231 15.0062 0.00000 232 19.5909 0.00000 k-point 12 : 0.1111 0.0000 0.0000 band No. band energies occupation 1 -53.5018 1.00000 2 -53.4887 1.00000 3 -53.4873 1.00000 4 -53.4860 1.00000 5 -53.4828 1.00000 6 -53.4761 1.00000 7 -53.4756 1.00000 8 -53.4746 1.00000 9 -53.4710 1.00000 10 -53.4680 1.00000 11 -53.4637 1.00000 12 -53.4625 1.00000 13 -53.4589 1.00000 14 -53.4583 1.00000 15 -30.0608 1.00000 16 -30.0152 1.00000 17 -30.0016 1.00000 18 -30.0016 1.00000 19 -29.9876 1.00000 20 -29.9621 1.00000 21 -29.9621 1.00000 22 -29.9373 1.00000 23 -29.9373 1.00000 24 -29.8912 1.00000 25 -29.8886 1.00000 26 -29.8605 1.00000 27 -29.8518 1.00000 28 -29.8518 1.00000 29 -29.8367 1.00000 30 -29.7154 1.00000 31 -29.6682 1.00000 32 -29.6682 1.00000 33 -29.6632 1.00000 34 -29.6632 1.00000 35 -29.6537 1.00000 36 -29.6487 1.00000 37 -29.6487 1.00000 38 -29.6475 1.00000 39 -29.6467 1.00000 40 -29.6411 1.00000 41 -29.6359 1.00000 42 -29.6359 1.00000 43 -29.6354 1.00000 44 -29.6317 1.00000 45 -29.6257 1.00000 46 -29.6242 1.00000 47 -29.6060 1.00000 48 -29.6014 1.00000 49 -29.6014 1.00000 50 -29.5981 1.00000 51 -29.5925 1.00000 52 -29.5925 1.00000 53 -29.5922 1.00000 54 -29.5922 1.00000 55 -29.5622 1.00000 56 -29.5597 1.00000 57 -29.5485 1.00000 58 -29.5484 1.00000 59 -29.5484 1.00000 60 -29.5447 1.00000 61 -29.5402 1.00000 62 -29.5384 1.00000 63 -14.4013 1.00000 64 -13.9368 1.00000 65 -13.8760 1.00000 66 -13.8760 1.00000 67 -13.8654 1.00000 68 -13.8648 1.00000 69 -13.8491 1.00000 70 -13.4278 1.00000 71 -13.3210 1.00000 72 -13.2299 1.00000 73 -13.2290 1.00000 74 -13.2204 1.00000 75 -13.2151 1.00000 76 -13.2084 1.00000 77 -13.2084 1.00000 78 -13.1867 1.00000 79 -13.1867 1.00000 80 -13.0858 1.00000 81 -13.0858 1.00000 82 -13.0672 1.00000 83 -12.9934 1.00000 84 -12.9735 1.00000 85 -12.9735 1.00000 86 -12.9695 1.00000 87 -12.9509 1.00000 88 -12.9509 1.00000 89 -12.9357 1.00000 90 -12.9143 1.00000 91 -12.8353 1.00000 92 -12.8353 1.00000 93 -12.8037 1.00000 94 -12.8037 1.00000 95 -1.3876 1.00000 96 -1.3175 1.00000 97 -1.3175 1.00000 98 -1.2213 1.00000 99 -1.2204 1.00000 100 -1.2204 1.00000 101 -1.1657 1.00000 102 -1.1657 1.00000 103 -1.0337 1.00000 104 -1.0337 1.00000 105 -1.0150 1.00000 106 -1.0150 1.00000 107 -1.0028 1.00000 108 -0.8385 1.00000 109 -0.8385 1.00000 110 -0.7389 1.00000 111 -0.7121 1.00000 112 -0.6697 1.00000 113 -0.6383 1.00000 114 -0.6289 1.00000 115 -0.6289 1.00000 116 -0.6243 1.00000 117 -0.6135 1.00000 118 -0.5926 1.00000 119 -0.5616 1.00000 120 -0.5616 1.00000 121 -0.5289 1.00000 122 -0.5089 1.00000 123 -0.5085 1.00000 124 -0.5085 1.00000 125 -0.4873 1.00000 126 -0.4873 1.00000 127 -0.4850 1.00000 128 -0.4715 1.00000 129 -0.4342 1.00000 130 -0.2145 1.00000 131 0.0931 1.00000 132 0.1514 1.00000 133 0.1514 1.00000 134 0.2317 1.00000 135 0.3063 1.00000 136 0.4451 1.00000 137 0.4451 1.00000 138 0.5273 1.00000 139 0.5273 1.00000 140 0.5874 1.00000 141 0.5874 1.00000 142 0.7132 1.00000 143 0.9734 1.00000 144 0.9734 1.00000 145 1.0162 1.00000 146 1.0162 1.00000 147 1.0263 1.00000 148 1.1155 1.00000 149 1.1248 1.00000 150 1.1329 1.00000 151 1.1575 1.00000 152 1.1642 1.00000 153 1.1699 1.00000 154 1.1726 1.00000 155 1.1726 1.00000 156 1.2210 1.00000 157 1.3154 1.00000 158 1.3183 1.00000 159 1.3183 1.00000 160 1.8044 1.00000 161 1.8577 1.00000 162 1.8609 1.00000 163 1.8872 1.00000 164 1.9096 1.00000 165 1.9968 1.00000 166 2.0657 1.00000 167 2.0657 1.00000 168 2.1030 1.00000 169 2.1031 1.00000 170 2.1082 1.00000 171 2.1575 1.00000 172 2.1985 1.00000 173 2.1991 1.00000 174 2.2785 1.00000 175 2.2801 1.00000 176 2.2948 1.00000 177 2.3037 1.00000 178 2.3167 1.00000 179 2.3285 1.00000 180 2.3286 1.00000 181 2.3686 1.00000 182 2.3771 1.00000 183 2.6495 1.00000 184 2.7119 1.00000 185 3.0236 1.00000 186 3.0480 1.00000 187 3.1465 1.00000 188 5.3184 1.00000 189 5.6098 1.00036 190 5.6693 1.00147 191 6.0480 0.89738 192 6.2603 0.12476 193 6.2758 0.08607 194 6.3206 0.00729 195 6.3231 0.00420 196 6.3350 -0.00831 197 6.3402 -0.01291 198 6.3608 -0.02632 199 6.3694 -0.02991 200 6.4150 -0.03498 201 6.4247 -0.03395 202 6.4594 -0.02743 203 6.4835 -0.02190 204 6.5242 -0.01336 205 6.5504 -0.00909 206 6.5730 -0.00628 207 6.6212 -0.00256 208 6.6556 -0.00123 209 6.6895 -0.00056 210 6.7278 -0.00021 211 6.7670 -0.00007 212 6.8259 -0.00001 213 6.8768 -0.00000 214 7.0829 -0.00000 215 7.2190 -0.00000 216 7.2920 -0.00000 217 7.4212 -0.00000 218 7.5066 -0.00000 219 7.5632 -0.00000 220 7.7550 -0.00000 221 7.8583 -0.00000 222 7.8754 -0.00000 223 8.0289 -0.00000 224 8.9667 -0.00000 225 9.0173 -0.00000 226 9.7622 -0.00000 227 12.9725 0.00000 228 14.0187 0.00000 229 14.3571 0.00000 230 14.5639 0.00000 231 19.3397 0.00000 232 19.4525 0.00000 k-point 13 : 0.1667 0.0000 0.0000 band No. band energies occupation 1 -53.5024 1.00000 2 -53.4886 1.00000 3 -53.4864 1.00000 4 -53.4845 1.00000 5 -53.4819 1.00000 6 -53.4759 1.00000 7 -53.4745 1.00000 8 -53.4717 1.00000 9 -53.4702 1.00000 10 -53.4680 1.00000 11 -53.4666 1.00000 12 -53.4618 1.00000 13 -53.4521 1.00000 14 -30.0599 1.00000 15 -30.0210 1.00000 16 -30.0008 1.00000 17 -30.0008 1.00000 18 -29.9797 1.00000 19 -29.9672 1.00000 20 -29.9672 1.00000 21 -29.9302 1.00000 22 -29.9302 1.00000 23 -29.8940 1.00000 24 -29.8881 1.00000 25 -29.8648 1.00000 26 -29.8542 1.00000 27 -29.8542 1.00000 28 -29.8291 1.00000 29 -29.7204 1.00000 30 -29.6684 1.00000 31 -29.6684 1.00000 32 -29.6611 1.00000 33 -29.6611 1.00000 34 -29.6553 1.00000 35 -29.6487 1.00000 36 -29.6487 1.00000 37 -29.6482 1.00000 38 -29.6464 1.00000 39 -29.6385 1.00000 40 -29.6385 1.00000 41 -29.6364 1.00000 42 -29.6364 1.00000 43 -29.6309 1.00000 44 -29.6258 1.00000 45 -29.6227 1.00000 46 -29.6072 1.00000 47 -29.6000 1.00000 48 -29.6000 1.00000 49 -29.5951 1.00000 50 -29.5922 1.00000 51 -29.5922 1.00000 52 -29.5914 1.00000 53 -29.5914 1.00000 54 -29.5650 1.00000 55 -29.5594 1.00000 56 -29.5507 1.00000 57 -29.5507 1.00000 58 -29.5495 1.00000 59 -29.5439 1.00000 60 -29.5425 1.00000 61 -29.5385 1.00000 62 -14.3840 1.00000 63 -13.9631 1.00000 64 -13.8622 1.00000 65 -13.8542 1.00000 66 -13.8533 1.00000 67 -13.8533 1.00000 68 -13.8255 1.00000 69 -13.4175 1.00000 70 -13.3135 1.00000 71 -13.2358 1.00000 72 -13.2289 1.00000 73 -13.2278 1.00000 74 -13.2278 1.00000 75 -13.2150 1.00000 76 -13.2079 1.00000 77 -13.1951 1.00000 78 -13.1951 1.00000 79 -13.1223 1.00000 80 -13.0738 1.00000 81 -13.0738 1.00000 82 -13.0204 1.00000 83 -12.9706 1.00000 84 -12.9706 1.00000 85 -12.9647 1.00000 86 -12.9485 1.00000 87 -12.9485 1.00000 88 -12.9371 1.00000 89 -12.8954 1.00000 90 -12.8484 1.00000 91 -12.8484 1.00000 92 -12.8063 1.00000 93 -12.8063 1.00000 94 -1.4393 1.00000 95 -1.3684 1.00000 96 -1.3684 1.00000 97 -1.2892 1.00000 98 -1.2186 1.00000 99 -1.2186 1.00000 100 -1.1688 1.00000 101 -1.1688 1.00000 102 -1.0283 1.00000 103 -1.0283 1.00000 104 -1.0185 1.00000 105 -1.0185 1.00000 106 -0.9059 1.00000 107 -0.7677 1.00000 108 -0.7677 1.00000 109 -0.7422 1.00000 110 -0.7314 1.00000 111 -0.7231 1.00000 112 -0.6352 1.00000 113 -0.6352 1.00000 114 -0.6306 1.00000 115 -0.6306 1.00000 116 -0.6107 1.00000 117 -0.5822 1.00000 118 -0.5699 1.00000 119 -0.5309 1.00000 120 -0.5263 1.00000 121 -0.5175 1.00000 122 -0.4826 1.00000 123 -0.4573 1.00000 124 -0.4383 1.00000 125 -0.4383 1.00000 126 -0.4180 1.00000 127 -0.4180 1.00000 128 -0.4177 1.00000 129 -0.2132 1.00000 130 0.0748 1.00000 131 0.1510 1.00000 132 0.1510 1.00000 133 0.2100 1.00000 134 0.2786 1.00000 135 0.4024 1.00000 136 0.4024 1.00000 137 0.5418 1.00000 138 0.5418 1.00000 139 0.6120 1.00000 140 0.6120 1.00000 141 0.8104 1.00000 142 0.9213 1.00000 143 0.9213 1.00000 144 0.9253 1.00000 145 0.9253 1.00000 146 1.0018 1.00000 147 1.0573 1.00000 148 1.1078 1.00000 149 1.1198 1.00000 150 1.1198 1.00000 151 1.1283 1.00000 152 1.1328 1.00000 153 1.1509 1.00000 154 1.1886 1.00000 155 1.2939 1.00000 156 1.3683 1.00000 157 1.4319 1.00000 158 1.4319 1.00000 159 1.7662 1.00000 160 1.8024 1.00000 161 1.8400 1.00000 162 1.8788 1.00000 163 1.9827 1.00000 164 2.0108 1.00000 165 2.0936 1.00000 166 2.0983 1.00000 167 2.1407 1.00000 168 2.1467 1.00000 169 2.1629 1.00000 170 2.1989 1.00000 171 2.2249 1.00000 172 2.2643 1.00000 173 2.2899 1.00000 174 2.3349 1.00000 175 2.4345 1.00000 176 5.6337 1.00066 177 5.7709 1.00973 178 6.0094 0.97465 179 6.0492 0.89450 180 6.2270 0.22814 181 6.2549 0.13991 182 6.2820 0.07221 183 6.3022 0.03370 184 6.3165 0.01245 185 6.3203 0.00761 186 6.3455 -0.01703 187 6.3767 -0.03218 188 6.3952 -0.03518 189 6.4658 -0.02598 190 6.4998 -0.01825 191 6.5309 -0.01216 192 6.5358 -0.01133 193 6.5640 -0.00730 194 6.5865 -0.00496 195 6.6402 -0.00173 196 6.6427 -0.00163 197 6.6808 -0.00069 198 6.7131 -0.00031 199 6.7483 -0.00012 200 6.7954 -0.00003 201 6.8201 -0.00002 202 6.8689 -0.00000 203 6.9858 -0.00000 204 7.0875 -0.00000 205 7.1241 -0.00000 206 7.2506 -0.00000 207 7.3769 -0.00000 208 7.4234 -0.00000 209 7.5758 -0.00000 210 7.6060 -0.00000 211 7.7851 -0.00000 212 7.8509 -0.00000 213 7.9320 -0.00000 214 7.9479 -0.00000 215 8.0449 -0.00000 216 8.2137 -0.00000 217 8.3224 -0.00000 218 8.5113 -0.00000 219 8.5498 -0.00000 220 8.6960 -0.00000 221 8.7145 -0.00000 222 8.9425 -0.00000 223 9.1489 -0.00000 224 9.3048 -0.00000 225 13.0037 0.00000 226 13.0905 0.00000 227 13.3134 0.00000 228 14.2616 0.00000 229 14.4219 0.00000 230 19.1359 0.00000 231 19.8106 0.00000 232 20.5072 0.00000 k-point 14 : 0.2222 0.0000 0.0000 band No. band energies occupation 1 -53.5010 1.00000 2 -53.4912 1.00000 3 -53.4867 1.00000 4 -53.4848 1.00000 5 -53.4815 1.00000 6 -53.4771 1.00000 7 -53.4764 1.00000 8 -53.4745 1.00000 9 -53.4707 1.00000 10 -53.4678 1.00000 11 -53.4673 1.00000 12 -53.4640 1.00000 13 -53.4575 1.00000 14 -53.4540 1.00000 15 -30.0586 1.00000 16 -30.0264 1.00000 17 -29.9998 1.00000 18 -29.9998 1.00000 19 -29.9720 1.00000 20 -29.9720 1.00000 21 -29.9715 1.00000 22 -29.9228 1.00000 23 -29.9228 1.00000 24 -29.8979 1.00000 25 -29.8875 1.00000 26 -29.8686 1.00000 27 -29.8574 1.00000 28 -29.8574 1.00000 29 -29.8208 1.00000 30 -29.7269 1.00000 31 -29.6680 1.00000 32 -29.6680 1.00000 33 -29.6590 1.00000 34 -29.6590 1.00000 35 -29.6563 1.00000 36 -29.6491 1.00000 37 -29.6488 1.00000 38 -29.6488 1.00000 39 -29.6460 1.00000 40 -29.6418 1.00000 41 -29.6418 1.00000 42 -29.6374 1.00000 43 -29.6310 1.00000 44 -29.6301 1.00000 45 -29.6259 1.00000 46 -29.6210 1.00000 47 -29.6082 1.00000 48 -29.5984 1.00000 49 -29.5984 1.00000 50 -29.5920 1.00000 51 -29.5920 1.00000 52 -29.5916 1.00000 53 -29.5901 1.00000 54 -29.5901 1.00000 55 -29.5688 1.00000 56 -29.5590 1.00000 57 -29.5537 1.00000 58 -29.5537 1.00000 59 -29.5505 1.00000 60 -29.5455 1.00000 61 -29.5431 1.00000 62 -29.5387 1.00000 63 -14.3606 1.00000 64 -13.9927 1.00000 65 -13.8581 1.00000 66 -13.8462 1.00000 67 -13.8222 1.00000 68 -13.8222 1.00000 69 -13.7931 1.00000 70 -13.4039 1.00000 71 -13.3030 1.00000 72 -13.2754 1.00000 73 -13.2754 1.00000 74 -13.2444 1.00000 75 -13.2277 1.00000 76 -13.2188 1.00000 77 -13.1908 1.00000 78 -13.1794 1.00000 79 -13.1777 1.00000 80 -13.1777 1.00000 81 -13.0658 1.00000 82 -13.0658 1.00000 83 -13.0503 1.00000 84 -12.9663 1.00000 85 -12.9663 1.00000 86 -12.9581 1.00000 87 -12.9452 1.00000 88 -12.9452 1.00000 89 -12.9450 1.00000 90 -12.8839 1.00000 91 -12.8616 1.00000 92 -12.8616 1.00000 93 -12.8142 1.00000 94 -12.8142 1.00000 95 -1.4686 1.00000 96 -1.4005 1.00000 97 -1.4005 1.00000 98 -1.3329 1.00000 99 -1.2163 1.00000 100 -1.2163 1.00000 101 -1.1743 1.00000 102 -1.1743 1.00000 103 -1.0252 1.00000 104 -1.0252 1.00000 105 -1.0199 1.00000 106 -1.0199 1.00000 107 -0.8454 1.00000 108 -0.8190 1.00000 109 -0.8088 1.00000 110 -0.7468 1.00000 111 -0.7288 1.00000 112 -0.7288 1.00000 113 -0.7227 1.00000 114 -0.7227 1.00000 115 -0.6330 1.00000 116 -0.6330 1.00000 117 -0.6069 1.00000 118 -0.5459 1.00000 119 -0.5267 1.00000 120 -0.5229 1.00000 121 -0.4941 1.00000 122 -0.4819 1.00000 123 -0.4374 1.00000 124 -0.4090 1.00000 125 -0.3764 1.00000 126 -0.3764 1.00000 127 -0.3323 1.00000 128 -0.2692 1.00000 129 -0.2692 1.00000 130 -0.2113 1.00000 131 0.0693 1.00000 132 0.1189 1.00000 133 0.1508 1.00000 134 0.1508 1.00000 135 0.3300 1.00000 136 0.3621 1.00000 137 0.3621 1.00000 138 0.5471 1.00000 139 0.5471 1.00000 140 0.6323 1.00000 141 0.6323 1.00000 142 0.8253 1.00000 143 0.8253 1.00000 144 0.8821 1.00000 145 0.8821 1.00000 146 0.9012 1.00000 147 0.9865 1.00000 148 0.9922 1.00000 149 1.0614 1.00000 150 1.0614 1.00000 151 1.0799 1.00000 152 1.1138 1.00000 153 1.1223 1.00000 154 1.1332 1.00000 155 1.2079 1.00000 156 1.3758 1.00000 157 1.4251 1.00000 158 1.5512 1.00000 159 1.5512 1.00000 160 1.6788 1.00000 161 1.7529 1.00000 162 1.8370 1.00000 163 1.8652 1.00000 164 1.9524 1.00000 165 1.9567 1.00000 166 1.9583 1.00000 167 2.1197 1.00000 168 2.1281 1.00000 169 2.1705 1.00000 170 2.1904 1.00000 171 2.1927 1.00000 172 2.2294 1.00000 173 2.2714 1.00000 174 2.3191 1.00000 175 2.3757 1.00000 176 2.3918 1.00000 177 2.4662 1.00000 178 2.7938 1.00000 179 2.8492 1.00000 180 2.9093 1.00000 181 3.0756 1.00000 182 5.5300 1.00004 183 5.6668 1.00139 184 5.8515 1.02608 185 6.0122 0.97040 186 6.2045 0.31066 187 6.2194 0.25505 188 6.2358 0.19829 189 6.2845 0.06692 190 6.3065 0.02683 191 6.3173 0.01147 192 6.3323 -0.00566 193 6.3438 -0.01579 194 6.3461 -0.01745 195 6.3692 -0.02985 196 6.4767 -0.02347 197 6.4996 -0.01830 198 6.5273 -0.01279 199 6.5668 -0.00697 200 6.6189 -0.00268 201 6.6238 -0.00243 202 6.6546 -0.00126 203 6.6759 -0.00078 204 6.6951 -0.00049 205 6.7304 -0.00020 206 6.7658 -0.00008 207 6.9167 -0.00000 208 6.9294 -0.00000 209 6.9571 -0.00000 210 6.9983 -0.00000 211 7.0662 -0.00000 212 7.1696 -0.00000 213 7.3353 -0.00000 214 7.4050 -0.00000 215 7.4814 -0.00000 216 7.5123 -0.00000 217 7.7606 -0.00000 218 7.8226 -0.00000 219 8.0658 -0.00000 220 8.1052 -0.00000 221 8.4449 -0.00000 222 8.5773 -0.00000 223 8.7292 -0.00000 224 8.8208 -0.00000 225 9.3643 -0.00000 226 11.4783 -0.00000 227 13.3641 0.00000 228 14.1806 0.00000 229 14.2436 0.00000 230 14.7576 0.00000 231 19.1303 0.00000 232 19.9251 0.00000 k-point 15 : 0.2778 0.0000 0.0000 band No. band energies occupation 1 -53.5006 1.00000 2 -53.4931 1.00000 3 -53.4862 1.00000 4 -53.4835 1.00000 5 -53.4824 1.00000 6 -53.4783 1.00000 7 -53.4757 1.00000 8 -53.4723 1.00000 9 -53.4683 1.00000 10 -53.4669 1.00000 11 -53.4664 1.00000 12 -53.4633 1.00000 13 -53.4566 1.00000 14 -53.4527 1.00000 15 -30.0570 1.00000 16 -30.0313 1.00000 17 -29.9984 1.00000 18 -29.9984 1.00000 19 -29.9763 1.00000 20 -29.9763 1.00000 21 -29.9631 1.00000 22 -29.9151 1.00000 23 -29.9151 1.00000 24 -29.9027 1.00000 25 -29.8866 1.00000 26 -29.8719 1.00000 27 -29.8615 1.00000 28 -29.8615 1.00000 29 -29.8119 1.00000 30 -29.7346 1.00000 31 -29.6672 1.00000 32 -29.6672 1.00000 33 -29.6569 1.00000 34 -29.6569 1.00000 35 -29.6568 1.00000 36 -29.6502 1.00000 37 -29.6488 1.00000 38 -29.6488 1.00000 39 -29.6454 1.00000 40 -29.6453 1.00000 41 -29.6453 1.00000 42 -29.6384 1.00000 43 -29.6294 1.00000 44 -29.6261 1.00000 45 -29.6251 1.00000 46 -29.6191 1.00000 47 -29.6091 1.00000 48 -29.5968 1.00000 49 -29.5968 1.00000 50 -29.5918 1.00000 51 -29.5918 1.00000 52 -29.5882 1.00000 53 -29.5882 1.00000 54 -29.5876 1.00000 55 -29.5735 1.00000 56 -29.5585 1.00000 57 -29.5574 1.00000 58 -29.5574 1.00000 59 -29.5516 1.00000 60 -29.5493 1.00000 61 -29.5424 1.00000 62 -29.5389 1.00000 63 -14.3317 1.00000 64 -14.0256 1.00000 65 -13.8534 1.00000 66 -13.8405 1.00000 67 -13.7834 1.00000 68 -13.7834 1.00000 69 -13.7525 1.00000 70 -13.3877 1.00000 71 -13.3286 1.00000 72 -13.3286 1.00000 73 -13.2894 1.00000 74 -13.2560 1.00000 75 -13.2546 1.00000 76 -13.2260 1.00000 77 -13.2078 1.00000 78 -13.1695 1.00000 79 -13.1573 1.00000 80 -13.1573 1.00000 81 -13.0820 1.00000 82 -13.0615 1.00000 83 -13.0615 1.00000 84 -12.9601 1.00000 85 -12.9601 1.00000 86 -12.9591 1.00000 87 -12.9498 1.00000 88 -12.9410 1.00000 89 -12.9410 1.00000 90 -12.8791 1.00000 91 -12.8742 1.00000 92 -12.8742 1.00000 93 -12.8272 1.00000 94 -12.8272 1.00000 95 -1.4757 1.00000 96 -1.4117 1.00000 97 -1.4117 1.00000 98 -1.3531 1.00000 99 -1.2134 1.00000 100 -1.2134 1.00000 101 -1.1802 1.00000 102 -1.1802 1.00000 103 -1.0385 1.00000 104 -1.0385 1.00000 105 -1.0111 1.00000 106 -1.0111 1.00000 107 -0.9212 1.00000 108 -0.8956 1.00000 109 -0.8168 1.00000 110 -0.8126 1.00000 111 -0.8126 1.00000 112 -0.7524 1.00000 113 -0.7077 1.00000 114 -0.7077 1.00000 115 -0.6365 1.00000 116 -0.6365 1.00000 117 -0.6020 1.00000 118 -0.5363 1.00000 119 -0.5219 1.00000 120 -0.5186 1.00000 121 -0.4827 1.00000 122 -0.4114 1.00000 123 -0.4067 1.00000 124 -0.3792 1.00000 125 -0.3020 1.00000 126 -0.3020 1.00000 127 -0.2086 1.00000 128 -0.1200 1.00000 129 -0.0859 1.00000 130 -0.0859 1.00000 131 0.0345 1.00000 132 0.0880 1.00000 133 0.1512 1.00000 134 0.1512 1.00000 135 0.3302 1.00000 136 0.3302 1.00000 137 0.3857 1.00000 138 0.5234 1.00000 139 0.5234 1.00000 140 0.6489 1.00000 141 0.6489 1.00000 142 0.7416 1.00000 143 0.7416 1.00000 144 0.8547 1.00000 145 0.8547 1.00000 146 0.9240 1.00000 147 0.9797 1.00000 148 0.9833 1.00000 149 1.0039 1.00000 150 1.0039 1.00000 151 1.0363 1.00000 152 1.1003 1.00000 153 1.1123 1.00000 154 1.1153 1.00000 155 1.2235 1.00000 156 1.4665 1.00000 157 1.4845 1.00000 158 1.5595 1.00000 159 1.6723 1.00000 160 1.6724 1.00000 161 1.7135 1.00000 162 1.7877 1.00000 163 1.8007 1.00000 164 1.8472 1.00000 165 1.8675 1.00000 166 1.9331 1.00000 167 2.0393 1.00000 168 2.2368 1.00000 169 2.2652 1.00000 170 2.3002 1.00000 171 2.3602 1.00000 172 5.6709 1.00152 173 5.8559 1.02708 174 5.9711 1.01728 175 6.0461 0.90202 176 6.1563 0.50929 177 6.1677 0.46090 178 6.1840 0.39275 179 6.2132 0.27774 180 6.2409 0.18189 181 6.2649 0.11272 182 6.2949 0.04644 183 6.3374 -0.01050 184 6.3554 -0.02347 185 6.3681 -0.02943 186 6.4250 -0.03391 187 6.4624 -0.02677 188 6.4937 -0.01961 189 6.5173 -0.01466 190 6.5333 -0.01175 191 6.5575 -0.00812 192 6.5813 -0.00543 193 6.5944 -0.00429 194 6.6128 -0.00302 195 6.6584 -0.00116 196 6.6901 -0.00055 197 6.7217 -0.00025 198 6.7895 -0.00004 199 6.8126 -0.00002 200 6.9023 -0.00000 201 7.0149 -0.00000 202 7.1609 -0.00000 203 7.3525 -0.00000 204 7.4481 -0.00000 205 7.5573 -0.00000 206 7.6803 -0.00000 207 7.7490 -0.00000 208 7.9033 -0.00000 209 8.0203 -0.00000 210 8.1549 -0.00000 211 8.3791 -0.00000 212 8.4905 -0.00000 213 8.6089 -0.00000 214 8.8463 -0.00000 215 8.8694 -0.00000 216 8.9529 -0.00000 217 8.9809 -0.00000 218 9.0532 -0.00000 219 9.1999 -0.00000 220 12.9206 0.00000 221 13.0225 0.00000 222 13.7569 0.00000 223 14.1899 0.00000 224 14.2861 0.00000 225 14.6945 0.00000 226 14.7643 0.00000 227 15.0362 0.00000 228 15.1440 0.00000 229 15.0092 0.00000 230 15.5258 0.00000 231 19.8947 0.00000 232 19.9567 0.00000 k-point 16 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -53.5001 1.00000 2 -53.4940 1.00000 3 -53.4847 1.00000 4 -53.4833 1.00000 5 -53.4804 1.00000 6 -53.4786 1.00000 7 -53.4758 1.00000 8 -53.4739 1.00000 9 -53.4685 1.00000 10 -53.4658 1.00000 11 -53.4640 1.00000 12 -53.4624 1.00000 13 -53.4518 1.00000 14 -30.0551 1.00000 15 -30.0358 1.00000 16 -29.9967 1.00000 17 -29.9967 1.00000 18 -29.9802 1.00000 19 -29.9802 1.00000 20 -29.9546 1.00000 21 -29.9084 1.00000 22 -29.9075 1.00000 23 -29.9075 1.00000 24 -29.8856 1.00000 25 -29.8747 1.00000 26 -29.8664 1.00000 27 -29.8664 1.00000 28 -29.8026 1.00000 29 -29.7433 1.00000 30 -29.6658 1.00000 31 -29.6658 1.00000 32 -29.6569 1.00000 33 -29.6550 1.00000 34 -29.6550 1.00000 35 -29.6514 1.00000 36 -29.6490 1.00000 37 -29.6490 1.00000 38 -29.6489 1.00000 39 -29.6489 1.00000 40 -29.6448 1.00000 41 -29.6395 1.00000 42 -29.6288 1.00000 43 -29.6263 1.00000 44 -29.6188 1.00000 45 -29.6173 1.00000 46 -29.6099 1.00000 47 -29.5954 1.00000 48 -29.5954 1.00000 49 -29.5917 1.00000 50 -29.5917 1.00000 51 -29.5857 1.00000 52 -29.5857 1.00000 53 -29.5833 1.00000 54 -29.5790 1.00000 55 -29.5615 1.00000 56 -29.5615 1.00000 57 -29.5578 1.00000 58 -29.5536 1.00000 59 -29.5526 1.00000 60 -29.5418 1.00000 61 -29.5391 1.00000 62 -14.2982 1.00000 63 -14.0615 1.00000 64 -13.8486 1.00000 65 -13.8370 1.00000 66 -13.7376 1.00000 67 -13.7376 1.00000 68 -13.7044 1.00000 69 -13.3862 1.00000 70 -13.3862 1.00000 71 -13.3697 1.00000 72 -13.3210 1.00000 73 -13.2727 1.00000 74 -13.2666 1.00000 75 -13.2242 1.00000 76 -13.2116 1.00000 77 -13.1447 1.00000 78 -13.1356 1.00000 79 -13.1356 1.00000 80 -13.1142 1.00000 81 -13.0606 1.00000 82 -13.0606 1.00000 83 -12.9785 1.00000 84 -12.9516 1.00000 85 -12.9516 1.00000 86 -12.9399 1.00000 87 -12.9359 1.00000 88 -12.9359 1.00000 89 -12.8859 1.00000 90 -12.8859 1.00000 91 -12.8800 1.00000 92 -12.8444 1.00000 93 -12.8444 1.00000 94 -1.4613 1.00000 95 -1.4019 1.00000 96 -1.4019 1.00000 97 -1.3510 1.00000 98 -1.2102 1.00000 99 -1.2102 1.00000 100 -1.1857 1.00000 101 -1.1857 1.00000 102 -1.0668 1.00000 103 -1.0668 1.00000 104 -1.0251 1.00000 105 -1.0027 1.00000 106 -1.0027 1.00000 107 -0.9858 1.00000 108 -0.8899 1.00000 109 -0.8899 1.00000 110 -0.8029 1.00000 111 -0.7589 1.00000 112 -0.6935 1.00000 113 -0.6935 1.00000 114 -0.6410 1.00000 115 -0.6410 1.00000 116 -0.5962 1.00000 117 -0.5460 1.00000 118 -0.5137 1.00000 119 -0.4988 1.00000 120 -0.4848 1.00000 121 -0.4094 1.00000 122 -0.3793 1.00000 123 -0.2800 1.00000 124 -0.2158 1.00000 125 -0.2158 1.00000 126 -0.2051 1.00000 127 -0.0486 1.00000 128 0.0955 1.00000 129 0.0955 1.00000 130 0.1086 1.00000 131 0.1513 1.00000 132 0.1527 1.00000 133 0.1527 1.00000 134 0.3293 1.00000 135 0.3293 1.00000 136 0.4455 1.00000 137 0.4491 1.00000 138 0.4491 1.00000 139 0.6620 1.00000 140 0.6620 1.00000 141 0.7000 1.00000 142 0.7000 1.00000 143 0.8381 1.00000 144 0.8381 1.00000 145 0.8543 1.00000 146 0.9518 1.00000 147 0.9518 1.00000 148 0.9700 1.00000 149 0.9807 1.00000 150 1.0549 1.00000 151 1.0892 1.00000 152 1.0916 1.00000 153 1.1078 1.00000 154 1.2321 1.00000 155 1.4071 1.00000 156 1.5448 1.00000 157 1.5651 1.00000 158 1.5870 1.00000 159 1.5871 1.00000 160 1.6852 1.00000 161 1.7912 1.00000 162 1.7913 1.00000 163 1.8235 1.00000 164 1.8530 1.00000 165 1.9091 1.00000 166 1.9148 1.00000 167 2.2199 1.00000 168 2.2229 1.00000 169 2.2377 1.00000 170 2.2655 1.00000 171 2.3276 1.00000 172 2.3569 1.00000 173 2.3720 1.00000 174 2.3906 1.00000 175 2.4292 1.00000 176 2.5563 1.00000 177 5.8878 1.03334 178 6.0514 0.88889 179 6.1304 0.61725 180 6.1332 0.60607 181 6.1452 0.55610 182 6.1675 0.46186 183 6.1917 0.36139 184 6.2210 0.24908 185 6.2407 0.18263 186 6.2694 0.10132 187 6.3024 0.03348 188 6.3229 0.00451 189 6.3432 -0.01526 190 6.3738 -0.03135 191 6.4052 -0.03545 192 6.4224 -0.03425 193 6.5163 -0.01484 194 6.5276 -0.01273 195 6.5497 -0.00918 196 6.5766 -0.00590 197 6.6018 -0.00373 198 6.6149 -0.00290 199 6.6450 -0.00156 200 6.7095 -0.00034 201 6.7718 -0.00006 202 6.7943 -0.00003 203 6.8762 -0.00000 204 6.9837 -0.00000 205 7.0794 -0.00000 206 7.3069 -0.00000 207 7.3094 -0.00000 208 7.4120 -0.00000 209 7.4879 -0.00000 210 7.5331 -0.00000 211 7.6193 -0.00000 212 7.7548 -0.00000 213 7.8125 -0.00000 214 8.1585 -0.00000 215 8.3856 -0.00000 216 8.5457 -0.00000 217 8.6030 -0.00000 218 8.7401 -0.00000 219 8.7619 -0.00000 220 8.8730 -0.00000 221 8.8822 -0.00000 222 9.0917 -0.00000 223 9.1322 -0.00000 224 9.5691 -0.00000 225 13.2589 0.00000 226 13.3229 0.00000 227 13.7962 0.00000 228 14.5509 0.00000 229 14.7751 0.00000 230 19.3224 0.00000 231 19.6988 0.00000 232 20.5304 0.00000 k-point 17 : 0.3889 0.0000 0.0000 band No. band energies occupation 1 -53.4999 1.00000 2 -53.4945 1.00000 3 -53.4847 1.00000 4 -53.4843 1.00000 5 -53.4807 1.00000 6 -53.4807 1.00000 7 -53.4791 1.00000 8 -53.4742 1.00000 9 -53.4700 1.00000 10 -53.4688 1.00000 11 -53.4651 1.00000 12 -53.4641 1.00000 13 -53.4625 1.00000 14 -53.4557 1.00000 15 -53.4522 1.00000 16 -30.0527 1.00000 17 -30.0399 1.00000 18 -29.9948 1.00000 19 -29.9948 1.00000 20 -29.9838 1.00000 21 -29.9838 1.00000 22 -29.9462 1.00000 23 -29.9149 1.00000 24 -29.8998 1.00000 25 -29.8998 1.00000 26 -29.8843 1.00000 27 -29.8772 1.00000 28 -29.8720 1.00000 29 -29.8720 1.00000 30 -29.7928 1.00000 31 -29.7527 1.00000 32 -29.6640 1.00000 33 -29.6640 1.00000 34 -29.6565 1.00000 35 -29.6532 1.00000 36 -29.6532 1.00000 37 -29.6526 1.00000 38 -29.6525 1.00000 39 -29.6525 1.00000 40 -29.6494 1.00000 41 -29.6494 1.00000 42 -29.6441 1.00000 43 -29.6405 1.00000 44 -29.6282 1.00000 45 -29.6266 1.00000 46 -29.6157 1.00000 47 -29.6122 1.00000 48 -29.6108 1.00000 49 -29.5942 1.00000 50 -29.5942 1.00000 51 -29.5918 1.00000 52 -29.5918 1.00000 53 -29.5851 1.00000 54 -29.5826 1.00000 55 -29.5826 1.00000 56 -29.5785 1.00000 57 -29.5659 1.00000 58 -29.5659 1.00000 59 -29.5583 1.00000 60 -29.5571 1.00000 61 -29.5536 1.00000 62 -29.5412 1.00000 63 -29.5394 1.00000 64 -14.2612 1.00000 65 -14.0999 1.00000 66 -13.8441 1.00000 67 -13.8355 1.00000 68 -13.6860 1.00000 69 -13.6860 1.00000 70 -13.6498 1.00000 71 -13.4467 1.00000 72 -13.4467 1.00000 73 -13.3895 1.00000 74 -13.3508 1.00000 75 -13.2805 1.00000 76 -13.2529 1.00000 77 -13.2222 1.00000 78 -13.2137 1.00000 79 -13.1459 1.00000 80 -13.1173 1.00000 81 -13.1144 1.00000 82 -13.1144 1.00000 83 -13.0632 1.00000 84 -13.0632 1.00000 85 -13.0023 1.00000 86 -12.9400 1.00000 87 -12.9400 1.00000 88 -12.9299 1.00000 89 -12.9299 1.00000 90 -12.9289 1.00000 91 -12.8966 1.00000 92 -12.8966 1.00000 93 -12.8855 1.00000 94 -12.8645 1.00000 95 -12.8645 1.00000 96 -1.4265 1.00000 97 -1.3722 1.00000 98 -1.3722 1.00000 99 -1.3280 1.00000 100 -1.2067 1.00000 101 -1.2067 1.00000 102 -1.1906 1.00000 103 -1.1906 1.00000 104 -1.1262 1.00000 105 -1.1202 1.00000 106 -1.1202 1.00000 107 -1.0742 1.00000 108 -0.9947 1.00000 109 -0.9947 1.00000 110 -0.9393 1.00000 111 -0.9393 1.00000 112 -0.7943 1.00000 113 -0.7659 1.00000 114 -0.6819 1.00000 115 -0.6819 1.00000 116 -0.6467 1.00000 117 -0.6467 1.00000 118 -0.5895 1.00000 119 -0.5555 1.00000 120 -0.5084 1.00000 121 -0.4882 1.00000 122 -0.4772 1.00000 123 -0.4164 1.00000 124 -0.3408 1.00000 125 -0.2236 1.00000 126 -0.2012 1.00000 127 -0.1199 1.00000 128 -0.1188 1.00000 129 -0.1188 1.00000 130 0.1563 1.00000 131 0.1563 1.00000 132 0.1805 1.00000 133 0.1805 1.00000 134 0.2712 1.00000 135 0.3390 1.00000 136 0.3402 1.00000 137 0.3402 1.00000 138 0.4460 1.00000 139 0.4460 1.00000 140 0.5088 1.00000 141 0.6719 1.00000 142 0.6719 1.00000 143 0.6882 1.00000 144 0.6882 1.00000 145 0.7839 1.00000 146 0.8318 1.00000 147 0.8318 1.00000 148 0.8743 1.00000 149 0.9078 1.00000 150 0.9078 1.00000 151 0.9886 1.00000 152 1.0653 1.00000 153 1.0874 1.00000 154 1.1005 1.00000 155 1.1148 1.00000 156 1.2267 1.00000 157 1.2315 1.00000 158 1.3690 1.00000 159 1.3694 1.00000 160 1.6041 1.00000 161 1.6701 1.00000 162 1.6709 1.00000 163 1.7932 1.00000 164 1.8095 1.00000 165 1.8561 1.00000 166 1.8985 1.00000 167 1.9035 1.00000 168 1.9037 1.00000 169 2.1554 1.00000 170 2.2414 1.00000 171 2.3338 1.00000 172 2.3842 1.00000 173 2.4081 1.00000 174 6.0045 0.98184 175 6.0530 0.88471 176 6.1050 0.71749 177 6.1086 0.70387 178 6.1176 0.66913 179 6.1374 0.58854 180 6.1537 0.52007 181 6.1853 0.38757 182 6.2028 0.31733 183 6.2347 0.20206 184 6.2495 0.15541 185 6.2803 0.07579 186 6.3020 0.03414 187 6.3260 0.00093 188 6.3695 -0.02996 189 6.4015 -0.03544 190 6.4133 -0.03511 191 6.4649 -0.02620 192 6.4960 -0.01910 193 6.5233 -0.01352 194 6.5315 -0.01205 195 6.5624 -0.00750 196 6.5931 -0.00439 197 6.6156 -0.00286 198 6.6843 -0.00064 199 6.7184 -0.00027 200 6.7846 -0.00004 201 6.8502 -0.00001 202 6.9042 -0.00000 203 6.9875 -0.00000 204 7.0499 -0.00000 205 7.1561 -0.00000 206 7.2538 -0.00000 207 7.3794 -0.00000 208 7.4513 -0.00000 209 7.5370 -0.00000 210 7.5706 -0.00000 211 7.6113 -0.00000 212 7.9182 -0.00000 213 8.1359 -0.00000 214 8.5635 -0.00000 215 8.6750 -0.00000 216 8.8368 -0.00000 217 8.9102 -0.00000 218 8.9075 -0.00000 219 8.9695 -0.00000 220 9.0223 -0.00000 221 9.0083 -0.00000 222 9.1528 -0.00000 223 9.1188 -0.00000 224 9.5168 -0.00000 225 13.6950 0.00000 226 13.9328 0.00000 227 14.2842 0.00000 228 14.7586 0.00000 229 15.1056 0.00000 230 15.2939 0.00000 231 15.4680 0.00000 232 19.5931 0.00000 k-point 18 : 0.4444 0.0000 0.0000 band No. band energies occupation 1 -53.4986 1.00000 2 -53.4957 1.00000 3 -53.4835 1.00000 4 -53.4819 1.00000 5 -53.4817 1.00000 6 -53.4779 1.00000 7 -53.4742 1.00000 8 -53.4714 1.00000 9 -53.4679 1.00000 10 -53.4651 1.00000 11 -53.4638 1.00000 12 -53.4578 1.00000 13 -53.4545 1.00000 14 -30.0501 1.00000 15 -30.0437 1.00000 16 -29.9925 1.00000 17 -29.9925 1.00000 18 -29.9870 1.00000 19 -29.9870 1.00000 20 -29.9378 1.00000 21 -29.9220 1.00000 22 -29.8923 1.00000 23 -29.8923 1.00000 24 -29.8829 1.00000 25 -29.8794 1.00000 26 -29.8783 1.00000 27 -29.8783 1.00000 28 -29.7828 1.00000 29 -29.7625 1.00000 30 -29.6617 1.00000 31 -29.6617 1.00000 32 -29.6559 1.00000 33 -29.6559 1.00000 34 -29.6558 1.00000 35 -29.6538 1.00000 36 -29.6518 1.00000 37 -29.6518 1.00000 38 -29.6499 1.00000 39 -29.6499 1.00000 40 -29.6433 1.00000 41 -29.6415 1.00000 42 -29.6277 1.00000 43 -29.6269 1.00000 44 -29.6142 1.00000 45 -29.6118 1.00000 46 -29.6053 1.00000 47 -29.5932 1.00000 48 -29.5932 1.00000 49 -29.5921 1.00000 50 -29.5921 1.00000 51 -29.5916 1.00000 52 -29.5790 1.00000 53 -29.5790 1.00000 54 -29.5736 1.00000 55 -29.5705 1.00000 56 -29.5705 1.00000 57 -29.5633 1.00000 58 -29.5563 1.00000 59 -29.5546 1.00000 60 -29.5406 1.00000 61 -29.5398 1.00000 62 -14.2218 1.00000 63 -14.1400 1.00000 64 -13.8403 1.00000 65 -13.8356 1.00000 66 -13.6297 1.00000 67 -13.6297 1.00000 68 -13.5898 1.00000 69 -13.5085 1.00000 70 -13.5085 1.00000 71 -13.4582 1.00000 72 -13.3317 1.00000 73 -13.2961 1.00000 74 -13.2301 1.00000 75 -13.2201 1.00000 76 -13.2158 1.00000 77 -13.1762 1.00000 78 -13.0956 1.00000 79 -13.0956 1.00000 80 -13.0881 1.00000 81 -13.0698 1.00000 82 -13.0698 1.00000 83 -13.0294 1.00000 84 -12.9250 1.00000 85 -12.9250 1.00000 86 -12.9230 1.00000 87 -12.9230 1.00000 88 -12.9170 1.00000 89 -12.9063 1.00000 90 -12.9063 1.00000 91 -12.8943 1.00000 92 -12.8859 1.00000 93 -12.8859 1.00000 94 -1.3732 1.00000 95 -1.3247 1.00000 96 -1.3247 1.00000 97 -1.2862 1.00000 98 -1.2201 1.00000 99 -1.2030 1.00000 100 -1.2030 1.00000 101 -1.1950 1.00000 102 -1.1950 1.00000 103 -1.1910 1.00000 104 -1.1910 1.00000 105 -1.1562 1.00000 106 -0.9867 1.00000 107 -0.9867 1.00000 108 -0.9641 1.00000 109 -0.9641 1.00000 110 -0.7872 1.00000 111 -0.7731 1.00000 112 -0.6715 1.00000 113 -0.6715 1.00000 114 -0.6538 1.00000 115 -0.6538 1.00000 116 -0.5819 1.00000 117 -0.5648 1.00000 118 -0.5030 1.00000 119 -0.4926 1.00000 120 -0.4578 1.00000 121 -0.4271 1.00000 122 -0.2958 1.00000 123 -0.2017 1.00000 124 -0.1976 1.00000 125 -0.1853 1.00000 126 -0.0123 1.00000 127 -0.0123 1.00000 128 0.1626 1.00000 129 0.1626 1.00000 130 0.1822 1.00000 131 0.1822 1.00000 132 0.2209 1.00000 133 0.2209 1.00000 134 0.4282 1.00000 135 0.5726 1.00000 136 0.5751 1.00000 137 0.6610 1.00000 138 0.6610 1.00000 139 0.6787 1.00000 140 0.6787 1.00000 141 0.6851 1.00000 142 0.6851 1.00000 143 0.7134 1.00000 144 0.7469 1.00000 145 0.8357 1.00000 146 0.8357 1.00000 147 0.8733 1.00000 148 0.8733 1.00000 149 1.0022 1.00000 150 1.0230 1.00000 151 1.0419 1.00000 152 1.0868 1.00000 153 1.0941 1.00000 154 1.1370 1.00000 155 1.1370 1.00000 156 1.1623 1.00000 157 1.2202 1.00000 158 1.6602 1.00000 159 1.6708 1.00000 160 1.7357 1.00000 161 1.7559 1.00000 162 1.7829 1.00000 163 1.8599 1.00000 164 1.8821 1.00000 165 2.0046 1.00000 166 2.0046 1.00000 167 2.0202 1.00000 168 2.1553 1.00000 169 2.1559 1.00000 170 2.2820 1.00000 171 2.3104 1.00000 172 2.3269 1.00000 173 2.3372 1.00000 174 2.4424 1.00000 175 2.4604 1.00000 176 2.4741 1.00000 177 2.5211 1.00000 178 2.5570 1.00000 179 2.5850 1.00000 180 2.5925 1.00000 181 2.6421 1.00000 182 2.7265 1.00000 183 2.7883 1.00000 184 2.8022 1.00000 185 5.9909 0.99905 186 6.0336 0.93072 187 6.1097 0.69951 188 6.1194 0.66173 189 6.1258 0.63613 190 6.1368 0.59125 191 6.1430 0.56539 192 6.1546 0.51653 193 6.1770 0.42174 194 6.2207 0.25039 195 6.2313 0.21339 196 6.2574 0.13292 197 6.2746 0.08890 198 6.3137 0.01633 199 6.3371 -0.01021 200 6.3726 -0.03098 201 6.4141 -0.03505 202 6.4689 -0.02529 203 6.4795 -0.02283 204 6.5424 -0.01027 205 6.5856 -0.00503 206 6.6004 -0.00384 207 6.6448 -0.00156 208 6.7321 -0.00019 209 6.7664 -0.00007 210 6.8243 -0.00001 211 6.8642 -0.00000 212 7.0049 -0.00000 213 7.0258 -0.00000 214 7.1213 -0.00000 215 7.2786 -0.00000 216 7.3296 -0.00000 217 7.4276 -0.00000 218 7.5290 -0.00000 219 7.7277 -0.00000 220 8.0200 -0.00000 221 8.5902 -0.00000 222 8.7113 -0.00000 223 8.6912 -0.00000 224 8.8807 -0.00000 225 8.9240 -0.00000 226 8.9824 -0.00000 227 13.2749 0.00000 228 13.9369 0.00000 229 14.8890 0.00000 230 18.8098 0.00000 231 19.3619 0.00000 232 19.8533 0.00000 k-point 19 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -53.4983 1.00000 2 -53.4968 1.00000 3 -53.4829 1.00000 4 -53.4827 1.00000 5 -53.4824 1.00000 6 -53.4779 1.00000 7 -53.4760 1.00000 8 -53.4718 1.00000 9 -53.4665 1.00000 10 -53.4643 1.00000 11 -53.4636 1.00000 12 -53.4592 1.00000 13 -53.4541 1.00000 14 -30.0470 1.00000 15 -30.0470 1.00000 16 -29.9899 1.00000 17 -29.9899 1.00000 18 -29.9899 1.00000 19 -29.9899 1.00000 20 -29.9297 1.00000 21 -29.9297 1.00000 22 -29.8851 1.00000 23 -29.8851 1.00000 24 -29.8851 1.00000 25 -29.8851 1.00000 26 -29.8812 1.00000 27 -29.8812 1.00000 28 -29.7726 1.00000 29 -29.7726 1.00000 30 -29.6589 1.00000 31 -29.6589 1.00000 32 -29.6589 1.00000 33 -29.6589 1.00000 34 -29.6549 1.00000 35 -29.6549 1.00000 36 -29.6507 1.00000 37 -29.6507 1.00000 38 -29.6507 1.00000 39 -29.6507 1.00000 40 -29.6424 1.00000 41 -29.6424 1.00000 42 -29.6273 1.00000 43 -29.6273 1.00000 44 -29.6129 1.00000 45 -29.6129 1.00000 46 -29.5984 1.00000 47 -29.5984 1.00000 48 -29.5925 1.00000 49 -29.5925 1.00000 50 -29.5925 1.00000 51 -29.5925 1.00000 52 -29.5749 1.00000 53 -29.5749 1.00000 54 -29.5749 1.00000 55 -29.5749 1.00000 56 -29.5685 1.00000 57 -29.5685 1.00000 58 -29.5555 1.00000 59 -29.5555 1.00000 60 -29.5402 1.00000 61 -29.5402 1.00000 62 -14.1809 1.00000 63 -14.1809 1.00000 64 -13.8373 1.00000 65 -13.8373 1.00000 66 -13.5700 1.00000 67 -13.5700 1.00000 68 -13.5700 1.00000 69 -13.5700 1.00000 70 -13.5254 1.00000 71 -13.5254 1.00000 72 -13.3133 1.00000 73 -13.3133 1.00000 74 -13.2179 1.00000 75 -13.2179 1.00000 76 -13.2044 1.00000 77 -13.2044 1.00000 78 -13.0805 1.00000 79 -13.0805 1.00000 80 -13.0805 1.00000 81 -13.0805 1.00000 82 -13.0584 1.00000 83 -13.0584 1.00000 84 -12.9152 1.00000 85 -12.9152 1.00000 86 -12.9152 1.00000 87 -12.9152 1.00000 88 -12.9066 1.00000 89 -12.9066 1.00000 90 -12.9066 1.00000 91 -12.9066 1.00000 92 -12.9051 1.00000 93 -12.9051 1.00000 94 -1.3035 1.00000 95 -1.3035 1.00000 96 -1.2626 1.00000 97 -1.2626 1.00000 98 -1.2626 1.00000 99 -1.2626 1.00000 100 -1.2280 1.00000 101 -1.2280 1.00000 102 -1.1992 1.00000 103 -1.1992 1.00000 104 -1.1992 1.00000 105 -1.1992 1.00000 106 -0.9775 1.00000 107 -0.9775 1.00000 108 -0.9775 1.00000 109 -0.9775 1.00000 110 -0.7802 1.00000 111 -0.7802 1.00000 112 -0.6621 1.00000 113 -0.6621 1.00000 114 -0.6621 1.00000 115 -0.6621 1.00000 116 -0.5737 1.00000 117 -0.5737 1.00000 118 -0.4976 1.00000 119 -0.4976 1.00000 120 -0.4410 1.00000 121 -0.4410 1.00000 122 -0.2440 1.00000 123 -0.2440 1.00000 124 -0.1963 1.00000 125 -0.1963 1.00000 126 0.1018 1.00000 127 0.1018 1.00000 128 0.1018 1.00000 129 0.1018 1.00000 130 0.1718 1.00000 131 0.1718 1.00000 132 0.1718 1.00000 133 0.1718 1.00000 134 0.5936 1.00000 135 0.5936 1.00000 136 0.6435 1.00000 137 0.6435 1.00000 138 0.6828 1.00000 139 0.6828 1.00000 140 0.6828 1.00000 141 0.6828 1.00000 142 0.8027 1.00000 143 0.8027 1.00000 144 0.8483 1.00000 145 0.8483 1.00000 146 0.8483 1.00000 147 0.8483 1.00000 148 0.8990 1.00000 149 0.8990 1.00000 150 0.8990 1.00000 151 0.8990 1.00000 152 1.0204 1.00000 153 1.0204 1.00000 154 1.0893 1.00000 155 1.0893 1.00000 156 1.1974 1.00000 157 1.1974 1.00000 158 1.6912 1.00000 159 1.6912 1.00000 160 1.7113 1.00000 161 1.7113 1.00000 162 1.8699 1.00000 163 1.8702 1.00000 164 1.8999 1.00000 165 1.8999 1.00000 166 2.0898 1.00000 167 2.0898 1.00000 168 2.0898 1.00000 169 2.0899 1.00000 170 2.3023 1.00000 171 2.3079 1.00000 172 2.3179 1.00000 173 2.3323 1.00000 174 2.4924 1.00000 175 2.4961 1.00000 176 2.4992 1.00000 177 2.5108 1.00000 178 2.5374 1.00000 179 2.5940 1.00000 180 2.6609 1.00000 181 2.6726 1.00000 182 2.7392 1.00000 183 2.8559 1.00000 184 5.9633 1.02243 185 5.9837 1.00660 186 6.1121 0.69054 187 6.1181 0.66716 188 6.1286 0.62465 189 6.1326 0.60836 190 6.1446 0.55854 191 6.1506 0.53339 192 6.1984 0.33468 193 6.2128 0.27929 194 6.2250 0.23506 195 6.2350 0.20100 196 6.2481 0.15963 197 6.2683 0.10404 198 6.2795 0.07760 199 6.3157 0.01352 200 6.3576 -0.02467 201 6.3857 -0.03411 202 6.4568 -0.02802 203 6.4792 -0.02289 204 6.5684 -0.00678 205 6.5865 -0.00495 206 6.6114 -0.00310 207 6.6263 -0.00231 208 6.6564 -0.00121 209 6.7283 -0.00021 210 6.8041 -0.00002 211 6.8632 -0.00000 212 6.9500 -0.00000 213 7.1186 -0.00000 214 7.1489 -0.00000 215 7.2368 -0.00000 216 7.3103 -0.00000 217 7.4910 -0.00000 218 7.5896 -0.00000 219 7.6437 -0.00000 220 8.0739 -0.00000 221 8.6797 -0.00000 222 8.7351 -0.00000 223 8.7768 -0.00000 224 8.8550 -0.00000 225 9.0159 -0.00000 226 9.9050 -0.00000 227 13.4689 0.00000 228 13.7471 0.00000 229 14.4124 0.00000 230 18.8979 0.00000 231 19.6089 0.00000 232 19.8930 0.00000 k-point 20 : 0.4583 0.0000 0.0417 band No. band energies occupation 1 -53.4987 1.00000 2 -53.4968 1.00000 3 -53.4829 1.00000 4 -53.4825 1.00000 5 -53.4814 1.00000 6 -53.4792 1.00000 7 -53.4755 1.00000 8 -53.4740 1.00000 9 -53.4707 1.00000 10 -53.4673 1.00000 11 -53.4639 1.00000 12 -53.4621 1.00000 13 -53.4534 1.00000 14 -30.0490 1.00000 15 -30.0443 1.00000 16 -29.9918 1.00000 17 -29.9918 1.00000 18 -29.9877 1.00000 19 -29.9877 1.00000 20 -29.9370 1.00000 21 -29.9259 1.00000 22 -29.8905 1.00000 23 -29.8905 1.00000 24 -29.8806 1.00000 25 -29.8800 1.00000 26 -29.8800 1.00000 27 -29.8787 1.00000 28 -29.7805 1.00000 29 -29.7653 1.00000 30 -29.6612 1.00000 31 -29.6612 1.00000 32 -29.6569 1.00000 33 -29.6569 1.00000 34 -29.6554 1.00000 35 -29.6539 1.00000 36 -29.6512 1.00000 37 -29.6512 1.00000 38 -29.6497 1.00000 39 -29.6497 1.00000 40 -29.6430 1.00000 41 -29.6416 1.00000 42 -29.6277 1.00000 43 -29.6271 1.00000 44 -29.6140 1.00000 45 -29.6122 1.00000 46 -29.6034 1.00000 47 -29.5932 1.00000 48 -29.5932 1.00000 49 -29.5931 1.00000 50 -29.5923 1.00000 51 -29.5923 1.00000 52 -29.5780 1.00000 53 -29.5780 1.00000 54 -29.5724 1.00000 55 -29.5715 1.00000 56 -29.5715 1.00000 57 -29.5647 1.00000 58 -29.5561 1.00000 59 -29.5547 1.00000 60 -29.5406 1.00000 61 -29.5399 1.00000 62 -14.2106 1.00000 63 -14.1492 1.00000 64 -13.8430 1.00000 65 -13.8383 1.00000 66 -13.6150 1.00000 67 -13.6150 1.00000 68 -13.5705 1.00000 69 -13.5239 1.00000 70 -13.5239 1.00000 71 -13.4729 1.00000 72 -13.3268 1.00000 73 -13.3001 1.00000 74 -13.2248 1.00000 75 -13.2205 1.00000 76 -13.2169 1.00000 77 -13.1843 1.00000 78 -13.0915 1.00000 79 -13.0915 1.00000 80 -13.0794 1.00000 81 -13.0722 1.00000 82 -13.0722 1.00000 83 -13.0356 1.00000 84 -12.9232 1.00000 85 -12.9232 1.00000 86 -12.9185 1.00000 87 -12.9185 1.00000 88 -12.9145 1.00000 89 -12.9085 1.00000 90 -12.9085 1.00000 91 -12.8973 1.00000 92 -12.8912 1.00000 93 -12.8912 1.00000 94 -1.3570 1.00000 95 -1.3102 1.00000 96 -1.3102 1.00000 97 -1.2736 1.00000 98 -1.2420 1.00000 99 -1.2134 1.00000 100 -1.2134 1.00000 101 -1.1971 1.00000 102 -1.1971 1.00000 103 -1.1952 1.00000 104 -1.1952 1.00000 105 -1.1757 1.00000 106 -0.9852 1.00000 107 -0.9852 1.00000 108 -0.9688 1.00000 109 -0.9688 1.00000 110 -0.7832 1.00000 111 -0.7728 1.00000 112 -0.6671 1.00000 113 -0.6671 1.00000 114 -0.6538 1.00000 115 -0.6538 1.00000 116 -0.5796 1.00000 117 -0.5668 1.00000 118 -0.5020 1.00000 119 -0.4941 1.00000 120 -0.4532 1.00000 121 -0.4303 1.00000 122 -0.2849 1.00000 123 -0.2031 1.00000 124 -0.2012 1.00000 125 -0.1989 1.00000 126 0.0137 1.00000 127 0.0137 1.00000 128 0.1516 1.00000 129 0.1516 1.00000 130 0.1742 1.00000 131 0.1742 1.00000 132 0.1958 1.00000 133 0.1958 1.00000 134 0.4696 1.00000 135 0.5832 1.00000 136 0.6425 1.00000 137 0.6666 1.00000 138 0.6666 1.00000 139 0.6858 1.00000 140 0.6858 1.00000 141 0.6959 1.00000 142 0.7106 1.00000 143 0.7301 1.00000 144 0.7301 1.00000 145 0.8463 1.00000 146 0.8463 1.00000 147 0.8712 1.00000 148 0.8712 1.00000 149 0.9713 1.00000 150 1.0067 1.00000 151 1.0366 1.00000 152 1.0782 1.00000 153 1.0782 1.00000 154 1.0868 1.00000 155 1.0925 1.00000 156 1.1764 1.00000 157 1.2197 1.00000 158 1.6673 1.00000 159 1.6740 1.00000 160 1.7166 1.00000 161 1.7461 1.00000 162 1.8110 1.00000 163 1.8605 1.00000 164 1.8768 1.00000 165 1.9881 1.00000 166 2.0309 1.00000 167 2.0309 1.00000 168 2.1426 1.00000 169 2.1427 1.00000 170 2.2844 1.00000 171 2.3108 1.00000 172 2.3216 1.00000 173 2.3254 1.00000 174 2.4506 1.00000 175 2.4615 1.00000 176 2.4797 1.00000 177 2.5135 1.00000 178 2.5316 1.00000 179 2.5501 1.00000 180 2.6041 1.00000 181 2.6158 1.00000 182 2.6455 1.00000 183 2.6945 1.00000 184 2.7766 1.00000 185 5.9367 1.03305 186 6.0480 0.89750 187 6.1058 0.71453 188 6.1165 0.67339 189 6.1218 0.65223 190 6.1345 0.60075 191 6.1502 0.53470 192 6.1697 0.45242 193 6.1855 0.38658 194 6.2042 0.31212 195 6.2202 0.25205 196 6.2434 0.17391 197 6.2592 0.12800 198 6.2768 0.08368 199 6.2979 0.04110 200 6.3509 -0.02073 201 6.3952 -0.03518 202 6.4232 -0.03414 203 6.4575 -0.02787 204 6.4700 -0.02502 205 6.5088 -0.01635 206 6.5513 -0.00897 207 6.5868 -0.00492 208 6.6384 -0.00179 209 6.6953 -0.00049 210 6.7643 -0.00008 211 6.8131 -0.00002 212 6.8964 -0.00000 213 6.9767 -0.00000 214 6.9649 -0.00000 215 7.1349 -0.00000 216 7.2032 -0.00000 217 7.3395 -0.00000 218 7.4714 -0.00000 219 7.6097 -0.00000 220 7.7204 -0.00000 221 7.9679 -0.00000 222 8.7606 -0.00000 223 8.8370 -0.00000 224 8.8482 -0.00000 225 8.8563 -0.00000 226 9.0666 -0.00000 227 13.2528 0.00000 228 13.3925 0.00000 229 13.9618 0.00000 230 19.1575 0.00000 231 19.6627 0.00000 232 20.2526 0.00000 k-point 21 : 0.4167 0.0000 0.0833 band No. band energies occupation 1 -53.4993 1.00000 2 -53.4955 1.00000 3 -53.4841 1.00000 4 -53.4827 1.00000 5 -53.4811 1.00000 6 -53.4807 1.00000 7 -53.4786 1.00000 8 -53.4740 1.00000 9 -53.4702 1.00000 10 -53.4679 1.00000 11 -53.4643 1.00000 12 -53.4628 1.00000 13 -53.4579 1.00000 14 -53.4564 1.00000 15 -30.0502 1.00000 16 -30.0407 1.00000 17 -29.9936 1.00000 18 -29.9936 1.00000 19 -29.9853 1.00000 20 -29.9853 1.00000 21 -29.9458 1.00000 22 -29.9269 1.00000 23 -29.8962 1.00000 24 -29.8962 1.00000 25 -29.8753 1.00000 26 -29.8753 1.00000 27 -29.8753 1.00000 28 -29.8748 1.00000 29 -29.7889 1.00000 30 -29.7588 1.00000 31 -29.6635 1.00000 32 -29.6635 1.00000 33 -29.6554 1.00000 34 -29.6553 1.00000 35 -29.6553 1.00000 36 -29.6526 1.00000 37 -29.6515 1.00000 38 -29.6515 1.00000 39 -29.6480 1.00000 40 -29.6480 1.00000 41 -29.6434 1.00000 42 -29.6408 1.00000 43 -29.6282 1.00000 44 -29.6271 1.00000 45 -29.6156 1.00000 46 -29.6120 1.00000 47 -29.6081 1.00000 48 -29.5942 1.00000 49 -29.5942 1.00000 50 -29.5924 1.00000 51 -29.5924 1.00000 52 -29.5877 1.00000 53 -29.5807 1.00000 54 -29.5807 1.00000 55 -29.5766 1.00000 56 -29.5681 1.00000 57 -29.5681 1.00000 58 -29.5612 1.00000 59 -29.5564 1.00000 60 -29.5538 1.00000 61 -29.5411 1.00000 62 -29.5398 1.00000 63 -14.2375 1.00000 64 -14.1162 1.00000 65 -13.8592 1.00000 66 -13.8431 1.00000 67 -13.6582 1.00000 68 -13.6582 1.00000 69 -13.6038 1.00000 70 -13.4774 1.00000 71 -13.4774 1.00000 72 -13.4167 1.00000 73 -13.3404 1.00000 74 -13.2874 1.00000 75 -13.2453 1.00000 76 -13.2258 1.00000 77 -13.2168 1.00000 78 -13.1643 1.00000 79 -13.1050 1.00000 80 -13.1050 1.00000 81 -13.0970 1.00000 82 -13.0667 1.00000 83 -13.0667 1.00000 84 -13.0125 1.00000 85 -12.9364 1.00000 86 -12.9364 1.00000 87 -12.9252 1.00000 88 -12.9227 1.00000 89 -12.9227 1.00000 90 -12.9009 1.00000 91 -12.9009 1.00000 92 -12.8912 1.00000 93 -12.8754 1.00000 94 -12.8754 1.00000 95 -1.4011 1.00000 96 -1.3493 1.00000 97 -1.3493 1.00000 98 -1.3118 1.00000 99 -1.2075 1.00000 100 -1.2075 1.00000 101 -1.1898 1.00000 102 -1.1898 1.00000 103 -1.1739 1.00000 104 -1.1480 1.00000 105 -1.1480 1.00000 106 -1.1179 1.00000 107 -0.9929 1.00000 108 -0.9929 1.00000 109 -0.9570 1.00000 110 -0.9570 1.00000 111 -0.7812 1.00000 112 -0.7617 1.00000 113 -0.6692 1.00000 114 -0.6692 1.00000 115 -0.6420 1.00000 116 -0.6420 1.00000 117 -0.5845 1.00000 118 -0.5591 1.00000 119 -0.5072 1.00000 120 -0.4915 1.00000 121 -0.4661 1.00000 122 -0.4220 1.00000 123 -0.3237 1.00000 124 -0.2169 1.00000 125 -0.2068 1.00000 126 -0.1658 1.00000 127 -0.0725 1.00000 128 -0.0725 1.00000 129 0.1244 1.00000 130 0.1244 1.00000 131 0.1644 1.00000 132 0.1644 1.00000 133 0.2845 1.00000 134 0.2845 1.00000 135 0.3462 1.00000 136 0.4376 1.00000 137 0.5261 1.00000 138 0.5261 1.00000 139 0.5747 1.00000 140 0.6756 1.00000 141 0.6756 1.00000 142 0.6973 1.00000 143 0.6973 1.00000 144 0.7501 1.00000 145 0.8140 1.00000 146 0.8717 1.00000 147 0.8717 1.00000 148 0.9032 1.00000 149 0.9032 1.00000 150 0.9961 1.00000 151 1.0542 1.00000 152 1.0848 1.00000 153 1.0965 1.00000 154 1.1331 1.00000 155 1.1570 1.00000 156 1.2432 1.00000 157 1.2554 1.00000 158 1.2554 1.00000 159 1.6343 1.00000 160 1.6400 1.00000 161 1.7245 1.00000 162 1.7485 1.00000 163 1.7789 1.00000 164 1.8508 1.00000 165 1.8797 1.00000 166 1.9714 1.00000 167 1.9714 1.00000 168 2.0701 1.00000 169 2.1806 1.00000 170 2.1878 1.00000 171 2.3085 1.00000 172 2.3229 1.00000 173 2.3552 1.00000 174 2.3771 1.00000 175 2.4400 1.00000 176 2.4585 1.00000 177 2.5080 1.00000 178 2.5386 1.00000 179 2.5908 1.00000 180 2.6969 1.00000 181 5.9412 1.03193 182 6.0209 0.95560 183 6.1051 0.71693 184 6.1157 0.67643 185 6.1248 0.64018 186 6.1380 0.58592 187 6.1487 0.54131 188 6.1832 0.39636 189 6.1973 0.33918 190 6.2177 0.26122 191 6.2666 0.10833 192 6.2770 0.08336 193 6.2943 0.04764 194 6.3050 0.02925 195 6.3186 0.00980 196 6.4034 -0.03546 197 6.4163 -0.03487 198 6.4617 -0.02693 199 6.4841 -0.02178 200 6.5380 -0.01096 201 6.5528 -0.00875 202 6.5687 -0.00675 203 6.6015 -0.00375 204 6.6233 -0.00245 205 6.6793 -0.00072 206 6.7334 -0.00018 207 6.8045 -0.00002 208 6.8920 -0.00000 209 7.0006 -0.00000 210 7.1720 -0.00000 211 7.2722 -0.00000 212 7.3124 -0.00000 213 7.4043 -0.00000 214 7.4852 -0.00000 215 7.6098 -0.00000 216 7.6531 -0.00000 217 7.6936 -0.00000 218 7.8911 -0.00000 219 8.1673 -0.00000 220 8.3909 -0.00000 221 8.5940 -0.00000 222 8.7969 -0.00000 223 8.8654 -0.00000 224 8.8598 -0.00000 225 9.0180 -0.00000 226 9.0072 -0.00000 227 9.3560 -0.00000 228 13.9023 0.00000 229 14.4840 0.00000 230 14.9620 0.00000 231 19.6890 0.00000 232 20.1145 0.00000 k-point 22 : 0.3750 0.0000 0.1250 band No. band energies occupation 1 -53.4997 1.00000 2 -53.4928 1.00000 3 -53.4849 1.00000 4 -53.4838 1.00000 5 -53.4812 1.00000 6 -53.4806 1.00000 7 -53.4796 1.00000 8 -53.4741 1.00000 9 -53.4689 1.00000 10 -53.4661 1.00000 11 -53.4653 1.00000 12 -53.4625 1.00000 13 -53.4578 1.00000 14 -53.4539 1.00000 15 -30.0504 1.00000 16 -30.0366 1.00000 17 -29.9950 1.00000 18 -29.9950 1.00000 19 -29.9828 1.00000 20 -29.9828 1.00000 21 -29.9548 1.00000 22 -29.9319 1.00000 23 -29.9020 1.00000 24 -29.9020 1.00000 25 -29.8711 1.00000 26 -29.8711 1.00000 27 -29.8707 1.00000 28 -29.8662 1.00000 29 -29.7976 1.00000 30 -29.7531 1.00000 31 -29.6656 1.00000 32 -29.6656 1.00000 33 -29.6548 1.00000 34 -29.6539 1.00000 35 -29.6539 1.00000 36 -29.6519 1.00000 37 -29.6519 1.00000 38 -29.6510 1.00000 39 -29.6456 1.00000 40 -29.6456 1.00000 41 -29.6437 1.00000 42 -29.6398 1.00000 43 -29.6289 1.00000 44 -29.6274 1.00000 45 -29.6176 1.00000 46 -29.6124 1.00000 47 -29.6121 1.00000 48 -29.5957 1.00000 49 -29.5957 1.00000 50 -29.5928 1.00000 51 -29.5928 1.00000 52 -29.5830 1.00000 53 -29.5830 1.00000 54 -29.5823 1.00000 55 -29.5809 1.00000 56 -29.5647 1.00000 57 -29.5647 1.00000 58 -29.5579 1.00000 59 -29.5565 1.00000 60 -29.5528 1.00000 61 -29.5417 1.00000 62 -29.5399 1.00000 63 -14.2610 1.00000 64 -14.0827 1.00000 65 -13.8877 1.00000 66 -13.8498 1.00000 67 -13.6991 1.00000 68 -13.6991 1.00000 69 -13.6226 1.00000 70 -13.4310 1.00000 71 -13.4310 1.00000 72 -13.3593 1.00000 73 -13.3540 1.00000 74 -13.2754 1.00000 75 -13.2658 1.00000 76 -13.2349 1.00000 77 -13.2168 1.00000 78 -13.1446 1.00000 79 -13.1203 1.00000 80 -13.1203 1.00000 81 -13.1094 1.00000 82 -13.0637 1.00000 83 -13.0637 1.00000 84 -12.9902 1.00000 85 -12.9490 1.00000 86 -12.9490 1.00000 87 -12.9368 1.00000 88 -12.9251 1.00000 89 -12.9251 1.00000 90 -12.8923 1.00000 91 -12.8923 1.00000 92 -12.8870 1.00000 93 -12.8600 1.00000 94 -12.8600 1.00000 95 -1.4346 1.00000 96 -1.3781 1.00000 97 -1.3781 1.00000 98 -1.3416 1.00000 99 -1.2094 1.00000 100 -1.2094 1.00000 101 -1.1828 1.00000 102 -1.1828 1.00000 103 -1.1009 1.00000 104 -1.0952 1.00000 105 -1.0952 1.00000 106 -1.0555 1.00000 107 -1.0008 1.00000 108 -1.0008 1.00000 109 -0.9363 1.00000 110 -0.9363 1.00000 111 -0.7742 1.00000 112 -0.7476 1.00000 113 -0.6689 1.00000 114 -0.6689 1.00000 115 -0.6271 1.00000 116 -0.6271 1.00000 117 -0.5882 1.00000 118 -0.5507 1.00000 119 -0.5130 1.00000 120 -0.4898 1.00000 121 -0.4792 1.00000 122 -0.4172 1.00000 123 -0.3587 1.00000 124 -0.2479 1.00000 125 -0.2189 1.00000 126 -0.1550 1.00000 127 -0.1550 1.00000 128 -0.1375 1.00000 129 0.0869 1.00000 130 0.0869 1.00000 131 0.1408 1.00000 132 0.1408 1.00000 133 0.2316 1.00000 134 0.2650 1.00000 135 0.3590 1.00000 136 0.3590 1.00000 137 0.3737 1.00000 138 0.3737 1.00000 139 0.5496 1.00000 140 0.6416 1.00000 141 0.6416 1.00000 142 0.7204 1.00000 143 0.7204 1.00000 144 0.8056 1.00000 145 0.8994 1.00000 146 0.9225 1.00000 147 0.9225 1.00000 148 0.9408 1.00000 149 0.9408 1.00000 150 0.9890 1.00000 151 1.0725 1.00000 152 1.0832 1.00000 153 1.1012 1.00000 154 1.1394 1.00000 155 1.2680 1.00000 156 1.2846 1.00000 157 1.4264 1.00000 158 1.4264 1.00000 159 1.5921 1.00000 160 1.6062 1.00000 161 1.6424 1.00000 162 1.7900 1.00000 163 1.8102 1.00000 164 1.8388 1.00000 165 1.8722 1.00000 166 1.9152 1.00000 167 1.9152 1.00000 168 2.1361 1.00000 169 2.1876 1.00000 170 2.1890 1.00000 171 2.2719 1.00000 172 2.3022 1.00000 173 2.3679 1.00000 174 2.3748 1.00000 175 2.3807 1.00000 176 2.3909 1.00000 177 2.4029 1.00000 178 2.4833 1.00000 179 2.5033 1.00000 180 2.5484 1.00000 181 2.6164 1.00000 182 2.6492 1.00000 183 2.6958 1.00000 184 2.7910 1.00000 185 5.8282 1.02072 186 6.0230 0.95169 187 6.1088 0.70302 188 6.1349 0.59899 189 6.1425 0.56735 190 6.1462 0.55155 191 6.1705 0.44905 192 6.1834 0.39550 193 6.1958 0.34518 194 6.2274 0.22663 195 6.2579 0.13150 196 6.2939 0.04833 197 6.3277 -0.00100 198 6.3548 -0.02314 199 6.3571 -0.02440 200 6.4493 -0.02964 201 6.4821 -0.02222 202 6.5069 -0.01675 203 6.5167 -0.01478 204 6.5698 -0.00663 205 6.5826 -0.00531 206 6.6380 -0.00181 207 6.6622 -0.00107 208 6.7628 -0.00008 209 6.8017 -0.00003 210 6.8820 -0.00000 211 6.9789 -0.00000 212 7.0664 -0.00000 213 7.1852 -0.00000 214 7.3068 -0.00000 215 7.3816 -0.00000 216 7.4956 -0.00000 217 7.5087 -0.00000 218 7.6140 -0.00000 219 8.0127 -0.00000 220 8.5123 -0.00000 221 8.5769 -0.00000 222 8.6349 -0.00000 223 8.8026 -0.00000 224 8.9440 -0.00000 225 8.9848 -0.00000 226 9.9778 -0.00000 227 13.1417 0.00000 228 13.7429 0.00000 229 14.3187 0.00000 230 14.8411 0.00000 231 19.1785 0.00000 232 20.1186 0.00000 k-point 23 : 0.3333 0.0000 0.1667 band No. band energies occupation 1 -53.4992 1.00000 2 -53.4938 1.00000 3 -53.4853 1.00000 4 -53.4846 1.00000 5 -53.4824 1.00000 6 -53.4801 1.00000 7 -53.4793 1.00000 8 -53.4737 1.00000 9 -53.4675 1.00000 10 -53.4661 1.00000 11 -53.4645 1.00000 12 -53.4622 1.00000 13 -53.4579 1.00000 14 -53.4517 1.00000 15 -30.0497 1.00000 16 -30.0319 1.00000 17 -29.9963 1.00000 18 -29.9963 1.00000 19 -29.9800 1.00000 20 -29.9800 1.00000 21 -29.9636 1.00000 22 -29.9392 1.00000 23 -29.9079 1.00000 24 -29.9079 1.00000 25 -29.8674 1.00000 26 -29.8674 1.00000 27 -29.8670 1.00000 28 -29.8551 1.00000 29 -29.8065 1.00000 30 -29.7485 1.00000 31 -29.6674 1.00000 32 -29.6674 1.00000 33 -29.6535 1.00000 34 -29.6525 1.00000 35 -29.6525 1.00000 36 -29.6524 1.00000 37 -29.6524 1.00000 38 -29.6493 1.00000 39 -29.6438 1.00000 40 -29.6430 1.00000 41 -29.6430 1.00000 42 -29.6388 1.00000 43 -29.6296 1.00000 44 -29.6279 1.00000 45 -29.6199 1.00000 46 -29.6160 1.00000 47 -29.6128 1.00000 48 -29.5975 1.00000 49 -29.5975 1.00000 50 -29.5933 1.00000 51 -29.5933 1.00000 52 -29.5853 1.00000 53 -29.5849 1.00000 54 -29.5849 1.00000 55 -29.5769 1.00000 56 -29.5613 1.00000 57 -29.5613 1.00000 58 -29.5563 1.00000 59 -29.5550 1.00000 60 -29.5518 1.00000 61 -29.5424 1.00000 62 -29.5402 1.00000 63 -14.2806 1.00000 64 -14.0495 1.00000 65 -13.9267 1.00000 66 -13.8571 1.00000 67 -13.7372 1.00000 68 -13.7372 1.00000 69 -13.6284 1.00000 70 -13.3855 1.00000 71 -13.3855 1.00000 72 -13.3674 1.00000 73 -13.3031 1.00000 74 -13.2860 1.00000 75 -13.2643 1.00000 76 -13.2479 1.00000 77 -13.2166 1.00000 78 -13.1367 1.00000 79 -13.1367 1.00000 80 -13.1251 1.00000 81 -13.1160 1.00000 82 -13.0629 1.00000 83 -13.0629 1.00000 84 -12.9697 1.00000 85 -12.9605 1.00000 86 -12.9605 1.00000 87 -12.9493 1.00000 88 -12.9263 1.00000 89 -12.9263 1.00000 90 -12.8850 1.00000 91 -12.8831 1.00000 92 -12.8831 1.00000 93 -12.8456 1.00000 94 -12.8456 1.00000 95 -1.4565 1.00000 96 -1.3955 1.00000 97 -1.3955 1.00000 98 -1.3624 1.00000 99 -1.2113 1.00000 100 -1.2113 1.00000 101 -1.1741 1.00000 102 -1.1741 1.00000 103 -1.0568 1.00000 104 -1.0568 1.00000 105 -1.0249 1.00000 106 -1.0088 1.00000 107 -1.0088 1.00000 108 -0.9901 1.00000 109 -0.8978 1.00000 110 -0.8978 1.00000 111 -0.7626 1.00000 112 -0.7312 1.00000 113 -0.6671 1.00000 114 -0.6671 1.00000 115 -0.6093 1.00000 116 -0.6093 1.00000 117 -0.5909 1.00000 118 -0.5418 1.00000 119 -0.5195 1.00000 120 -0.4919 1.00000 121 -0.4889 1.00000 122 -0.4186 1.00000 123 -0.3867 1.00000 124 -0.2988 1.00000 125 -0.2342 1.00000 126 -0.2329 1.00000 127 -0.2329 1.00000 128 -0.1275 1.00000 129 0.0440 1.00000 130 0.0440 1.00000 131 0.0843 1.00000 132 0.0843 1.00000 133 0.0997 1.00000 134 0.1341 1.00000 135 0.2248 1.00000 136 0.2248 1.00000 137 0.4611 1.00000 138 0.4611 1.00000 139 0.5458 1.00000 140 0.5983 1.00000 141 0.5983 1.00000 142 0.7537 1.00000 143 0.7537 1.00000 144 0.8616 1.00000 145 0.9653 1.00000 146 0.9820 1.00000 147 0.9820 1.00000 148 0.9860 1.00000 149 0.9893 1.00000 150 0.9893 1.00000 151 1.0816 1.00000 152 1.0905 1.00000 153 1.1066 1.00000 154 1.1239 1.00000 155 1.2940 1.00000 156 1.4235 1.00000 157 1.5481 1.00000 158 1.5644 1.00000 159 1.5661 1.00000 160 1.5884 1.00000 161 1.5886 1.00000 162 1.8292 1.00000 163 1.8406 1.00000 164 1.8422 1.00000 165 1.8535 1.00000 166 1.8648 1.00000 167 1.8648 1.00000 168 2.1473 1.00000 169 2.1612 1.00000 170 2.1786 1.00000 171 2.3117 1.00000 172 2.3341 1.00000 173 2.3553 1.00000 174 2.3837 1.00000 175 2.4078 1.00000 176 2.4375 1.00000 177 2.4901 1.00000 178 2.5648 1.00000 179 5.7681 1.00931 180 5.8736 1.03085 181 6.1038 0.72207 182 6.1259 0.63567 183 6.1395 0.57962 184 6.1632 0.48000 185 6.1694 0.45399 186 6.1752 0.42939 187 6.1844 0.39105 188 6.2062 0.30410 189 6.2738 0.09076 190 6.3230 0.00438 191 6.3439 -0.01584 192 6.3509 -0.02075 193 6.4042 -0.03546 194 6.4512 -0.02923 195 6.4804 -0.02262 196 6.4903 -0.02036 197 6.5232 -0.01354 198 6.5419 -0.01035 199 6.5691 -0.00671 200 6.5920 -0.00448 201 6.6283 -0.00221 202 6.6832 -0.00065 203 6.7332 -0.00019 204 6.7395 -0.00016 205 6.8779 -0.00000 206 6.9769 -0.00000 207 7.0023 -0.00000 208 7.2134 -0.00000 209 7.2607 -0.00000 210 7.3145 -0.00000 211 7.3896 -0.00000 212 7.4165 -0.00000 213 7.4933 -0.00000 214 7.5961 -0.00000 215 7.7070 -0.00000 216 7.7878 -0.00000 217 7.9086 -0.00000 218 8.3546 -0.00000 219 8.4301 -0.00000 220 8.4247 -0.00000 221 8.5694 -0.00000 222 8.5501 -0.00000 223 8.6066 -0.00000 224 8.6595 -0.00000 225 8.6550 -0.00000 226 8.7370 -0.00000 227 8.8846 -0.00000 228 12.7047 0.00000 229 13.4734 0.00000 230 14.9610 0.00000 231 19.2085 0.00000 232 20.3851 0.00000 k-point 24 : 0.2917 0.0000 0.2083 band No. band energies occupation 1 -53.4993 1.00000 2 -53.4932 1.00000 3 -53.4859 1.00000 4 -53.4843 1.00000 5 -53.4828 1.00000 6 -53.4812 1.00000 7 -53.4782 1.00000 8 -53.4759 1.00000 9 -53.4670 1.00000 10 -53.4661 1.00000 11 -53.4646 1.00000 12 -53.4620 1.00000 13 -53.4595 1.00000 14 -53.4531 1.00000 15 -30.0480 1.00000 16 -30.0268 1.00000 17 -29.9974 1.00000 18 -29.9974 1.00000 19 -29.9770 1.00000 20 -29.9770 1.00000 21 -29.9717 1.00000 22 -29.9477 1.00000 23 -29.9137 1.00000 24 -29.9137 1.00000 25 -29.8642 1.00000 26 -29.8642 1.00000 27 -29.8638 1.00000 28 -29.8430 1.00000 29 -29.8155 1.00000 30 -29.7450 1.00000 31 -29.6688 1.00000 32 -29.6688 1.00000 33 -29.6534 1.00000 34 -29.6534 1.00000 35 -29.6515 1.00000 36 -29.6506 1.00000 37 -29.6506 1.00000 38 -29.6476 1.00000 39 -29.6436 1.00000 40 -29.6404 1.00000 41 -29.6404 1.00000 42 -29.6378 1.00000 43 -29.6304 1.00000 44 -29.6286 1.00000 45 -29.6224 1.00000 46 -29.6192 1.00000 47 -29.6137 1.00000 48 -29.5998 1.00000 49 -29.5998 1.00000 50 -29.5939 1.00000 51 -29.5939 1.00000 52 -29.5899 1.00000 53 -29.5864 1.00000 54 -29.5864 1.00000 55 -29.5717 1.00000 56 -29.5582 1.00000 57 -29.5582 1.00000 58 -29.5558 1.00000 59 -29.5524 1.00000 60 -29.5507 1.00000 61 -29.5432 1.00000 62 -29.5406 1.00000 63 -14.2957 1.00000 64 -14.0176 1.00000 65 -13.9720 1.00000 66 -13.8645 1.00000 67 -13.7719 1.00000 68 -13.7719 1.00000 69 -13.6247 1.00000 70 -13.3809 1.00000 71 -13.3416 1.00000 72 -13.3416 1.00000 73 -13.3055 1.00000 74 -13.2639 1.00000 75 -13.2544 1.00000 76 -13.2512 1.00000 77 -13.2137 1.00000 78 -13.1532 1.00000 79 -13.1532 1.00000 80 -13.1174 1.00000 81 -13.1058 1.00000 82 -13.0639 1.00000 83 -13.0639 1.00000 84 -12.9707 1.00000 85 -12.9707 1.00000 86 -12.9623 1.00000 87 -12.9518 1.00000 88 -12.9266 1.00000 89 -12.9266 1.00000 90 -12.8852 1.00000 91 -12.8734 1.00000 92 -12.8734 1.00000 93 -12.8329 1.00000 94 -12.8329 1.00000 95 -1.4659 1.00000 96 -1.4006 1.00000 97 -1.4006 1.00000 98 -1.3735 1.00000 99 -1.2132 1.00000 100 -1.2132 1.00000 101 -1.1638 1.00000 102 -1.1638 1.00000 103 -1.0369 1.00000 104 -1.0369 1.00000 105 -1.0170 1.00000 106 -1.0170 1.00000 107 -0.9477 1.00000 108 -0.9230 1.00000 109 -0.8397 1.00000 110 -0.8397 1.00000 111 -0.7482 1.00000 112 -0.7133 1.00000 113 -0.6652 1.00000 114 -0.6652 1.00000 115 -0.5924 1.00000 116 -0.5893 1.00000 117 -0.5893 1.00000 118 -0.5328 1.00000 119 -0.5264 1.00000 120 -0.5048 1.00000 121 -0.4887 1.00000 122 -0.4332 1.00000 123 -0.4009 1.00000 124 -0.3695 1.00000 125 -0.3057 1.00000 126 -0.3057 1.00000 127 -0.2524 1.00000 128 -0.1640 1.00000 129 -0.0372 1.00000 130 -0.0372 1.00000 131 -0.0281 1.00000 132 -0.0009 1.00000 133 -0.0009 1.00000 134 0.0575 1.00000 135 0.1633 1.00000 136 0.1633 1.00000 137 0.5464 1.00000 138 0.5464 1.00000 139 0.5475 1.00000 140 0.5475 1.00000 141 0.5654 1.00000 142 0.7952 1.00000 143 0.7952 1.00000 144 0.9171 1.00000 145 0.9871 1.00000 146 1.0138 1.00000 147 1.0250 1.00000 148 1.0250 1.00000 149 1.0652 1.00000 150 1.0652 1.00000 151 1.0800 1.00000 152 1.1073 1.00000 153 1.1110 1.00000 154 1.1127 1.00000 155 1.3212 1.00000 156 1.4969 1.00000 157 1.5029 1.00000 158 1.5156 1.00000 159 1.5478 1.00000 160 1.7379 1.00000 161 1.7380 1.00000 162 1.8122 1.00000 163 1.8166 1.00000 164 1.8213 1.00000 165 1.8213 1.00000 166 1.8708 1.00000 167 1.8979 1.00000 168 2.0604 1.00000 169 2.0605 1.00000 170 2.1933 1.00000 171 2.2668 1.00000 172 2.2732 1.00000 173 2.2976 1.00000 174 2.3177 1.00000 175 2.3436 1.00000 176 2.4050 1.00000 177 2.4630 1.00000 178 2.4703 1.00000 179 2.4922 1.00000 180 2.5076 1.00000 181 2.5663 1.00000 182 2.5928 1.00000 183 2.6792 1.00000 184 2.7556 1.00000 185 5.7753 1.01040 186 5.8170 1.01823 187 6.0512 0.88929 188 6.0871 0.78164 189 6.1667 0.46506 190 6.1748 0.43098 191 6.1940 0.35208 192 6.2061 0.30454 193 6.2156 0.26866 194 6.2242 0.23782 195 6.2408 0.18232 196 6.2964 0.04373 197 6.3838 -0.03378 198 6.4026 -0.03546 199 6.4253 -0.03388 200 6.4778 -0.02322 201 6.5328 -0.01184 202 6.5444 -0.00997 203 6.5650 -0.00719 204 6.5758 -0.00598 205 6.5858 -0.00501 206 6.6194 -0.00265 207 6.6717 -0.00086 208 6.7649 -0.00008 209 6.8044 -0.00002 210 6.9784 -0.00000 211 7.0529 -0.00000 212 7.1615 -0.00000 213 7.2811 -0.00000 214 7.3028 -0.00000 215 7.3662 -0.00000 216 7.4753 -0.00000 217 7.5341 -0.00000 218 7.6954 -0.00000 219 7.7853 -0.00000 220 7.9828 -0.00000 221 8.2634 -0.00000 222 8.6601 -0.00000 223 8.7310 -0.00000 224 8.8971 -0.00000 225 8.9051 -0.00000 226 9.1558 -0.00000 227 10.0526 -0.00000 228 13.4985 0.00000 229 14.3638 0.00000 230 14.6262 0.00000 231 19.3654 0.00000 232 19.9412 0.00000 k-point 25 : 0.2500 0.0000 0.2500 band No. band energies occupation 1 -53.4993 1.00000 2 -53.4908 1.00000 3 -53.4861 1.00000 4 -53.4848 1.00000 5 -53.4839 1.00000 6 -53.4813 1.00000 7 -53.4763 1.00000 8 -53.4736 1.00000 9 -53.4646 1.00000 10 -53.4636 1.00000 11 -53.4619 1.00000 12 -53.4596 1.00000 13 -53.4575 1.00000 14 -30.0455 1.00000 15 -30.0216 1.00000 16 -29.9982 1.00000 17 -29.9982 1.00000 18 -29.9790 1.00000 19 -29.9738 1.00000 20 -29.9738 1.00000 21 -29.9569 1.00000 22 -29.9195 1.00000 23 -29.9195 1.00000 24 -29.8616 1.00000 25 -29.8616 1.00000 26 -29.8612 1.00000 27 -29.8304 1.00000 28 -29.8242 1.00000 29 -29.7429 1.00000 30 -29.6699 1.00000 31 -29.6699 1.00000 32 -29.6548 1.00000 33 -29.6548 1.00000 34 -29.6490 1.00000 35 -29.6484 1.00000 36 -29.6484 1.00000 37 -29.6459 1.00000 38 -29.6433 1.00000 39 -29.6378 1.00000 40 -29.6378 1.00000 41 -29.6368 1.00000 42 -29.6311 1.00000 43 -29.6296 1.00000 44 -29.6251 1.00000 45 -29.6218 1.00000 46 -29.6148 1.00000 47 -29.6024 1.00000 48 -29.6024 1.00000 49 -29.5945 1.00000 50 -29.5943 1.00000 51 -29.5943 1.00000 52 -29.5877 1.00000 53 -29.5877 1.00000 54 -29.5668 1.00000 55 -29.5553 1.00000 56 -29.5553 1.00000 57 -29.5551 1.00000 58 -29.5502 1.00000 59 -29.5497 1.00000 60 -29.5439 1.00000 61 -29.5412 1.00000 62 -14.3060 1.00000 63 -14.0196 1.00000 64 -13.9877 1.00000 65 -13.8715 1.00000 66 -13.8029 1.00000 67 -13.8029 1.00000 68 -13.6149 1.00000 69 -13.3947 1.00000 70 -13.3233 1.00000 71 -13.3000 1.00000 72 -13.3000 1.00000 73 -13.2813 1.00000 74 -13.2456 1.00000 75 -13.2250 1.00000 76 -13.1882 1.00000 77 -13.1692 1.00000 78 -13.1692 1.00000 79 -13.1147 1.00000 80 -13.0867 1.00000 81 -13.0667 1.00000 82 -13.0667 1.00000 83 -12.9796 1.00000 84 -12.9796 1.00000 85 -12.9758 1.00000 86 -12.9372 1.00000 87 -12.9264 1.00000 88 -12.9264 1.00000 89 -12.8876 1.00000 90 -12.8636 1.00000 91 -12.8636 1.00000 92 -12.8223 1.00000 93 -12.8223 1.00000 94 -1.4622 1.00000 95 -1.3930 1.00000 96 -1.3930 1.00000 97 -1.3744 1.00000 98 -1.2149 1.00000 99 -1.2149 1.00000 100 -1.1520 1.00000 101 -1.1520 1.00000 102 -1.0288 1.00000 103 -1.0288 1.00000 104 -1.0252 1.00000 105 -1.0252 1.00000 106 -0.8714 1.00000 107 -0.8559 1.00000 108 -0.7711 1.00000 109 -0.7711 1.00000 110 -0.7360 1.00000 111 -0.6943 1.00000 112 -0.6657 1.00000 113 -0.6657 1.00000 114 -0.5928 1.00000 115 -0.5677 1.00000 116 -0.5677 1.00000 117 -0.5336 1.00000 118 -0.5239 1.00000 119 -0.5214 1.00000 120 -0.4889 1.00000 121 -0.4555 1.00000 122 -0.4496 1.00000 123 -0.4070 1.00000 124 -0.3739 1.00000 125 -0.3739 1.00000 126 -0.2779 1.00000 127 -0.2732 1.00000 128 -0.1788 1.00000 129 -0.1788 1.00000 130 -0.0808 1.00000 131 -0.0455 1.00000 132 -0.0455 1.00000 133 -0.0017 1.00000 134 0.1370 1.00000 135 0.1370 1.00000 136 0.4912 1.00000 137 0.4912 1.00000 138 0.6084 1.00000 139 0.6296 1.00000 140 0.6296 1.00000 141 0.8428 1.00000 142 0.8428 1.00000 143 0.9712 1.00000 144 0.9924 1.00000 145 1.0491 1.00000 146 1.0676 1.00000 147 1.0676 1.00000 148 1.0778 1.00000 149 1.1011 1.00000 150 1.1193 1.00000 151 1.1222 1.00000 152 1.1456 1.00000 153 1.1456 1.00000 154 1.3497 1.00000 155 1.4359 1.00000 156 1.4575 1.00000 157 1.4620 1.00000 158 1.6564 1.00000 159 1.7615 1.00000 160 1.7844 1.00000 161 1.7844 1.00000 162 1.7944 1.00000 163 1.8684 1.00000 164 1.8684 1.00000 165 1.9012 1.00000 166 1.9538 1.00000 167 1.9555 1.00000 168 1.9555 1.00000 169 2.1949 1.00000 170 2.2012 1.00000 171 2.2712 1.00000 172 2.2917 1.00000 173 2.2945 1.00000 174 2.3242 1.00000 175 2.3968 1.00000 176 2.4748 1.00000 177 2.4752 1.00000 178 2.4844 1.00000 179 2.4866 1.00000 180 2.5086 1.00000 181 2.5110 1.00000 182 2.5782 1.00000 183 2.7142 1.00000 184 2.7871 1.00000 185 2.8580 1.00000 186 2.9337 1.00000 187 5.6134 1.00040 188 5.6984 1.00270 189 5.9564 1.02617 190 6.0615 0.86167 191 6.1825 0.39912 192 6.1896 0.37018 193 6.1990 0.33222 194 6.2314 0.21302 195 6.2425 0.17673 196 6.2471 0.16266 197 6.2559 0.13713 198 6.2852 0.06549 199 6.3902 -0.03472 200 6.4241 -0.03403 201 6.4516 -0.02915 202 6.4629 -0.02665 203 6.5282 -0.01264 204 6.5518 -0.00889 205 6.5760 -0.00596 206 6.5920 -0.00448 207 6.6020 -0.00372 208 6.6318 -0.00206 209 6.6684 -0.00092 210 6.6905 -0.00055 211 6.7174 -0.00028 212 6.7894 -0.00004 213 6.8981 -0.00000 214 6.9531 -0.00000 215 7.1216 -0.00000 216 7.1761 -0.00000 217 7.2304 -0.00000 218 7.3645 -0.00000 219 7.4331 -0.00000 220 7.5442 -0.00000 221 7.8263 -0.00000 222 8.1957 -0.00000 223 8.2696 -0.00000 224 8.5066 -0.00000 225 8.9066 -0.00000 226 8.9363 -0.00000 227 13.1988 0.00000 228 14.2068 0.00000 229 14.3791 0.00000 230 19.2678 0.00000 231 19.6841 0.00000 232 19.8434 0.00000 k-point 26 : 0.2083 0.0000 0.2917 band No. band energies occupation 1 -53.4993 1.00000 2 -53.4902 1.00000 3 -53.4869 1.00000 4 -53.4857 1.00000 5 -53.4825 1.00000 6 -53.4789 1.00000 7 -53.4763 1.00000 8 -53.4737 1.00000 9 -53.4675 1.00000 10 -53.4633 1.00000 11 -53.4617 1.00000 12 -53.4608 1.00000 13 -53.4567 1.00000 14 -30.0419 1.00000 15 -30.0163 1.00000 16 -29.9989 1.00000 17 -29.9989 1.00000 18 -29.9854 1.00000 19 -29.9704 1.00000 20 -29.9704 1.00000 21 -29.9664 1.00000 22 -29.9252 1.00000 23 -29.9252 1.00000 24 -29.8595 1.00000 25 -29.8595 1.00000 26 -29.8591 1.00000 27 -29.8324 1.00000 28 -29.8179 1.00000 29 -29.7422 1.00000 30 -29.6704 1.00000 31 -29.6704 1.00000 32 -29.6564 1.00000 33 -29.6564 1.00000 34 -29.6458 1.00000 35 -29.6458 1.00000 36 -29.6458 1.00000 37 -29.6443 1.00000 38 -29.6428 1.00000 39 -29.6359 1.00000 40 -29.6355 1.00000 41 -29.6355 1.00000 42 -29.6317 1.00000 43 -29.6307 1.00000 44 -29.6278 1.00000 45 -29.6239 1.00000 46 -29.6161 1.00000 47 -29.6054 1.00000 48 -29.6054 1.00000 49 -29.5993 1.00000 50 -29.5945 1.00000 51 -29.5945 1.00000 52 -29.5888 1.00000 53 -29.5888 1.00000 54 -29.5623 1.00000 55 -29.5542 1.00000 56 -29.5527 1.00000 57 -29.5527 1.00000 58 -29.5488 1.00000 59 -29.5485 1.00000 60 -29.5446 1.00000 61 -29.5420 1.00000 62 -14.3111 1.00000 63 -14.0669 1.00000 64 -13.9606 1.00000 65 -13.8777 1.00000 66 -13.8297 1.00000 67 -13.8297 1.00000 68 -13.6012 1.00000 69 -13.4096 1.00000 70 -13.3387 1.00000 71 -13.2987 1.00000 72 -13.2613 1.00000 73 -13.2613 1.00000 74 -13.2381 1.00000 75 -13.2221 1.00000 76 -13.1839 1.00000 77 -13.1839 1.00000 78 -13.1433 1.00000 79 -13.1091 1.00000 80 -13.0711 1.00000 81 -13.0711 1.00000 82 -13.0681 1.00000 83 -12.9896 1.00000 84 -12.9871 1.00000 85 -12.9871 1.00000 86 -12.9264 1.00000 87 -12.9259 1.00000 88 -12.9259 1.00000 89 -12.8921 1.00000 90 -12.8539 1.00000 91 -12.8539 1.00000 92 -12.8142 1.00000 93 -12.8142 1.00000 94 -1.4450 1.00000 95 -1.3721 1.00000 96 -1.3721 1.00000 97 -1.3650 1.00000 98 -1.2165 1.00000 99 -1.2165 1.00000 100 -1.1390 1.00000 101 -1.1390 1.00000 102 -1.0334 1.00000 103 -1.0334 1.00000 104 -1.0264 1.00000 105 -1.0264 1.00000 106 -0.7981 1.00000 107 -0.7907 1.00000 108 -0.7406 1.00000 109 -0.7006 1.00000 110 -0.7006 1.00000 111 -0.6747 1.00000 112 -0.6744 1.00000 113 -0.6744 1.00000 114 -0.5921 1.00000 115 -0.5581 1.00000 116 -0.5453 1.00000 117 -0.5453 1.00000 118 -0.5409 1.00000 119 -0.5166 1.00000 120 -0.5155 1.00000 121 -0.4896 1.00000 122 -0.4777 1.00000 123 -0.4389 1.00000 124 -0.4389 1.00000 125 -0.4129 1.00000 126 -0.3944 1.00000 127 -0.3057 1.00000 128 -0.3057 1.00000 129 -0.2964 1.00000 130 -0.1109 1.00000 131 -0.0880 1.00000 132 -0.0880 1.00000 133 -0.0505 1.00000 134 0.1221 1.00000 135 0.1221 1.00000 136 0.4318 1.00000 137 0.4318 1.00000 138 0.6719 1.00000 139 0.7115 1.00000 140 0.7115 1.00000 141 0.8946 1.00000 142 0.8946 1.00000 143 1.0015 1.00000 144 1.0225 1.00000 145 1.0750 1.00000 146 1.0758 1.00000 147 1.0948 1.00000 148 1.1072 1.00000 149 1.1072 1.00000 150 1.1262 1.00000 151 1.1346 1.00000 152 1.2274 1.00000 153 1.2274 1.00000 154 1.3797 1.00000 155 1.3840 1.00000 156 1.4069 1.00000 157 1.4131 1.00000 158 1.6885 1.00000 159 1.7408 1.00000 160 1.7525 1.00000 161 1.7525 1.00000 162 1.7796 1.00000 163 1.8230 1.00000 164 1.8230 1.00000 165 1.9320 1.00000 166 1.9983 1.00000 167 1.9991 1.00000 168 2.0042 1.00000 169 2.1432 1.00000 170 2.1879 1.00000 171 2.2721 1.00000 172 2.2876 1.00000 173 2.2917 1.00000 174 2.3125 1.00000 175 2.3773 1.00000 176 2.4414 1.00000 177 2.4716 1.00000 178 2.4866 1.00000 179 2.4874 1.00000 180 2.5379 1.00000 181 2.5859 1.00000 182 2.7513 1.00000 183 2.8565 1.00000 184 2.9649 1.00000 185 5.5485 1.00007 186 5.6057 1.00033 187 5.8856 1.03299 188 6.0345 0.92867 189 6.2070 0.30125 190 6.2120 0.28230 191 6.2388 0.18842 192 6.2627 0.11845 193 6.2919 0.05207 194 6.2976 0.04160 195 6.3084 0.02389 196 6.3347 -0.00805 197 6.4377 -0.03192 198 6.4683 -0.02540 199 6.4904 -0.02033 200 6.5162 -0.01486 201 6.5670 -0.00695 202 6.5770 -0.00585 203 6.6019 -0.00373 204 6.6057 -0.00347 205 6.6351 -0.00192 206 6.6709 -0.00087 207 6.6859 -0.00061 208 6.7777 -0.00005 209 6.8244 -0.00001 210 6.8425 -0.00001 211 6.9506 -0.00000 212 6.9872 -0.00000 213 7.0513 -0.00000 214 7.1610 -0.00000 215 7.2610 -0.00000 216 7.3322 -0.00000 217 7.4153 -0.00000 218 7.4607 -0.00000 219 7.5470 -0.00000 220 7.7115 -0.00000 221 7.7834 -0.00000 222 8.0816 -0.00000 223 8.2595 -0.00000 224 8.6849 -0.00000 225 8.7922 -0.00000 226 9.2177 -0.00000 227 9.4553 -0.00000 228 12.1583 0.00000 229 13.7036 0.00000 230 18.5583 0.00000 231 19.6012 0.00000 232 20.0499 0.00000 k-point 27 : 0.1667 0.0000 0.3333 band No. band energies occupation 1 -53.4989 1.00000 2 -53.4893 1.00000 3 -53.4877 1.00000 4 -53.4870 1.00000 5 -53.4854 1.00000 6 -53.4803 1.00000 7 -53.4753 1.00000 8 -53.4708 1.00000 9 -53.4675 1.00000 10 -53.4654 1.00000 11 -53.4623 1.00000 12 -53.4616 1.00000 13 -53.4594 1.00000 14 -53.4560 1.00000 15 -30.0375 1.00000 16 -30.0113 1.00000 17 -29.9995 1.00000 18 -29.9995 1.00000 19 -29.9907 1.00000 20 -29.9759 1.00000 21 -29.9668 1.00000 22 -29.9668 1.00000 23 -29.9307 1.00000 24 -29.9307 1.00000 25 -29.8579 1.00000 26 -29.8579 1.00000 27 -29.8576 1.00000 28 -29.8399 1.00000 29 -29.8056 1.00000 30 -29.7432 1.00000 31 -29.6705 1.00000 32 -29.6705 1.00000 33 -29.6583 1.00000 34 -29.6583 1.00000 35 -29.6428 1.00000 36 -29.6428 1.00000 37 -29.6428 1.00000 38 -29.6422 1.00000 39 -29.6421 1.00000 40 -29.6351 1.00000 41 -29.6335 1.00000 42 -29.6335 1.00000 43 -29.6323 1.00000 44 -29.6320 1.00000 45 -29.6303 1.00000 46 -29.6254 1.00000 47 -29.6174 1.00000 48 -29.6087 1.00000 49 -29.6087 1.00000 50 -29.6040 1.00000 51 -29.5945 1.00000 52 -29.5945 1.00000 53 -29.5898 1.00000 54 -29.5898 1.00000 55 -29.5583 1.00000 56 -29.5531 1.00000 57 -29.5505 1.00000 58 -29.5505 1.00000 59 -29.5480 1.00000 60 -29.5472 1.00000 61 -29.5452 1.00000 62 -29.5429 1.00000 63 -14.3109 1.00000 64 -14.1121 1.00000 65 -13.9373 1.00000 66 -13.8830 1.00000 67 -13.8521 1.00000 68 -13.8521 1.00000 69 -13.5848 1.00000 70 -13.4261 1.00000 71 -13.3505 1.00000 72 -13.3151 1.00000 73 -13.2320 1.00000 74 -13.2260 1.00000 75 -13.2260 1.00000 76 -13.2215 1.00000 77 -13.1967 1.00000 78 -13.1967 1.00000 79 -13.1013 1.00000 80 -13.1007 1.00000 81 -13.0772 1.00000 82 -13.0772 1.00000 83 -13.0501 1.00000 84 -13.0034 1.00000 85 -12.9934 1.00000 86 -12.9934 1.00000 87 -12.9253 1.00000 88 -12.9253 1.00000 89 -12.9197 1.00000 90 -12.8985 1.00000 91 -12.8444 1.00000 92 -12.8444 1.00000 93 -12.8088 1.00000 94 -12.8088 1.00000 95 -1.4141 1.00000 96 -1.3451 1.00000 97 -1.3378 1.00000 98 -1.3378 1.00000 99 -1.2178 1.00000 100 -1.2178 1.00000 101 -1.1253 1.00000 102 -1.1253 1.00000 103 -1.0417 1.00000 104 -1.0417 1.00000 105 -1.0265 1.00000 106 -1.0265 1.00000 107 -0.7835 1.00000 108 -0.7298 1.00000 109 -0.7296 1.00000 110 -0.7048 1.00000 111 -0.7048 1.00000 112 -0.6547 1.00000 113 -0.6475 1.00000 114 -0.6342 1.00000 115 -0.6342 1.00000 116 -0.5904 1.00000 117 -0.5482 1.00000 118 -0.5419 1.00000 119 -0.5232 1.00000 120 -0.5232 1.00000 121 -0.5080 1.00000 122 -0.4988 1.00000 123 -0.4988 1.00000 124 -0.4986 1.00000 125 -0.4905 1.00000 126 -0.4521 1.00000 127 -0.4202 1.00000 128 -0.3999 1.00000 129 -0.3999 1.00000 130 -0.3219 1.00000 131 -0.1402 1.00000 132 -0.1270 1.00000 133 -0.1270 1.00000 134 -0.0945 1.00000 135 0.1152 1.00000 136 0.1152 1.00000 137 0.3718 1.00000 138 0.3718 1.00000 139 0.7513 1.00000 140 0.7933 1.00000 141 0.7933 1.00000 142 0.9481 1.00000 143 0.9481 1.00000 144 1.0139 1.00000 145 1.0687 1.00000 146 1.0714 1.00000 147 1.0923 1.00000 148 1.0975 1.00000 149 1.1330 1.00000 150 1.1410 1.00000 151 1.1410 1.00000 152 1.1442 1.00000 153 1.3078 1.00000 154 1.3078 1.00000 155 1.3419 1.00000 156 1.3534 1.00000 157 1.3709 1.00000 158 1.4112 1.00000 159 1.6006 1.00000 160 1.6984 1.00000 161 1.6984 1.00000 162 1.7232 1.00000 163 1.7232 1.00000 164 1.7298 1.00000 165 1.8377 1.00000 166 1.9632 1.00000 167 2.0412 1.00000 168 2.0968 1.00000 169 2.0971 1.00000 170 2.0991 1.00000 171 2.1754 1.00000 172 2.2654 1.00000 173 2.2723 1.00000 174 2.2902 1.00000 175 2.3044 1.00000 176 2.3265 1.00000 177 2.3810 1.00000 178 2.4172 1.00000 179 2.4970 1.00000 180 2.5039 1.00000 181 2.5913 1.00000 182 2.7862 1.00000 183 5.5494 1.00007 184 5.6250 1.00053 185 6.0078 0.97713 186 6.0714 0.83238 187 6.1734 0.43698 188 6.2376 0.19242 189 6.2494 0.15566 190 6.2918 0.05236 191 6.3397 -0.01247 192 6.3604 -0.02609 193 6.3814 -0.03330 194 6.4462 -0.03028 195 6.4626 -0.02672 196 6.4748 -0.02391 197 6.4991 -0.01840 198 6.5360 -0.01130 199 6.5518 -0.00889 200 6.5663 -0.00703 201 6.5968 -0.00410 202 6.6169 -0.00278 203 6.6596 -0.00113 204 6.6804 -0.00070 205 6.7243 -0.00023 206 6.7354 -0.00018 207 6.8072 -0.00002 208 6.9373 -0.00000 209 7.0602 -0.00000 210 7.1536 -0.00000 211 7.2805 -0.00000 212 7.3633 -0.00000 213 7.3966 -0.00000 214 7.4183 -0.00000 215 7.5805 -0.00000 216 7.8442 -0.00000 217 7.8518 -0.00000 218 7.8920 -0.00000 219 8.1072 -0.00000 220 8.2829 -0.00000 221 8.3928 -0.00000 222 8.5850 -0.00000 223 8.6499 -0.00000 224 8.6330 -0.00000 225 8.7983 -0.00000 226 9.2904 -0.00000 227 9.3516 -0.00000 228 11.4419 -0.00000 229 12.6519 0.00000 230 13.6058 0.00000 231 18.6235 0.00000 232 19.6323 0.00000 k-point 28 : 0.1250 0.0000 0.3750 band No. band energies occupation 1 -53.4974 1.00000 2 -53.4900 1.00000 3 -53.4884 1.00000 4 -53.4871 1.00000 5 -53.4841 1.00000 6 -53.4805 1.00000 7 -53.4729 1.00000 8 -53.4715 1.00000 9 -53.4665 1.00000 10 -53.4619 1.00000 11 -53.4612 1.00000 12 -53.4604 1.00000 13 -53.4568 1.00000 14 -30.0322 1.00000 15 -30.0069 1.00000 16 -29.9998 1.00000 17 -29.9998 1.00000 18 -29.9948 1.00000 19 -29.9853 1.00000 20 -29.9631 1.00000 21 -29.9631 1.00000 22 -29.9360 1.00000 23 -29.9360 1.00000 24 -29.8568 1.00000 25 -29.8568 1.00000 26 -29.8566 1.00000 27 -29.8462 1.00000 28 -29.7939 1.00000 29 -29.7458 1.00000 30 -29.6701 1.00000 31 -29.6701 1.00000 32 -29.6604 1.00000 33 -29.6604 1.00000 34 -29.6414 1.00000 35 -29.6412 1.00000 36 -29.6396 1.00000 37 -29.6396 1.00000 38 -29.6382 1.00000 39 -29.6344 1.00000 40 -29.6333 1.00000 41 -29.6328 1.00000 42 -29.6325 1.00000 43 -29.6317 1.00000 44 -29.6317 1.00000 45 -29.6264 1.00000 46 -29.6186 1.00000 47 -29.6122 1.00000 48 -29.6122 1.00000 49 -29.6089 1.00000 50 -29.5943 1.00000 51 -29.5943 1.00000 52 -29.5906 1.00000 53 -29.5906 1.00000 54 -29.5548 1.00000 55 -29.5519 1.00000 56 -29.5488 1.00000 57 -29.5488 1.00000 58 -29.5474 1.00000 59 -29.5465 1.00000 60 -29.5458 1.00000 61 -29.5440 1.00000 62 -14.3049 1.00000 63 -14.1541 1.00000 64 -13.9184 1.00000 65 -13.8873 1.00000 66 -13.8698 1.00000 67 -13.8698 1.00000 68 -13.5665 1.00000 69 -13.4444 1.00000 70 -13.3582 1.00000 71 -13.3296 1.00000 72 -13.2272 1.00000 73 -13.2212 1.00000 74 -13.2071 1.00000 75 -13.2071 1.00000 76 -13.1945 1.00000 77 -13.1945 1.00000 78 -13.0919 1.00000 79 -13.0852 1.00000 80 -13.0852 1.00000 81 -13.0635 1.00000 82 -13.0335 1.00000 83 -13.0172 1.00000 84 -12.9983 1.00000 85 -12.9983 1.00000 86 -12.9246 1.00000 87 -12.9246 1.00000 88 -12.9172 1.00000 89 -12.9062 1.00000 90 -12.8353 1.00000 91 -12.8353 1.00000 92 -12.8062 1.00000 93 -12.8062 1.00000 94 -1.3701 1.00000 95 -1.3156 1.00000 96 -1.2903 1.00000 97 -1.2903 1.00000 98 -1.2189 1.00000 99 -1.2189 1.00000 100 -1.1113 1.00000 101 -1.1113 1.00000 102 -1.0501 1.00000 103 -1.0501 1.00000 104 -1.0277 1.00000 105 -1.0277 1.00000 106 -0.8568 1.00000 107 -0.7730 1.00000 108 -0.7730 1.00000 109 -0.7672 1.00000 110 -0.6749 1.00000 111 -0.6689 1.00000 112 -0.6343 1.00000 113 -0.5877 1.00000 114 -0.5764 1.00000 115 -0.5764 1.00000 116 -0.5553 1.00000 117 -0.5367 1.00000 118 -0.5367 1.00000 119 -0.5297 1.00000 120 -0.5185 1.00000 121 -0.5026 1.00000 122 -0.5026 1.00000 123 -0.5016 1.00000 124 -0.4913 1.00000 125 -0.4675 1.00000 126 -0.4598 1.00000 127 -0.4598 1.00000 128 -0.4285 1.00000 129 -0.3494 1.00000 130 -0.1682 1.00000 131 -0.1611 1.00000 132 -0.1611 1.00000 133 -0.1358 1.00000 134 0.1165 1.00000 135 0.1165 1.00000 136 0.3139 1.00000 137 0.3139 1.00000 138 0.8424 1.00000 139 0.8760 1.00000 140 0.8760 1.00000 141 1.0004 1.00000 142 1.0004 1.00000 143 1.0285 1.00000 144 1.0673 1.00000 145 1.0938 1.00000 146 1.1073 1.00000 147 1.1166 1.00000 148 1.1396 1.00000 149 1.1507 1.00000 150 1.1666 1.00000 151 1.1666 1.00000 152 1.3048 1.00000 153 1.3098 1.00000 154 1.3326 1.00000 155 1.3845 1.00000 156 1.3845 1.00000 157 1.4442 1.00000 158 1.5022 1.00000 159 1.5728 1.00000 160 1.5728 1.00000 161 1.6896 1.00000 162 1.6934 1.00000 163 1.6934 1.00000 164 1.9041 1.00000 165 1.9946 1.00000 166 2.0657 1.00000 167 2.0714 1.00000 168 2.1573 1.00000 169 2.1757 1.00000 170 2.1757 1.00000 171 2.2561 1.00000 172 2.2571 1.00000 173 2.2575 1.00000 174 2.2846 1.00000 175 2.2914 1.00000 176 2.3270 1.00000 177 2.3270 1.00000 178 2.4961 1.00000 179 2.4997 1.00000 180 2.5034 1.00000 181 2.5086 1.00000 182 2.7993 1.00000 183 2.8236 1.00000 184 2.8969 1.00000 185 2.8999 1.00000 186 2.9065 1.00000 187 2.9649 1.00000 188 2.9940 1.00000 189 5.4056 1.00000 190 5.4745 1.00001 191 5.8414 1.02374 192 5.9386 1.03261 193 6.2234 0.24071 194 6.2272 0.22733 195 6.2367 0.19535 196 6.2540 0.14233 197 6.3785 -0.03266 198 6.3875 -0.03438 199 6.3998 -0.03541 200 6.4150 -0.03498 201 6.4750 -0.02386 202 6.4852 -0.02151 203 6.4918 -0.02003 204 6.5067 -0.01679 205 6.5593 -0.00789 206 6.5661 -0.00705 207 6.5773 -0.00583 208 6.5803 -0.00553 209 6.5908 -0.00458 210 6.6276 -0.00224 211 6.6374 -0.00183 212 6.6498 -0.00140 213 6.6586 -0.00115 214 6.7086 -0.00035 215 6.7204 -0.00026 216 6.8210 -0.00001 217 6.9686 -0.00000 218 7.1744 -0.00000 219 7.2320 -0.00000 220 7.3214 -0.00000 221 7.3641 -0.00000 222 7.5392 -0.00000 223 7.5975 -0.00000 224 7.8667 -0.00000 225 8.3850 -0.00000 226 8.8516 -0.00000 227 9.9880 -0.00000 228 13.8080 0.00000 229 14.0520 0.00000 230 18.2290 0.00000 231 19.2721 0.00000 232 20.3065 0.00000 k-point 29 : 0.0833 0.0000 0.4167 band No. band energies occupation 1 -53.4971 1.00000 2 -53.4919 1.00000 3 -53.4877 1.00000 4 -53.4872 1.00000 5 -53.4853 1.00000 6 -53.4827 1.00000 7 -53.4709 1.00000 8 -53.4704 1.00000 9 -53.4666 1.00000 10 -53.4628 1.00000 11 -53.4606 1.00000 12 -53.4604 1.00000 13 -53.4568 1.00000 14 -30.0260 1.00000 15 -30.0034 1.00000 16 -30.0001 1.00000 17 -30.0001 1.00000 18 -29.9979 1.00000 19 -29.9945 1.00000 20 -29.9591 1.00000 21 -29.9591 1.00000 22 -29.9411 1.00000 23 -29.9411 1.00000 24 -29.8560 1.00000 25 -29.8560 1.00000 26 -29.8559 1.00000 27 -29.8512 1.00000 28 -29.7828 1.00000 29 -29.7502 1.00000 30 -29.6693 1.00000 31 -29.6693 1.00000 32 -29.6625 1.00000 33 -29.6625 1.00000 34 -29.6401 1.00000 35 -29.6401 1.00000 36 -29.6366 1.00000 37 -29.6366 1.00000 38 -29.6348 1.00000 39 -29.6345 1.00000 40 -29.6340 1.00000 41 -29.6339 1.00000 42 -29.6331 1.00000 43 -29.6301 1.00000 44 -29.6301 1.00000 45 -29.6271 1.00000 46 -29.6196 1.00000 47 -29.6157 1.00000 48 -29.6157 1.00000 49 -29.6136 1.00000 50 -29.5939 1.00000 51 -29.5939 1.00000 52 -29.5914 1.00000 53 -29.5914 1.00000 54 -29.5518 1.00000 55 -29.5506 1.00000 56 -29.5475 1.00000 57 -29.5475 1.00000 58 -29.5469 1.00000 59 -29.5463 1.00000 60 -29.5462 1.00000 61 -29.5452 1.00000 62 -14.2934 1.00000 63 -14.1920 1.00000 64 -13.9044 1.00000 65 -13.8904 1.00000 66 -13.8826 1.00000 67 -13.8826 1.00000 68 -13.5470 1.00000 69 -13.4641 1.00000 70 -13.3619 1.00000 71 -13.3419 1.00000 72 -13.2238 1.00000 73 -13.2211 1.00000 74 -13.2148 1.00000 75 -13.2148 1.00000 76 -13.1670 1.00000 77 -13.1670 1.00000 78 -13.0954 1.00000 79 -13.0954 1.00000 80 -13.0812 1.00000 81 -13.0333 1.00000 82 -13.0309 1.00000 83 -13.0190 1.00000 84 -13.0018 1.00000 85 -13.0018 1.00000 86 -12.9241 1.00000 87 -12.9241 1.00000 88 -12.9185 1.00000 89 -12.9143 1.00000 90 -12.8269 1.00000 91 -12.8269 1.00000 92 -12.8062 1.00000 93 -12.8062 1.00000 94 -1.3147 1.00000 95 -1.2783 1.00000 96 -1.2299 1.00000 97 -1.2299 1.00000 98 -1.2197 1.00000 99 -1.2197 1.00000 100 -1.0975 1.00000 101 -1.0975 1.00000 102 -1.0592 1.00000 103 -1.0592 1.00000 104 -1.0290 1.00000 105 -1.0290 1.00000 106 -0.9354 1.00000 107 -0.8843 1.00000 108 -0.8674 1.00000 109 -0.8674 1.00000 110 -0.6298 1.00000 111 -0.6184 1.00000 112 -0.6130 1.00000 113 -0.5841 1.00000 114 -0.5622 1.00000 115 -0.5494 1.00000 116 -0.5494 1.00000 117 -0.5381 1.00000 118 -0.5314 1.00000 119 -0.5314 1.00000 120 -0.5034 1.00000 121 -0.4983 1.00000 122 -0.4983 1.00000 123 -0.4968 1.00000 124 -0.4921 1.00000 125 -0.4852 1.00000 126 -0.4852 1.00000 127 -0.4702 1.00000 128 -0.4363 1.00000 129 -0.3782 1.00000 130 -0.1918 1.00000 131 -0.1886 1.00000 132 -0.1886 1.00000 133 -0.1734 1.00000 134 0.1266 1.00000 135 0.1266 1.00000 136 0.2605 1.00000 137 0.2605 1.00000 138 0.9411 1.00000 139 0.9582 1.00000 140 0.9582 1.00000 141 1.0431 1.00000 142 1.0481 1.00000 143 1.0481 1.00000 144 1.0633 1.00000 145 1.0988 1.00000 146 1.1335 1.00000 147 1.1353 1.00000 148 1.1456 1.00000 149 1.1543 1.00000 150 1.1838 1.00000 151 1.1838 1.00000 152 1.2643 1.00000 153 1.2876 1.00000 154 1.3006 1.00000 155 1.3976 1.00000 156 1.4516 1.00000 157 1.4516 1.00000 158 1.4555 1.00000 159 1.4555 1.00000 160 1.4788 1.00000 161 1.6441 1.00000 162 1.6603 1.00000 163 1.6603 1.00000 164 1.9613 1.00000 165 2.0258 1.00000 166 2.0629 1.00000 167 2.0777 1.00000 168 2.1361 1.00000 169 2.1923 1.00000 170 2.2327 1.00000 171 2.2327 1.00000 172 2.2525 1.00000 173 2.2527 1.00000 174 2.2829 1.00000 175 2.2859 1.00000 176 2.2864 1.00000 177 2.2864 1.00000 178 2.5025 1.00000 179 2.5043 1.00000 180 2.5073 1.00000 181 2.5073 1.00000 182 2.8524 1.00000 183 2.8595 1.00000 184 2.9050 1.00000 185 2.9050 1.00000 186 2.9234 1.00000 187 2.9250 1.00000 188 2.9700 1.00000 189 2.9700 1.00000 190 5.3741 1.00000 191 5.4323 1.00000 192 5.8404 1.02351 193 5.9044 1.03516 194 6.2312 0.21369 195 6.2331 0.20726 196 6.2331 0.20718 197 6.2354 0.19959 198 6.4214 -0.03436 199 6.4218 -0.03431 200 6.4346 -0.03245 201 6.4350 -0.03238 202 6.4814 -0.02240 203 6.4871 -0.02108 204 6.4937 -0.01959 205 6.4972 -0.01882 206 6.5421 -0.01032 207 6.5502 -0.00912 208 6.5562 -0.00829 209 6.5590 -0.00793 210 6.5728 -0.00630 211 6.5772 -0.00584 212 6.5781 -0.00574 213 6.5850 -0.00508 214 6.6017 -0.00374 215 6.6026 -0.00367 216 6.6136 -0.00297 217 6.6811 -0.00069 218 6.7024 -0.00041 219 6.7347 -0.00018 220 6.9024 -0.00000 221 7.0074 -0.00000 222 7.1206 -0.00000 223 7.4006 -0.00000 224 7.5940 -0.00000 225 7.8195 -0.00000 226 9.4956 -0.00000 227 9.9159 -0.00000 228 13.6590 0.00000 229 15.0283 0.00000 230 18.1127 0.00000 231 19.0370 0.00000 232 19.6854 0.00000 k-point 30 : 0.0417 0.0000 0.4583 band No. band energies occupation 1 -53.4958 1.00000 2 -53.4934 1.00000 3 -53.4879 1.00000 4 -53.4878 1.00000 5 -53.4862 1.00000 6 -53.4840 1.00000 7 -53.4725 1.00000 8 -53.4718 1.00000 9 -53.4705 1.00000 10 -53.4648 1.00000 11 -53.4607 1.00000 12 -53.4606 1.00000 13 -53.4595 1.00000 14 -53.4574 1.00000 15 -30.0191 1.00000 16 -30.0032 1.00000 17 -30.0011 1.00000 18 -30.0003 1.00000 19 -30.0003 1.00000 20 -29.9997 1.00000 21 -29.9549 1.00000 22 -29.9549 1.00000 23 -29.9459 1.00000 24 -29.9459 1.00000 25 -29.8555 1.00000 26 -29.8555 1.00000 27 -29.8555 1.00000 28 -29.8543 1.00000 29 -29.7728 1.00000 30 -29.7563 1.00000 31 -29.6680 1.00000 32 -29.6680 1.00000 33 -29.6646 1.00000 34 -29.6646 1.00000 35 -29.6389 1.00000 36 -29.6389 1.00000 37 -29.6362 1.00000 38 -29.6361 1.00000 39 -29.6343 1.00000 40 -29.6343 1.00000 41 -29.6335 1.00000 42 -29.6334 1.00000 43 -29.6299 1.00000 44 -29.6285 1.00000 45 -29.6285 1.00000 46 -29.6274 1.00000 47 -29.6203 1.00000 48 -29.6190 1.00000 49 -29.6190 1.00000 50 -29.6180 1.00000 51 -29.5934 1.00000 52 -29.5934 1.00000 53 -29.5921 1.00000 54 -29.5921 1.00000 55 -29.5495 1.00000 56 -29.5492 1.00000 57 -29.5468 1.00000 58 -29.5468 1.00000 59 -29.5468 1.00000 60 -29.5466 1.00000 61 -29.5465 1.00000 62 -29.5464 1.00000 63 -14.2762 1.00000 64 -14.2252 1.00000 65 -13.8959 1.00000 66 -13.8923 1.00000 67 -13.8904 1.00000 68 -13.8904 1.00000 69 -13.5266 1.00000 70 -13.4848 1.00000 71 -13.3619 1.00000 72 -13.3515 1.00000 73 -13.2218 1.00000 74 -13.2211 1.00000 75 -13.2195 1.00000 76 -13.2195 1.00000 77 -13.1436 1.00000 78 -13.1436 1.00000 79 -13.1082 1.00000 80 -13.1082 1.00000 81 -13.0696 1.00000 82 -13.0442 1.00000 83 -13.0124 1.00000 84 -13.0086 1.00000 85 -13.0039 1.00000 86 -13.0039 1.00000 87 -12.9237 1.00000 88 -12.9237 1.00000 89 -12.9217 1.00000 90 -12.9209 1.00000 91 -12.8194 1.00000 92 -12.8194 1.00000 93 -12.8087 1.00000 94 -12.8087 1.00000 95 -1.2547 1.00000 96 -1.2399 1.00000 97 -1.2202 1.00000 98 -1.2202 1.00000 99 -1.1589 1.00000 100 -1.1589 1.00000 101 -1.0840 1.00000 102 -1.0840 1.00000 103 -1.0688 1.00000 104 -1.0688 1.00000 105 -1.0300 1.00000 106 -1.0300 1.00000 107 -1.0013 1.00000 108 -0.9829 1.00000 109 -0.9659 1.00000 110 -0.9659 1.00000 111 -0.5993 1.00000 112 -0.5892 1.00000 113 -0.5844 1.00000 114 -0.5796 1.00000 115 -0.5686 1.00000 116 -0.5576 1.00000 117 -0.5486 1.00000 118 -0.5486 1.00000 119 -0.5237 1.00000 120 -0.5237 1.00000 121 -0.5027 1.00000 122 -0.5027 1.00000 123 -0.4938 1.00000 124 -0.4926 1.00000 125 -0.4791 1.00000 126 -0.4732 1.00000 127 -0.4732 1.00000 128 -0.4695 1.00000 129 -0.4389 1.00000 130 -0.4064 1.00000 131 -0.2078 1.00000 132 -0.2069 1.00000 133 -0.2069 1.00000 134 -0.2021 1.00000 135 0.1462 1.00000 136 0.1462 1.00000 137 0.2138 1.00000 138 0.2138 1.00000 139 1.0296 1.00000 140 1.0296 1.00000 141 1.0415 1.00000 142 1.0547 1.00000 143 1.0603 1.00000 144 1.0879 1.00000 145 1.0879 1.00000 146 1.1050 1.00000 147 1.1469 1.00000 148 1.1504 1.00000 149 1.1507 1.00000 150 1.1552 1.00000 151 1.1990 1.00000 152 1.1990 1.00000 153 1.2361 1.00000 154 1.2747 1.00000 155 1.2786 1.00000 156 1.2935 1.00000 157 1.3414 1.00000 158 1.3414 1.00000 159 1.5155 1.00000 160 1.5192 1.00000 161 1.5192 1.00000 162 1.5983 1.00000 163 1.6213 1.00000 164 1.6213 1.00000 165 2.0127 1.00000 166 2.0561 1.00000 167 2.0683 1.00000 168 2.0774 1.00000 169 2.1118 1.00000 170 2.1311 1.00000 171 2.2497 1.00000 172 2.2498 1.00000 173 2.2557 1.00000 174 2.2557 1.00000 175 2.2721 1.00000 176 2.2721 1.00000 177 2.2820 1.00000 178 2.2827 1.00000 179 2.5079 1.00000 180 2.5084 1.00000 181 2.5092 1.00000 182 2.5092 1.00000 183 2.8930 1.00000 184 2.8944 1.00000 185 2.9156 1.00000 186 2.9156 1.00000 187 2.9282 1.00000 188 2.9289 1.00000 189 2.9481 1.00000 190 2.9481 1.00000 191 5.3600 1.00000 192 5.3906 1.00000 193 5.8482 1.02532 194 5.8818 1.03236 195 6.2382 0.19038 196 6.2386 0.18917 197 6.2386 0.18906 198 6.2392 0.18711 199 6.4677 -0.02556 200 6.4682 -0.02544 201 6.4817 -0.02233 202 6.4824 -0.02216 203 6.4914 -0.02010 204 6.4927 -0.01983 205 6.5127 -0.01557 206 6.5198 -0.01417 207 6.5437 -0.01007 208 6.5469 -0.00959 209 6.5478 -0.00946 210 6.5512 -0.00897 211 6.5638 -0.00733 212 6.5660 -0.00706 213 6.5749 -0.00607 214 6.5776 -0.00580 215 6.5810 -0.00546 216 6.5829 -0.00528 217 6.5839 -0.00519 218 6.6251 -0.00236 219 6.7274 -0.00022 220 6.7466 -0.00013 221 6.9156 -0.00000 222 7.2694 -0.00000 223 7.2686 -0.00000 224 7.3780 -0.00000 225 7.5388 -0.00000 226 7.7902 -0.00000 227 8.9751 -0.00000 228 9.2671 -0.00000 229 12.6482 0.00000 230 14.0484 0.00000 231 19.3269 0.00000 232 19.5329 0.00000 k-point 31 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -53.4948 1.00000 2 -53.4928 1.00000 3 -53.4878 1.00000 4 -53.4867 1.00000 5 -53.4844 1.00000 6 -53.4812 1.00000 7 -53.4723 1.00000 8 -53.4698 1.00000 9 -53.4690 1.00000 10 -53.4627 1.00000 11 -53.4606 1.00000 12 -53.4602 1.00000 13 -53.4576 1.00000 14 -30.0115 1.00000 15 -30.0115 1.00000 16 -30.0003 1.00000 17 -30.0003 1.00000 18 -30.0003 1.00000 19 -30.0003 1.00000 20 -29.9505 1.00000 21 -29.9505 1.00000 22 -29.9505 1.00000 23 -29.9505 1.00000 24 -29.8554 1.00000 25 -29.8554 1.00000 26 -29.8554 1.00000 27 -29.8554 1.00000 28 -29.7638 1.00000 29 -29.7638 1.00000 30 -29.6664 1.00000 31 -29.6664 1.00000 32 -29.6664 1.00000 33 -29.6664 1.00000 34 -29.6376 1.00000 35 -29.6376 1.00000 36 -29.6376 1.00000 37 -29.6376 1.00000 38 -29.6334 1.00000 39 -29.6334 1.00000 40 -29.6334 1.00000 41 -29.6334 1.00000 42 -29.6275 1.00000 43 -29.6275 1.00000 44 -29.6275 1.00000 45 -29.6275 1.00000 46 -29.6206 1.00000 47 -29.6206 1.00000 48 -29.6206 1.00000 49 -29.6206 1.00000 50 -29.5928 1.00000 51 -29.5928 1.00000 52 -29.5928 1.00000 53 -29.5928 1.00000 54 -29.5478 1.00000 55 -29.5478 1.00000 56 -29.5478 1.00000 57 -29.5478 1.00000 58 -29.5465 1.00000 59 -29.5465 1.00000 60 -29.5465 1.00000 61 -29.5465 1.00000 62 -14.2534 1.00000 63 -14.2534 1.00000 64 -13.8930 1.00000 65 -13.8930 1.00000 66 -13.8930 1.00000 67 -13.8930 1.00000 68 -13.5057 1.00000 69 -13.5057 1.00000 70 -13.3582 1.00000 71 -13.3582 1.00000 72 -13.2211 1.00000 73 -13.2211 1.00000 74 -13.2211 1.00000 75 -13.2211 1.00000 76 -13.1241 1.00000 77 -13.1241 1.00000 78 -13.1241 1.00000 79 -13.1241 1.00000 80 -13.0572 1.00000 81 -13.0572 1.00000 82 -13.0046 1.00000 83 -13.0046 1.00000 84 -13.0046 1.00000 85 -13.0046 1.00000 86 -12.9236 1.00000 87 -12.9236 1.00000 88 -12.9236 1.00000 89 -12.9236 1.00000 90 -12.8132 1.00000 91 -12.8132 1.00000 92 -12.8132 1.00000 93 -12.8132 1.00000 94 -1.2204 1.00000 95 -1.2204 1.00000 96 -1.2204 1.00000 97 -1.2204 1.00000 98 -1.0945 1.00000 99 -1.0945 1.00000 100 -1.0945 1.00000 101 -1.0945 1.00000 102 -1.0485 1.00000 103 -1.0485 1.00000 104 -1.0485 1.00000 105 -1.0485 1.00000 106 -1.0304 1.00000 107 -1.0304 1.00000 108 -1.0304 1.00000 109 -1.0304 1.00000 110 -0.5779 1.00000 111 -0.5779 1.00000 112 -0.5744 1.00000 113 -0.5744 1.00000 114 -0.5744 1.00000 115 -0.5744 1.00000 116 -0.5399 1.00000 117 -0.5399 1.00000 118 -0.5399 1.00000 119 -0.5399 1.00000 120 -0.4927 1.00000 121 -0.4927 1.00000 122 -0.4927 1.00000 123 -0.4927 1.00000 124 -0.4689 1.00000 125 -0.4689 1.00000 126 -0.4689 1.00000 127 -0.4689 1.00000 128 -0.4290 1.00000 129 -0.4290 1.00000 130 -0.2134 1.00000 131 -0.2134 1.00000 132 -0.2134 1.00000 133 -0.2134 1.00000 134 0.1753 1.00000 135 0.1753 1.00000 136 0.1753 1.00000 137 0.1753 1.00000 138 1.0592 1.00000 139 1.0592 1.00000 140 1.0592 1.00000 141 1.0592 1.00000 142 1.1081 1.00000 143 1.1081 1.00000 144 1.1081 1.00000 145 1.1081 1.00000 146 1.1538 1.00000 147 1.1538 1.00000 148 1.1538 1.00000 149 1.1538 1.00000 150 1.2255 1.00000 151 1.2255 1.00000 152 1.2255 1.00000 153 1.2255 1.00000 154 1.2705 1.00000 155 1.2705 1.00000 156 1.2705 1.00000 157 1.2705 1.00000 158 1.5552 1.00000 159 1.5552 1.00000 160 1.5745 1.00000 161 1.5745 1.00000 162 1.5745 1.00000 163 1.5745 1.00000 164 2.0587 1.00000 165 2.0587 1.00000 166 2.0850 1.00000 167 2.0850 1.00000 168 2.0850 1.00000 169 2.0850 1.00000 170 2.2488 1.00000 171 2.2488 1.00000 172 2.2488 1.00000 173 2.2488 1.00000 174 2.2817 1.00000 175 2.2817 1.00000 176 2.2817 1.00000 177 2.2817 1.00000 178 2.5098 1.00000 179 2.5098 1.00000 180 2.5098 1.00000 181 2.5098 1.00000 182 2.9184 1.00000 183 2.9184 1.00000 184 2.9184 1.00000 185 2.9184 1.00000 186 2.9299 1.00000 187 2.9299 1.00000 188 2.9299 1.00000 189 2.9299 1.00000 190 5.3658 1.00000 191 5.3658 1.00000 192 5.8625 1.02855 193 5.8625 1.02855 194 6.2405 0.18300 195 6.2405 0.18300 196 6.2405 0.18300 197 6.2405 0.18299 198 6.4943 -0.01947 199 6.4943 -0.01947 200 6.4943 -0.01947 201 6.4943 -0.01947 202 6.5181 -0.01450 203 6.5181 -0.01450 204 6.5181 -0.01450 205 6.5182 -0.01449 206 6.5437 -0.01007 207 6.5437 -0.01007 208 6.5437 -0.01007 209 6.5437 -0.01007 210 6.5439 -0.01005 211 6.5439 -0.01005 212 6.5439 -0.01005 213 6.5440 -0.01003 214 6.5816 -0.00541 215 6.5816 -0.00541 216 6.5816 -0.00541 217 6.5817 -0.00539 218 6.7351 -0.00018 219 6.7352 -0.00018 220 6.7356 -0.00017 221 6.7380 -0.00016 222 7.1224 -0.00000 223 7.1692 -0.00000 224 7.2533 -0.00000 225 7.3786 -0.00000 226 7.4433 -0.00000 227 13.4685 0.00000 228 13.7164 0.00000 229 14.4133 0.00000 230 19.1447 0.00000 231 19.1858 0.00000 232 19.8223 0.00000 k-point 32 : 0.0000 0.0000 0.4286 band No. band energies occupation 1 -53.4958 1.00000 2 -53.4922 1.00000 3 -53.4878 1.00000 4 -53.4877 1.00000 5 -53.4814 1.00000 6 -53.4792 1.00000 7 -53.4723 1.00000 8 -53.4707 1.00000 9 -53.4679 1.00000 10 -53.4638 1.00000 11 -53.4606 1.00000 12 -53.4600 1.00000 13 -53.4570 1.00000 14 -30.0243 1.00000 15 -30.0004 1.00000 16 -30.0004 1.00000 17 -30.0004 1.00000 18 -30.0004 1.00000 19 -29.9971 1.00000 20 -29.9505 1.00000 21 -29.9505 1.00000 22 -29.9505 1.00000 23 -29.9505 1.00000 24 -29.8551 1.00000 25 -29.8551 1.00000 26 -29.8551 1.00000 27 -29.8551 1.00000 28 -29.7788 1.00000 29 -29.7504 1.00000 30 -29.6664 1.00000 31 -29.6664 1.00000 32 -29.6664 1.00000 33 -29.6664 1.00000 34 -29.6398 1.00000 35 -29.6398 1.00000 36 -29.6352 1.00000 37 -29.6352 1.00000 38 -29.6334 1.00000 39 -29.6334 1.00000 40 -29.6334 1.00000 41 -29.6334 1.00000 42 -29.6302 1.00000 43 -29.6302 1.00000 44 -29.6302 1.00000 45 -29.6302 1.00000 46 -29.6180 1.00000 47 -29.6180 1.00000 48 -29.6180 1.00000 49 -29.6180 1.00000 50 -29.5928 1.00000 51 -29.5928 1.00000 52 -29.5928 1.00000 53 -29.5928 1.00000 54 -29.5502 1.00000 55 -29.5502 1.00000 56 -29.5465 1.00000 57 -29.5465 1.00000 58 -29.5465 1.00000 59 -29.5465 1.00000 60 -29.5456 1.00000 61 -29.5456 1.00000 62 -14.2946 1.00000 63 -14.2073 1.00000 64 -13.8930 1.00000 65 -13.8930 1.00000 66 -13.8930 1.00000 67 -13.8930 1.00000 68 -13.5451 1.00000 69 -13.4738 1.00000 70 -13.3648 1.00000 71 -13.3474 1.00000 72 -13.2210 1.00000 73 -13.2210 1.00000 74 -13.2210 1.00000 75 -13.2210 1.00000 76 -13.1241 1.00000 77 -13.1241 1.00000 78 -13.1241 1.00000 79 -13.1241 1.00000 80 -13.0798 1.00000 81 -13.0365 1.00000 82 -13.0037 1.00000 83 -13.0037 1.00000 84 -13.0037 1.00000 85 -13.0037 1.00000 86 -12.9246 1.00000 87 -12.9246 1.00000 88 -12.9246 1.00000 89 -12.9246 1.00000 90 -12.8132 1.00000 91 -12.8132 1.00000 92 -12.8132 1.00000 93 -12.8132 1.00000 94 -1.2205 1.00000 95 -1.2205 1.00000 96 -1.2205 1.00000 97 -1.2205 1.00000 98 -1.1046 1.00000 99 -1.1046 1.00000 100 -1.1046 1.00000 101 -1.1046 1.00000 102 -1.0414 1.00000 103 -1.0414 1.00000 104 -1.0414 1.00000 105 -1.0414 1.00000 106 -1.0296 1.00000 107 -1.0296 1.00000 108 -1.0296 1.00000 109 -1.0296 1.00000 110 -0.6108 1.00000 111 -0.5838 1.00000 112 -0.5838 1.00000 113 -0.5650 1.00000 114 -0.5650 1.00000 115 -0.5473 1.00000 116 -0.5401 1.00000 117 -0.5401 1.00000 118 -0.5401 1.00000 119 -0.5401 1.00000 120 -0.4928 1.00000 121 -0.4928 1.00000 122 -0.4928 1.00000 123 -0.4928 1.00000 124 -0.4824 1.00000 125 -0.4824 1.00000 126 -0.4824 1.00000 127 -0.4824 1.00000 128 -0.4552 1.00000 129 -0.3963 1.00000 130 -0.1938 1.00000 131 -0.1938 1.00000 132 -0.1938 1.00000 133 -0.1938 1.00000 134 0.1884 1.00000 135 0.1884 1.00000 136 0.1884 1.00000 137 0.1884 1.00000 138 1.0317 1.00000 139 1.0317 1.00000 140 1.0317 1.00000 141 1.0317 1.00000 142 1.0610 1.00000 143 1.0610 1.00000 144 1.0610 1.00000 145 1.0610 1.00000 146 1.1497 1.00000 147 1.1497 1.00000 148 1.1581 1.00000 149 1.1581 1.00000 150 1.2687 1.00000 151 1.2687 1.00000 152 1.2687 1.00000 153 1.2687 1.00000 154 1.3049 1.00000 155 1.3049 1.00000 156 1.3049 1.00000 157 1.3049 1.00000 158 1.4812 1.00000 159 1.5550 1.00000 160 1.5550 1.00000 161 1.5550 1.00000 162 1.5550 1.00000 163 1.6219 1.00000 164 1.9987 1.00000 165 2.0389 1.00000 166 2.0389 1.00000 167 2.1228 1.00000 168 2.1344 1.00000 169 2.1344 1.00000 170 2.2469 1.00000 171 2.2469 1.00000 172 2.2469 1.00000 173 2.2469 1.00000 174 2.2817 1.00000 175 2.2817 1.00000 176 2.2817 1.00000 177 2.2817 1.00000 178 2.5004 1.00000 179 2.5004 1.00000 180 2.5004 1.00000 181 2.5004 1.00000 182 2.8865 1.00000 183 2.8865 1.00000 184 2.9409 1.00000 185 2.9409 1.00000 186 2.9409 1.00000 187 2.9409 1.00000 188 2.9465 1.00000 189 2.9465 1.00000 190 5.3408 1.00000 191 5.3939 1.00000 192 5.8318 1.02154 193 5.8901 1.03367 194 6.2439 0.17245 195 6.2439 0.17245 196 6.2439 0.17233 197 6.2445 0.17054 198 6.4792 -0.02290 199 6.4792 -0.02290 200 6.4793 -0.02288 201 6.4802 -0.02267 202 6.4956 -0.01919 203 6.4956 -0.01918 204 6.4958 -0.01913 205 6.4970 -0.01886 206 6.5394 -0.01075 207 6.5397 -0.01069 208 6.5411 -0.01048 209 6.5559 -0.00833 210 6.5816 -0.00540 211 6.5816 -0.00540 212 6.5821 -0.00535 213 6.5827 -0.00530 214 6.5828 -0.00529 215 6.5829 -0.00528 216 6.5905 -0.00460 217 6.6615 -0.00108 218 6.7422 -0.00015 219 6.7566 -0.00010 220 6.8754 -0.00000 221 7.2202 -0.00000 222 7.7428 -0.00000 223 7.8412 -0.00000 224 8.5177 -0.00000 225 9.2978 -0.00000 226 10.3549 -0.00000 227 14.0126 0.00000 228 14.0891 0.00000 229 14.1346 0.00000 230 18.2952 0.00000 231 18.8723 0.00000 232 20.1931 0.00000 k-point 33 : 0.0000 0.0000 0.3571 band No. band energies occupation 1 -53.4986 1.00000 2 -53.4904 1.00000 3 -53.4878 1.00000 4 -53.4872 1.00000 5 -53.4837 1.00000 6 -53.4779 1.00000 7 -53.4723 1.00000 8 -53.4709 1.00000 9 -53.4680 1.00000 10 -53.4615 1.00000 11 -53.4608 1.00000 12 -53.4606 1.00000 13 -53.4585 1.00000 14 -30.0354 1.00000 15 -30.0007 1.00000 16 -30.0007 1.00000 17 -30.0007 1.00000 18 -30.0007 1.00000 19 -29.9814 1.00000 20 -29.9506 1.00000 21 -29.9506 1.00000 22 -29.9506 1.00000 23 -29.9506 1.00000 24 -29.8544 1.00000 25 -29.8544 1.00000 26 -29.8544 1.00000 27 -29.8544 1.00000 28 -29.7951 1.00000 29 -29.7388 1.00000 30 -29.6664 1.00000 31 -29.6664 1.00000 32 -29.6664 1.00000 33 -29.6664 1.00000 34 -29.6419 1.00000 35 -29.6419 1.00000 36 -29.6347 1.00000 37 -29.6347 1.00000 38 -29.6347 1.00000 39 -29.6347 1.00000 40 -29.6334 1.00000 41 -29.6334 1.00000 42 -29.6334 1.00000 43 -29.6334 1.00000 44 -29.6328 1.00000 45 -29.6328 1.00000 46 -29.6140 1.00000 47 -29.6140 1.00000 48 -29.6140 1.00000 49 -29.6140 1.00000 50 -29.5928 1.00000 51 -29.5928 1.00000 52 -29.5928 1.00000 53 -29.5928 1.00000 54 -29.5526 1.00000 55 -29.5526 1.00000 56 -29.5465 1.00000 57 -29.5465 1.00000 58 -29.5465 1.00000 59 -29.5465 1.00000 60 -29.5435 1.00000 61 -29.5435 1.00000 62 -14.3305 1.00000 63 -14.1571 1.00000 64 -13.8932 1.00000 65 -13.8932 1.00000 66 -13.8932 1.00000 67 -13.8932 1.00000 68 -13.5903 1.00000 69 -13.4517 1.00000 70 -13.3646 1.00000 71 -13.3333 1.00000 72 -13.2208 1.00000 73 -13.2208 1.00000 74 -13.2208 1.00000 75 -13.2208 1.00000 76 -13.1242 1.00000 77 -13.1242 1.00000 78 -13.1242 1.00000 79 -13.1242 1.00000 80 -13.1039 1.00000 81 -13.0181 1.00000 82 -13.0009 1.00000 83 -13.0009 1.00000 84 -13.0009 1.00000 85 -13.0009 1.00000 86 -12.9273 1.00000 87 -12.9273 1.00000 88 -12.9273 1.00000 89 -12.9273 1.00000 90 -12.8131 1.00000 91 -12.8131 1.00000 92 -12.8131 1.00000 93 -12.8131 1.00000 94 -1.2207 1.00000 95 -1.2207 1.00000 96 -1.2207 1.00000 97 -1.2207 1.00000 98 -1.1252 1.00000 99 -1.1252 1.00000 100 -1.1252 1.00000 101 -1.1252 1.00000 102 -1.0290 1.00000 103 -1.0290 1.00000 104 -1.0290 1.00000 105 -1.0290 1.00000 106 -1.0274 1.00000 107 -1.0274 1.00000 108 -1.0274 1.00000 109 -1.0274 1.00000 110 -0.6436 1.00000 111 -0.5926 1.00000 112 -0.5926 1.00000 113 -0.5559 1.00000 114 -0.5559 1.00000 115 -0.5406 1.00000 116 -0.5406 1.00000 117 -0.5406 1.00000 118 -0.5406 1.00000 119 -0.5211 1.00000 120 -0.5134 1.00000 121 -0.5134 1.00000 122 -0.5134 1.00000 123 -0.5134 1.00000 124 -0.4930 1.00000 125 -0.4930 1.00000 126 -0.4930 1.00000 127 -0.4930 1.00000 128 -0.4739 1.00000 129 -0.3585 1.00000 130 -0.1444 1.00000 131 -0.1444 1.00000 132 -0.1444 1.00000 133 -0.1444 1.00000 134 0.2263 1.00000 135 0.2263 1.00000 136 0.2263 1.00000 137 0.2263 1.00000 138 0.9202 1.00000 139 0.9202 1.00000 140 0.9202 1.00000 141 0.9202 1.00000 142 1.0661 1.00000 143 1.0661 1.00000 144 1.0661 1.00000 145 1.0661 1.00000 146 1.1460 1.00000 147 1.1460 1.00000 148 1.1624 1.00000 149 1.1624 1.00000 150 1.2635 1.00000 151 1.2635 1.00000 152 1.2635 1.00000 153 1.2635 1.00000 154 1.4036 1.00000 155 1.4253 1.00000 156 1.4253 1.00000 157 1.4253 1.00000 158 1.4253 1.00000 159 1.4998 1.00000 160 1.4998 1.00000 161 1.4998 1.00000 162 1.4998 1.00000 163 1.6786 1.00000 164 1.9460 1.00000 165 1.9975 1.00000 166 1.9975 1.00000 167 2.1857 1.00000 168 2.1857 1.00000 169 2.1871 1.00000 170 2.2410 1.00000 171 2.2410 1.00000 172 2.2410 1.00000 173 2.2410 1.00000 174 2.2818 1.00000 175 2.2818 1.00000 176 2.2818 1.00000 177 2.2818 1.00000 178 2.4727 1.00000 179 2.4727 1.00000 180 2.4727 1.00000 181 2.4727 1.00000 182 2.8514 1.00000 183 2.8514 1.00000 184 2.9703 1.00000 185 2.9703 1.00000 186 2.9706 1.00000 187 2.9706 1.00000 188 2.9706 1.00000 189 2.9706 1.00000 190 5.3191 1.00000 191 5.4248 1.00000 192 5.7985 1.01443 193 5.9142 1.03546 194 6.2539 0.14278 195 6.2539 0.14278 196 6.2539 0.14278 197 6.2539 0.14278 198 6.4313 -0.03299 199 6.4313 -0.03299 200 6.4313 -0.03299 201 6.4313 -0.03299 202 6.4993 -0.01836 203 6.4993 -0.01836 204 6.4993 -0.01836 205 6.4993 -0.01836 206 6.5263 -0.01297 207 6.5263 -0.01297 208 6.5263 -0.01297 209 6.5263 -0.01297 210 6.5859 -0.00501 211 6.5859 -0.00501 212 6.5859 -0.00501 213 6.5859 -0.00501 214 6.6266 -0.00229 215 6.6266 -0.00229 216 6.6266 -0.00229 217 6.6266 -0.00229 218 6.7062 -0.00037 219 6.7066 -0.00037 220 6.7758 -0.00006 221 6.7767 -0.00006 222 7.0697 -0.00000 223 7.1720 -0.00000 224 7.1908 -0.00000 225 7.2682 -0.00000 226 7.3247 -0.00000 227 7.4286 -0.00000 228 7.7563 -0.00000 229 9.9901 -0.00000 230 18.5420 0.00000 231 19.3092 0.00000 232 19.8395 0.00000 k-point 34 : 0.0000 0.0000 0.2857 band No. band energies occupation 1 -53.4995 1.00000 2 -53.4879 1.00000 3 -53.4878 1.00000 4 -53.4872 1.00000 5 -53.4860 1.00000 6 -53.4806 1.00000 7 -53.4723 1.00000 8 -53.4706 1.00000 9 -53.4682 1.00000 10 -53.4637 1.00000 11 -53.4617 1.00000 12 -53.4606 1.00000 13 -53.4536 1.00000 14 -30.0447 1.00000 15 -30.0011 1.00000 16 -30.0011 1.00000 17 -30.0011 1.00000 18 -30.0011 1.00000 19 -29.9644 1.00000 20 -29.9506 1.00000 21 -29.9506 1.00000 22 -29.9506 1.00000 23 -29.9506 1.00000 24 -29.8533 1.00000 25 -29.8533 1.00000 26 -29.8533 1.00000 27 -29.8533 1.00000 28 -29.8125 1.00000 29 -29.7290 1.00000 30 -29.6665 1.00000 31 -29.6665 1.00000 32 -29.6665 1.00000 33 -29.6665 1.00000 34 -29.6436 1.00000 35 -29.6436 1.00000 36 -29.6392 1.00000 37 -29.6392 1.00000 38 -29.6392 1.00000 39 -29.6392 1.00000 40 -29.6334 1.00000 41 -29.6334 1.00000 42 -29.6334 1.00000 43 -29.6334 1.00000 44 -29.6306 1.00000 45 -29.6306 1.00000 46 -29.6102 1.00000 47 -29.6102 1.00000 48 -29.6102 1.00000 49 -29.6102 1.00000 50 -29.5928 1.00000 51 -29.5928 1.00000 52 -29.5928 1.00000 53 -29.5928 1.00000 54 -29.5549 1.00000 55 -29.5549 1.00000 56 -29.5465 1.00000 57 -29.5465 1.00000 58 -29.5465 1.00000 59 -29.5465 1.00000 60 -29.5417 1.00000 61 -29.5417 1.00000 62 -14.3605 1.00000 63 -14.1033 1.00000 64 -13.8935 1.00000 65 -13.8935 1.00000 66 -13.8935 1.00000 67 -13.8935 1.00000 68 -13.6401 1.00000 69 -13.4401 1.00000 70 -13.3575 1.00000 71 -13.3165 1.00000 72 -13.2205 1.00000 73 -13.2205 1.00000 74 -13.2205 1.00000 75 -13.2205 1.00000 76 -13.1291 1.00000 77 -13.1242 1.00000 78 -13.1242 1.00000 79 -13.1242 1.00000 80 -13.1242 1.00000 81 -13.0025 1.00000 82 -12.9966 1.00000 83 -12.9966 1.00000 84 -12.9966 1.00000 85 -12.9966 1.00000 86 -12.9317 1.00000 87 -12.9317 1.00000 88 -12.9317 1.00000 89 -12.9317 1.00000 90 -12.8131 1.00000 91 -12.8131 1.00000 92 -12.8131 1.00000 93 -12.8131 1.00000 94 -1.2210 1.00000 95 -1.2210 1.00000 96 -1.2210 1.00000 97 -1.2210 1.00000 98 -1.1477 1.00000 99 -1.1477 1.00000 100 -1.1477 1.00000 101 -1.1477 1.00000 102 -1.0240 1.00000 103 -1.0240 1.00000 104 -1.0240 1.00000 105 -1.0240 1.00000 106 -1.0181 1.00000 107 -1.0181 1.00000 108 -1.0181 1.00000 109 -1.0181 1.00000 110 -0.6740 1.00000 111 -0.6005 1.00000 112 -0.6005 1.00000 113 -0.5488 1.00000 114 -0.5488 1.00000 115 -0.5488 1.00000 116 -0.5488 1.00000 117 -0.5476 1.00000 118 -0.5476 1.00000 119 -0.5412 1.00000 120 -0.5412 1.00000 121 -0.5412 1.00000 122 -0.5412 1.00000 123 -0.5010 1.00000 124 -0.4934 1.00000 125 -0.4934 1.00000 126 -0.4934 1.00000 127 -0.4934 1.00000 128 -0.4854 1.00000 129 -0.3182 1.00000 130 -0.0790 1.00000 131 -0.0790 1.00000 132 -0.0790 1.00000 133 -0.0790 1.00000 134 0.2849 1.00000 135 0.2849 1.00000 136 0.2849 1.00000 137 0.2849 1.00000 138 0.8098 1.00000 139 0.8098 1.00000 140 0.8098 1.00000 141 0.8098 1.00000 142 1.0740 1.00000 143 1.0740 1.00000 144 1.0740 1.00000 145 1.0740 1.00000 146 1.1428 1.00000 147 1.1428 1.00000 148 1.1665 1.00000 149 1.1665 1.00000 150 1.2555 1.00000 151 1.2555 1.00000 152 1.2555 1.00000 153 1.2555 1.00000 154 1.3271 1.00000 155 1.4183 1.00000 156 1.4183 1.00000 157 1.4183 1.00000 158 1.4183 1.00000 159 1.5505 1.00000 160 1.5505 1.00000 161 1.5505 1.00000 162 1.5505 1.00000 163 1.7242 1.00000 164 1.9026 1.00000 165 1.9618 1.00000 166 1.9618 1.00000 167 2.2308 1.00000 168 2.2308 1.00000 169 2.2308 1.00000 170 2.2308 1.00000 171 2.2370 1.00000 172 2.2370 1.00000 173 2.2475 1.00000 174 2.2819 1.00000 175 2.2819 1.00000 176 2.2819 1.00000 177 2.2819 1.00000 178 2.4289 1.00000 179 2.4289 1.00000 180 2.4289 1.00000 181 2.4289 1.00000 182 2.8142 1.00000 183 2.8142 1.00000 184 2.9899 1.00000 185 2.9899 1.00000 186 3.0112 1.00000 187 3.0112 1.00000 188 3.0112 1.00000 189 3.0112 1.00000 190 5.3011 1.00000 191 5.4582 1.00000 192 5.7629 1.00858 193 5.9344 1.03352 194 6.2700 0.09981 195 6.2700 0.09981 196 6.2700 0.09981 197 6.2700 0.09981 198 6.3870 -0.03430 199 6.3870 -0.03430 200 6.3870 -0.03430 201 6.3870 -0.03430 202 6.5051 -0.01713 203 6.5051 -0.01713 204 6.5051 -0.01713 205 6.5051 -0.01713 206 6.5058 -0.01699 207 6.5058 -0.01699 208 6.5058 -0.01699 209 6.5058 -0.01698 210 6.5900 -0.00465 211 6.5900 -0.00465 212 6.5900 -0.00465 213 6.5901 -0.00464 214 6.6667 -0.00096 215 6.6667 -0.00096 216 6.6667 -0.00096 217 6.6678 -0.00094 218 6.6959 -0.00048 219 6.6984 -0.00045 220 6.8031 -0.00003 221 6.8111 -0.00002 222 7.0609 -0.00000 223 7.1493 -0.00000 224 7.2168 -0.00000 225 7.3061 -0.00000 226 7.4577 -0.00000 227 9.0886 -0.00000 228 13.9794 0.00000 229 14.1714 0.00000 230 18.6277 0.00000 231 19.4584 0.00000 232 20.1031 0.00000 k-point 35 : 0.0000 0.0000 0.2143 band No. band energies occupation 1 -53.5008 1.00000 2 -53.4878 1.00000 3 -53.4878 1.00000 4 -53.4870 1.00000 5 -53.4836 1.00000 6 -53.4792 1.00000 7 -53.4723 1.00000 8 -53.4723 1.00000 9 -53.4714 1.00000 10 -53.4676 1.00000 11 -53.4614 1.00000 12 -53.4606 1.00000 13 -53.4606 1.00000 14 -53.4558 1.00000 15 -30.0520 1.00000 16 -30.0015 1.00000 17 -30.0015 1.00000 18 -30.0015 1.00000 19 -30.0015 1.00000 20 -29.9505 1.00000 21 -29.9505 1.00000 22 -29.9505 1.00000 23 -29.9505 1.00000 24 -29.9465 1.00000 25 -29.8521 1.00000 26 -29.8521 1.00000 27 -29.8521 1.00000 28 -29.8521 1.00000 29 -29.8309 1.00000 30 -29.7213 1.00000 31 -29.6665 1.00000 32 -29.6665 1.00000 33 -29.6665 1.00000 34 -29.6665 1.00000 35 -29.6450 1.00000 36 -29.6450 1.00000 37 -29.6431 1.00000 38 -29.6431 1.00000 39 -29.6431 1.00000 40 -29.6431 1.00000 41 -29.6334 1.00000 42 -29.6334 1.00000 43 -29.6334 1.00000 44 -29.6334 1.00000 45 -29.6286 1.00000 46 -29.6286 1.00000 47 -29.6071 1.00000 48 -29.6071 1.00000 49 -29.6071 1.00000 50 -29.6071 1.00000 51 -29.5928 1.00000 52 -29.5928 1.00000 53 -29.5928 1.00000 54 -29.5928 1.00000 55 -29.5570 1.00000 56 -29.5570 1.00000 57 -29.5465 1.00000 58 -29.5465 1.00000 59 -29.5465 1.00000 60 -29.5465 1.00000 61 -29.5403 1.00000 62 -29.5403 1.00000 63 -14.3843 1.00000 64 -14.0468 1.00000 65 -13.8939 1.00000 66 -13.8939 1.00000 67 -13.8939 1.00000 68 -13.8939 1.00000 69 -13.6936 1.00000 70 -13.4362 1.00000 71 -13.3465 1.00000 72 -13.2976 1.00000 73 -13.2201 1.00000 74 -13.2201 1.00000 75 -13.2201 1.00000 76 -13.2201 1.00000 77 -13.1547 1.00000 78 -13.1243 1.00000 79 -13.1243 1.00000 80 -13.1243 1.00000 81 -13.1243 1.00000 82 -12.9910 1.00000 83 -12.9910 1.00000 84 -12.9910 1.00000 85 -12.9910 1.00000 86 -12.9900 1.00000 87 -12.9374 1.00000 88 -12.9374 1.00000 89 -12.9374 1.00000 90 -12.9374 1.00000 91 -12.8131 1.00000 92 -12.8131 1.00000 93 -12.8131 1.00000 94 -12.8131 1.00000 95 -1.2213 1.00000 96 -1.2213 1.00000 97 -1.2213 1.00000 98 -1.2213 1.00000 99 -1.1684 1.00000 100 -1.1684 1.00000 101 -1.1684 1.00000 102 -1.1684 1.00000 103 -1.0202 1.00000 104 -1.0202 1.00000 105 -1.0202 1.00000 106 -1.0202 1.00000 107 -1.0098 1.00000 108 -1.0098 1.00000 109 -1.0098 1.00000 110 -1.0098 1.00000 111 -0.6999 1.00000 112 -0.6069 1.00000 113 -0.6069 1.00000 114 -0.5810 1.00000 115 -0.5810 1.00000 116 -0.5810 1.00000 117 -0.5810 1.00000 118 -0.5418 1.00000 119 -0.5418 1.00000 120 -0.5418 1.00000 121 -0.5418 1.00000 122 -0.5407 1.00000 123 -0.5407 1.00000 124 -0.4938 1.00000 125 -0.4938 1.00000 126 -0.4938 1.00000 127 -0.4938 1.00000 128 -0.4904 1.00000 129 -0.4876 1.00000 130 -0.2792 1.00000 131 -0.0065 1.00000 132 -0.0065 1.00000 133 -0.0065 1.00000 134 -0.0065 1.00000 135 0.3578 1.00000 136 0.3578 1.00000 137 0.3578 1.00000 138 0.3578 1.00000 139 0.7052 1.00000 140 0.7052 1.00000 141 0.7052 1.00000 142 0.7052 1.00000 143 1.0836 1.00000 144 1.0836 1.00000 145 1.0836 1.00000 146 1.0836 1.00000 147 1.1402 1.00000 148 1.1402 1.00000 149 1.1701 1.00000 150 1.1701 1.00000 151 1.2457 1.00000 152 1.2457 1.00000 153 1.2457 1.00000 154 1.2457 1.00000 155 1.2575 1.00000 156 1.3224 1.00000 157 1.3224 1.00000 158 1.3224 1.00000 159 1.3224 1.00000 160 1.6757 1.00000 161 1.6757 1.00000 162 1.6757 1.00000 163 1.6757 1.00000 164 1.7586 1.00000 165 1.8691 1.00000 166 1.9328 1.00000 167 1.9328 1.00000 168 2.2139 1.00000 169 2.2139 1.00000 170 2.2139 1.00000 171 2.2139 1.00000 172 2.2820 1.00000 173 2.2820 1.00000 174 2.2820 1.00000 175 2.2820 1.00000 176 2.2858 1.00000 177 2.2858 1.00000 178 2.2998 1.00000 179 2.3744 1.00000 180 2.3744 1.00000 181 2.3744 1.00000 182 2.3744 1.00000 183 2.7771 1.00000 184 2.7771 1.00000 185 3.0050 1.00000 186 3.0050 1.00000 187 3.0535 1.00000 188 3.0535 1.00000 189 3.0535 1.00000 190 3.0535 1.00000 191 5.2869 1.00000 192 5.4937 1.00001 193 5.7256 1.00454 194 5.9505 1.02879 195 6.2917 0.05242 196 6.2917 0.05240 197 6.2918 0.05220 198 6.2921 0.05175 199 6.3491 -0.01953 200 6.3491 -0.01953 201 6.3491 -0.01954 202 6.3491 -0.01955 203 6.4793 -0.02286 204 6.4795 -0.02282 205 6.4801 -0.02269 206 6.4844 -0.02169 207 6.5120 -0.01570 208 6.5122 -0.01567 209 6.5123 -0.01564 210 6.5128 -0.01555 211 6.5940 -0.00432 212 6.5941 -0.00431 213 6.5946 -0.00427 214 6.6191 -0.00267 215 6.6907 -0.00055 216 6.6982 -0.00046 217 6.7084 -0.00035 218 6.7193 -0.00027 219 6.8173 -0.00002 220 6.9727 -0.00000 221 7.0699 -0.00000 222 7.3160 -0.00000 223 7.4164 -0.00000 224 7.6765 -0.00000 225 8.7190 -0.00000 226 8.7325 -0.00000 227 9.3425 -0.00000 228 12.8478 0.00000 229 14.3104 0.00000 230 14.5238 0.00000 231 18.7361 0.00000 232 19.5264 0.00000 k-point 36 : 0.0000 0.0000 0.1429 band No. band energies occupation 1 -53.5026 1.00000 2 -53.4878 1.00000 3 -53.4878 1.00000 4 -53.4858 1.00000 5 -53.4823 1.00000 6 -53.4775 1.00000 7 -53.4723 1.00000 8 -53.4723 1.00000 9 -53.4715 1.00000 10 -53.4692 1.00000 11 -53.4638 1.00000 12 -53.4606 1.00000 13 -53.4606 1.00000 14 -53.4582 1.00000 15 -30.0573 1.00000 16 -30.0019 1.00000 17 -30.0019 1.00000 18 -30.0019 1.00000 19 -30.0019 1.00000 20 -29.9505 1.00000 21 -29.9505 1.00000 22 -29.9505 1.00000 23 -29.9505 1.00000 24 -29.9278 1.00000 25 -29.8510 1.00000 26 -29.8510 1.00000 27 -29.8510 1.00000 28 -29.8510 1.00000 29 -29.8499 1.00000 30 -29.7157 1.00000 31 -29.6665 1.00000 32 -29.6665 1.00000 33 -29.6665 1.00000 34 -29.6665 1.00000 35 -29.6461 1.00000 36 -29.6461 1.00000 37 -29.6461 1.00000 38 -29.6461 1.00000 39 -29.6461 1.00000 40 -29.6461 1.00000 41 -29.6334 1.00000 42 -29.6334 1.00000 43 -29.6334 1.00000 44 -29.6334 1.00000 45 -29.6270 1.00000 46 -29.6270 1.00000 47 -29.6047 1.00000 48 -29.6047 1.00000 49 -29.6047 1.00000 50 -29.6047 1.00000 51 -29.5928 1.00000 52 -29.5928 1.00000 53 -29.5928 1.00000 54 -29.5928 1.00000 55 -29.5586 1.00000 56 -29.5586 1.00000 57 -29.5465 1.00000 58 -29.5465 1.00000 59 -29.5465 1.00000 60 -29.5465 1.00000 61 -29.5392 1.00000 62 -29.5392 1.00000 63 -14.4015 1.00000 64 -13.9882 1.00000 65 -13.8942 1.00000 66 -13.8942 1.00000 67 -13.8942 1.00000 68 -13.8942 1.00000 69 -13.7500 1.00000 70 -13.4358 1.00000 71 -13.3363 1.00000 72 -13.2767 1.00000 73 -13.2198 1.00000 74 -13.2198 1.00000 75 -13.2198 1.00000 76 -13.2198 1.00000 77 -13.1804 1.00000 78 -13.1243 1.00000 79 -13.1243 1.00000 80 -13.1243 1.00000 81 -13.1243 1.00000 82 -12.9846 1.00000 83 -12.9846 1.00000 84 -12.9846 1.00000 85 -12.9846 1.00000 86 -12.9808 1.00000 87 -12.9438 1.00000 88 -12.9438 1.00000 89 -12.9438 1.00000 90 -12.9438 1.00000 91 -12.8131 1.00000 92 -12.8131 1.00000 93 -12.8131 1.00000 94 -12.8131 1.00000 95 -1.2216 1.00000 96 -1.2216 1.00000 97 -1.2216 1.00000 98 -1.2216 1.00000 99 -1.1848 1.00000 100 -1.1848 1.00000 101 -1.1848 1.00000 102 -1.1848 1.00000 103 -1.0165 1.00000 104 -1.0165 1.00000 105 -1.0165 1.00000 106 -1.0165 1.00000 107 -1.0041 1.00000 108 -1.0041 1.00000 109 -1.0041 1.00000 110 -1.0041 1.00000 111 -0.7196 1.00000 112 -0.6118 1.00000 113 -0.6118 1.00000 114 -0.6062 1.00000 115 -0.6062 1.00000 116 -0.6062 1.00000 117 -0.6062 1.00000 118 -0.5423 1.00000 119 -0.5423 1.00000 120 -0.5423 1.00000 121 -0.5423 1.00000 122 -0.5354 1.00000 123 -0.5354 1.00000 124 -0.4941 1.00000 125 -0.4941 1.00000 126 -0.4941 1.00000 127 -0.4941 1.00000 128 -0.4903 1.00000 129 -0.4809 1.00000 130 -0.2459 1.00000 131 0.0658 1.00000 132 0.0658 1.00000 133 0.0658 1.00000 134 0.0658 1.00000 135 0.4346 1.00000 136 0.4346 1.00000 137 0.4346 1.00000 138 0.4346 1.00000 139 0.6115 1.00000 140 0.6115 1.00000 141 0.6115 1.00000 142 0.6115 1.00000 143 1.0934 1.00000 144 1.0934 1.00000 145 1.0934 1.00000 146 1.0934 1.00000 147 1.1384 1.00000 148 1.1384 1.00000 149 1.1730 1.00000 150 1.1730 1.00000 151 1.2011 1.00000 152 1.2265 1.00000 153 1.2265 1.00000 154 1.2265 1.00000 155 1.2265 1.00000 156 1.2357 1.00000 157 1.2357 1.00000 158 1.2357 1.00000 159 1.2357 1.00000 160 1.7833 1.00000 161 1.7980 1.00000 162 1.7980 1.00000 163 1.7980 1.00000 164 1.7980 1.00000 165 1.8448 1.00000 166 1.9115 1.00000 167 1.9115 1.00000 168 2.1814 1.00000 169 2.1814 1.00000 170 2.1814 1.00000 171 2.1814 1.00000 172 2.2821 1.00000 173 2.2821 1.00000 174 2.2821 1.00000 175 2.2821 1.00000 176 2.3217 1.00000 177 2.3217 1.00000 178 2.3217 1.00000 179 2.3217 1.00000 180 2.3282 1.00000 181 2.3282 1.00000 182 2.3402 1.00000 183 2.7432 1.00000 184 2.7432 1.00000 185 3.0157 1.00000 186 3.0157 1.00000 187 3.0895 1.00000 188 3.0895 1.00000 189 3.0895 1.00000 190 3.0895 1.00000 191 5.2767 1.00000 192 5.5308 1.00004 193 5.6870 1.00214 194 5.9621 1.02312 195 6.3181 0.01045 196 6.3181 0.01045 197 6.3181 0.01045 198 6.3181 0.01044 199 6.3200 0.00805 200 6.3200 0.00805 201 6.3200 0.00805 202 6.3200 0.00805 203 6.4489 -0.02973 204 6.4489 -0.02973 205 6.4489 -0.02973 206 6.4489 -0.02972 207 6.5187 -0.01438 208 6.5187 -0.01438 209 6.5187 -0.01438 210 6.5188 -0.01437 211 6.5971 -0.00408 212 6.5971 -0.00408 213 6.5971 -0.00408 214 6.5972 -0.00407 215 6.6833 -0.00065 216 6.6861 -0.00061 217 6.7247 -0.00023 218 6.7256 -0.00023 219 6.7272 -0.00022 220 6.7365 -0.00017 221 6.8763 -0.00000 222 6.9022 -0.00000 223 7.1358 -0.00000 224 7.3086 -0.00000 225 7.7098 -0.00000 226 7.8938 -0.00000 227 9.7333 -0.00000 228 13.0636 0.00000 229 14.2551 0.00000 230 14.2332 0.00000 231 18.7443 0.00000 232 20.3700 0.00000 k-point 37 : 0.0000 0.0000 0.0714 band No. band energies occupation 1 -53.5026 1.00000 2 -53.4878 1.00000 3 -53.4864 1.00000 4 -53.4844 1.00000 5 -53.4786 1.00000 6 -53.4758 1.00000 7 -53.4726 1.00000 8 -53.4715 1.00000 9 -53.4694 1.00000 10 -53.4672 1.00000 11 -53.4638 1.00000 12 -53.4561 1.00000 13 -30.0605 1.00000 14 -30.0021 1.00000 15 -30.0021 1.00000 16 -30.0021 1.00000 17 -30.0021 1.00000 18 -29.9505 1.00000 19 -29.9505 1.00000 20 -29.9505 1.00000 21 -29.9505 1.00000 22 -29.9085 1.00000 23 -29.8693 1.00000 24 -29.8502 1.00000 25 -29.8502 1.00000 26 -29.8502 1.00000 27 -29.8502 1.00000 28 -29.7123 1.00000 29 -29.6665 1.00000 30 -29.6665 1.00000 31 -29.6665 1.00000 32 -29.6665 1.00000 33 -29.6481 1.00000 34 -29.6481 1.00000 35 -29.6481 1.00000 36 -29.6481 1.00000 37 -29.6467 1.00000 38 -29.6467 1.00000 39 -29.6334 1.00000 40 -29.6334 1.00000 41 -29.6334 1.00000 42 -29.6334 1.00000 43 -29.6260 1.00000 44 -29.6260 1.00000 45 -29.6033 1.00000 46 -29.6033 1.00000 47 -29.6033 1.00000 48 -29.6033 1.00000 49 -29.5928 1.00000 50 -29.5928 1.00000 51 -29.5928 1.00000 52 -29.5928 1.00000 53 -29.5596 1.00000 54 -29.5596 1.00000 55 -29.5465 1.00000 56 -29.5465 1.00000 57 -29.5465 1.00000 58 -29.5465 1.00000 59 -29.5386 1.00000 60 -29.5386 1.00000 61 -14.4120 1.00000 62 -13.9284 1.00000 63 -13.8944 1.00000 64 -13.8944 1.00000 65 -13.8944 1.00000 66 -13.8944 1.00000 67 -13.8085 1.00000 68 -13.4362 1.00000 69 -13.3293 1.00000 70 -13.2544 1.00000 71 -13.2196 1.00000 72 -13.2196 1.00000 73 -13.2196 1.00000 74 -13.2196 1.00000 75 -13.2059 1.00000 76 -13.1243 1.00000 77 -13.1243 1.00000 78 -13.1243 1.00000 79 -13.1243 1.00000 80 -12.9786 1.00000 81 -12.9786 1.00000 82 -12.9786 1.00000 83 -12.9786 1.00000 84 -12.9752 1.00000 85 -12.9499 1.00000 86 -12.9499 1.00000 87 -12.9499 1.00000 88 -12.9499 1.00000 89 -12.8130 1.00000 90 -12.8130 1.00000 91 -12.8130 1.00000 92 -12.8130 1.00000 93 -1.2218 1.00000 94 -1.2218 1.00000 95 -1.2218 1.00000 96 -1.2218 1.00000 97 -1.1953 1.00000 98 -1.1953 1.00000 99 -1.1953 1.00000 100 -1.1953 1.00000 101 -1.0137 1.00000 102 -1.0137 1.00000 103 -1.0137 1.00000 104 -1.0137 1.00000 105 -1.0009 1.00000 106 -1.0009 1.00000 107 -1.0009 1.00000 108 -1.0009 1.00000 109 -0.7320 1.00000 110 -0.6222 1.00000 111 -0.6222 1.00000 112 -0.6222 1.00000 113 -0.6222 1.00000 114 -0.6147 1.00000 115 -0.6147 1.00000 116 -0.5426 1.00000 117 -0.5426 1.00000 118 -0.5426 1.00000 119 -0.5426 1.00000 120 -0.5322 1.00000 121 -0.5322 1.00000 122 -0.4943 1.00000 123 -0.4943 1.00000 124 -0.4943 1.00000 125 -0.4943 1.00000 126 -0.4870 1.00000 127 -0.4799 1.00000 128 -0.2234 1.00000 129 0.1261 1.00000 130 0.1261 1.00000 131 0.1261 1.00000 132 0.1261 1.00000 133 0.4985 1.00000 134 0.4985 1.00000 135 0.4985 1.00000 136 0.4985 1.00000 137 0.5388 1.00000 138 0.5388 1.00000 139 0.5388 1.00000 140 0.5388 1.00000 141 1.1011 1.00000 142 1.1011 1.00000 143 1.1011 1.00000 144 1.1011 1.00000 145 1.1372 1.00000 146 1.1372 1.00000 147 1.1503 1.00000 148 1.1503 1.00000 149 1.1503 1.00000 150 1.1503 1.00000 151 1.1640 1.00000 152 1.1748 1.00000 153 1.1748 1.00000 154 1.2279 1.00000 155 1.2279 1.00000 156 1.2279 1.00000 157 1.2279 1.00000 158 1.8007 1.00000 159 1.8276 1.00000 160 1.8984 1.00000 161 1.8984 1.00000 162 1.9140 1.00000 163 1.9140 1.00000 164 1.9140 1.00000 165 1.9140 1.00000 166 2.1197 1.00000 167 2.1197 1.00000 168 2.1197 1.00000 169 2.1197 1.00000 170 2.2821 1.00000 171 2.2821 1.00000 172 2.2821 1.00000 173 2.2821 1.00000 174 2.2891 1.00000 175 2.2891 1.00000 176 2.2891 1.00000 177 2.2891 1.00000 178 2.3586 1.00000 179 2.3586 1.00000 180 2.3657 1.00000 181 2.7181 1.00000 182 2.7181 1.00000 183 3.0221 1.00000 184 3.0221 1.00000 185 3.1134 1.00000 186 3.1134 1.00000 187 3.1134 1.00000 188 3.1134 1.00000 189 5.2705 1.00000 190 5.5692 1.00013 191 5.6478 1.00091 192 5.9692 1.01864 193 6.3017 0.03467 194 6.3017 0.03467 195 6.3017 0.03467 196 6.3017 0.03467 197 6.3477 -0.01858 198 6.3477 -0.01858 199 6.3477 -0.01858 200 6.3477 -0.01858 201 6.4165 -0.03486 202 6.4165 -0.03486 203 6.4165 -0.03486 204 6.4165 -0.03486 205 6.5237 -0.01344 206 6.5237 -0.01344 207 6.5237 -0.01344 208 6.5237 -0.01344 209 6.5988 -0.00395 210 6.5988 -0.00395 211 6.5988 -0.00395 212 6.5988 -0.00395 213 6.6797 -0.00071 214 6.6798 -0.00071 215 6.7399 -0.00016 216 6.7399 -0.00016 217 6.7399 -0.00016 218 6.7399 -0.00016 219 6.8843 -0.00000 220 6.8913 -0.00000 221 6.9550 -0.00000 222 7.0079 -0.00000 223 7.2175 -0.00000 224 7.2878 -0.00000 225 7.3533 -0.00000 226 7.3868 -0.00000 227 7.6096 -0.00000 228 7.8213 -0.00000 229 18.2531 0.00000 230 19.1808 0.00000 231 19.4418 0.00000 232 20.3287 0.00000 k-point 38 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -53.5028 1.00000 2 -53.4878 1.00000 3 -53.4878 1.00000 4 -53.4866 1.00000 5 -53.4819 1.00000 6 -53.4760 1.00000 7 -53.4745 1.00000 8 -53.4723 1.00000 9 -53.4723 1.00000 10 -53.4664 1.00000 11 -53.4621 1.00000 12 -53.4606 1.00000 13 -53.4606 1.00000 14 -53.4589 1.00000 15 -30.0615 1.00000 16 -30.0022 1.00000 17 -30.0022 1.00000 18 -30.0022 1.00000 19 -30.0022 1.00000 20 -29.9505 1.00000 21 -29.9505 1.00000 22 -29.9505 1.00000 23 -29.9505 1.00000 24 -29.8890 1.00000 25 -29.8890 1.00000 26 -29.8500 1.00000 27 -29.8500 1.00000 28 -29.8500 1.00000 29 -29.8500 1.00000 30 -29.7112 1.00000 31 -29.6665 1.00000 32 -29.6665 1.00000 33 -29.6665 1.00000 34 -29.6665 1.00000 35 -29.6488 1.00000 36 -29.6488 1.00000 37 -29.6488 1.00000 38 -29.6488 1.00000 39 -29.6469 1.00000 40 -29.6469 1.00000 41 -29.6334 1.00000 42 -29.6334 1.00000 43 -29.6334 1.00000 44 -29.6334 1.00000 45 -29.6256 1.00000 46 -29.6256 1.00000 47 -29.6028 1.00000 48 -29.6028 1.00000 49 -29.6028 1.00000 50 -29.6028 1.00000 51 -29.5928 1.00000 52 -29.5928 1.00000 53 -29.5928 1.00000 54 -29.5928 1.00000 55 -29.5599 1.00000 56 -29.5599 1.00000 57 -29.5465 1.00000 58 -29.5465 1.00000 59 -29.5465 1.00000 60 -29.5465 1.00000 61 -29.5383 1.00000 62 -29.5383 1.00000 63 -14.4155 1.00000 64 -13.8945 1.00000 65 -13.8945 1.00000 66 -13.8945 1.00000 67 -13.8945 1.00000 68 -13.8682 1.00000 69 -13.8682 1.00000 70 -13.4364 1.00000 71 -13.3269 1.00000 72 -13.2307 1.00000 73 -13.2307 1.00000 74 -13.2195 1.00000 75 -13.2195 1.00000 76 -13.2195 1.00000 77 -13.2195 1.00000 78 -13.1243 1.00000 79 -13.1243 1.00000 80 -13.1243 1.00000 81 -13.1243 1.00000 82 -12.9757 1.00000 83 -12.9757 1.00000 84 -12.9757 1.00000 85 -12.9757 1.00000 86 -12.9732 1.00000 87 -12.9528 1.00000 88 -12.9528 1.00000 89 -12.9528 1.00000 90 -12.9528 1.00000 91 -12.8130 1.00000 92 -12.8130 1.00000 93 -12.8130 1.00000 94 -12.8130 1.00000 95 -1.2218 1.00000 96 -1.2218 1.00000 97 -1.2218 1.00000 98 -1.2218 1.00000 99 -1.1989 1.00000 100 -1.1989 1.00000 101 -1.1989 1.00000 102 -1.1989 1.00000 103 -1.0128 1.00000 104 -1.0128 1.00000 105 -1.0128 1.00000 106 -1.0128 1.00000 107 -0.9998 1.00000 108 -0.9998 1.00000 109 -0.9998 1.00000 110 -0.9998 1.00000 111 -0.7362 1.00000 112 -0.6277 1.00000 113 -0.6277 1.00000 114 -0.6277 1.00000 115 -0.6277 1.00000 116 -0.6157 1.00000 117 -0.6157 1.00000 118 -0.5427 1.00000 119 -0.5427 1.00000 120 -0.5427 1.00000 121 -0.5427 1.00000 122 -0.5310 1.00000 123 -0.5310 1.00000 124 -0.4944 1.00000 125 -0.4944 1.00000 126 -0.4944 1.00000 127 -0.4944 1.00000 128 -0.4827 1.00000 129 -0.4827 1.00000 130 -0.2153 1.00000 131 0.1518 1.00000 132 0.1518 1.00000 133 0.1518 1.00000 134 0.1518 1.00000 135 0.5089 1.00000 136 0.5089 1.00000 137 0.5089 1.00000 138 0.5089 1.00000 139 0.5247 1.00000 140 0.5247 1.00000 141 0.5247 1.00000 142 0.5247 1.00000 143 1.1041 1.00000 144 1.1041 1.00000 145 1.1041 1.00000 146 1.1041 1.00000 147 1.1198 1.00000 148 1.1198 1.00000 149 1.1198 1.00000 150 1.1198 1.00000 151 1.1368 1.00000 152 1.1368 1.00000 153 1.1511 1.00000 154 1.1754 1.00000 155 1.1754 1.00000 156 1.2249 1.00000 157 1.2249 1.00000 158 1.2249 1.00000 159 1.2249 1.00000 160 1.8142 1.00000 161 1.8142 1.00000 162 1.8940 1.00000 163 1.8940 1.00000 164 1.9997 1.00000 165 1.9997 1.00000 166 1.9997 1.00000 167 1.9997 1.00000 168 2.0505 1.00000 169 2.0505 1.00000 170 2.0505 1.00000 171 2.0505 1.00000 172 2.2797 1.00000 173 2.2797 1.00000 174 2.2797 1.00000 175 2.2797 1.00000 176 2.2822 1.00000 177 2.2822 1.00000 178 2.2822 1.00000 179 2.2822 1.00000 180 2.3699 1.00000 181 2.3699 1.00000 182 2.3744 1.00000 183 2.7086 1.00000 184 2.7086 1.00000 185 3.0243 1.00000 186 3.0243 1.00000 187 3.1218 1.00000 188 3.1218 1.00000 189 3.1218 1.00000 190 3.1218 1.00000 191 5.2684 1.00000 192 5.6084 1.00035 193 5.6084 1.00035 194 5.9715 1.01694 195 6.2954 0.04557 196 6.2954 0.04557 197 6.2954 0.04557 198 6.2954 0.04557 199 6.3723 -0.03089 200 6.3723 -0.03089 201 6.3723 -0.03089 202 6.3723 -0.03089 203 6.3909 -0.03480 204 6.3909 -0.03480 205 6.3909 -0.03480 206 6.3909 -0.03480 207 6.5256 -0.01310 208 6.5256 -0.01310 209 6.5256 -0.01310 210 6.5256 -0.01310 211 6.5994 -0.00391 212 6.5994 -0.00391 213 6.5994 -0.00391 214 6.5994 -0.00391 215 6.6787 -0.00073 216 6.6793 -0.00072 217 6.7450 -0.00014 218 6.7450 -0.00014 219 6.7451 -0.00013 220 6.7465 -0.00013 221 6.9033 -0.00000 222 6.9135 -0.00000 223 6.9346 -0.00000 224 7.0144 -0.00000 225 7.2737 -0.00000 226 7.3611 -0.00000 227 7.4429 -0.00000 228 7.7211 -0.00000 229 9.9069 -0.00000 230 14.3289 0.00000 231 18.8962 0.00000 232 19.2521 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line soft charge-density along one line, spin component 2 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -2.804 -22.839 0.000 0.000 -0.000 -0.000 -0.000 0.000 -22.839 10.400 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -25.776 0.000 -0.000 9.441 -0.000 0.000 0.000 0.000 0.000 -25.873 0.000 -0.000 9.502 -0.000 -0.000 -0.000 -0.000 0.000 -25.776 0.000 -0.000 9.441 -0.000 0.000 9.441 -0.000 0.000 5.435 0.000 -0.000 -0.000 0.000 -0.000 9.502 -0.000 0.000 5.404 0.000 0.000 -0.000 0.000 -0.000 9.441 -0.000 0.000 5.435 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.003 0.000 0.000 -0.002 -0.000 -0.000 -0.044 -0.004 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.003 -0.000 0.000 0.002 -0.000 -0.000 -0.000 -0.003 -0.000 0.000 0.002 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.004 0.000 0.000 -0.003 -0.000 -0.000 -0.054 -0.004 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.004 -0.000 0.000 0.003 -0.000 -0.000 -0.000 -0.004 -0.000 0.000 0.003 0.000 pseudopotential strength for first ion, spin component: 2 -2.860 -22.685 0.000 0.000 -0.000 -0.000 -0.000 0.000 -22.685 10.275 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -25.608 0.000 -0.000 9.323 -0.000 0.000 0.000 0.000 0.000 -25.778 0.000 -0.000 9.435 -0.000 -0.000 -0.000 -0.000 0.000 -25.608 0.000 -0.000 9.323 -0.000 0.000 9.323 -0.000 0.000 5.488 0.000 -0.000 -0.000 0.000 -0.000 9.435 -0.000 0.000 5.437 0.000 0.000 -0.000 0.000 -0.000 9.323 -0.000 0.000 5.488 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.004 0.000 0.000 -0.003 -0.000 -0.000 -0.076 -0.010 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.004 -0.000 0.000 0.003 -0.000 -0.000 -0.000 -0.004 -0.000 0.000 0.003 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.005 0.000 0.000 -0.003 -0.000 -0.000 -0.094 -0.011 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.005 -0.000 0.000 0.003 -0.000 -0.000 -0.000 -0.005 -0.000 0.000 0.003 0.000 total augmentation occupancy for first ion, spin component: 1 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 total augmentation occupancy for first ion, spin component: 2 0.045 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.023 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.045 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.014 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.014 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.014 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.014 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.014 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- CHARGE: cpu time 1.4798: real time 1.4799 FORLOC: cpu time 0.0097: real time 0.0097 FORNL : cpu time 41.0361: real time 41.0498 FORCOR: cpu time 0.2336: real time 0.2355 FORHAR: cpu time 0.0141: real time 0.0144 OFIELD: cpu time 0.0004: real time 0.0004 --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -10.60882 E6 (eV) : -6.3963 E8 (eV) : -4.2125 % E8 : 39.71 FORVDW: cpu time 0.7432: real time 0.7460 VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 550.00 volume of cell : 556.15 direct lattice vectors reciprocal lattice vectors 7.622857940 0.000000000 0.000000000 0.131184394 0.000000000 0.000000000 0.000000000 7.622857940 0.000000000 0.000000000 0.131184394 0.000000000 0.000000000 0.000000000 9.571029410 0.000000000 0.000000000 0.104481969 length of vectors 7.622857940 7.622857940 9.571029410 0.131184394 0.131184394 0.104481969 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.658E+00 0.804E-01 -.157E+01 -.804E-13 0.789E-13 0.000E+00 0.200E-01 -.173E-02 -.811E-02 0.665E+00 -.512E-01 0.134E+01 -.214E+01 -.378E+00 0.533E+01 -.186E-13 0.346E-13 -.604E-13 -.123E-02 0.110E-02 -.158E-02 0.211E+01 0.362E+00 -.506E+01 -.649E+00 0.233E+00 -.106E+01 -.462E-13 0.249E-13 -.711E-14 0.271E-01 -.198E-01 0.169E-01 0.640E+00 -.235E+00 0.855E+00 0.631E-01 -.291E+01 -.251E+01 -.604E-13 0.506E-13 0.728E-13 -.670E-02 0.738E-02 -.732E-03 -.470E-01 0.286E+01 0.268E+01 0.871E+00 -.528E+00 -.906E+00 -.110E-12 0.509E-13 -.568E-13 0.268E-01 -.124E-01 -.873E-02 -.807E+00 0.518E+00 0.735E+00 0.204E+01 -.682E-01 0.533E+01 -.141E-13 0.551E-13 0.195E-13 -.299E-01 0.539E-02 -.406E-02 -.204E+01 0.781E-01 -.505E+01 0.749E+00 -.373E+00 -.102E+01 -.391E-13 0.355E-13 -.711E-14 0.860E-02 -.247E-01 -.176E-01 -.698E+00 0.321E+00 0.812E+00 -.128E+00 -.964E+00 -.900E+00 -.853E-13 0.862E-13 -.142E-13 -.215E-01 0.150E-02 0.149E-01 0.895E-01 0.953E+00 0.110E+01 -.221E+00 -.990E-01 -.116E+01 -.999E-13 -.321E-13 0.284E-13 0.109E-01 -.154E-02 0.105E-01 0.245E+00 0.653E-01 0.953E+00 -.410E+00 0.331E+00 0.254E+01 -.499E-13 0.311E-13 0.302E-13 -.304E-01 -.144E-02 0.335E-02 0.372E+00 -.333E+00 -.232E+01 0.141E+00 -.266E+00 -.168E+01 -.675E-13 0.533E-13 -.568E-13 0.275E-01 -.178E-02 -.985E-03 -.106E+00 0.256E+00 0.143E+01 -.181E-01 0.290E+01 -.199E+01 -.853E-13 0.602E-13 0.000E+00 -.109E-01 0.270E-01 -.221E-01 0.116E-01 -.285E+01 0.216E+01 0.335E+00 0.459E+00 -.836E+00 -.121E-12 0.355E-13 -.284E-13 0.155E-01 -.701E-02 0.129E-01 -.319E+00 -.466E+00 0.641E+00 0.263E+00 0.939E-01 0.235E+01 -.357E-13 0.888E-14 0.266E-13 -.416E-01 0.118E-02 0.194E-02 -.278E+00 -.997E-01 -.216E+01 0.216E-02 0.264E+00 -.152E+01 -.568E-13 0.497E-13 -.355E-13 0.155E-01 0.776E-03 -.951E-03 0.559E-02 -.242E+00 0.130E+01 -.667E-01 0.105E+01 -.439E+00 -.568E-13 0.283E-13 -.284E-13 -.188E-02 -.349E-02 -.120E-01 0.492E-01 -.102E+01 0.629E+00 -.376E+00 -.231E+00 -.106E+03 0.105E-12 0.566E-14 0.109E+03 0.581E-02 0.138E-02 -.654E+01 0.334E+00 0.234E+00 0.440E+01 -.519E+00 0.417E+00 -.104E+03 -.250E-13 -.260E-13 0.109E+03 0.482E-01 0.159E-01 -.636E+01 0.464E+00 -.382E+00 0.202E+01 -.313E+00 -.780E+00 0.105E+03 -.582E-14 -.693E-13 -.109E+03 0.222E-01 -.191E-01 0.633E+01 0.293E+00 0.780E+00 -.334E+01 -.986E+00 -.332E-01 0.112E+03 0.977E-13 -.115E-13 -.109E+03 -.375E-01 -.293E-01 0.654E+01 0.993E+00 0.567E-01 -.982E+01 -.584E+01 0.374E-01 -.103E+03 0.930E-13 -.107E-13 0.109E+03 -.612E-03 -.316E-01 -.654E+01 0.570E+01 0.835E-02 0.150E+01 -.529E-01 0.681E+00 -.112E+03 -.355E-13 -.782E-13 0.109E+03 -.166E-01 0.112E-01 -.634E+01 0.573E-01 -.672E+00 0.968E+01 -.973E-01 -.722E+01 0.105E+03 -.258E-13 -.151E-13 -.109E+03 0.385E-02 -.145E-01 0.634E+01 0.945E-01 0.705E+01 -.273E+01 -.841E+00 -.608E+00 0.103E+03 0.802E-13 -.825E-14 -.109E+03 -.394E-01 0.945E-02 0.658E+01 0.872E+00 0.594E+00 -.178E+01 0.236E+00 -.864E-01 -.106E+03 0.130E-12 -.234E-13 0.109E+03 0.140E-01 -.143E-01 -.656E+01 -.256E+00 0.108E+00 0.381E+01 0.442E+00 -.834E+00 -.104E+03 -.355E-13 -.497E-13 0.109E+03 -.366E-01 -.144E-01 -.636E+01 -.426E+00 0.824E+00 0.208E+01 0.338E+00 -.440E+00 0.106E+03 -.310E-13 -.533E-13 -.109E+03 -.209E-01 -.866E-02 0.634E+01 -.294E+00 0.446E+00 -.416E+01 0.981E+00 -.117E+00 0.106E+03 0.417E-13 -.338E-13 -.109E+03 0.660E-02 0.341E-02 0.657E+01 -.983E+00 0.114E+00 -.469E+01 0.579E+01 -.375E-02 -.104E+03 0.924E-13 0.355E-13 0.109E+03 0.259E-01 0.311E-01 -.655E+01 -.568E+01 -.666E-02 0.230E+01 0.221E-03 0.294E-01 -.107E+03 -.497E-13 0.284E-13 0.109E+03 0.293E-02 -.251E-02 -.634E+01 -.301E-01 -.445E-03 0.476E+01 0.149E+00 -.482E+00 0.105E+03 -.231E-13 -.375E-13 -.109E+03 0.542E-02 -.886E-02 0.633E+01 -.121E+00 0.511E+00 -.318E+01 0.946E+00 -.655E+00 0.104E+03 0.969E-13 0.191E-13 -.109E+03 -.770E-02 -.652E-02 0.654E+01 -.928E+00 0.660E+00 -.205E+01 -.379E-01 0.210E+00 -.105E+03 0.135E-12 -.355E-14 0.109E+03 0.161E-01 0.117E-01 -.654E+01 0.271E-01 -.218E+00 0.342E+01 -.461E+00 -.439E+00 -.105E+03 -.154E-13 -.718E-13 0.109E+03 0.173E-01 0.317E-01 -.633E+01 0.430E+00 0.399E+00 0.273E+01 -.174E+00 0.860E+00 0.106E+03 0.509E-14 -.444E-14 -.109E+03 0.932E-02 -.226E-01 0.633E+01 0.174E+00 -.831E+00 -.399E+01 0.274E+00 0.609E-01 0.105E+03 0.737E-13 0.115E-13 -.109E+03 -.407E-01 0.256E-01 0.654E+01 -.231E+00 -.672E-01 -.342E+01 0.707E+00 -.118E-01 -.105E+03 0.119E-12 -.480E-13 0.109E+03 0.401E-01 0.108E-01 -.655E+01 -.733E+00 -.335E-02 0.368E+01 -.389E-01 -.723E+00 -.105E+03 -.426E-13 -.426E-13 0.109E+03 -.487E-02 0.381E-01 -.634E+01 0.302E-03 0.686E+00 0.343E+01 -.660E-01 0.723E+01 0.104E+03 -.355E-13 -.764E-13 -.109E+03 -.401E-02 -.177E-01 0.637E+01 0.754E-01 -.706E+01 -.203E+01 -.195E+00 0.582E+00 0.105E+03 0.693E-13 -.195E-16 -.109E+03 -.349E-01 -.734E-02 0.654E+01 0.209E+00 -.593E+00 -.273E+01 -.267E-01 0.137E+00 -.105E+03 0.128E-12 0.249E-13 0.109E+03 0.207E-01 0.115E-01 -.652E+01 0.893E-02 -.140E+00 0.350E+01 0.393E+00 0.788E+00 -.105E+03 -.337E-13 -.674E-13 0.109E+03 0.183E-02 0.291E-01 -.635E+01 -.399E+00 -.794E+00 0.252E+01 0.216E+00 0.517E+00 0.106E+03 -.329E-13 0.000E+00 -.109E+03 -.358E-02 -.769E-02 0.632E+01 -.200E+00 -.491E+00 -.378E+01 -.146E+00 0.115E+00 0.106E+03 0.702E-13 -.888E-15 -.109E+03 -.266E-01 -.289E-02 0.656E+01 0.177E+00 -.110E+00 -.428E+01 -.797E+00 -.488E-01 -.105E+03 0.924E-13 -.249E-13 0.109E+03 0.254E-01 0.154E-01 -.657E+01 0.781E+00 0.249E-01 0.350E+01 -.111E+00 -.359E-01 -.106E+03 -.639E-13 -.782E-13 0.109E+03 0.342E-02 0.194E-01 -.632E+01 0.746E-01 0.900E-02 0.443E+01 0.131E+00 0.564E+00 0.105E+03 -.284E-13 0.497E-13 -.109E+03 -.234E-02 0.721E-02 0.635E+01 -.105E+00 -.556E+00 -.307E+01 0.243E+00 0.641E+00 0.104E+03 0.355E-13 0.702E-14 -.109E+03 -.316E-02 -.156E-01 0.653E+01 -.234E+00 -.646E+00 -.268E+01 ----------------------------------------------------------------------------------------------- -.556E-01 -.591E-01 -.115E+00 -.460E-13 -.121E-14 -.568E-13 -.249E-02 0.199E-01 0.153E-01 0.341E-01 0.592E-01 0.977E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.90571 1.90571 4.78551 0.027674 0.026982 -0.232931 1.90571 0.00000 7.17827 -0.031329 -0.015304 0.273525 0.00000 0.00000 0.00000 0.019220 -0.022418 -0.185766 0.00000 1.90571 2.39276 0.009943 -0.047363 0.164375 5.71714 1.90571 4.78551 0.091393 -0.023659 -0.180025 5.71714 0.00000 7.17827 -0.032765 0.014866 0.269150 3.81143 0.00000 0.00000 0.059621 -0.077550 -0.220923 3.81143 1.90571 2.39276 -0.059159 -0.010649 0.214845 1.90571 5.71714 4.78551 0.035300 -0.035623 -0.199531 1.90571 3.81143 7.17827 -0.067731 -0.003550 0.225438 0.00000 3.81143 0.00000 0.063193 -0.012472 -0.246332 0.00000 5.71714 2.39276 -0.016865 0.081870 0.149315 5.71714 5.71714 4.78551 0.031805 -0.014392 -0.181575 5.71714 3.81143 7.17827 -0.055383 -0.005043 0.192717 3.81143 3.81143 0.00000 0.023730 0.022014 -0.218445 3.81143 5.71714 2.39276 -0.018922 0.029913 0.177300 0.00000 1.90571 4.38790 -0.035580 0.003138 0.279037 1.90571 1.90571 6.78065 -0.005849 0.050762 0.226877 1.90571 0.00000 5.18313 0.002270 -0.020096 -0.246331 0.00000 0.00000 7.57589 -0.030772 -0.006154 -0.193826 1.90571 0.00000 9.17341 -0.138639 0.013712 0.357170 0.00000 0.00000 1.99514 -0.011626 0.020462 0.147840 0.00000 1.90571 0.39762 0.001479 -0.184939 -0.245064 1.90571 1.90571 2.79038 -0.007975 -0.005368 -0.310457 3.81143 1.90571 4.38790 -0.006346 0.006889 0.300803 5.71714 1.90571 6.78065 -0.020574 -0.025620 0.234748 5.71714 0.00000 5.18313 0.023432 -0.002879 -0.212065 3.81143 0.00000 7.57589 0.005856 0.000029 -0.309201 5.71714 0.00000 9.17341 0.135118 0.020297 0.321796 3.81143 0.00000 1.99514 -0.026404 0.026043 0.210101 3.81143 1.90571 0.39762 0.034518 0.019466 -0.245885 5.71714 1.90571 2.79038 0.010733 -0.001904 -0.296030 0.00000 5.71714 4.38790 0.005844 0.003597 0.298665 1.90571 5.71714 6.78065 -0.012970 -0.008696 0.233314 1.90571 3.81143 5.18313 0.009948 0.006350 -0.234658 0.00000 3.81143 7.57589 0.003503 0.018937 -0.306366 1.90571 3.81143 9.17341 0.014968 -0.004785 0.270798 0.00000 3.81143 1.99514 -0.042938 0.001160 0.250786 0.00000 5.71714 0.39762 0.005909 0.153600 -0.259953 1.90571 5.71714 2.79038 -0.020339 -0.018581 -0.287953 3.81143 5.71714 4.38790 0.003471 0.007903 0.306844 5.71714 5.71714 6.78065 -0.002993 0.022266 0.265904 5.71714 3.81143 5.18313 0.013606 0.017429 -0.241336 3.81143 3.81143 7.57589 0.004811 0.002321 -0.299833 5.71714 3.81143 9.17341 0.009740 -0.008910 0.298299 3.81143 3.81143 1.99514 -0.032470 -0.007859 0.246510 3.81143 5.71714 0.39762 0.024559 0.015426 -0.240341 5.71714 5.71714 2.79038 0.005985 -0.021619 -0.321328 ----------------------------------------------------------------------------------- total drift: -0.024058 0.019987 -0.001724 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -97.1590826273 eV energy without entropy= -97.1327642344 energy(sigma->0) = -97.15030983 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.2531: real time 0.2531 -------------------------------------------------------------------------------------------------------- LOOP+: cpu time 5123.2916: real time 5126.4359 4ORBIT: cpu time 0.0000: real time 0.0000 volume of typ 1: 36.7 % volume of typ 2: 9.4 % total charge # of ion s p d tot ------------------------------------------ 1 1.921 6.550 3.083 11.554 2 1.904 6.551 3.100 11.555 3 2.250 6.550 3.079 11.879 4 1.969 6.550 3.092 11.610 5 1.928 6.550 3.088 11.566 6 1.956 6.551 3.093 11.600 7 1.952 6.551 3.089 11.592 8 1.939 6.550 3.095 11.584 9 1.953 6.551 3.091 11.594 10 1.954 6.551 3.093 11.598 11 1.889 6.550 3.093 11.531 12 1.935 6.551 3.088 11.573 13 1.950 6.551 3.087 11.589 14 1.937 6.551 3.095 11.582 15 1.956 6.551 3.097 11.604 16 1.937 6.551 3.093 11.580 17 1.262 2.650 0.005 3.917 18 1.261 2.639 0.005 3.905 19 1.261 2.636 0.005 3.902 20 1.262 2.646 0.005 3.913 21 1.262 2.648 0.005 3.915 22 1.261 2.632 0.005 3.897 23 1.261 2.636 0.005 3.901 24 1.262 2.654 0.005 3.921 25 1.262 2.646 0.005 3.913 26 1.261 2.640 0.005 3.905 27 1.261 2.642 0.005 3.907 28 1.262 2.651 0.005 3.918 29 1.262 2.654 0.005 3.921 30 1.261 2.641 0.005 3.907 31 1.261 2.634 0.005 3.899 32 1.262 2.650 0.005 3.917 33 1.262 2.652 0.005 3.918 34 1.261 2.638 0.005 3.904 35 1.261 2.639 0.005 3.905 36 1.262 2.654 0.005 3.921 37 1.262 2.653 0.005 3.920 38 1.261 2.634 0.005 3.900 39 1.261 2.635 0.005 3.901 40 1.262 2.650 0.005 3.917 41 1.262 2.652 0.005 3.919 42 1.261 2.635 0.005 3.901 43 1.261 2.641 0.005 3.907 44 1.262 2.650 0.005 3.917 45 1.262 2.653 0.005 3.919 46 1.261 2.635 0.005 3.901 47 1.261 2.640 0.005 3.906 48 1.262 2.649 0.005 3.916 -------------------------------------------------- tot 71.69 189.42 49.61 310.72 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.043 0.017 0.446 0.420 2 -0.021 0.017 0.454 0.450 3 0.001 0.017 0.451 0.469 4 -0.045 0.017 0.465 0.437 5 0.041 0.017 0.447 0.505 6 0.001 0.016 0.446 0.463 7 -0.020 0.016 0.453 0.448 8 -0.020 0.016 0.459 0.454 9 -0.032 0.016 0.449 0.434 10 -0.001 0.017 0.455 0.471 11 -0.005 0.017 0.454 0.466 12 -0.052 0.016 0.457 0.421 13 -0.011 0.016 0.448 0.454 14 -0.030 0.017 0.447 0.433 15 -0.027 0.016 0.466 0.455 16 -0.011 0.016 0.458 0.463 17 0.000 0.079 0.001 0.080 18 -0.000 0.089 0.001 0.089 19 -0.000 0.088 0.001 0.089 20 0.000 0.081 0.001 0.082 21 0.000 0.081 0.001 0.082 22 -0.000 0.085 0.001 0.086 23 0.000 0.084 0.001 0.085 24 0.000 0.076 0.001 0.077 25 0.000 0.078 0.001 0.079 26 -0.000 0.089 0.001 0.090 27 -0.000 0.083 0.001 0.083 28 0.000 0.083 0.001 0.084 29 0.000 0.078 0.001 0.079 30 -0.000 0.077 0.001 0.078 31 -0.000 0.085 0.001 0.085 32 0.000 0.075 0.001 0.076 33 0.000 0.073 0.001 0.074 34 -0.000 0.091 0.001 0.091 35 -0.000 0.086 0.001 0.087 36 0.000 0.080 0.001 0.081 37 0.000 0.077 0.001 0.077 38 0.000 0.083 0.001 0.084 39 -0.000 0.088 0.001 0.088 40 0.000 0.076 0.001 0.077 41 0.000 0.078 0.001 0.079 42 -0.000 0.087 0.001 0.087 43 -0.000 0.083 0.001 0.084 44 0.000 0.079 0.001 0.080 45 0.000 0.079 0.001 0.080 46 -0.000 0.084 0.001 0.085 47 -0.000 0.081 0.001 0.081 48 0.000 0.077 0.001 0.078 -------------------------------------------------- tot -0.27 2.88 7.28 9.88 total amount of memory used by VASP MPI-rank0 170216. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 32231. kBytes fftplans : 3829. kBytes grid : 3477. kBytes one-center: 248. kBytes wavefun : 100431. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5172.566 User time (sec): 5132.019 System time (sec): 40.547 Elapsed time (sec): 5176.165 Maximum memory used (kb): 280384. Average memory used (kb): 0. Minor page faults: 82856 Major page faults: 0 Voluntary context switches: 3444