vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.04.06 20:26:39 running 96 mpi-ranks, on 2 nodes distrk: each k-point on 96 cores, 1 groups distr: one band on NCORE= 12 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: LPLANE = .TRUE. NCORE = 8 NPAR = 8 LSCALU = .FALSE. NSIM = 4 SYSTEM = Bulk_VBiO4_sp PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 NELMIN = 2 EDIFF = 1.0e-08 VOSKOWN = 1 NWRITE = 1 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 1 NBANDS = 480 ICHARG = 1 LWAVE = .FALSE. LCHARG = .TRUE. ADDGRID = .TRUE. LAECHG = .TRUE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. NGX = 36 NGY = 36 NGZ = 80 RWIGS = 1.34 1.46 0.73 NPAR = 96 POTCAR: PAW_PBE V_sv 02Aug2007 POTCAR: PAW_PBE Bi_d 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The value NCORE = 8 specified in the INCAR file was overwritten, | | because it was not compatible with the 96 processes available: | | NCORE = 12 | | was used instead, please check that this makes sense for your | | machine. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE V_sv 02Aug2007 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 Bi_d 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE 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 <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, 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 V_sv 02Aug2007 : energy of atom 1 EATOM=-1952.1149 kinetic energy error for atom= 0.0322 (will be added to EATOM!!) PAW_PBE Bi_d 06Sep2000 : energy of atom 2 EATOM=-1959.2045 kinetic energy error for atom= 0.0072 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) POSCAR: Bulk_VBiO4_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 0.500 0.500 0.000- 14 1.73 16 1.73 17 1.73 20 1.73 2 0.500 0.000 0.250- 10 1.73 11 1.73 13 1.73 15 1.73 3 0.000 0.000 0.500- 9 1.73 12 1.73 22 1.73 24 1.73 4 0.000 0.500 0.750- 18 1.73 19 1.73 21 1.73 23 1.73 5 0.000 0.000 0.000- 14 2.41 16 2.41 17 2.41 20 2.41 10 2.44 11 2.44 21 2.44 23 2.44 6 0.000 0.500 0.250- 10 2.41 11 2.41 13 2.41 15 2.41 9 2.44 14 2.44 12 2.44 16 2.44 7 0.500 0.500 0.500- 9 2.41 12 2.41 22 2.41 24 2.41 18 2.44 19 2.44 13 2.44 15 2.44 8 0.500 0.000 0.750- 18 2.41 19 2.41 21 2.41 23 2.41 17 2.44 22 2.44 20 2.44 24 2.44 9 0.142 0.750 0.420- 3 1.73 7 2.41 6 2.44 10 0.750 0.142 0.170- 2 1.73 6 2.41 5 2.44 11 0.250 0.858 0.170- 2 1.73 6 2.41 5 2.44 12 0.858 0.250 0.420- 3 1.73 7 2.41 6 2.44 13 0.642 0.750 0.330- 2 1.73 6 2.41 7 2.44 14 0.750 0.642 0.080- 1 1.73 5 2.41 6 2.44 15 0.358 0.250 0.330- 2 1.73 6 2.41 7 2.44 16 0.250 0.358 0.080- 1 1.73 5 2.41 6 2.44 17 0.642 0.250 0.920- 1 1.73 5 2.41 8 2.44 18 0.250 0.642 0.670- 4 1.73 8 2.41 7 2.44 19 0.750 0.358 0.670- 4 1.73 8 2.41 7 2.44 20 0.358 0.750 0.920- 1 1.73 5 2.41 8 2.44 21 0.142 0.250 0.830- 4 1.73 8 2.41 5 2.44 22 0.250 0.142 0.580- 3 1.73 7 2.41 8 2.44 23 0.858 0.750 0.830- 4 1.73 8 2.41 5 2.44 24 0.750 0.858 0.580- 3 1.73 7 2.41 8 2.44 LATTYP: Found a simple tetragonal cell. ALAT = 5.0881869800 C/A-ratio = 2.2602012024 Lattice vectors: A1 = ( 5.0881869800, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 5.0881869800, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 11.5003263300) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a body centered tetragonal cell. ALAT = 5.0881869800 C/A-ratio = 2.2602012024 Lattice vectors: A1 = ( 2.5440934900, -2.5440934900, -5.7501631650) A2 = ( -2.5440934900, 2.5440934900, -5.7501631650) A3 = ( 2.5440934900, 2.5440934900, 5.7501631650) 2 primitive cells build up your supercell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 4 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry S_4 . The point group associated with its full space group is C_4h. Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a body centered tetragonal cell. ALAT = 5.0881869800 C/A-ratio = 2.2602012024 Lattice vectors: A1 = ( 2.5440934900, -2.5440934900, -5.7501631650) A2 = ( -2.5440934900, 2.5440934900, -5.7501631650) A3 = ( 2.5440934900, 2.5440934900, 5.7501631650) 2 primitive cells build up your supercell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 4 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry S_4 . The point group associated with its full space group is C_4h. Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a body centered tetragonal cell. ALAT = 5.0881869800 C/A-ratio = 2.2602012024 Lattice vectors: A1 = ( 2.5440934900, -2.5440934900, -5.7501631650) A2 = ( -2.5440934900, 2.5440934900, -5.7501631650) A3 = ( 2.5440934900, 2.5440934900, 5.7501631650) 2 primitive cells build up your supercell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 4 operations were pure point group operations) out of a pool of 16 trial point group operations. The overall configuration has the point symmetry S_4 . The point group associated with its full space group is C_4h. Subroutine INISYM returns: Found 8 space group operations (whereof 4 operations are pure point group operations), and found 2 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 148.8697 direct lattice vectors reciprocal lattice vectors 2.544093490 -2.544093490 -5.750163165 0.196533658 0.000000000 -0.086954054 -2.544093490 2.544093490 -5.750163165 0.000000000 0.196533658 -0.086954054 2.544093490 2.544093490 5.750163165 0.196533658 0.196533658 0.000000000 length of vectors 6.783008167 6.783008167 6.783008167 0.214910415 0.214910415 0.277940565 position of ions in fractional coordinates (direct lattice) 0.500000000 0.500000000 0.000000000 0.250000000 0.750000000 0.500000000 0.000000000 0.000000000 0.000000000 0.750000000 0.250000000 0.500000000 0.721810350 0.330241720 0.891513030 0.580297320 0.971810350 0.891568630 0.080241720 0.688728690 0.108431370 0.438728690 0.830297320 0.108486970 0.311271310 0.419702680 0.391513030 0.669758280 0.561271310 0.391568630 0.028189650 0.919758280 0.608486970 0.169702680 0.278189650 0.608431370 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 7 4 6 5 17 6 18 7 19 8 20 9 13 10 14 11 15 12 16 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 5 5 3 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.039306732 0.000000000 0.000000000 0.200000000 0.000000000 0.000000000 0.000000000 0.039306732 0.000000000 0.000000000 0.200000000 0.000000000 0.000000000 0.000000000 0.028984685 0.000000000 0.000000000 0.333333333 Length of vectors 0.039306732 0.039306732 0.028984685 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 14 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.200000 0.000000 0.000000 4.000000 0.400000 0.000000 0.000000 4.000000 0.200000 0.200000 0.000000 4.000000 0.400000 0.200000 0.000000 4.000000 -0.400000 0.200000 0.000000 4.000000 0.400000 0.400000 0.000000 4.000000 0.000000 0.000000 0.333333 2.000000 0.200000 0.000000 0.333333 8.000000 0.400000 0.000000 0.333333 8.000000 0.200000 0.200000 0.333333 8.000000 0.400000 0.200000 0.333333 8.000000 -0.400000 0.200000 -0.333333 8.000000 0.400000 0.400000 0.333333 8.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.039307 0.000000 0.000000 4.000000 0.078613 0.000000 0.000000 4.000000 0.039307 0.039307 0.000000 4.000000 0.078613 0.039307 0.000000 4.000000 -0.078613 0.039307 0.000000 4.000000 0.078613 0.078613 0.000000 4.000000 0.000000 0.000000 0.028985 2.000000 0.039307 0.000000 0.028985 8.000000 0.078613 0.000000 0.028985 8.000000 0.039307 0.039307 0.028985 8.000000 0.078613 0.039307 0.028985 8.000000 -0.078613 0.039307 -0.028985 8.000000 0.078613 0.078613 0.028985 8.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 480 number of dos NEDOS = 301 number of ions NIONS = 24 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 103680 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 123300 dimension x,y,z NGX = 36 NGY = 36 NGZ = 80 dimension x,y,z NGXF= 72 NGYF= 72 NGZF= 160 support grid NGXF= 144 NGYF= 144 NGZF= 320 ions per type = 4 4 16 NGX,Y,Z is equivalent to a cutoff of 11.76, 11.76, 11.56 a.u. NGXF,Y,Z is equivalent to a cutoff of 23.52, 23.52, 23.13 a.u. Based on PREC, I would recommend the following setting: dimension x,y,z NGX = 28 NGY = 28 NGZ = 56 SYSTEM = Bulk_VBiO4_sp POSCAR = Bulk_VBiO4_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 = 1 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 Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 8.30 8.30 18.75*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps EDIFF = 0.1E-07 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 0.00000 Ionic relaxation EDIFFG = 0.1E-06 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.592E-27a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 50.94208.98 16.00 Ionic Valenz ZVAL = 13.00 15.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.34 1.46 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 208.0000 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; METHOD = LEGACY ISMEAR = 0; SIGMA = 0.05 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 = 0.52E-11 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 12.41 83.72 Fermi-wavevector in a.u.,A,eV,Ry = 1.452615 2.745044 28.709520 2.110090 Thomas-Fermi vector in A = 2.569976 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = T write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 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 LIBXC = F Libxc 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 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 Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid 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 LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated 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 modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 376 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 297.74 direct lattice vectors reciprocal lattice vectors 5.088186980 0.000000000 0.000000000 0.196533658 0.000000000 0.000000000 0.000000000 5.088186980 0.000000000 0.000000000 0.196533658 0.000000000 0.000000000 0.000000000 11.500326330 0.000000000 0.000000000 0.086954054 length of vectors 5.088186980 5.088186980 11.500326330 0.196533658 0.196533658 0.086954054 old parameters found on file WAVECAR: energy-cutoff : 400.00 volume of cell : 304.13 direct lattice vectors reciprocal lattice vectors 5.122105840 0.000000000 0.000000000 0.195232202 0.000000000 0.000000000 0.000000000 5.122105840 0.000000000 0.000000000 0.195232202 0.000000000 0.000000000 0.000000000 11.592129400 0.000000000 0.000000000 0.086265428 length of vectors k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.013 0.03930673 0.00000000 0.00000000 0.053 0.07861346 0.00000000 0.00000000 0.053 0.03930673 0.03930673 0.00000000 0.053 0.07861346 0.03930673 0.00000000 0.053 -0.07861346 0.03930673 0.00000000 0.053 0.07861346 0.07861346 0.00000000 0.053 0.00000000 0.00000000 0.02898468 0.027 0.03930673 0.00000000 0.02898468 0.107 0.07861346 0.00000000 0.02898468 0.107 0.03930673 0.03930673 0.02898468 0.107 0.07861346 0.03930673 0.02898468 0.107 -0.07861346 0.03930673 -0.02898468 0.107 0.07861346 0.07861346 0.02898468 0.107 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.013 0.20000000 0.00000000 0.00000000 0.053 0.40000000 0.00000000 0.00000000 0.053 0.20000000 0.20000000 0.00000000 0.053 0.40000000 0.20000000 0.00000000 0.053 -0.40000000 0.20000000 0.00000000 0.053 0.40000000 0.40000000 0.00000000 0.053 0.00000000 0.00000000 0.33333333 0.027 0.20000000 0.00000000 0.33333333 0.107 0.40000000 0.00000000 0.33333333 0.107 0.20000000 0.20000000 0.33333333 0.107 0.40000000 0.20000000 0.33333333 0.107 -0.40000000 0.20000000 -0.33333333 0.107 0.40000000 0.40000000 0.33333333 0.107 position of ions in fractional coordinates (direct lattice) 0.50000000 0.50000000 0.00000000 0.50000000 0.00000000 0.25000000 0.00000000 0.00000000 0.50000000 0.00000000 0.50000000 0.75000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.25000000 0.50000000 0.50000000 0.50000000 0.50000000 0.00000000 0.75000000 0.14154083 0.74997220 0.41973048 0.75002780 0.14154083 0.16973048 0.24997220 0.85845917 0.16973048 0.85845917 0.25002780 0.41973048 0.64154083 0.74997220 0.33026952 0.75002780 0.64154083 0.08026952 0.35845917 0.25002780 0.33026952 0.24997220 0.35845917 0.08026952 0.64154083 0.24997220 0.91973048 0.25002780 0.64154083 0.66973048 0.74997220 0.35845917 0.66973048 0.35845917 0.75002780 0.91973048 0.14154083 0.24997220 0.83026952 0.25002780 0.14154083 0.58026952 0.85845917 0.75002780 0.83026952 0.74997220 0.85845917 0.58026952 position of ions in cartesian coordinates (Angst): 2.54409349 2.54409349 0.00000000 2.54409349 0.00000000 2.87508158 0.00000000 0.00000000 5.75016317 0.00000000 2.54409349 8.62524475 0.00000000 0.00000000 0.00000000 0.00000000 2.54409349 2.87508158 2.54409349 2.54409349 5.75016317 2.54409349 0.00000000 8.62524475 0.72018621 3.81599878 4.82703749 3.81628169 0.72018621 1.95195591 1.27190529 4.36800077 1.95195591 4.36800077 1.27218820 4.82703749 3.26427970 3.81599878 3.79820726 3.81628169 3.26427970 0.92312567 1.82390728 1.27218820 3.79820726 1.27190529 1.82390728 0.92312567 3.26427970 1.27190529 10.57720066 1.27218820 3.26427970 7.70211907 3.81599878 1.82390728 7.70211907 1.82390728 3.81628169 10.57720066 0.72018621 1.27190529 9.54837042 1.27218820 0.72018621 6.67328884 4.36800077 3.81628169 9.54837042 3.81599878 4.36800077 6.67328884 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 5425 k-point 2 : 0.2000 0.0000 0.0000 plane waves: 5417 k-point 3 : 0.4000 0.0000 0.0000 plane waves: 5412 k-point 4 : 0.2000 0.2000 0.0000 plane waves: 5406 k-point 5 : 0.4000 0.2000 0.0000 plane waves: 5422 k-point 6 : -0.4000 0.2000 0.0000 plane waves: 5422 k-point 7 : 0.4000 0.4000 0.0000 plane waves: 5382 k-point 8 : 0.0000 0.0000 0.3333 plane waves: 5434 k-point 9 : 0.2000 0.0000 0.3333 plane waves: 5408 k-point 10 : 0.4000 0.0000 0.3333 plane waves: 5416 k-point 11 : 0.2000 0.2000 0.3333 plane waves: 5404 k-point 12 : 0.4000 0.2000 0.3333 plane waves: 5398 k-point 13 : -0.4000 0.2000-0.3333 plane waves: 5398 k-point 14 : 0.4000 0.4000 0.3333 plane waves: 5415 maximum and minimum number of plane-waves per node : 468 437 maximum number of plane-waves: 5434 maximum index in each direction: IXMAX= 8 IYMAX= 8 IZMAX= 19 IXMIN= -8 IYMIN= -8 IZMIN= -19 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 NGX is ok and might be reduce to 36 NGY is ok and might be reduce to 36 NGZ is ok and might be reduce to 80 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 50223. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 3035. kBytes fftplans : 1861. kBytes grid : 1718. kBytes one-center: 62. kBytes wavefun : 13547. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 17 NGY = 17 NGZ = 37 (NGX = 72 NGY = 72 NGZ =160) gives a total of 10693 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 208.0000000 magnetization 24.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 2917 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.265 Maximum number of real-space cells 3x 3x 2 Maximum number of reciprocal cells 2x 2x 4 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 27736 total energy-change (2. order) :-0.2179227E+03 (-0.1131203E+01) number of electron 208.0000003 magnetization 15.1726609 augmentation part 50.7937102 magnetization 15.4512749 Broyden mixing: rms(total) = 0.10013E+02 rms(broyden)= 0.10013E+02 rms(prec ) = 0.10619E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5743.95594339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 927.25511328 PAW double counting = 18427.39160689 -18399.36400998 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2189.46648820 atomic energy EATOM = 22561.33131909 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -217.92265667 eV energy without entropy = -217.92265667 energy(sigma->0) = -217.92265667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 45468 total energy-change (2. order) : 0.2796370E+02 (-0.2195860E+01) number of electron 208.0000003 magnetization 11.8030449 augmentation part 57.7603242 magnetization 10.1820396 Broyden mixing: rms(total) = 0.51958E+01 rms(broyden)= 0.51940E+01 rms(prec ) = 0.68737E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7442 0.7442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5693.20467739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 938.97280434 PAW double counting = 21368.52742098 -21339.94656541 entropy T*S EENTRO = -0.01052555 eigenvalues EBANDS = -2224.51448162 atomic energy EATOM = 22561.33131909 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -189.95895994 eV energy without entropy = -189.94843438 energy(sigma->0) = -189.95369716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 42557 total energy-change (2. order) :-0.7150399E+01 (-0.9865286E+00) number of electron 208.0000003 magnetization 4.8868890 augmentation part 49.6182821 magnetization 4.4514559 Broyden mixing: rms(total) = 0.59934E+01 rms(broyden)= 0.59927E+01 rms(prec ) = 0.66203E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7834 1.2273 0.3395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5902.70907993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 938.81252173 PAW double counting = 22426.66943935 -22395.24358589 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2024.85571883 atomic energy EATOM = 22561.33131909 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -197.10935885 eV energy without entropy = -197.10935885 energy(sigma->0) = -197.10935885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 41046 total energy-change (2. order) : 0.1435901E+02 (-0.3142102E+00) number of electron 208.0000003 magnetization 2.7357949 augmentation part 50.1519204 magnetization 2.6714538 Broyden mixing: rms(total) = 0.23017E+01 rms(broyden)= 0.23015E+01 rms(prec ) = 0.26995E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0359 0.4375 0.8704 1.7997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5870.85891090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 937.27132859 PAW double counting = 25130.17964548 -25099.61859573 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2039.94087683 atomic energy EATOM = 22561.33131909 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.75034467 eV energy without entropy = -182.75034467 energy(sigma->0) = -182.75034467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 42044 total energy-change (2. order) : 0.4891302E+01 (-0.6797192E-01) number of electron 208.0000003 magnetization 2.3343421 augmentation part 51.5802865 magnetization 2.2223615 Broyden mixing: rms(total) = 0.55815E+00 rms(broyden)= 0.55783E+00 rms(prec ) = 0.60750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9621 1.8401 0.9712 0.4270 0.6102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5789.45239850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 933.80654643 PAW double counting = 25790.71366619 -25762.20170154 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2110.94222011 atomic energy EATOM = 22561.33131909 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -177.85904281 eV energy without entropy = -177.85904281 energy(sigma->0) = -177.85904281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 41898 total energy-change (2. order) : 0.6047994E-01 (-0.7300114E-02) number of electron 208.0000003 magnetization 1.8575190 augmentation part 51.8377801 magnetization 1.7749476 Broyden mixing: rms(total) = 0.34279E+00 rms(broyden)= 0.34274E+00 rms(prec ) = 0.35316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9729 1.5072 1.5072 0.8386 0.4264 0.5854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5775.35098450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 933.15066300 PAW double counting = 25721.35041065 -25693.00086840 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2124.16484833 atomic energy EATOM = 22561.33131909 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -177.79856287 eV energy without entropy = -177.79856287 energy(sigma->0) = -177.79856287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 42651 total energy-change (2. order) :-0.4996297E-01 (-0.9812216E-03) number of electron 208.0000003 magnetization 0.3469194 augmentation part 51.8425541 magnetization 0.2891919 Broyden mixing: rms(total) = 0.18430E+00 rms(broyden)= 0.18430E+00 rms(prec ) = 0.19825E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2156 2.2237 2.2237 0.4262 0.9612 0.8468 0.6123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5772.52280752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 932.93416474 PAW double counting = 25657.45087657 -25629.05732527 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2126.87049908 atomic energy EATOM = 22561.33131909 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -177.84852584 eV energy without entropy = -177.84852584 energy(sigma->0) = -177.84852584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 41579 total energy-change (2. order) :-0.9679301E-01 (-0.1933451E-02) number of electron 208.0000003 magnetization 0.1003510 augmentation part 51.9862804 magnetization 0.0886302 Broyden mixing: rms(total) = 0.90387E-01 rms(broyden)= 0.90358E-01 rms(prec ) = 0.11479E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2029 2.2688 1.8147 1.5373 0.4257 0.9754 0.7704 0.6281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5764.45850105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 932.53737606 PAW double counting = 25780.48884296 -25752.36129308 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2134.36880847 atomic energy EATOM = 22561.33131909 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -177.94531885 eV energy without entropy = -177.94531885 energy(sigma->0) = -177.94531885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 41942 total energy-change (2. order) : 0.4753184E-02 (-0.2588675E-03) number of electron 208.0000003 magnetization 0.0432064 augmentation part 51.9202168 magnetization 0.0411772 Broyden mixing: rms(total) = 0.24835E-01 rms(broyden)= 0.24820E-01 rms(prec ) = 0.28623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2330 2.5272 1.8000 1.8000 0.4257 1.0713 0.8637 0.7422 0.6341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5766.85569382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 932.61738639 PAW double counting = 25837.83850810 -25809.89779325 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2131.86003781 atomic energy EATOM = 22561.33131909 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -177.94056566 eV energy without entropy = -177.94056566 energy(sigma->0) = -177.94056566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 41482 total energy-change (2. order) : 0.1556319E-03 (-0.4266877E-04) number of electron 208.0000003 magnetization 0.0126362 augmentation part 51.8986507 magnetization 0.0111501 Broyden mixing: rms(total) = 0.70062E-02 rms(broyden)= 0.69956E-02 rms(prec ) = 0.72554E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2421 2.5893 1.9660 1.9660 0.4257 1.1212 0.9749 0.8016 0.6370 0.6968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5768.44345023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 932.69700196 PAW double counting = 25865.49704114 -25837.73392796 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2130.17413966 atomic energy EATOM = 22561.33131909 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -177.94041003 eV energy without entropy = -177.94041003 energy(sigma->0) = -177.94041003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 41060 total energy-change (2. order) :-0.1039887E-03 (-0.6347660E-05) number of electron 208.0000003 magnetization 0.0017688 augmentation part 51.8954980 magnetization 0.0013127 Broyden mixing: rms(total) = 0.47041E-02 rms(broyden)= 0.47028E-02 rms(prec ) = 0.56138E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2538 2.6636 1.9203 1.9203 1.6199 1.0660 0.4257 0.8893 0.7379 0.6329 0.6619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5768.76469435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 932.71433055 PAW double counting = 25864.54599933 -25836.84078228 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2129.81243199 atomic energy EATOM = 22561.33131909 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -177.94051402 eV energy without entropy = -177.94051402 energy(sigma->0) = -177.94051402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 41354 total energy-change (2. order) : 0.8477131E-05 (-0.9981518E-06) number of electron 208.0000003 magnetization -0.0002830 augmentation part 51.8995007 magnetization -0.0003712 Broyden mixing: rms(total) = 0.91084E-03 rms(broyden)= 0.91009E-03 rms(prec ) = 0.97292E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2607 2.7245 2.1314 1.8554 1.8554 0.4257 1.0368 1.0134 0.8289 0.7222 0.6297 0.6444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5768.56275813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 932.70462627 PAW double counting = 25859.44286251 -25831.74075139 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2130.00154952 atomic energy EATOM = 22561.33131909 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -177.94050554 eV energy without entropy = -177.94050554 energy(sigma->0) = -177.94050554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 41525 total energy-change (2. order) :-0.8982533E-06 (-0.2061804E-06) number of electron 208.0000003 magnetization -0.0000944 augmentation part 51.9006903 magnetization -0.0000824 Broyden mixing: rms(total) = 0.70366E-03 rms(broyden)= 0.70303E-03 rms(prec ) = 0.86872E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2734 2.7371 2.2759 1.8731 1.8731 1.3330 1.0894 0.4257 0.8944 0.7959 0.7214 0.6311 0.6311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5768.49877240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 932.70114595 PAW double counting = 25858.12253797 -25830.41644940 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2130.06603329 atomic energy EATOM = 22561.33131909 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -177.94050644 eV energy without entropy = -177.94050644 energy(sigma->0) = -177.94050644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 41723 total energy-change (2. order) : 0.1198994E-05 (-0.3674683E-07) number of electron 208.0000003 magnetization -0.0000586 augmentation part 51.8999883 magnetization -0.0000413 Broyden mixing: rms(total) = 0.14858E-03 rms(broyden)= 0.14600E-03 rms(prec ) = 0.15262E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2900 2.7481 2.5003 1.8541 1.8541 1.7172 0.4257 1.0357 1.0357 0.8531 0.7746 0.7117 0.6300 0.6300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5768.54494435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 932.70317267 PAW double counting = 25858.33407134 -25830.62570390 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2130.02416573 atomic energy EATOM = 22561.33131909 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -177.94050524 eV energy without entropy = -177.94050524 energy(sigma->0) = -177.94050524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 41448 total energy-change (2. order) : 0.3982132E-07 (-0.6982445E-08) number of electron 208.0000003 magnetization -0.0000920 augmentation part 51.8998312 magnetization -0.0000910 Broyden mixing: rms(total) = 0.13068E-03 rms(broyden)= 0.12781E-03 rms(prec ) = 0.16801E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2826 2.7728 2.5487 1.8893 1.8893 1.6261 1.2753 1.0682 0.4257 0.9002 0.8467 0.7396 0.7159 0.6292 0.6292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5768.55720012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 932.70370769 PAW double counting = 25858.21632854 -25830.50669687 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2130.01370916 atomic energy EATOM = 22561.33131909 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -177.94050520 eV energy without entropy = -177.94050520 energy(sigma->0) = -177.94050520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 40720 total energy-change (2. order) :-0.1423941E-06 (-0.1612551E-08) number of electron 208.0000003 magnetization -0.0000427 augmentation part 51.8999992 magnetization -0.0000399 Broyden mixing: rms(total) = 0.42805E-04 rms(broyden)= 0.33078E-04 rms(prec ) = 0.39345E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3005 2.8109 2.5751 1.8781 1.8781 1.7634 1.7634 0.4257 1.0317 1.0317 0.8685 0.7976 0.6288 0.6288 0.7232 0.7027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5768.54947264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 932.70336392 PAW double counting = 25858.10833230 -25830.39839818 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2130.02139547 atomic energy EATOM = 22561.33131909 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -177.94050535 eV energy without entropy = -177.94050535 energy(sigma->0) = -177.94050535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 37806 total energy-change (2. order) :-0.3626701E-07 (-0.3610164E-09) number of electron 208.0000003 magnetization -0.0000087 augmentation part 51.9000045 magnetization -0.0000074 Broyden mixing: rms(total) = 0.37633E-04 rms(broyden)= 0.26066E-04 rms(prec ) = 0.33629E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3167 2.8842 2.6275 2.3290 1.8858 1.8858 1.4895 1.2782 0.4257 1.0324 0.9415 0.8695 0.7445 0.7445 0.6292 0.6292 0.6703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5768.54985573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 932.70338013 PAW double counting = 25858.12117583 -25830.41122208 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2130.02104825 atomic energy EATOM = 22561.33131909 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -177.94050538 eV energy without entropy = -177.94050538 energy(sigma->0) = -177.94050538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 36653 total energy-change (2. order) : 0.1140870E-07 (-0.5807253E-10) number of electron 208.0000003 magnetization -0.0000020 augmentation part 51.8999743 magnetization -0.0000020 Broyden mixing: rms(total) = 0.27420E-04 rms(broyden)= 0.38785E-05 rms(prec ) = 0.40753E-05 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3024 2.9241 2.6512 2.4099 1.8928 1.8928 1.4701 1.4701 0.4257 1.0018 1.0018 0.8587 0.7943 0.7170 0.7170 0.6289 0.6289 0.6558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5768.55172954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 932.70346729 PAW double counting = 25858.14959039 -25830.43966732 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2130.01923092 atomic energy EATOM = 22561.33131909 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -177.94050537 eV energy without entropy = -177.94050537 energy(sigma->0) = -177.94050537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 32450 total energy-change (2. order) :-0.1335138E-08 (-0.1109287E-10) number of electron 208.0000003 magnetization -0.0000020 augmentation part 51.8999743 magnetization -0.0000020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 840.76469371 Ewald energy TEWEN = -16641.87894808 -Hartree energ DENC = -5768.55193877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 932.70347582 PAW double counting = 25858.15411409 -25830.44421286 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2130.01900837 atomic energy EATOM = 22561.33131909 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -177.94050537 eV energy without entropy = -177.94050537 energy(sigma->0) = -177.94050537 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9956 1.0856 0.7215 (the norm of the test charge is 1.0000) 1 -75.6043 2 -75.6043 3 -75.6043 4 -75.6043 5-104.9293 6-104.9293 7-104.9293 8-104.9293 9 -69.2750 10 -69.2750 11 -69.2750 12 -69.2750 13 -69.2750 14 -69.2750 15 -69.2750 16 -69.2750 17 -69.2750 18 -69.2750 19 -69.2750 20 -69.2750 21 -69.2750 22 -69.2750 23 -69.2750 24 -69.2750 E-fermi : 5.6693 XC(G=0): -11.0406 alpha+bet :-12.6544 Fermi energy: 5.6693456141 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -59.2407 1.00000 2 -59.2407 1.00000 3 -59.2407 1.00000 4 -59.2399 1.00000 5 -33.1994 1.00000 6 -33.1994 1.00000 7 -33.1969 1.00000 8 -33.1969 1.00000 9 -33.1945 1.00000 10 -33.1945 1.00000 11 -33.1927 1.00000 12 -33.1927 1.00000 13 -33.1743 1.00000 14 -33.1685 1.00000 15 -33.1685 1.00000 16 -33.1616 1.00000 17 -16.8635 1.00000 18 -16.8521 1.00000 19 -16.8521 1.00000 20 -16.8445 1.00000 21 -16.8445 1.00000 22 -16.8054 1.00000 23 -16.8054 1.00000 24 -16.7924 1.00000 25 -16.7876 1.00000 26 -16.7781 1.00000 27 -16.7781 1.00000 28 -16.7747 1.00000 29 -16.7747 1.00000 30 -16.7744 1.00000 31 -16.7686 1.00000 32 -16.7375 1.00000 33 -16.7375 1.00000 34 -16.7360 1.00000 35 -16.7251 1.00000 36 -16.7251 1.00000 37 -13.2468 1.00000 38 -12.7606 1.00000 39 -12.7606 1.00000 40 -12.0469 1.00000 41 -11.7867 1.00000 42 -11.7867 1.00000 43 -11.6522 1.00000 44 -11.6522 1.00000 45 -11.5512 1.00000 46 -11.4402 1.00000 47 -11.4402 1.00000 48 -11.4030 1.00000 49 -11.4030 1.00000 50 -11.3913 1.00000 51 -11.3039 1.00000 52 -11.3039 1.00000 53 -4.7797 1.00000 54 -4.2077 1.00000 55 -4.2077 1.00000 56 -3.7500 1.00000 57 -0.3791 1.00000 58 0.1975 1.00000 59 0.1975 1.00000 60 0.2241 1.00000 61 0.2550 1.00000 62 0.2550 1.00000 63 0.5581 1.00000 64 0.5581 1.00000 65 0.9442 1.00000 66 1.1651 1.00000 67 1.1651 1.00000 68 1.3060 1.00000 69 1.3060 1.00000 70 1.4214 1.00000 71 1.4214 1.00000 72 1.6954 1.00000 73 1.7499 1.00000 74 1.7499 1.00000 75 1.7625 1.00000 76 1.8154 1.00000 77 1.8154 1.00000 78 2.0271 1.00000 79 2.0271 1.00000 80 2.1482 1.00000 81 2.1808 1.00000 82 2.1808 1.00000 83 2.5266 1.00000 84 2.5266 1.00000 85 2.6926 1.00000 86 2.7857 1.00000 87 2.9383 1.00000 88 2.9383 1.00000 89 3.1466 1.00000 90 3.1466 1.00000 91 3.4312 1.00000 92 3.4558 1.00000 93 3.5183 1.00000 94 3.5183 1.00000 95 4.0585 1.00000 96 4.0585 1.00000 97 4.0948 1.00000 98 4.0948 1.00000 99 4.1396 1.00000 100 4.3269 1.00000 101 4.3269 1.00000 102 4.3972 1.00000 103 4.3972 1.00000 104 4.6139 1.00000 105 7.4414 0.00000 106 7.9137 0.00000 107 8.0030 0.00000 108 8.0030 0.00000 109 8.0748 0.00000 110 8.0748 0.00000 111 8.1580 0.00000 112 8.4780 0.00000 113 8.6376 0.00000 114 8.6376 0.00000 115 9.2138 0.00000 116 9.2138 0.00000 117 9.2685 0.00000 118 9.3205 0.00000 119 9.3315 0.00000 120 9.3315 0.00000 121 9.7895 0.00000 122 9.7895 0.00000 123 10.1831 0.00000 124 10.1831 0.00000 125 10.3769 0.00000 126 10.3769 0.00000 127 10.6497 0.00000 128 10.6497 0.00000 129 11.4533 0.00000 130 11.4533 0.00000 131 11.6843 0.00000 132 11.6843 0.00000 133 11.9344 0.00000 134 11.9344 0.00000 135 12.3388 0.00000 136 12.7460 0.00000 137 13.3496 0.00000 138 15.2612 0.00000 139 15.2950 0.00000 140 15.2950 0.00000 141 16.0202 0.00000 142 16.0202 0.00000 143 16.0403 0.00000 144 16.2601 0.00000 145 18.2174 0.00000 146 18.2174 0.00000 147 18.6731 0.00000 148 18.7881 0.00000 149 18.7881 0.00000 150 18.8196 0.00000 151 19.4447 0.00000 152 19.7236 0.00000 153 19.7419 0.00000 154 19.7419 0.00000 155 19.7453 0.00000 156 19.7453 0.00000 157 20.2440 0.00000 158 20.2440 0.00000 159 20.2978 0.00000 160 20.2978 0.00000 161 20.4471 0.00000 162 20.4471 0.00000 163 21.6031 0.00000 164 21.6031 0.00000 165 22.1600 0.00000 166 22.1600 0.00000 167 22.3125 0.00000 168 22.6311 0.00000 169 22.6704 0.00000 170 22.6704 0.00000 171 22.7308 0.00000 172 22.7308 0.00000 173 23.1156 0.00000 174 23.1156 0.00000 175 23.2047 0.00000 176 23.6763 0.00000 177 24.1222 0.00000 178 24.1222 0.00000 179 24.1659 0.00000 180 24.5281 0.00000 181 24.5281 0.00000 182 25.4398 0.00000 183 25.4398 0.00000 184 25.5609 0.00000 185 25.5609 0.00000 186 25.6148 0.00000 187 26.2378 0.00000 188 26.2378 0.00000 189 26.2451 0.00000 190 26.2451 0.00000 191 26.4334 0.00000 192 26.6613 0.00000 193 26.7917 0.00000 194 26.7917 0.00000 195 27.2071 0.00000 196 27.2071 0.00000 197 27.7391 0.00000 198 27.7391 0.00000 199 27.9396 0.00000 200 27.9396 0.00000 201 28.0049 0.00000 202 28.1536 0.00000 203 28.1536 0.00000 204 28.1851 0.00000 205 28.5881 0.00000 206 28.7089 0.00000 207 29.0014 0.00000 208 29.0014 0.00000 209 29.1692 0.00000 210 29.1692 0.00000 211 29.4317 0.00000 212 29.4317 0.00000 213 29.5775 0.00000 214 29.5775 0.00000 215 30.0185 0.00000 216 30.0185 0.00000 217 30.0922 0.00000 218 30.3551 0.00000 219 30.3551 0.00000 220 31.0078 0.00000 221 31.0560 0.00000 222 31.0560 0.00000 223 31.1104 0.00000 224 31.1104 0.00000 225 31.2073 0.00000 226 31.5736 0.00000 227 31.9583 0.00000 228 31.9583 0.00000 229 32.4854 0.00000 230 32.7016 0.00000 231 32.7016 0.00000 232 32.8285 0.00000 233 33.1760 0.00000 234 33.1760 0.00000 235 33.2561 0.00000 236 33.2561 0.00000 237 33.3155 0.00000 238 33.6303 0.00000 239 33.6303 0.00000 240 33.6655 0.00000 241 33.6970 0.00000 242 34.1421 0.00000 243 34.7877 0.00000 244 34.7877 0.00000 245 35.0526 0.00000 246 35.0526 0.00000 247 35.2933 0.00000 248 35.6760 0.00000 249 35.7374 0.00000 250 35.7955 0.00000 251 35.7955 0.00000 252 35.8222 0.00000 253 35.8222 0.00000 254 36.0792 0.00000 255 36.0792 0.00000 256 36.3698 0.00000 257 36.3698 0.00000 258 36.8872 0.00000 259 37.2135 0.00000 260 37.2135 0.00000 261 37.4248 0.00000 262 37.7021 0.00000 263 37.8479 0.00000 264 37.8479 0.00000 265 37.9437 0.00000 266 37.9437 0.00000 267 38.1128 0.00000 268 38.2940 0.00000 269 38.2940 0.00000 270 38.6194 0.00000 271 39.3584 0.00000 272 39.3646 0.00000 273 39.3646 0.00000 274 39.7748 0.00000 275 39.7748 0.00000 276 39.8102 0.00000 277 39.8102 0.00000 278 40.2972 0.00000 279 40.3123 0.00000 280 40.3123 0.00000 281 40.4349 0.00000 282 40.4349 0.00000 283 40.6081 0.00000 284 40.6409 0.00000 285 40.6409 0.00000 286 41.0151 0.00000 287 41.4145 0.00000 288 41.4145 0.00000 289 41.7534 0.00000 290 41.7534 0.00000 291 41.9831 0.00000 292 41.9831 0.00000 293 42.0875 0.00000 294 42.6337 0.00000 295 42.6943 0.00000 296 42.6943 0.00000 297 42.7193 0.00000 298 42.7193 0.00000 299 42.7799 0.00000 300 42.7799 0.00000 301 43.1701 0.00000 302 43.1701 0.00000 303 43.2016 0.00000 304 43.3244 0.00000 305 43.3244 0.00000 306 43.9122 0.00000 307 43.9122 0.00000 308 44.5838 0.00000 309 44.5838 0.00000 310 44.9064 0.00000 311 44.9064 0.00000 312 45.2683 0.00000 313 45.3186 0.00000 314 45.3186 0.00000 315 45.4691 0.00000 316 45.6031 0.00000 317 45.6031 0.00000 318 45.6971 0.00000 319 45.6971 0.00000 320 45.6987 0.00000 321 45.6987 0.00000 322 46.6495 0.00000 323 46.6570 0.00000 324 46.6570 0.00000 325 46.8395 0.00000 326 46.8395 0.00000 327 47.0605 0.00000 328 47.1094 0.00000 329 47.1604 0.00000 330 47.9200 0.00000 331 47.9200 0.00000 332 48.0519 0.00000 333 48.0519 0.00000 334 48.1529 0.00000 335 48.1529 0.00000 336 48.4149 0.00000 337 48.4152 0.00000 338 48.5695 0.00000 339 48.5696 0.00000 340 48.8899 0.00000 341 48.9808 0.00000 342 48.9871 0.00000 343 49.2729 0.00000 344 49.2730 0.00000 345 49.4624 0.00000 346 49.5385 0.00000 347 49.5386 0.00000 348 49.5758 0.00000 349 49.5761 0.00000 350 49.6147 0.00000 351 49.6772 0.00000 352 49.6757 0.00000 353 49.8858 0.00000 354 49.9032 0.00000 355 49.9540 0.00000 356 50.3272 0.00000 357 50.3272 0.00000 358 50.6139 0.00000 359 51.2012 0.00000 360 51.2017 0.00000 361 51.2773 0.00000 362 51.2774 0.00000 363 51.4482 0.00000 364 51.4483 0.00000 365 51.4959 0.00000 366 51.7025 0.00000 367 51.9130 0.00000 368 51.9131 0.00000 369 52.0575 0.00000 370 52.0578 0.00000 371 52.1468 0.00000 372 52.1474 0.00000 373 52.2005 0.00000 374 52.2009 0.00000 375 52.3954 0.00000 376 53.0140 0.00000 377 53.0143 0.00000 378 53.0408 0.00000 379 53.0411 0.00000 380 53.0699 0.00000 381 53.1030 0.00000 382 53.1968 0.00000 383 53.6799 0.00000 384 53.8528 0.00000 385 53.8529 0.00000 386 53.9550 0.00000 387 53.9560 0.00000 388 54.2942 0.00000 389 54.2955 0.00000 390 54.4129 0.00000 391 54.5449 0.00000 392 54.5466 0.00000 393 54.6913 0.00000 394 54.7524 0.00000 395 54.7556 0.00000 396 54.7805 0.00000 397 54.7825 0.00000 398 54.9345 0.00000 399 55.1695 0.00000 400 55.4246 0.00000 401 55.4292 0.00000 402 55.6231 0.00000 403 55.7467 0.00000 404 55.7546 0.00000 405 56.0403 0.00000 406 56.0481 0.00000 407 56.1356 0.00000 408 56.1420 0.00000 409 56.3157 0.00000 410 56.4284 0.00000 411 56.6300 0.00000 412 56.9522 0.00000 413 56.9549 0.00000 414 57.0683 0.00000 415 57.0805 0.00000 416 57.0932 0.00000 417 57.5701 0.00000 418 57.7174 0.00000 419 57.8040 0.00000 420 57.8284 0.00000 421 57.8360 0.00000 422 57.9633 0.00000 423 57.9990 0.00000 424 58.1769 0.00000 425 58.2193 0.00000 426 58.3204 0.00000 427 58.4912 0.00000 428 58.7126 0.00000 429 58.7576 0.00000 430 58.8455 0.00000 431 58.8586 0.00000 432 58.9341 0.00000 433 58.9965 0.00000 434 59.0292 0.00000 435 59.0653 0.00000 436 59.0791 0.00000 437 59.1395 0.00000 438 59.6921 0.00000 439 59.7435 0.00000 440 59.7613 0.00000 441 59.7949 0.00000 442 59.8677 0.00000 443 60.0559 0.00000 444 60.1099 0.00000 445 60.1815 0.00000 446 60.2615 0.00000 447 60.3265 0.00000 448 60.4070 0.00000 449 60.5478 0.00000 450 60.8577 0.00000 451 60.9054 0.00000 452 61.3205 0.00000 453 61.5072 0.00000 454 61.6134 0.00000 455 61.8898 0.00000 456 62.0813 0.00000 457 62.4162 0.00000 458 62.5320 0.00000 459 62.6061 0.00000 460 62.7218 0.00000 461 62.8715 0.00000 462 63.1371 0.00000 463 63.2882 0.00000 464 63.3740 0.00000 465 63.5421 0.00000 466 63.6543 0.00000 467 63.7843 0.00000 468 64.0012 0.00000 469 64.0603 0.00000 470 64.5496 0.00000 471 64.6248 0.00000 472 64.9918 0.00000 473 65.2309 0.00000 474 65.4970 0.00000 475 65.6881 0.00000 476 66.0422 0.00000 477 66.4101 0.00000 478 66.6261 0.00000 479 66.9843 0.00000 480 68.2851 0.00000 k-point 2 : 0.2000 0.0000 0.0000 band No. band energies occupation 1 -59.2409 1.00000 2 -59.2406 1.00000 3 -59.2404 1.00000 4 -59.2401 1.00000 5 -33.1990 1.00000 6 -33.1989 1.00000 7 -33.1972 1.00000 8 -33.1969 1.00000 9 -33.1954 1.00000 10 -33.1944 1.00000 11 -33.1930 1.00000 12 -33.1927 1.00000 13 -33.1737 1.00000 14 -33.1688 1.00000 15 -33.1676 1.00000 16 -33.1623 1.00000 17 -16.8642 1.00000 18 -16.8582 1.00000 19 -16.8480 1.00000 20 -16.8397 1.00000 21 -16.8367 1.00000 22 -16.8119 1.00000 23 -16.8051 1.00000 24 -16.7998 1.00000 25 -16.7857 1.00000 26 -16.7777 1.00000 27 -16.7775 1.00000 28 -16.7769 1.00000 29 -16.7726 1.00000 30 -16.7678 1.00000 31 -16.7625 1.00000 32 -16.7404 1.00000 33 -16.7380 1.00000 34 -16.7347 1.00000 35 -16.7325 1.00000 36 -16.7265 1.00000 37 -13.1337 1.00000 38 -12.6715 1.00000 39 -12.6603 1.00000 40 -12.0278 1.00000 41 -11.9700 1.00000 42 -11.7547 1.00000 43 -11.7305 1.00000 44 -11.6950 1.00000 45 -11.6092 1.00000 46 -11.5063 1.00000 47 -11.4635 1.00000 48 -11.4290 1.00000 49 -11.3965 1.00000 50 -11.3444 1.00000 51 -11.3125 1.00000 52 -11.3080 1.00000 53 -4.7225 1.00000 54 -4.2469 1.00000 55 -4.1610 1.00000 56 -3.7839 1.00000 57 -0.2943 1.00000 58 -0.0438 1.00000 59 0.1100 1.00000 60 0.2669 1.00000 61 0.4510 1.00000 62 0.4908 1.00000 63 0.6048 1.00000 64 0.6520 1.00000 65 0.7976 1.00000 66 1.0195 1.00000 67 1.1176 1.00000 68 1.2368 1.00000 69 1.3182 1.00000 70 1.4403 1.00000 71 1.4404 1.00000 72 1.6021 1.00000 73 1.6191 1.00000 74 1.6501 1.00000 75 1.6813 1.00000 76 1.8541 1.00000 77 1.9399 1.00000 78 2.1158 1.00000 79 2.1685 1.00000 80 2.2233 1.00000 81 2.3366 1.00000 82 2.3872 1.00000 83 2.4509 1.00000 84 2.4891 1.00000 85 2.5092 1.00000 86 2.7075 1.00000 87 2.9369 1.00000 88 3.0131 1.00000 89 3.0237 1.00000 90 3.2475 1.00000 91 3.2572 1.00000 92 3.5667 1.00000 93 3.6324 1.00000 94 3.6653 1.00000 95 3.9297 1.00000 96 3.9338 1.00000 97 4.0938 1.00000 98 4.2544 1.00000 99 4.2555 1.00000 100 4.3652 1.00000 101 4.3882 1.00000 102 4.3967 1.00000 103 4.4235 1.00000 104 4.5590 1.00000 105 7.4689 0.00000 106 7.8022 0.00000 107 7.8151 0.00000 108 7.8582 0.00000 109 8.0520 0.00000 110 8.0863 0.00000 111 8.0992 0.00000 112 8.1423 0.00000 113 8.7854 0.00000 114 8.8667 0.00000 115 8.8743 0.00000 116 9.0690 0.00000 117 9.3673 0.00000 118 9.3777 0.00000 119 9.5036 0.00000 120 9.5916 0.00000 121 9.6404 0.00000 122 9.6809 0.00000 123 9.8618 0.00000 124 10.0354 0.00000 125 10.3648 0.00000 126 10.3925 0.00000 127 10.6259 0.00000 128 10.6982 0.00000 129 11.4896 0.00000 130 11.5941 0.00000 131 11.6750 0.00000 132 11.7195 0.00000 133 11.9460 0.00000 134 12.1879 0.00000 135 12.4070 0.00000 136 12.7556 0.00000 137 14.0922 0.00000 138 15.3831 0.00000 139 15.4756 0.00000 140 15.4935 0.00000 141 15.9869 0.00000 142 16.2444 0.00000 143 16.2658 0.00000 144 16.2705 0.00000 145 17.9554 0.00000 146 18.0870 0.00000 147 18.4173 0.00000 148 18.4634 0.00000 149 18.5650 0.00000 150 18.7934 0.00000 151 19.1202 0.00000 152 19.5902 0.00000 153 19.6230 0.00000 154 19.7268 0.00000 155 19.7564 0.00000 156 19.7933 0.00000 157 19.8121 0.00000 158 20.0007 0.00000 159 20.2253 0.00000 160 20.3782 0.00000 161 20.6613 0.00000 162 21.0568 0.00000 163 21.1454 0.00000 164 21.6472 0.00000 165 21.9328 0.00000 166 21.9453 0.00000 167 21.9953 0.00000 168 22.0668 0.00000 169 22.5753 0.00000 170 22.6049 0.00000 171 22.6400 0.00000 172 22.6727 0.00000 173 23.3870 0.00000 174 23.5464 0.00000 175 23.6375 0.00000 176 23.8114 0.00000 177 23.9367 0.00000 178 24.1130 0.00000 179 24.2977 0.00000 180 24.7109 0.00000 181 24.7440 0.00000 182 24.7861 0.00000 183 24.8077 0.00000 184 24.9625 0.00000 185 25.4818 0.00000 186 25.5507 0.00000 187 25.6709 0.00000 188 26.2116 0.00000 189 26.4806 0.00000 190 26.5285 0.00000 191 26.5969 0.00000 192 26.6283 0.00000 193 26.8938 0.00000 194 27.2053 0.00000 195 27.2812 0.00000 196 27.4699 0.00000 197 27.5133 0.00000 198 27.7216 0.00000 199 27.9978 0.00000 200 28.1488 0.00000 201 28.2734 0.00000 202 28.2932 0.00000 203 28.4439 0.00000 204 28.4548 0.00000 205 28.4885 0.00000 206 28.7105 0.00000 207 28.9862 0.00000 208 29.1496 0.00000 209 29.1534 0.00000 210 29.2183 0.00000 211 29.4249 0.00000 212 29.5398 0.00000 213 29.5498 0.00000 214 29.7153 0.00000 215 29.9805 0.00000 216 30.1227 0.00000 217 30.1310 0.00000 218 30.2375 0.00000 219 30.5870 0.00000 220 30.5942 0.00000 221 30.7885 0.00000 222 30.9814 0.00000 223 31.0482 0.00000 224 31.1875 0.00000 225 31.5661 0.00000 226 31.7792 0.00000 227 31.8325 0.00000 228 32.4968 0.00000 229 32.6036 0.00000 230 32.6347 0.00000 231 32.7551 0.00000 232 32.8672 0.00000 233 33.1528 0.00000 234 33.1987 0.00000 235 33.3098 0.00000 236 33.6046 0.00000 237 33.7091 0.00000 238 33.8191 0.00000 239 33.9153 0.00000 240 34.0122 0.00000 241 34.2792 0.00000 242 34.3285 0.00000 243 34.3842 0.00000 244 34.6679 0.00000 245 34.6841 0.00000 246 34.7864 0.00000 247 34.8231 0.00000 248 35.4366 0.00000 249 35.5104 0.00000 250 35.8093 0.00000 251 35.9015 0.00000 252 35.9081 0.00000 253 36.2595 0.00000 254 36.3622 0.00000 255 36.4348 0.00000 256 36.5381 0.00000 257 36.9278 0.00000 258 37.0326 0.00000 259 37.0563 0.00000 260 37.1946 0.00000 261 37.3612 0.00000 262 37.5468 0.00000 263 37.9868 0.00000 264 38.0291 0.00000 265 38.1031 0.00000 266 38.2618 0.00000 267 38.3391 0.00000 268 38.4130 0.00000 269 38.5081 0.00000 270 38.9360 0.00000 271 39.2902 0.00000 272 39.2982 0.00000 273 39.5629 0.00000 274 39.5720 0.00000 275 39.6119 0.00000 276 39.6309 0.00000 277 39.7641 0.00000 278 40.0591 0.00000 279 40.1823 0.00000 280 40.2470 0.00000 281 40.2884 0.00000 282 40.3897 0.00000 283 40.8037 0.00000 284 40.8627 0.00000 285 40.9229 0.00000 286 41.0369 0.00000 287 41.2850 0.00000 288 41.4733 0.00000 289 41.6591 0.00000 290 41.8635 0.00000 291 41.9647 0.00000 292 42.0602 0.00000 293 42.1943 0.00000 294 42.2740 0.00000 295 42.5940 0.00000 296 42.6105 0.00000 297 42.7551 0.00000 298 42.8188 0.00000 299 42.9040 0.00000 300 43.0459 0.00000 301 43.3575 0.00000 302 43.3630 0.00000 303 43.3903 0.00000 304 43.6860 0.00000 305 43.7957 0.00000 306 43.8901 0.00000 307 44.0038 0.00000 308 44.1825 0.00000 309 44.3016 0.00000 310 44.7065 0.00000 311 44.8692 0.00000 312 44.9195 0.00000 313 44.9952 0.00000 314 45.0902 0.00000 315 45.0998 0.00000 316 45.1253 0.00000 317 45.2277 0.00000 318 45.3132 0.00000 319 45.8112 0.00000 320 45.8558 0.00000 321 45.9267 0.00000 322 45.9452 0.00000 323 46.1082 0.00000 324 46.4141 0.00000 325 46.6485 0.00000 326 46.7902 0.00000 327 46.9487 0.00000 328 46.9902 0.00000 329 47.1797 0.00000 330 47.2458 0.00000 331 47.2561 0.00000 332 47.4447 0.00000 333 47.6181 0.00000 334 47.7885 0.00000 335 47.9106 0.00000 336 48.0397 0.00000 337 48.1429 0.00000 338 48.2144 0.00000 339 48.4097 0.00000 340 48.5279 0.00000 341 48.7815 0.00000 342 48.9026 0.00000 343 49.0800 0.00000 344 49.0898 0.00000 345 49.2393 0.00000 346 49.2645 0.00000 347 49.2936 0.00000 348 49.4946 0.00000 349 49.5508 0.00000 350 49.6181 0.00000 351 49.7938 0.00000 352 49.8516 0.00000 353 49.9148 0.00000 354 50.0616 0.00000 355 50.1090 0.00000 356 50.2872 0.00000 357 50.3250 0.00000 358 50.5505 0.00000 359 50.6959 0.00000 360 50.7433 0.00000 361 50.7642 0.00000 362 50.9113 0.00000 363 50.9217 0.00000 364 51.2194 0.00000 365 51.3681 0.00000 366 51.3902 0.00000 367 51.8331 0.00000 368 51.8484 0.00000 369 51.8933 0.00000 370 51.9707 0.00000 371 51.9904 0.00000 372 52.1613 0.00000 373 52.4975 0.00000 374 52.7089 0.00000 375 52.7105 0.00000 376 52.8182 0.00000 377 52.8943 0.00000 378 53.0117 0.00000 379 53.1376 0.00000 380 53.2811 0.00000 381 53.3575 0.00000 382 53.3646 0.00000 383 53.6417 0.00000 384 53.6875 0.00000 385 53.7452 0.00000 386 53.7763 0.00000 387 53.8912 0.00000 388 54.0942 0.00000 389 54.0964 0.00000 390 54.1515 0.00000 391 54.4037 0.00000 392 54.5021 0.00000 393 54.7684 0.00000 394 54.8822 0.00000 395 54.9696 0.00000 396 55.0879 0.00000 397 55.1494 0.00000 398 55.1548 0.00000 399 55.2442 0.00000 400 55.4198 0.00000 401 55.4850 0.00000 402 55.5261 0.00000 403 55.5792 0.00000 404 55.6627 0.00000 405 56.1478 0.00000 406 56.1715 0.00000 407 56.3300 0.00000 408 56.5327 0.00000 409 56.5649 0.00000 410 56.6088 0.00000 411 56.6293 0.00000 412 56.7191 0.00000 413 57.0101 0.00000 414 57.0983 0.00000 415 57.1236 0.00000 416 57.2130 0.00000 417 57.2759 0.00000 418 57.4941 0.00000 419 57.5494 0.00000 420 57.7439 0.00000 421 57.8071 0.00000 422 57.9841 0.00000 423 58.0187 0.00000 424 58.1808 0.00000 425 58.2171 0.00000 426 58.4112 0.00000 427 58.4473 0.00000 428 58.6578 0.00000 429 58.7030 0.00000 430 58.8467 0.00000 431 58.9386 0.00000 432 59.2116 0.00000 433 59.4560 0.00000 434 59.5109 0.00000 435 59.5724 0.00000 436 59.6720 0.00000 437 59.7154 0.00000 438 59.7425 0.00000 439 59.8493 0.00000 440 60.2704 0.00000 441 60.3450 0.00000 442 60.4757 0.00000 443 60.5269 0.00000 444 60.8021 0.00000 445 61.0830 0.00000 446 61.2217 0.00000 447 61.2652 0.00000 448 61.3439 0.00000 449 61.4848 0.00000 450 61.5469 0.00000 451 61.6102 0.00000 452 61.8664 0.00000 453 61.9714 0.00000 454 62.1017 0.00000 455 62.2233 0.00000 456 62.4916 0.00000 457 62.5553 0.00000 458 62.7639 0.00000 459 62.7989 0.00000 460 62.9635 0.00000 461 63.3099 0.00000 462 63.4714 0.00000 463 63.5097 0.00000 464 63.5878 0.00000 465 63.6942 0.00000 466 63.9121 0.00000 467 64.0546 0.00000 468 64.2460 0.00000 469 64.4632 0.00000 470 64.5805 0.00000 471 64.8556 0.00000 472 65.0029 0.00000 473 65.2232 0.00000 474 65.4763 0.00000 475 65.7253 0.00000 476 65.8430 0.00000 477 66.1260 0.00000 478 66.1765 0.00000 479 66.7828 0.00000 480 68.1830 0.00000 k-point 3 : 0.4000 0.0000 0.0000 band No. band energies occupation 1 -59.2407 1.00000 2 -59.2406 1.00000 3 -59.2403 1.00000 4 -59.2403 1.00000 5 -33.1985 1.00000 6 -33.1982 1.00000 7 -33.1979 1.00000 8 -33.1968 1.00000 9 -33.1962 1.00000 10 -33.1946 1.00000 11 -33.1938 1.00000 12 -33.1930 1.00000 13 -33.1720 1.00000 14 -33.1700 1.00000 15 -33.1657 1.00000 16 -33.1637 1.00000 17 -16.8650 1.00000 18 -16.8635 1.00000 19 -16.8370 1.00000 20 -16.8275 1.00000 21 -16.8261 1.00000 22 -16.8222 1.00000 23 -16.8200 1.00000 24 -16.8060 1.00000 25 -16.7863 1.00000 26 -16.7782 1.00000 27 -16.7744 1.00000 28 -16.7725 1.00000 29 -16.7656 1.00000 30 -16.7603 1.00000 31 -16.7528 1.00000 32 -16.7486 1.00000 33 -16.7462 1.00000 34 -16.7406 1.00000 35 -16.7328 1.00000 36 -16.7300 1.00000 37 -12.8189 1.00000 38 -12.4506 1.00000 39 -12.3890 1.00000 40 -12.3632 1.00000 41 -12.1417 1.00000 42 -12.0271 1.00000 43 -11.7550 1.00000 44 -11.6732 1.00000 45 -11.6082 1.00000 46 -11.5785 1.00000 47 -11.5008 1.00000 48 -11.4009 1.00000 49 -11.3871 1.00000 50 -11.3786 1.00000 51 -11.3398 1.00000 52 -11.3344 1.00000 53 -4.5662 1.00000 54 -4.3765 1.00000 55 -4.0388 1.00000 56 -3.8906 1.00000 57 -0.1098 1.00000 58 -0.0793 1.00000 59 -0.0478 1.00000 60 0.3124 1.00000 61 0.4483 1.00000 62 0.4541 1.00000 63 0.6576 1.00000 64 0.7291 1.00000 65 0.8207 1.00000 66 0.8479 1.00000 67 1.1904 1.00000 68 1.3115 1.00000 69 1.3268 1.00000 70 1.4150 1.00000 71 1.4204 1.00000 72 1.5968 1.00000 73 1.6995 1.00000 74 1.7280 1.00000 75 1.8615 1.00000 76 1.9504 1.00000 77 1.9813 1.00000 78 1.9838 1.00000 79 2.1564 1.00000 80 2.1795 1.00000 81 2.2037 1.00000 82 2.3205 1.00000 83 2.3501 1.00000 84 2.4363 1.00000 85 2.5920 1.00000 86 2.8268 1.00000 87 2.9863 1.00000 88 2.9904 1.00000 89 3.1452 1.00000 90 3.1727 1.00000 91 3.4339 1.00000 92 3.5067 1.00000 93 3.5249 1.00000 94 3.8095 1.00000 95 3.8660 1.00000 96 3.8795 1.00000 97 3.9512 1.00000 98 4.1270 1.00000 99 4.1693 1.00000 100 4.2544 1.00000 101 4.2766 1.00000 102 4.5230 1.00000 103 4.7920 1.00000 104 5.1025 1.00000 105 7.2935 0.00000 106 7.3518 0.00000 107 7.6503 0.00000 108 7.7615 0.00000 109 7.9573 0.00000 110 7.9703 0.00000 111 8.0842 0.00000 112 8.1607 0.00000 113 8.7103 0.00000 114 8.8605 0.00000 115 9.0222 0.00000 116 9.0391 0.00000 117 9.2255 0.00000 118 9.3728 0.00000 119 9.4128 0.00000 120 9.5132 0.00000 121 9.5155 0.00000 122 9.7222 0.00000 123 9.7308 0.00000 124 9.8602 0.00000 125 10.4158 0.00000 126 10.4708 0.00000 127 10.8636 0.00000 128 10.9557 0.00000 129 11.1076 0.00000 130 11.4638 0.00000 131 11.8206 0.00000 132 11.8348 0.00000 133 12.3233 0.00000 134 12.4591 0.00000 135 12.4868 0.00000 136 12.6506 0.00000 137 15.2062 0.00000 138 15.4502 0.00000 139 15.4934 0.00000 140 15.6277 0.00000 141 16.1852 0.00000 142 16.3828 0.00000 143 17.1403 0.00000 144 17.2792 0.00000 145 17.6459 0.00000 146 17.8337 0.00000 147 17.9661 0.00000 148 18.2402 0.00000 149 18.3082 0.00000 150 18.4636 0.00000 151 18.8191 0.00000 152 19.1712 0.00000 153 19.2907 0.00000 154 19.3060 0.00000 155 19.4870 0.00000 156 19.8144 0.00000 157 20.1398 0.00000 158 20.1777 0.00000 159 20.2813 0.00000 160 20.2884 0.00000 161 20.3986 0.00000 162 20.4462 0.00000 163 20.5795 0.00000 164 20.6912 0.00000 165 21.1077 0.00000 166 21.1949 0.00000 167 22.0648 0.00000 168 22.1767 0.00000 169 22.4784 0.00000 170 22.6228 0.00000 171 22.7963 0.00000 172 22.9935 0.00000 173 23.0620 0.00000 174 23.3590 0.00000 175 23.4376 0.00000 176 23.5179 0.00000 177 23.9972 0.00000 178 24.4822 0.00000 179 24.5999 0.00000 180 24.9065 0.00000 181 24.9165 0.00000 182 25.0167 0.00000 183 25.1776 0.00000 184 25.2419 0.00000 185 25.4023 0.00000 186 25.6386 0.00000 187 26.0595 0.00000 188 26.1830 0.00000 189 26.1936 0.00000 190 26.5201 0.00000 191 26.7859 0.00000 192 26.9131 0.00000 193 26.9629 0.00000 194 27.2830 0.00000 195 27.4509 0.00000 196 27.5936 0.00000 197 27.6125 0.00000 198 27.8153 0.00000 199 27.9916 0.00000 200 28.0829 0.00000 201 28.1763 0.00000 202 28.2163 0.00000 203 28.4316 0.00000 204 28.4395 0.00000 205 28.5278 0.00000 206 28.5499 0.00000 207 28.8929 0.00000 208 29.0021 0.00000 209 29.0912 0.00000 210 29.4529 0.00000 211 29.4952 0.00000 212 29.5340 0.00000 213 29.5951 0.00000 214 29.8804 0.00000 215 29.9296 0.00000 216 30.0923 0.00000 217 30.1246 0.00000 218 30.3554 0.00000 219 30.3931 0.00000 220 30.4194 0.00000 221 30.7732 0.00000 222 30.8205 0.00000 223 31.0639 0.00000 224 31.4907 0.00000 225 31.5006 0.00000 226 31.7780 0.00000 227 31.9926 0.00000 228 32.3640 0.00000 229 32.4424 0.00000 230 32.4659 0.00000 231 32.5680 0.00000 232 32.8393 0.00000 233 33.4615 0.00000 234 33.6449 0.00000 235 33.7640 0.00000 236 33.9253 0.00000 237 33.9982 0.00000 238 34.0851 0.00000 239 34.1765 0.00000 240 34.3871 0.00000 241 34.4379 0.00000 242 34.4881 0.00000 243 34.8167 0.00000 244 34.8722 0.00000 245 34.9475 0.00000 246 35.0226 0.00000 247 35.1190 0.00000 248 35.6604 0.00000 249 35.8643 0.00000 250 35.9896 0.00000 251 36.1398 0.00000 252 36.2397 0.00000 253 36.5665 0.00000 254 36.7163 0.00000 255 36.7748 0.00000 256 36.8698 0.00000 257 36.9991 0.00000 258 37.0061 0.00000 259 37.2751 0.00000 260 37.6545 0.00000 261 37.8842 0.00000 262 37.8994 0.00000 263 38.0415 0.00000 264 38.1305 0.00000 265 38.1594 0.00000 266 38.3336 0.00000 267 38.3408 0.00000 268 38.5967 0.00000 269 38.6927 0.00000 270 39.1609 0.00000 271 39.2150 0.00000 272 39.3014 0.00000 273 39.3629 0.00000 274 39.4587 0.00000 275 39.5735 0.00000 276 39.6682 0.00000 277 39.7665 0.00000 278 39.8910 0.00000 279 40.1033 0.00000 280 40.2966 0.00000 281 40.4459 0.00000 282 40.5080 0.00000 283 40.5776 0.00000 284 40.6451 0.00000 285 40.6839 0.00000 286 40.9294 0.00000 287 41.2056 0.00000 288 41.4023 0.00000 289 41.4809 0.00000 290 41.8112 0.00000 291 41.8225 0.00000 292 41.8854 0.00000 293 42.1345 0.00000 294 42.1482 0.00000 295 42.1560 0.00000 296 42.3997 0.00000 297 42.4446 0.00000 298 42.6233 0.00000 299 42.6250 0.00000 300 42.8683 0.00000 301 43.0837 0.00000 302 43.1120 0.00000 303 43.1492 0.00000 304 43.4225 0.00000 305 43.5905 0.00000 306 43.7280 0.00000 307 43.8879 0.00000 308 44.2909 0.00000 309 44.3836 0.00000 310 44.3891 0.00000 311 44.5010 0.00000 312 44.6405 0.00000 313 44.7328 0.00000 314 44.9500 0.00000 315 45.1744 0.00000 316 45.2322 0.00000 317 45.3131 0.00000 318 45.4474 0.00000 319 45.4948 0.00000 320 45.7969 0.00000 321 45.8996 0.00000 322 45.9313 0.00000 323 46.0332 0.00000 324 46.0983 0.00000 325 46.4107 0.00000 326 46.5017 0.00000 327 46.7516 0.00000 328 47.0327 0.00000 329 47.0508 0.00000 330 47.1245 0.00000 331 47.1597 0.00000 332 47.3023 0.00000 333 47.3349 0.00000 334 47.4804 0.00000 335 47.5479 0.00000 336 47.5770 0.00000 337 47.7161 0.00000 338 47.7299 0.00000 339 47.9207 0.00000 340 48.2748 0.00000 341 48.3273 0.00000 342 48.3379 0.00000 343 48.3381 0.00000 344 48.5861 0.00000 345 48.7834 0.00000 346 48.9807 0.00000 347 49.0470 0.00000 348 49.3183 0.00000 349 49.3698 0.00000 350 49.4470 0.00000 351 49.4806 0.00000 352 49.5488 0.00000 353 49.6928 0.00000 354 49.8213 0.00000 355 49.8590 0.00000 356 49.9485 0.00000 357 49.9943 0.00000 358 50.1856 0.00000 359 50.1960 0.00000 360 50.5043 0.00000 361 50.6263 0.00000 362 50.9351 0.00000 363 51.1060 0.00000 364 51.1274 0.00000 365 51.2859 0.00000 366 51.3019 0.00000 367 51.4623 0.00000 368 51.8028 0.00000 369 51.8657 0.00000 370 51.9233 0.00000 371 52.0713 0.00000 372 52.0903 0.00000 373 52.3049 0.00000 374 52.3810 0.00000 375 52.3897 0.00000 376 52.5117 0.00000 377 52.5814 0.00000 378 52.7956 0.00000 379 52.9148 0.00000 380 53.0766 0.00000 381 53.1127 0.00000 382 53.2146 0.00000 383 53.4113 0.00000 384 53.4366 0.00000 385 53.4895 0.00000 386 53.6802 0.00000 387 53.8602 0.00000 388 54.1583 0.00000 389 54.1955 0.00000 390 54.2408 0.00000 391 54.4664 0.00000 392 54.7869 0.00000 393 54.7952 0.00000 394 54.8411 0.00000 395 54.8789 0.00000 396 55.2305 0.00000 397 55.3022 0.00000 398 55.4713 0.00000 399 55.5348 0.00000 400 55.6829 0.00000 401 55.7046 0.00000 402 55.8389 0.00000 403 55.8604 0.00000 404 56.0027 0.00000 405 56.1331 0.00000 406 56.2946 0.00000 407 56.3225 0.00000 408 56.5323 0.00000 409 56.6414 0.00000 410 56.8104 0.00000 411 56.8888 0.00000 412 56.9916 0.00000 413 57.0742 0.00000 414 57.2149 0.00000 415 57.3337 0.00000 416 57.4356 0.00000 417 57.4867 0.00000 418 57.5400 0.00000 419 57.7310 0.00000 420 57.8492 0.00000 421 58.1399 0.00000 422 58.1798 0.00000 423 58.5256 0.00000 424 58.7401 0.00000 425 58.7881 0.00000 426 58.9002 0.00000 427 59.1790 0.00000 428 59.3192 0.00000 429 59.4492 0.00000 430 59.5930 0.00000 431 59.6173 0.00000 432 59.7813 0.00000 433 59.8296 0.00000 434 59.8782 0.00000 435 59.9505 0.00000 436 59.9833 0.00000 437 60.2360 0.00000 438 60.3812 0.00000 439 60.4905 0.00000 440 60.6540 0.00000 441 60.8005 0.00000 442 60.9557 0.00000 443 61.0171 0.00000 444 61.0994 0.00000 445 61.2644 0.00000 446 61.3699 0.00000 447 61.5195 0.00000 448 61.6051 0.00000 449 61.7430 0.00000 450 61.8187 0.00000 451 61.9704 0.00000 452 62.1459 0.00000 453 62.2815 0.00000 454 62.4583 0.00000 455 62.5453 0.00000 456 62.6850 0.00000 457 62.7995 0.00000 458 62.9196 0.00000 459 63.0519 0.00000 460 63.1009 0.00000 461 63.2249 0.00000 462 63.3412 0.00000 463 63.4666 0.00000 464 63.6721 0.00000 465 63.8899 0.00000 466 63.9748 0.00000 467 64.2305 0.00000 468 64.3237 0.00000 469 64.5638 0.00000 470 64.7372 0.00000 471 64.9801 0.00000 472 65.1965 0.00000 473 65.4164 0.00000 474 65.7012 0.00000 475 65.7346 0.00000 476 65.9022 0.00000 477 65.9981 0.00000 478 66.2567 0.00000 479 66.8755 0.00000 480 67.2889 0.00000 k-point 4 : 0.2000 0.2000 0.0000 band No. band energies occupation 1 -59.2408 1.00000 2 -59.2405 1.00000 3 -59.2405 1.00000 4 -59.2401 1.00000 5 -33.1987 1.00000 6 -33.1987 1.00000 7 -33.1971 1.00000 8 -33.1969 1.00000 9 -33.1952 1.00000 10 -33.1948 1.00000 11 -33.1933 1.00000 12 -33.1933 1.00000 13 -33.1730 1.00000 14 -33.1681 1.00000 15 -33.1681 1.00000 16 -33.1628 1.00000 17 -16.8662 1.00000 18 -16.8589 1.00000 19 -16.8515 1.00000 20 -16.8353 1.00000 21 -16.8291 1.00000 22 -16.8167 1.00000 23 -16.8079 1.00000 24 -16.8013 1.00000 25 -16.7840 1.00000 26 -16.7769 1.00000 27 -16.7767 1.00000 28 -16.7709 1.00000 29 -16.7693 1.00000 30 -16.7669 1.00000 31 -16.7666 1.00000 32 -16.7443 1.00000 33 -16.7378 1.00000 34 -16.7371 1.00000 35 -16.7330 1.00000 36 -16.7295 1.00000 37 -13.0235 1.00000 38 -12.5887 1.00000 39 -12.5623 1.00000 40 -11.9913 1.00000 41 -11.9399 1.00000 42 -11.8986 1.00000 43 -11.7390 1.00000 44 -11.7248 1.00000 45 -11.6418 1.00000 46 -11.5842 1.00000 47 -11.4694 1.00000 48 -11.4538 1.00000 49 -11.4510 1.00000 50 -11.3718 1.00000 51 -11.3433 1.00000 52 -11.3018 1.00000 53 -4.6622 1.00000 54 -4.2089 1.00000 55 -4.1836 1.00000 56 -3.8143 1.00000 57 -0.2045 1.00000 58 -0.1624 1.00000 59 0.2445 1.00000 60 0.3040 1.00000 61 0.3291 1.00000 62 0.4349 1.00000 63 0.5021 1.00000 64 0.6026 1.00000 65 0.8412 1.00000 66 0.9671 1.00000 67 1.0198 1.00000 68 1.2294 1.00000 69 1.3998 1.00000 70 1.4567 1.00000 71 1.5851 1.00000 72 1.7062 1.00000 73 1.7062 1.00000 74 1.7426 1.00000 75 1.8174 1.00000 76 1.9486 1.00000 77 2.0194 1.00000 78 2.0241 1.00000 79 2.0465 1.00000 80 2.1315 1.00000 81 2.1389 1.00000 82 2.2032 1.00000 83 2.3668 1.00000 84 2.6291 1.00000 85 2.6502 1.00000 86 2.7508 1.00000 87 2.7948 1.00000 88 2.8737 1.00000 89 3.1170 1.00000 90 3.4001 1.00000 91 3.4951 1.00000 92 3.6478 1.00000 93 3.6573 1.00000 94 3.7305 1.00000 95 3.7517 1.00000 96 3.7930 1.00000 97 4.0546 1.00000 98 4.1647 1.00000 99 4.2417 1.00000 100 4.2503 1.00000 101 4.3902 1.00000 102 4.4542 1.00000 103 4.5533 1.00000 104 4.8176 1.00000 105 7.5484 0.00000 106 7.6051 0.00000 107 7.8307 0.00000 108 7.8913 0.00000 109 7.9345 0.00000 110 8.0902 0.00000 111 8.0932 0.00000 112 8.1138 0.00000 113 8.5884 0.00000 114 8.8808 0.00000 115 8.9805 0.00000 116 9.0737 0.00000 117 9.2070 0.00000 118 9.2370 0.00000 119 9.4315 0.00000 120 9.6132 0.00000 121 9.6614 0.00000 122 9.7358 0.00000 123 9.7673 0.00000 124 9.9002 0.00000 125 10.2228 0.00000 126 10.4151 0.00000 127 10.8229 0.00000 128 10.8866 0.00000 129 11.3567 0.00000 130 11.4745 0.00000 131 11.7081 0.00000 132 11.8698 0.00000 133 12.1806 0.00000 134 12.2329 0.00000 135 12.4158 0.00000 136 12.7199 0.00000 137 14.6451 0.00000 138 15.5372 0.00000 139 15.6294 0.00000 140 15.7627 0.00000 141 16.0458 0.00000 142 16.2221 0.00000 143 16.2306 0.00000 144 16.4297 0.00000 145 17.8161 0.00000 146 17.9770 0.00000 147 17.9844 0.00000 148 18.3966 0.00000 149 18.7107 0.00000 150 18.7676 0.00000 151 19.0620 0.00000 152 19.2073 0.00000 153 19.3541 0.00000 154 19.5478 0.00000 155 19.5531 0.00000 156 19.6263 0.00000 157 20.1046 0.00000 158 20.2997 0.00000 159 20.3247 0.00000 160 20.4486 0.00000 161 20.7389 0.00000 162 21.1692 0.00000 163 21.2199 0.00000 164 21.4194 0.00000 165 21.5252 0.00000 166 21.8292 0.00000 167 21.8875 0.00000 168 22.0095 0.00000 169 22.3450 0.00000 170 22.4320 0.00000 171 22.4472 0.00000 172 22.9417 0.00000 173 23.1567 0.00000 174 23.2344 0.00000 175 23.2934 0.00000 176 23.5344 0.00000 177 23.5817 0.00000 178 23.8646 0.00000 179 24.3299 0.00000 180 24.4900 0.00000 181 24.6324 0.00000 182 24.8712 0.00000 183 24.9237 0.00000 184 25.3382 0.00000 185 25.7242 0.00000 186 25.8183 0.00000 187 25.8558 0.00000 188 26.2014 0.00000 189 26.4930 0.00000 190 26.6828 0.00000 191 26.9550 0.00000 192 26.9944 0.00000 193 27.0492 0.00000 194 27.1966 0.00000 195 27.3845 0.00000 196 27.5483 0.00000 197 27.6422 0.00000 198 27.6834 0.00000 199 27.8201 0.00000 200 27.9838 0.00000 201 28.0181 0.00000 202 28.0427 0.00000 203 28.3224 0.00000 204 28.6006 0.00000 205 28.7390 0.00000 206 28.7883 0.00000 207 28.9067 0.00000 208 29.1130 0.00000 209 29.1388 0.00000 210 29.3043 0.00000 211 29.5216 0.00000 212 29.6207 0.00000 213 29.6306 0.00000 214 29.6907 0.00000 215 29.9053 0.00000 216 30.0436 0.00000 217 30.3946 0.00000 218 30.5145 0.00000 219 30.5581 0.00000 220 30.6429 0.00000 221 30.6489 0.00000 222 30.8024 0.00000 223 31.1938 0.00000 224 31.4729 0.00000 225 31.6318 0.00000 226 31.8432 0.00000 227 31.8823 0.00000 228 31.9759 0.00000 229 32.2118 0.00000 230 32.5919 0.00000 231 32.8864 0.00000 232 32.9701 0.00000 233 33.2092 0.00000 234 33.3184 0.00000 235 33.4688 0.00000 236 33.6179 0.00000 237 33.6731 0.00000 238 33.7683 0.00000 239 34.0642 0.00000 240 34.0808 0.00000 241 34.5731 0.00000 242 34.6907 0.00000 243 34.7586 0.00000 244 34.7893 0.00000 245 35.0393 0.00000 246 35.3309 0.00000 247 35.3539 0.00000 248 35.4612 0.00000 249 35.6057 0.00000 250 35.8077 0.00000 251 35.8913 0.00000 252 36.0467 0.00000 253 36.0777 0.00000 254 36.0912 0.00000 255 36.5650 0.00000 256 36.5664 0.00000 257 36.7023 0.00000 258 37.0077 0.00000 259 37.0317 0.00000 260 37.2394 0.00000 261 37.5640 0.00000 262 37.7772 0.00000 263 37.9789 0.00000 264 38.2277 0.00000 265 38.2285 0.00000 266 38.2740 0.00000 267 38.3914 0.00000 268 38.4711 0.00000 269 38.8440 0.00000 270 38.9645 0.00000 271 39.1770 0.00000 272 39.1784 0.00000 273 39.2997 0.00000 274 39.3320 0.00000 275 39.5586 0.00000 276 39.7110 0.00000 277 39.8099 0.00000 278 40.1637 0.00000 279 40.3038 0.00000 280 40.5049 0.00000 281 40.5407 0.00000 282 40.7394 0.00000 283 40.8065 0.00000 284 40.8933 0.00000 285 41.1062 0.00000 286 41.1845 0.00000 287 41.3833 0.00000 288 41.4576 0.00000 289 41.5790 0.00000 290 41.6664 0.00000 291 41.6951 0.00000 292 41.9513 0.00000 293 41.9987 0.00000 294 42.3836 0.00000 295 42.5304 0.00000 296 42.6438 0.00000 297 42.7589 0.00000 298 43.0376 0.00000 299 43.1130 0.00000 300 43.1512 0.00000 301 43.2339 0.00000 302 43.3257 0.00000 303 43.5671 0.00000 304 43.6355 0.00000 305 43.6779 0.00000 306 43.6876 0.00000 307 44.2511 0.00000 308 44.4222 0.00000 309 44.4243 0.00000 310 44.4315 0.00000 311 44.5499 0.00000 312 44.5809 0.00000 313 44.8728 0.00000 314 45.0031 0.00000 315 45.2163 0.00000 316 45.3477 0.00000 317 45.3785 0.00000 318 45.5628 0.00000 319 45.5708 0.00000 320 45.6467 0.00000 321 45.8847 0.00000 322 45.9013 0.00000 323 45.9673 0.00000 324 46.1277 0.00000 325 46.1779 0.00000 326 46.1953 0.00000 327 46.2664 0.00000 328 46.5204 0.00000 329 47.0322 0.00000 330 47.0768 0.00000 331 47.1226 0.00000 332 47.1764 0.00000 333 47.5850 0.00000 334 47.5888 0.00000 335 47.6401 0.00000 336 47.6574 0.00000 337 47.8606 0.00000 338 47.9533 0.00000 339 47.9786 0.00000 340 48.3785 0.00000 341 48.4342 0.00000 342 48.6273 0.00000 343 48.7146 0.00000 344 48.7747 0.00000 345 48.9381 0.00000 346 49.0783 0.00000 347 49.1078 0.00000 348 49.2487 0.00000 349 49.3394 0.00000 350 49.4573 0.00000 351 49.5305 0.00000 352 49.5634 0.00000 353 49.6172 0.00000 354 50.0272 0.00000 355 50.0973 0.00000 356 50.1778 0.00000 357 50.3089 0.00000 358 50.5211 0.00000 359 50.6052 0.00000 360 50.7037 0.00000 361 50.7426 0.00000 362 50.8370 0.00000 363 50.8562 0.00000 364 51.3704 0.00000 365 51.5098 0.00000 366 51.7166 0.00000 367 51.7174 0.00000 368 51.9189 0.00000 369 51.9954 0.00000 370 52.0065 0.00000 371 52.2686 0.00000 372 52.3339 0.00000 373 52.4120 0.00000 374 52.5176 0.00000 375 52.5934 0.00000 376 52.6466 0.00000 377 52.8393 0.00000 378 52.9129 0.00000 379 52.9968 0.00000 380 53.0368 0.00000 381 53.2685 0.00000 382 53.3997 0.00000 383 53.4492 0.00000 384 53.4680 0.00000 385 53.9543 0.00000 386 53.9765 0.00000 387 53.9788 0.00000 388 54.0233 0.00000 389 54.0907 0.00000 390 54.1400 0.00000 391 54.2556 0.00000 392 54.3378 0.00000 393 54.4060 0.00000 394 54.8105 0.00000 395 54.8141 0.00000 396 55.0426 0.00000 397 55.0451 0.00000 398 55.3400 0.00000 399 55.5078 0.00000 400 55.5659 0.00000 401 55.6258 0.00000 402 55.6638 0.00000 403 55.7458 0.00000 404 55.9405 0.00000 405 55.9888 0.00000 406 56.0679 0.00000 407 56.2512 0.00000 408 56.3000 0.00000 409 56.3501 0.00000 410 56.5223 0.00000 411 56.6183 0.00000 412 56.6425 0.00000 413 56.9496 0.00000 414 57.0162 0.00000 415 57.1916 0.00000 416 57.2569 0.00000 417 57.2827 0.00000 418 57.4699 0.00000 419 57.7119 0.00000 420 57.7379 0.00000 421 57.8446 0.00000 422 58.0604 0.00000 423 58.1997 0.00000 424 58.3430 0.00000 425 58.6509 0.00000 426 58.6823 0.00000 427 58.7946 0.00000 428 58.8525 0.00000 429 59.0276 0.00000 430 59.2546 0.00000 431 59.3089 0.00000 432 59.4640 0.00000 433 59.5366 0.00000 434 59.6542 0.00000 435 59.6997 0.00000 436 59.8833 0.00000 437 60.0362 0.00000 438 60.1565 0.00000 439 60.2227 0.00000 440 60.3296 0.00000 441 60.3731 0.00000 442 60.4656 0.00000 443 60.6640 0.00000 444 60.7872 0.00000 445 60.9116 0.00000 446 61.0458 0.00000 447 61.3869 0.00000 448 61.4112 0.00000 449 61.7039 0.00000 450 61.7499 0.00000 451 61.9415 0.00000 452 61.9917 0.00000 453 62.1982 0.00000 454 62.2448 0.00000 455 62.3594 0.00000 456 62.4959 0.00000 457 62.6016 0.00000 458 62.9223 0.00000 459 63.0183 0.00000 460 63.1465 0.00000 461 63.2070 0.00000 462 63.3725 0.00000 463 63.5230 0.00000 464 63.7066 0.00000 465 63.7918 0.00000 466 63.8726 0.00000 467 63.9840 0.00000 468 64.1934 0.00000 469 64.3176 0.00000 470 64.6827 0.00000 471 64.9304 0.00000 472 65.1498 0.00000 473 65.2133 0.00000 474 65.4500 0.00000 475 65.8071 0.00000 476 65.8877 0.00000 477 66.5153 0.00000 478 66.6228 0.00000 479 66.7666 0.00000 480 67.3810 0.00000 k-point 5 : 0.4000 0.2000 0.0000 band No. band energies occupation 1 -59.2407 1.00000 2 -59.2407 1.00000 3 -59.2404 1.00000 4 -59.2403 1.00000 5 -33.1983 1.00000 6 -33.1980 1.00000 7 -33.1976 1.00000 8 -33.1966 1.00000 9 -33.1963 1.00000 10 -33.1948 1.00000 11 -33.1944 1.00000 12 -33.1939 1.00000 13 -33.1712 1.00000 14 -33.1694 1.00000 15 -33.1663 1.00000 16 -33.1642 1.00000 17 -16.8691 1.00000 18 -16.8606 1.00000 19 -16.8519 1.00000 20 -16.8308 1.00000 21 -16.8255 1.00000 22 -16.8137 1.00000 23 -16.8108 1.00000 24 -16.8026 1.00000 25 -16.7895 1.00000 26 -16.7777 1.00000 27 -16.7749 1.00000 28 -16.7708 1.00000 29 -16.7665 1.00000 30 -16.7580 1.00000 31 -16.7563 1.00000 32 -16.7555 1.00000 33 -16.7451 1.00000 34 -16.7413 1.00000 35 -16.7348 1.00000 36 -16.7302 1.00000 37 -12.7258 1.00000 38 -12.3557 1.00000 39 -12.3435 1.00000 40 -12.2604 1.00000 41 -12.0732 1.00000 42 -11.9374 1.00000 43 -11.8124 1.00000 44 -11.7783 1.00000 45 -11.6819 1.00000 46 -11.5737 1.00000 47 -11.5165 1.00000 48 -11.5105 1.00000 49 -11.4873 1.00000 50 -11.4204 1.00000 51 -11.3684 1.00000 52 -11.3611 1.00000 53 -4.5066 1.00000 54 -4.3046 1.00000 55 -4.0773 1.00000 56 -3.9124 1.00000 57 -0.2090 1.00000 58 0.0172 1.00000 59 0.0888 1.00000 60 0.1808 1.00000 61 0.1825 1.00000 62 0.2450 1.00000 63 0.5386 1.00000 64 0.5708 1.00000 65 0.9560 1.00000 66 1.1446 1.00000 67 1.2774 1.00000 68 1.4262 1.00000 69 1.4724 1.00000 70 1.5408 1.00000 71 1.5611 1.00000 72 1.5856 1.00000 73 1.6780 1.00000 74 1.7148 1.00000 75 1.7649 1.00000 76 1.8164 1.00000 77 1.8565 1.00000 78 1.9167 1.00000 79 2.0539 1.00000 80 2.1516 1.00000 81 2.2273 1.00000 82 2.3705 1.00000 83 2.5675 1.00000 84 2.5750 1.00000 85 2.6383 1.00000 86 2.6885 1.00000 87 2.7609 1.00000 88 3.0317 1.00000 89 3.0637 1.00000 90 3.3447 1.00000 91 3.4379 1.00000 92 3.5424 1.00000 93 3.7278 1.00000 94 3.7983 1.00000 95 3.8468 1.00000 96 3.8820 1.00000 97 4.0014 1.00000 98 4.0444 1.00000 99 4.0843 1.00000 100 4.0956 1.00000 101 4.4530 1.00000 102 4.5216 1.00000 103 4.8361 1.00000 104 5.1585 1.00000 105 7.3539 0.00000 106 7.5489 0.00000 107 7.6210 0.00000 108 7.7904 0.00000 109 7.8325 0.00000 110 8.1162 0.00000 111 8.1395 0.00000 112 8.1988 0.00000 113 8.4868 0.00000 114 8.7597 0.00000 115 8.8253 0.00000 116 9.0775 0.00000 117 9.1605 0.00000 118 9.3565 0.00000 119 9.4382 0.00000 120 9.4629 0.00000 121 9.5020 0.00000 122 9.6155 0.00000 123 9.7377 0.00000 124 9.7484 0.00000 125 10.2482 0.00000 126 10.7868 0.00000 127 10.9897 0.00000 128 11.0213 0.00000 129 11.2714 0.00000 130 11.4987 0.00000 131 11.5494 0.00000 132 11.8450 0.00000 133 12.3130 0.00000 134 12.4047 0.00000 135 12.4808 0.00000 136 12.6925 0.00000 137 15.2632 0.00000 138 15.7107 0.00000 139 15.8797 0.00000 140 15.8913 0.00000 141 16.2094 0.00000 142 16.5951 0.00000 143 16.6898 0.00000 144 16.8010 0.00000 145 17.4972 0.00000 146 17.9094 0.00000 147 17.9380 0.00000 148 18.1222 0.00000 149 18.4494 0.00000 150 18.8114 0.00000 151 18.8647 0.00000 152 18.9160 0.00000 153 19.2677 0.00000 154 19.3043 0.00000 155 19.6879 0.00000 156 19.7666 0.00000 157 20.0085 0.00000 158 20.0490 0.00000 159 20.1402 0.00000 160 20.3609 0.00000 161 20.6480 0.00000 162 20.7059 0.00000 163 20.9139 0.00000 164 20.9716 0.00000 165 21.3019 0.00000 166 21.3092 0.00000 167 21.4605 0.00000 168 21.7991 0.00000 169 21.9795 0.00000 170 22.1203 0.00000 171 22.3299 0.00000 172 22.4112 0.00000 173 23.2694 0.00000 174 23.2877 0.00000 175 23.3068 0.00000 176 23.4711 0.00000 177 23.6844 0.00000 178 24.1507 0.00000 179 24.1943 0.00000 180 24.2845 0.00000 181 24.8506 0.00000 182 24.8870 0.00000 183 25.6275 0.00000 184 25.7510 0.00000 185 25.8898 0.00000 186 26.1982 0.00000 187 26.2876 0.00000 188 26.3970 0.00000 189 26.4254 0.00000 190 26.6636 0.00000 191 26.7533 0.00000 192 26.8664 0.00000 193 26.9883 0.00000 194 27.2354 0.00000 195 27.2573 0.00000 196 27.6093 0.00000 197 27.7366 0.00000 198 27.7443 0.00000 199 27.7770 0.00000 200 27.8206 0.00000 201 27.9695 0.00000 202 28.0307 0.00000 203 28.2580 0.00000 204 28.2984 0.00000 205 28.6674 0.00000 206 28.8015 0.00000 207 28.9355 0.00000 208 28.9431 0.00000 209 29.1362 0.00000 210 29.1914 0.00000 211 29.4352 0.00000 212 29.6739 0.00000 213 29.7944 0.00000 214 29.9842 0.00000 215 30.1000 0.00000 216 30.3631 0.00000 217 30.4161 0.00000 218 30.5495 0.00000 219 30.7155 0.00000 220 30.8278 0.00000 221 30.8400 0.00000 222 30.9585 0.00000 223 31.2041 0.00000 224 31.7507 0.00000 225 31.8803 0.00000 226 31.9071 0.00000 227 31.9457 0.00000 228 31.9546 0.00000 229 32.2070 0.00000 230 32.2558 0.00000 231 32.8495 0.00000 232 32.8695 0.00000 233 32.9542 0.00000 234 33.0232 0.00000 235 33.1903 0.00000 236 33.6428 0.00000 237 33.6559 0.00000 238 33.7317 0.00000 239 34.0871 0.00000 240 34.2120 0.00000 241 34.7068 0.00000 242 34.8817 0.00000 243 34.9365 0.00000 244 35.1864 0.00000 245 35.3331 0.00000 246 35.3962 0.00000 247 35.8163 0.00000 248 35.8366 0.00000 249 36.1059 0.00000 250 36.1984 0.00000 251 36.7964 0.00000 252 36.8047 0.00000 253 36.8897 0.00000 254 37.0128 0.00000 255 37.0588 0.00000 256 37.1747 0.00000 257 37.2548 0.00000 258 37.2832 0.00000 259 37.3776 0.00000 260 37.4166 0.00000 261 37.5564 0.00000 262 37.6024 0.00000 263 37.6078 0.00000 264 37.6425 0.00000 265 38.2975 0.00000 266 38.4823 0.00000 267 38.5150 0.00000 268 38.6261 0.00000 269 38.7354 0.00000 270 39.0223 0.00000 271 39.0629 0.00000 272 39.1180 0.00000 273 39.2842 0.00000 274 39.2886 0.00000 275 39.3161 0.00000 276 39.4839 0.00000 277 39.8306 0.00000 278 39.9949 0.00000 279 40.0045 0.00000 280 40.3931 0.00000 281 40.3970 0.00000 282 40.4273 0.00000 283 40.8908 0.00000 284 40.9457 0.00000 285 41.1415 0.00000 286 41.1522 0.00000 287 41.3154 0.00000 288 41.5091 0.00000 289 41.5836 0.00000 290 41.5990 0.00000 291 41.6975 0.00000 292 41.9604 0.00000 293 42.0479 0.00000 294 42.3055 0.00000 295 42.3515 0.00000 296 42.4757 0.00000 297 42.5656 0.00000 298 42.8535 0.00000 299 42.9574 0.00000 300 43.0561 0.00000 301 43.2043 0.00000 302 43.2551 0.00000 303 43.2930 0.00000 304 43.3963 0.00000 305 43.5481 0.00000 306 43.6524 0.00000 307 43.7837 0.00000 308 43.9735 0.00000 309 44.2472 0.00000 310 44.2899 0.00000 311 44.5450 0.00000 312 44.5735 0.00000 313 44.6075 0.00000 314 44.8776 0.00000 315 44.9643 0.00000 316 45.2964 0.00000 317 45.3732 0.00000 318 45.4031 0.00000 319 45.4871 0.00000 320 45.6035 0.00000 321 45.6483 0.00000 322 45.8162 0.00000 323 45.8570 0.00000 324 45.9226 0.00000 325 46.1268 0.00000 326 46.1757 0.00000 327 46.3519 0.00000 328 46.4549 0.00000 329 46.7474 0.00000 330 46.8364 0.00000 331 46.9572 0.00000 332 47.0547 0.00000 333 47.3029 0.00000 334 47.4809 0.00000 335 47.5414 0.00000 336 47.7454 0.00000 337 47.8383 0.00000 338 47.8869 0.00000 339 47.8944 0.00000 340 47.9656 0.00000 341 48.0050 0.00000 342 48.5363 0.00000 343 48.5510 0.00000 344 48.5965 0.00000 345 48.8715 0.00000 346 49.0293 0.00000 347 49.1171 0.00000 348 49.1231 0.00000 349 49.1327 0.00000 350 49.1632 0.00000 351 49.4110 0.00000 352 49.4502 0.00000 353 49.4721 0.00000 354 49.5046 0.00000 355 49.6787 0.00000 356 49.7337 0.00000 357 49.9442 0.00000 358 50.1018 0.00000 359 50.1866 0.00000 360 50.3528 0.00000 361 50.4531 0.00000 362 50.5631 0.00000 363 50.6616 0.00000 364 51.1192 0.00000 365 51.1950 0.00000 366 51.3273 0.00000 367 51.4368 0.00000 368 51.4959 0.00000 369 51.5362 0.00000 370 51.7299 0.00000 371 51.9268 0.00000 372 51.9509 0.00000 373 51.9776 0.00000 374 52.2635 0.00000 375 52.4616 0.00000 376 52.5691 0.00000 377 52.5975 0.00000 378 52.6699 0.00000 379 52.8809 0.00000 380 53.1912 0.00000 381 53.3114 0.00000 382 53.3436 0.00000 383 53.3569 0.00000 384 53.5575 0.00000 385 53.7655 0.00000 386 53.9039 0.00000 387 53.9695 0.00000 388 54.0976 0.00000 389 54.2174 0.00000 390 54.3950 0.00000 391 54.5201 0.00000 392 54.5772 0.00000 393 54.7127 0.00000 394 54.9056 0.00000 395 54.9334 0.00000 396 54.9664 0.00000 397 55.0088 0.00000 398 55.2705 0.00000 399 55.3539 0.00000 400 55.3860 0.00000 401 55.5152 0.00000 402 55.6760 0.00000 403 55.8525 0.00000 404 55.9299 0.00000 405 55.9390 0.00000 406 55.9892 0.00000 407 56.0883 0.00000 408 56.1964 0.00000 409 56.3467 0.00000 410 56.4839 0.00000 411 56.6734 0.00000 412 56.7603 0.00000 413 57.0564 0.00000 414 57.1667 0.00000 415 57.3217 0.00000 416 57.3798 0.00000 417 57.5743 0.00000 418 57.6711 0.00000 419 57.8122 0.00000 420 57.8372 0.00000 421 58.1911 0.00000 422 58.2315 0.00000 423 58.2995 0.00000 424 58.3764 0.00000 425 58.6738 0.00000 426 58.8372 0.00000 427 59.1025 0.00000 428 59.2172 0.00000 429 59.4001 0.00000 430 59.5058 0.00000 431 59.5166 0.00000 432 59.6199 0.00000 433 59.7724 0.00000 434 59.9218 0.00000 435 60.1233 0.00000 436 60.1605 0.00000 437 60.2429 0.00000 438 60.3655 0.00000 439 60.5616 0.00000 440 60.6895 0.00000 441 60.7801 0.00000 442 60.8082 0.00000 443 60.8667 0.00000 444 61.0385 0.00000 445 61.1831 0.00000 446 61.2738 0.00000 447 61.3856 0.00000 448 61.7740 0.00000 449 61.7896 0.00000 450 61.8858 0.00000 451 62.0493 0.00000 452 62.0896 0.00000 453 62.2508 0.00000 454 62.4266 0.00000 455 62.4961 0.00000 456 62.6406 0.00000 457 62.7988 0.00000 458 62.9995 0.00000 459 63.1123 0.00000 460 63.3979 0.00000 461 63.5348 0.00000 462 63.6155 0.00000 463 63.8366 0.00000 464 63.9005 0.00000 465 64.0969 0.00000 466 64.3050 0.00000 467 64.4504 0.00000 468 64.5668 0.00000 469 64.7943 0.00000 470 65.0788 0.00000 471 65.2241 0.00000 472 65.3050 0.00000 473 65.5028 0.00000 474 65.7929 0.00000 475 65.8970 0.00000 476 66.2157 0.00000 477 66.6080 0.00000 478 66.7335 0.00000 479 66.8546 0.00000 480 67.5684 0.00000 k-point 6 : -0.4000 0.2000 0.0000 band No. band energies occupation 1 -59.2407 1.00000 2 -59.2407 1.00000 3 -59.2404 1.00000 4 -59.2403 1.00000 5 -33.1984 1.00000 6 -33.1980 1.00000 7 -33.1975 1.00000 8 -33.1965 1.00000 9 -33.1963 1.00000 10 -33.1949 1.00000 11 -33.1945 1.00000 12 -33.1939 1.00000 13 -33.1712 1.00000 14 -33.1694 1.00000 15 -33.1663 1.00000 16 -33.1642 1.00000 17 -16.8672 1.00000 18 -16.8662 1.00000 19 -16.8420 1.00000 20 -16.8366 1.00000 21 -16.8234 1.00000 22 -16.8187 1.00000 23 -16.8157 1.00000 24 -16.7949 1.00000 25 -16.7873 1.00000 26 -16.7784 1.00000 27 -16.7739 1.00000 28 -16.7733 1.00000 29 -16.7655 1.00000 30 -16.7560 1.00000 31 -16.7559 1.00000 32 -16.7556 1.00000 33 -16.7499 1.00000 34 -16.7438 1.00000 35 -16.7329 1.00000 36 -16.7288 1.00000 37 -12.7159 1.00000 38 -12.3906 1.00000 39 -12.2931 1.00000 40 -12.2889 1.00000 41 -12.0614 1.00000 42 -12.0161 1.00000 43 -11.7695 1.00000 44 -11.7022 1.00000 45 -11.6341 1.00000 46 -11.6176 1.00000 47 -11.6046 1.00000 48 -11.4812 1.00000 49 -11.4716 1.00000 50 -11.4039 1.00000 51 -11.3823 1.00000 52 -11.3734 1.00000 53 -4.4981 1.00000 54 -4.3292 1.00000 55 -4.0553 1.00000 56 -3.9191 1.00000 57 -0.1113 1.00000 58 -0.0896 1.00000 59 0.0263 1.00000 60 0.2311 1.00000 61 0.2658 1.00000 62 0.2854 1.00000 63 0.4510 1.00000 64 0.5593 1.00000 65 1.0192 1.00000 66 1.0272 1.00000 67 1.3441 1.00000 68 1.3478 1.00000 69 1.4652 1.00000 70 1.4960 1.00000 71 1.5500 1.00000 72 1.6183 1.00000 73 1.7168 1.00000 74 1.7469 1.00000 75 1.7624 1.00000 76 1.7867 1.00000 77 1.8587 1.00000 78 1.9218 1.00000 79 2.0459 1.00000 80 2.1912 1.00000 81 2.2061 1.00000 82 2.2215 1.00000 83 2.5378 1.00000 84 2.7406 1.00000 85 2.7943 1.00000 86 2.8181 1.00000 87 2.8319 1.00000 88 2.9849 1.00000 89 3.1920 1.00000 90 3.2014 1.00000 91 3.4765 1.00000 92 3.5007 1.00000 93 3.5285 1.00000 94 3.6136 1.00000 95 3.7874 1.00000 96 3.8239 1.00000 97 3.9535 1.00000 98 4.0503 1.00000 99 4.1602 1.00000 100 4.1680 1.00000 101 4.4362 1.00000 102 4.6677 1.00000 103 4.8553 1.00000 104 5.1643 1.00000 105 7.3211 0.00000 106 7.4468 0.00000 107 7.7226 0.00000 108 7.9310 0.00000 109 7.9562 0.00000 110 8.0461 0.00000 111 8.1157 0.00000 112 8.2248 0.00000 113 8.5556 0.00000 114 8.5770 0.00000 115 8.9064 0.00000 116 9.0149 0.00000 117 9.0716 0.00000 118 9.2911 0.00000 119 9.3463 0.00000 120 9.4259 0.00000 121 9.6047 0.00000 122 9.6367 0.00000 123 9.7312 0.00000 124 9.7524 0.00000 125 10.2321 0.00000 126 10.7623 0.00000 127 11.0989 0.00000 128 11.1388 0.00000 129 11.2774 0.00000 130 11.2864 0.00000 131 11.6976 0.00000 132 11.9174 0.00000 133 12.2702 0.00000 134 12.4567 0.00000 135 12.4906 0.00000 136 12.5670 0.00000 137 15.6013 0.00000 138 15.6948 0.00000 139 15.7629 0.00000 140 15.8054 0.00000 141 16.0052 0.00000 142 16.3234 0.00000 143 16.6813 0.00000 144 17.0058 0.00000 145 17.4359 0.00000 146 17.7858 0.00000 147 18.2333 0.00000 148 18.3439 0.00000 149 18.6129 0.00000 150 18.8663 0.00000 151 19.0463 0.00000 152 19.1123 0.00000 153 19.1826 0.00000 154 19.2467 0.00000 155 19.2739 0.00000 156 19.6123 0.00000 157 19.7842 0.00000 158 20.0862 0.00000 159 20.1525 0.00000 160 20.1765 0.00000 161 20.3669 0.00000 162 20.9720 0.00000 163 21.0116 0.00000 164 21.1772 0.00000 165 21.2463 0.00000 166 21.2555 0.00000 167 21.4357 0.00000 168 21.7775 0.00000 169 21.8119 0.00000 170 22.4087 0.00000 171 22.4352 0.00000 172 22.9687 0.00000 173 23.2524 0.00000 174 23.2876 0.00000 175 23.3477 0.00000 176 23.4053 0.00000 177 23.7117 0.00000 178 23.7719 0.00000 179 23.9366 0.00000 180 24.4124 0.00000 181 24.5453 0.00000 182 24.6788 0.00000 183 25.5061 0.00000 184 25.7998 0.00000 185 25.8267 0.00000 186 25.9270 0.00000 187 26.0123 0.00000 188 26.4513 0.00000 189 26.8014 0.00000 190 26.9615 0.00000 191 26.9730 0.00000 192 27.0990 0.00000 193 27.2003 0.00000 194 27.2146 0.00000 195 27.2913 0.00000 196 27.3586 0.00000 197 27.4093 0.00000 198 27.7596 0.00000 199 27.8459 0.00000 200 27.8602 0.00000 201 28.1356 0.00000 202 28.1924 0.00000 203 28.3063 0.00000 204 28.6066 0.00000 205 28.6523 0.00000 206 29.0021 0.00000 207 29.0993 0.00000 208 29.1353 0.00000 209 29.2916 0.00000 210 29.4302 0.00000 211 29.4569 0.00000 212 29.7862 0.00000 213 29.8119 0.00000 214 29.8384 0.00000 215 29.8551 0.00000 216 29.9259 0.00000 217 30.0276 0.00000 218 30.2992 0.00000 219 30.4605 0.00000 220 30.7103 0.00000 221 30.9219 0.00000 222 30.9853 0.00000 223 31.1386 0.00000 224 31.2263 0.00000 225 31.2274 0.00000 226 31.6108 0.00000 227 32.1173 0.00000 228 32.3271 0.00000 229 32.3383 0.00000 230 32.5338 0.00000 231 32.5414 0.00000 232 32.9191 0.00000 233 33.2898 0.00000 234 33.3581 0.00000 235 33.5221 0.00000 236 33.6260 0.00000 237 33.7586 0.00000 238 33.9224 0.00000 239 34.4631 0.00000 240 34.5247 0.00000 241 34.6546 0.00000 242 34.6629 0.00000 243 34.7312 0.00000 244 35.1012 0.00000 245 35.2254 0.00000 246 35.4800 0.00000 247 35.8171 0.00000 248 35.8669 0.00000 249 35.9179 0.00000 250 35.9674 0.00000 251 36.1909 0.00000 252 36.7168 0.00000 253 36.7316 0.00000 254 36.9005 0.00000 255 36.9084 0.00000 256 36.9634 0.00000 257 36.9908 0.00000 258 37.2873 0.00000 259 37.3721 0.00000 260 37.5116 0.00000 261 37.7303 0.00000 262 37.8693 0.00000 263 38.0027 0.00000 264 38.2388 0.00000 265 38.4464 0.00000 266 38.5485 0.00000 267 38.6954 0.00000 268 38.7401 0.00000 269 38.7792 0.00000 270 38.9219 0.00000 271 39.0694 0.00000 272 39.1001 0.00000 273 39.1616 0.00000 274 39.2841 0.00000 275 39.5333 0.00000 276 39.7196 0.00000 277 39.7644 0.00000 278 39.8395 0.00000 279 40.1321 0.00000 280 40.2560 0.00000 281 40.3591 0.00000 282 40.6774 0.00000 283 40.7424 0.00000 284 41.0255 0.00000 285 41.0397 0.00000 286 41.2247 0.00000 287 41.2651 0.00000 288 41.4035 0.00000 289 41.5136 0.00000 290 41.5675 0.00000 291 41.7762 0.00000 292 41.7885 0.00000 293 42.0368 0.00000 294 42.0405 0.00000 295 42.0902 0.00000 296 42.2789 0.00000 297 42.5840 0.00000 298 42.6909 0.00000 299 43.0294 0.00000 300 43.1381 0.00000 301 43.2070 0.00000 302 43.2150 0.00000 303 43.4020 0.00000 304 43.4248 0.00000 305 43.5123 0.00000 306 43.6930 0.00000 307 43.9616 0.00000 308 44.2666 0.00000 309 44.3176 0.00000 310 44.3700 0.00000 311 44.4244 0.00000 312 44.5406 0.00000 313 44.6918 0.00000 314 44.7773 0.00000 315 44.9448 0.00000 316 45.2141 0.00000 317 45.4593 0.00000 318 45.4800 0.00000 319 45.5168 0.00000 320 45.5902 0.00000 321 45.6499 0.00000 322 45.6958 0.00000 323 45.8999 0.00000 324 45.9919 0.00000 325 46.0040 0.00000 326 46.1751 0.00000 327 46.2215 0.00000 328 46.2349 0.00000 329 46.4173 0.00000 330 46.7197 0.00000 331 47.1102 0.00000 332 47.2408 0.00000 333 47.3508 0.00000 334 47.4587 0.00000 335 47.4984 0.00000 336 47.6150 0.00000 337 47.6739 0.00000 338 47.7794 0.00000 339 48.1060 0.00000 340 48.1501 0.00000 341 48.3485 0.00000 342 48.4974 0.00000 343 48.6184 0.00000 344 48.7014 0.00000 345 48.8726 0.00000 346 48.8939 0.00000 347 48.9363 0.00000 348 49.0693 0.00000 349 49.1886 0.00000 350 49.3451 0.00000 351 49.4805 0.00000 352 49.5255 0.00000 353 49.5952 0.00000 354 49.8999 0.00000 355 49.9353 0.00000 356 50.0599 0.00000 357 50.0902 0.00000 358 50.0955 0.00000 359 50.1605 0.00000 360 50.2554 0.00000 361 50.3612 0.00000 362 50.6482 0.00000 363 50.7372 0.00000 364 50.7586 0.00000 365 50.8521 0.00000 366 51.1443 0.00000 367 51.1623 0.00000 368 51.5372 0.00000 369 51.5406 0.00000 370 51.6007 0.00000 371 51.7330 0.00000 372 51.8991 0.00000 373 52.0125 0.00000 374 52.2529 0.00000 375 52.2562 0.00000 376 52.5237 0.00000 377 52.7660 0.00000 378 52.8564 0.00000 379 52.8705 0.00000 380 52.9807 0.00000 381 53.0291 0.00000 382 53.3047 0.00000 383 53.4920 0.00000 384 53.6171 0.00000 385 53.7854 0.00000 386 53.8200 0.00000 387 53.8460 0.00000 388 54.0960 0.00000 389 54.1470 0.00000 390 54.1589 0.00000 391 54.4487 0.00000 392 54.5102 0.00000 393 54.5823 0.00000 394 54.7409 0.00000 395 54.7942 0.00000 396 55.1915 0.00000 397 55.2062 0.00000 398 55.2159 0.00000 399 55.3373 0.00000 400 55.4647 0.00000 401 55.5813 0.00000 402 55.6697 0.00000 403 55.7079 0.00000 404 56.1157 0.00000 405 56.2248 0.00000 406 56.2408 0.00000 407 56.2557 0.00000 408 56.4761 0.00000 409 56.7273 0.00000 410 56.8625 0.00000 411 56.9191 0.00000 412 57.0047 0.00000 413 57.1072 0.00000 414 57.2085 0.00000 415 57.3249 0.00000 416 57.4593 0.00000 417 57.5139 0.00000 418 57.7753 0.00000 419 57.8863 0.00000 420 58.1274 0.00000 421 58.1776 0.00000 422 58.4180 0.00000 423 58.4544 0.00000 424 58.6097 0.00000 425 58.6522 0.00000 426 58.6719 0.00000 427 58.7569 0.00000 428 58.7750 0.00000 429 58.9935 0.00000 430 59.2552 0.00000 431 59.4214 0.00000 432 59.4707 0.00000 433 59.6974 0.00000 434 59.8023 0.00000 435 59.9150 0.00000 436 60.0630 0.00000 437 60.1965 0.00000 438 60.2460 0.00000 439 60.2950 0.00000 440 60.4861 0.00000 441 60.7228 0.00000 442 60.9517 0.00000 443 60.9831 0.00000 444 61.0731 0.00000 445 61.1304 0.00000 446 61.1665 0.00000 447 61.3030 0.00000 448 61.7160 0.00000 449 61.9186 0.00000 450 62.0372 0.00000 451 62.1450 0.00000 452 62.2252 0.00000 453 62.3450 0.00000 454 62.4112 0.00000 455 62.4886 0.00000 456 62.6199 0.00000 457 62.7995 0.00000 458 62.9837 0.00000 459 63.0758 0.00000 460 63.2609 0.00000 461 63.4329 0.00000 462 63.4463 0.00000 463 63.6411 0.00000 464 63.8051 0.00000 465 64.0083 0.00000 466 64.1385 0.00000 467 64.2701 0.00000 468 64.4212 0.00000 469 64.5748 0.00000 470 64.7746 0.00000 471 65.1883 0.00000 472 65.3420 0.00000 473 65.5402 0.00000 474 65.6845 0.00000 475 65.9136 0.00000 476 66.1413 0.00000 477 66.4165 0.00000 478 66.7802 0.00000 479 67.3786 0.00000 480 67.8076 0.00000 k-point 7 : 0.4000 0.4000 0.0000 band No. band energies occupation 1 -59.2406 1.00000 2 -59.2404 1.00000 3 -59.2404 1.00000 4 -59.2403 1.00000 5 -33.1974 1.00000 6 -33.1974 1.00000 7 -33.1970 1.00000 8 -33.1964 1.00000 9 -33.1963 1.00000 10 -33.1956 1.00000 11 -33.1953 1.00000 12 -33.1952 1.00000 13 -33.1694 1.00000 14 -33.1674 1.00000 15 -33.1674 1.00000 16 -33.1656 1.00000 17 -16.8689 1.00000 18 -16.8644 1.00000 19 -16.8586 1.00000 20 -16.8509 1.00000 21 -16.8117 1.00000 22 -16.8037 1.00000 23 -16.8029 1.00000 24 -16.7950 1.00000 25 -16.7888 1.00000 26 -16.7792 1.00000 27 -16.7761 1.00000 28 -16.7748 1.00000 29 -16.7658 1.00000 30 -16.7655 1.00000 31 -16.7620 1.00000 32 -16.7610 1.00000 33 -16.7462 1.00000 34 -16.7382 1.00000 35 -16.7357 1.00000 36 -16.7326 1.00000 37 -12.4577 1.00000 38 -12.1992 1.00000 39 -12.1407 1.00000 40 -12.0664 1.00000 41 -12.0186 1.00000 42 -11.9528 1.00000 43 -11.8917 1.00000 44 -11.8481 1.00000 45 -11.7789 1.00000 46 -11.7150 1.00000 47 -11.6626 1.00000 48 -11.6033 1.00000 49 -11.5685 1.00000 50 -11.5058 1.00000 51 -11.4530 1.00000 52 -11.4301 1.00000 53 -4.3410 1.00000 54 -4.1781 1.00000 55 -4.1583 1.00000 56 -4.0099 1.00000 57 -0.1346 1.00000 58 0.0266 1.00000 59 0.0878 1.00000 60 0.1210 1.00000 61 0.1604 1.00000 62 0.1886 1.00000 63 0.1952 1.00000 64 0.2131 1.00000 65 0.9957 1.00000 66 1.0665 1.00000 67 1.1320 1.00000 68 1.2534 1.00000 69 1.6181 1.00000 70 1.6865 1.00000 71 1.7388 1.00000 72 1.7462 1.00000 73 1.8632 1.00000 74 1.9243 1.00000 75 1.9633 1.00000 76 1.9655 1.00000 77 1.9996 1.00000 78 2.0876 1.00000 79 2.0932 1.00000 80 2.1779 1.00000 81 2.2047 1.00000 82 2.2900 1.00000 83 2.4955 1.00000 84 2.4990 1.00000 85 2.5451 1.00000 86 2.7442 1.00000 87 2.7484 1.00000 88 2.9335 1.00000 89 2.9668 1.00000 90 3.3359 1.00000 91 3.3438 1.00000 92 3.5040 1.00000 93 3.7157 1.00000 94 3.7521 1.00000 95 3.7719 1.00000 96 3.7795 1.00000 97 3.9910 1.00000 98 3.9968 1.00000 99 4.1557 1.00000 100 4.2522 1.00000 101 4.5003 1.00000 102 4.8028 1.00000 103 4.8225 1.00000 104 5.1454 1.00000 105 7.5940 0.00000 106 7.6238 0.00000 107 7.8571 0.00000 108 7.9008 0.00000 109 7.9365 0.00000 110 8.0970 0.00000 111 8.1473 0.00000 112 8.1944 0.00000 113 8.5373 0.00000 114 8.6010 0.00000 115 8.7313 0.00000 116 8.8595 0.00000 117 8.8987 0.00000 118 8.9015 0.00000 119 9.1800 0.00000 120 9.3590 0.00000 121 9.4593 0.00000 122 9.5770 0.00000 123 9.6434 0.00000 124 9.6980 0.00000 125 10.8663 0.00000 126 10.8902 0.00000 127 11.3044 0.00000 128 11.3048 0.00000 129 11.3831 0.00000 130 11.3947 0.00000 131 11.5153 0.00000 132 11.5800 0.00000 133 12.2702 0.00000 134 12.3388 0.00000 135 12.4842 0.00000 136 12.5311 0.00000 137 15.6344 0.00000 138 15.8389 0.00000 139 15.9980 0.00000 140 16.1086 0.00000 141 16.5445 0.00000 142 16.5842 0.00000 143 16.6945 0.00000 144 16.8716 0.00000 145 17.1495 0.00000 146 17.6700 0.00000 147 17.9024 0.00000 148 18.0028 0.00000 149 18.7936 0.00000 150 19.0697 0.00000 151 19.0920 0.00000 152 19.0944 0.00000 153 19.1195 0.00000 154 19.5248 0.00000 155 19.5552 0.00000 156 19.5607 0.00000 157 19.9360 0.00000 158 20.1211 0.00000 159 20.1603 0.00000 160 20.1731 0.00000 161 20.6181 0.00000 162 20.7179 0.00000 163 20.7617 0.00000 164 20.8574 0.00000 165 21.1947 0.00000 166 21.3536 0.00000 167 21.3606 0.00000 168 21.3845 0.00000 169 21.8525 0.00000 170 21.9803 0.00000 171 22.2009 0.00000 172 22.2136 0.00000 173 22.4628 0.00000 174 22.9211 0.00000 175 22.9787 0.00000 176 23.0912 0.00000 177 23.2619 0.00000 178 24.0032 0.00000 179 24.3461 0.00000 180 24.4948 0.00000 181 24.5043 0.00000 182 24.9275 0.00000 183 25.1572 0.00000 184 25.5214 0.00000 185 26.0679 0.00000 186 26.0680 0.00000 187 26.1957 0.00000 188 26.3201 0.00000 189 26.3687 0.00000 190 26.3839 0.00000 191 26.6134 0.00000 192 26.7420 0.00000 193 27.4601 0.00000 194 27.6617 0.00000 195 27.8121 0.00000 196 27.8373 0.00000 197 27.9153 0.00000 198 27.9453 0.00000 199 28.0071 0.00000 200 28.1051 0.00000 201 28.1743 0.00000 202 28.2788 0.00000 203 28.3653 0.00000 204 28.3928 0.00000 205 28.7223 0.00000 206 28.7361 0.00000 207 28.7379 0.00000 208 28.9422 0.00000 209 29.4208 0.00000 210 29.5542 0.00000 211 29.5741 0.00000 212 29.6729 0.00000 213 29.7639 0.00000 214 29.8651 0.00000 215 29.9256 0.00000 216 30.2259 0.00000 217 30.2304 0.00000 218 30.3192 0.00000 219 30.7401 0.00000 220 30.7423 0.00000 221 31.0476 0.00000 222 31.1203 0.00000 223 31.5855 0.00000 224 31.6590 0.00000 225 31.6967 0.00000 226 31.8011 0.00000 227 31.9152 0.00000 228 32.1904 0.00000 229 32.3390 0.00000 230 32.5527 0.00000 231 32.6945 0.00000 232 33.1154 0.00000 233 33.3089 0.00000 234 33.4027 0.00000 235 33.5377 0.00000 236 33.6410 0.00000 237 33.8211 0.00000 238 33.8463 0.00000 239 34.0706 0.00000 240 34.5319 0.00000 241 34.8413 0.00000 242 34.8502 0.00000 243 35.0159 0.00000 244 35.3983 0.00000 245 35.6128 0.00000 246 35.6954 0.00000 247 35.7528 0.00000 248 35.8828 0.00000 249 35.9826 0.00000 250 36.0486 0.00000 251 36.2351 0.00000 252 36.5490 0.00000 253 36.7476 0.00000 254 36.9817 0.00000 255 37.0572 0.00000 256 37.2009 0.00000 257 37.3643 0.00000 258 37.5260 0.00000 259 37.5857 0.00000 260 37.7156 0.00000 261 37.7176 0.00000 262 37.9547 0.00000 263 37.9863 0.00000 264 38.1272 0.00000 265 38.6333 0.00000 266 38.7368 0.00000 267 38.8067 0.00000 268 38.9372 0.00000 269 39.0392 0.00000 270 39.0495 0.00000 271 39.0622 0.00000 272 39.1050 0.00000 273 39.1678 0.00000 274 39.3569 0.00000 275 39.4782 0.00000 276 39.6263 0.00000 277 40.0139 0.00000 278 40.1127 0.00000 279 40.1135 0.00000 280 40.2671 0.00000 281 40.4793 0.00000 282 40.5622 0.00000 283 40.6321 0.00000 284 40.6356 0.00000 285 40.9907 0.00000 286 41.1181 0.00000 287 41.4424 0.00000 288 41.5085 0.00000 289 41.5697 0.00000 290 41.6211 0.00000 291 41.7285 0.00000 292 41.9776 0.00000 293 42.0051 0.00000 294 42.1906 0.00000 295 42.2262 0.00000 296 42.3567 0.00000 297 42.6007 0.00000 298 42.6894 0.00000 299 42.7850 0.00000 300 42.9029 0.00000 301 42.9806 0.00000 302 43.2895 0.00000 303 43.3561 0.00000 304 43.4398 0.00000 305 43.4467 0.00000 306 43.7032 0.00000 307 43.9567 0.00000 308 43.9645 0.00000 309 44.3543 0.00000 310 44.3689 0.00000 311 44.4687 0.00000 312 44.5025 0.00000 313 44.5427 0.00000 314 44.8375 0.00000 315 44.9963 0.00000 316 45.0336 0.00000 317 45.0902 0.00000 318 45.2118 0.00000 319 45.4403 0.00000 320 45.5370 0.00000 321 45.5542 0.00000 322 45.8334 0.00000 323 45.8613 0.00000 324 46.1358 0.00000 325 46.3800 0.00000 326 46.4137 0.00000 327 46.4991 0.00000 328 46.5547 0.00000 329 46.6055 0.00000 330 46.7212 0.00000 331 46.9781 0.00000 332 47.0324 0.00000 333 47.0497 0.00000 334 47.3760 0.00000 335 47.4523 0.00000 336 47.4842 0.00000 337 47.6141 0.00000 338 47.6573 0.00000 339 47.7500 0.00000 340 47.9957 0.00000 341 48.0903 0.00000 342 48.2243 0.00000 343 48.3895 0.00000 344 48.4459 0.00000 345 48.5082 0.00000 346 48.8065 0.00000 347 48.8827 0.00000 348 49.0462 0.00000 349 49.0612 0.00000 350 49.1083 0.00000 351 49.2838 0.00000 352 49.4751 0.00000 353 49.5061 0.00000 354 49.5199 0.00000 355 49.5390 0.00000 356 49.7526 0.00000 357 49.7578 0.00000 358 49.7895 0.00000 359 49.9725 0.00000 360 50.1728 0.00000 361 50.1926 0.00000 362 50.4002 0.00000 363 50.6468 0.00000 364 50.6736 0.00000 365 50.7737 0.00000 366 50.8514 0.00000 367 50.9991 0.00000 368 51.0828 0.00000 369 51.1582 0.00000 370 51.5178 0.00000 371 51.6489 0.00000 372 51.6930 0.00000 373 51.9416 0.00000 374 51.9889 0.00000 375 52.0753 0.00000 376 52.3314 0.00000 377 52.3621 0.00000 378 52.4236 0.00000 379 52.4994 0.00000 380 52.5926 0.00000 381 52.8517 0.00000 382 52.8661 0.00000 383 53.0166 0.00000 384 53.2684 0.00000 385 53.5339 0.00000 386 53.6216 0.00000 387 53.6418 0.00000 388 53.6518 0.00000 389 53.7892 0.00000 390 54.0705 0.00000 391 54.0893 0.00000 392 54.5527 0.00000 393 54.6342 0.00000 394 54.6700 0.00000 395 54.6874 0.00000 396 54.7294 0.00000 397 54.7771 0.00000 398 54.9656 0.00000 399 55.2888 0.00000 400 55.5046 0.00000 401 55.6081 0.00000 402 55.6637 0.00000 403 55.6697 0.00000 404 55.9815 0.00000 405 56.1377 0.00000 406 56.3884 0.00000 407 56.3979 0.00000 408 56.4714 0.00000 409 56.5298 0.00000 410 56.6677 0.00000 411 56.6890 0.00000 412 56.7732 0.00000 413 56.8201 0.00000 414 56.9067 0.00000 415 57.2088 0.00000 416 57.5025 0.00000 417 57.5204 0.00000 418 57.6276 0.00000 419 57.6707 0.00000 420 57.8386 0.00000 421 57.8676 0.00000 422 58.0507 0.00000 423 58.1832 0.00000 424 58.5164 0.00000 425 58.5454 0.00000 426 58.7685 0.00000 427 58.8041 0.00000 428 58.9134 0.00000 429 59.1495 0.00000 430 59.3066 0.00000 431 59.4751 0.00000 432 59.7010 0.00000 433 59.7722 0.00000 434 59.8636 0.00000 435 59.9567 0.00000 436 60.0600 0.00000 437 60.4461 0.00000 438 60.4725 0.00000 439 60.5631 0.00000 440 60.8206 0.00000 441 60.8720 0.00000 442 60.9376 0.00000 443 61.0887 0.00000 444 61.1888 0.00000 445 61.2900 0.00000 446 61.4666 0.00000 447 61.5377 0.00000 448 61.7197 0.00000 449 61.8852 0.00000 450 62.0524 0.00000 451 62.2207 0.00000 452 62.2719 0.00000 453 62.4679 0.00000 454 62.5104 0.00000 455 62.6835 0.00000 456 62.8055 0.00000 457 62.9104 0.00000 458 62.9496 0.00000 459 63.1431 0.00000 460 63.3797 0.00000 461 63.6725 0.00000 462 63.7798 0.00000 463 64.0941 0.00000 464 64.1773 0.00000 465 64.2188 0.00000 466 64.5474 0.00000 467 64.6933 0.00000 468 64.8357 0.00000 469 65.0162 0.00000 470 65.2092 0.00000 471 65.3071 0.00000 472 65.5899 0.00000 473 65.8543 0.00000 474 66.1489 0.00000 475 66.2971 0.00000 476 66.3944 0.00000 477 66.8196 0.00000 478 67.0472 0.00000 479 67.8801 0.00000 480 68.0596 0.00000 k-point 8 : 0.0000 0.0000 0.3333 band No. band energies occupation 1 -59.2409 1.00000 2 -59.2409 1.00000 3 -59.2403 1.00000 4 -59.2400 1.00000 5 -33.1990 1.00000 6 -33.1990 1.00000 7 -33.1978 1.00000 8 -33.1978 1.00000 9 -33.1938 1.00000 10 -33.1938 1.00000 11 -33.1930 1.00000 12 -33.1930 1.00000 13 -33.1735 1.00000 14 -33.1714 1.00000 15 -33.1652 1.00000 16 -33.1628 1.00000 17 -16.8614 1.00000 18 -16.8550 1.00000 19 -16.8445 1.00000 20 -16.8445 1.00000 21 -16.8296 1.00000 22 -16.8241 1.00000 23 -16.8241 1.00000 24 -16.8109 1.00000 25 -16.7782 1.00000 26 -16.7777 1.00000 27 -16.7756 1.00000 28 -16.7712 1.00000 29 -16.7664 1.00000 30 -16.7553 1.00000 31 -16.7553 1.00000 32 -16.7492 1.00000 33 -16.7343 1.00000 34 -16.7335 1.00000 35 -16.7335 1.00000 36 -16.7330 1.00000 37 -13.1883 1.00000 38 -13.0188 1.00000 39 -12.4574 1.00000 40 -12.1792 1.00000 41 -11.7614 1.00000 42 -11.7614 1.00000 43 -11.6971 1.00000 44 -11.6971 1.00000 45 -11.5029 1.00000 46 -11.4369 1.00000 47 -11.3944 1.00000 48 -11.3944 1.00000 49 -11.3923 1.00000 50 -11.3913 1.00000 51 -11.3295 1.00000 52 -11.3295 1.00000 53 -4.6923 1.00000 54 -4.4721 1.00000 55 -3.9725 1.00000 56 -3.8093 1.00000 57 -0.2657 1.00000 58 0.0727 1.00000 59 0.2095 1.00000 60 0.2095 1.00000 61 0.2383 1.00000 62 0.2383 1.00000 63 0.3517 1.00000 64 0.6387 1.00000 65 0.9651 1.00000 66 1.0434 1.00000 67 1.3343 1.00000 68 1.3343 1.00000 69 1.3904 1.00000 70 1.3904 1.00000 71 1.4901 1.00000 72 1.7041 1.00000 73 1.7246 1.00000 74 1.7646 1.00000 75 1.8979 1.00000 76 1.8979 1.00000 77 1.8980 1.00000 78 2.0144 1.00000 79 2.0144 1.00000 80 2.0605 1.00000 81 2.2749 1.00000 82 2.3423 1.00000 83 2.5163 1.00000 84 2.5163 1.00000 85 2.5794 1.00000 86 2.6313 1.00000 87 2.6313 1.00000 88 2.7671 1.00000 89 2.8897 1.00000 90 3.1509 1.00000 91 3.5455 1.00000 92 3.5455 1.00000 93 3.8471 1.00000 94 3.8766 1.00000 95 3.9262 1.00000 96 3.9262 1.00000 97 3.9828 1.00000 98 4.0545 1.00000 99 4.3178 1.00000 100 4.3325 1.00000 101 4.3325 1.00000 102 4.3738 1.00000 103 4.3738 1.00000 104 4.5266 1.00000 105 7.4987 0.00000 106 7.7293 0.00000 107 7.9432 0.00000 108 7.9802 0.00000 109 8.0331 0.00000 110 8.0978 0.00000 111 8.3664 0.00000 112 8.4841 0.00000 113 8.7261 0.00000 114 8.7261 0.00000 115 8.9627 0.00000 116 8.9627 0.00000 117 9.4355 0.00000 118 9.5029 0.00000 119 9.5394 0.00000 120 9.5394 0.00000 121 9.7146 0.00000 122 9.7146 0.00000 123 9.8216 0.00000 124 9.9614 0.00000 125 10.4669 0.00000 126 10.4669 0.00000 127 10.6017 0.00000 128 10.6017 0.00000 129 11.7389 0.00000 130 11.7389 0.00000 131 11.7563 0.00000 132 11.7587 0.00000 133 11.8661 0.00000 134 11.8661 0.00000 135 12.1638 0.00000 136 12.3331 0.00000 137 13.8201 0.00000 138 14.5641 0.00000 139 15.3921 0.00000 140 15.7042 0.00000 141 15.7963 0.00000 142 15.9883 0.00000 143 16.2357 0.00000 144 16.2972 0.00000 145 18.2485 0.00000 146 18.3492 0.00000 147 18.4630 0.00000 148 18.6233 0.00000 149 18.9102 0.00000 150 18.9102 0.00000 151 19.2623 0.00000 152 19.2623 0.00000 153 19.5243 0.00000 154 19.7884 0.00000 155 20.0108 0.00000 156 20.0108 0.00000 157 20.1633 0.00000 158 20.1633 0.00000 159 20.1770 0.00000 160 20.6986 0.00000 161 20.8595 0.00000 162 20.8595 0.00000 163 21.4615 0.00000 164 21.4615 0.00000 165 22.0407 0.00000 166 22.1686 0.00000 167 22.1686 0.00000 168 22.1759 0.00000 169 22.4657 0.00000 170 22.4657 0.00000 171 22.5956 0.00000 172 22.8379 0.00000 173 23.0000 0.00000 174 23.3461 0.00000 175 23.6309 0.00000 176 23.6947 0.00000 177 24.1504 0.00000 178 24.1504 0.00000 179 24.3827 0.00000 180 24.3827 0.00000 181 24.4011 0.00000 182 25.1488 0.00000 183 25.7146 0.00000 184 25.7906 0.00000 185 25.7906 0.00000 186 25.9215 0.00000 187 26.0927 0.00000 188 26.0927 0.00000 189 26.1568 0.00000 190 26.3225 0.00000 191 26.7096 0.00000 192 26.7096 0.00000 193 26.7316 0.00000 194 26.9393 0.00000 195 27.2434 0.00000 196 27.2434 0.00000 197 27.4627 0.00000 198 27.5067 0.00000 199 27.7876 0.00000 200 27.7876 0.00000 201 28.1362 0.00000 202 28.3268 0.00000 203 28.3268 0.00000 204 28.3366 0.00000 205 28.4439 0.00000 206 28.5862 0.00000 207 28.6346 0.00000 208 28.7404 0.00000 209 29.1381 0.00000 210 29.1529 0.00000 211 29.2002 0.00000 212 29.4681 0.00000 213 29.4681 0.00000 214 29.9268 0.00000 215 29.9268 0.00000 216 29.9433 0.00000 217 30.3701 0.00000 218 30.3701 0.00000 219 30.6339 0.00000 220 30.7526 0.00000 221 30.8616 0.00000 222 30.8616 0.00000 223 31.0439 0.00000 224 31.2555 0.00000 225 31.4319 0.00000 226 31.5298 0.00000 227 32.0014 0.00000 228 32.0014 0.00000 229 32.2843 0.00000 230 32.4523 0.00000 231 32.8628 0.00000 232 32.9977 0.00000 233 32.9977 0.00000 234 33.2714 0.00000 235 33.2714 0.00000 236 33.3426 0.00000 237 33.3850 0.00000 238 33.3850 0.00000 239 33.6858 0.00000 240 33.9473 0.00000 241 34.1039 0.00000 242 34.5151 0.00000 243 34.5151 0.00000 244 34.7066 0.00000 245 34.8615 0.00000 246 35.0011 0.00000 247 35.0011 0.00000 248 35.1697 0.00000 249 35.4685 0.00000 250 35.9039 0.00000 251 36.0857 0.00000 252 36.0857 0.00000 253 36.1453 0.00000 254 36.2101 0.00000 255 36.2101 0.00000 256 36.3385 0.00000 257 36.7021 0.00000 258 36.8425 0.00000 259 37.0795 0.00000 260 37.1363 0.00000 261 37.3110 0.00000 262 37.4596 0.00000 263 37.7701 0.00000 264 38.2444 0.00000 265 38.3172 0.00000 266 38.3172 0.00000 267 38.3917 0.00000 268 38.3917 0.00000 269 38.4610 0.00000 270 38.7110 0.00000 271 38.8995 0.00000 272 39.1555 0.00000 273 39.2354 0.00000 274 39.2354 0.00000 275 39.7203 0.00000 276 39.7203 0.00000 277 40.0109 0.00000 278 40.0590 0.00000 279 40.1518 0.00000 280 40.1928 0.00000 281 40.1928 0.00000 282 40.3230 0.00000 283 40.7990 0.00000 284 40.7990 0.00000 285 40.8836 0.00000 286 40.9269 0.00000 287 40.9309 0.00000 288 41.6796 0.00000 289 41.8516 0.00000 290 41.8516 0.00000 291 41.9267 0.00000 292 41.9426 0.00000 293 41.9426 0.00000 294 42.5318 0.00000 295 42.5318 0.00000 296 42.6304 0.00000 297 42.6304 0.00000 298 42.7857 0.00000 299 42.8824 0.00000 300 42.8824 0.00000 301 42.9214 0.00000 302 43.2450 0.00000 303 43.2450 0.00000 304 43.5482 0.00000 305 43.9726 0.00000 306 43.9782 0.00000 307 43.9782 0.00000 308 44.0560 0.00000 309 44.4759 0.00000 310 44.4759 0.00000 311 44.7975 0.00000 312 45.0521 0.00000 313 45.1000 0.00000 314 45.1885 0.00000 315 45.1885 0.00000 316 45.3792 0.00000 317 45.5297 0.00000 318 45.5297 0.00000 319 45.9887 0.00000 320 46.0692 0.00000 321 46.0692 0.00000 322 46.5547 0.00000 323 46.6284 0.00000 324 46.6284 0.00000 325 47.0569 0.00000 326 47.1358 0.00000 327 47.2342 0.00000 328 47.3002 0.00000 329 47.4153 0.00000 330 47.5921 0.00000 331 47.5921 0.00000 332 47.7924 0.00000 333 47.7924 0.00000 334 48.2063 0.00000 335 48.3811 0.00000 336 48.3811 0.00000 337 48.4718 0.00000 338 48.6659 0.00000 339 48.6659 0.00000 340 49.1397 0.00000 341 49.1801 0.00000 342 49.3824 0.00000 343 49.4382 0.00000 344 49.4382 0.00000 345 49.5634 0.00000 346 49.6252 0.00000 347 49.6290 0.00000 348 49.6274 0.00000 349 49.6433 0.00000 350 49.7862 0.00000 351 49.8486 0.00000 352 49.8487 0.00000 353 49.8997 0.00000 354 50.4455 0.00000 355 50.4455 0.00000 356 50.4591 0.00000 357 50.5683 0.00000 358 50.6086 0.00000 359 50.6835 0.00000 360 50.8463 0.00000 361 51.1253 0.00000 362 51.2329 0.00000 363 51.2330 0.00000 364 51.6243 0.00000 365 51.6565 0.00000 366 51.6566 0.00000 367 51.6988 0.00000 368 51.7613 0.00000 369 51.7617 0.00000 370 51.8469 0.00000 371 52.2390 0.00000 372 52.2395 0.00000 373 52.3382 0.00000 374 52.4435 0.00000 375 52.6706 0.00000 376 52.7104 0.00000 377 52.7110 0.00000 378 53.0590 0.00000 379 53.0596 0.00000 380 53.0744 0.00000 381 53.0749 0.00000 382 53.2740 0.00000 383 53.3682 0.00000 384 53.4028 0.00000 385 53.6120 0.00000 386 53.8654 0.00000 387 53.8666 0.00000 388 54.1175 0.00000 389 54.1391 0.00000 390 54.3252 0.00000 391 54.3269 0.00000 392 54.7057 0.00000 393 54.7229 0.00000 394 54.7255 0.00000 395 54.7857 0.00000 396 54.8992 0.00000 397 54.9019 0.00000 398 54.9562 0.00000 399 55.1536 0.00000 400 55.2362 0.00000 401 55.2400 0.00000 402 55.5547 0.00000 403 55.6102 0.00000 404 55.6164 0.00000 405 55.6812 0.00000 406 56.1393 0.00000 407 56.1460 0.00000 408 56.1929 0.00000 409 56.3443 0.00000 410 56.3513 0.00000 411 56.7216 0.00000 412 56.7253 0.00000 413 56.7555 0.00000 414 56.9016 0.00000 415 56.9931 0.00000 416 57.0198 0.00000 417 57.1327 0.00000 418 57.3292 0.00000 419 57.7036 0.00000 420 57.7109 0.00000 421 57.9610 0.00000 422 58.1729 0.00000 423 58.3384 0.00000 424 58.3525 0.00000 425 58.4533 0.00000 426 58.4637 0.00000 427 58.5098 0.00000 428 58.5738 0.00000 429 58.6181 0.00000 430 58.6548 0.00000 431 58.6872 0.00000 432 58.7490 0.00000 433 58.7955 0.00000 434 58.8302 0.00000 435 58.9609 0.00000 436 59.0932 0.00000 437 59.2110 0.00000 438 59.2495 0.00000 439 59.2744 0.00000 440 59.4425 0.00000 441 59.9254 0.00000 442 60.0162 0.00000 443 60.0499 0.00000 444 60.1010 0.00000 445 60.5537 0.00000 446 60.6511 0.00000 447 60.7535 0.00000 448 61.0648 0.00000 449 61.2280 0.00000 450 61.3307 0.00000 451 61.5561 0.00000 452 61.6842 0.00000 453 61.7406 0.00000 454 61.9645 0.00000 455 62.1022 0.00000 456 62.2958 0.00000 457 62.3401 0.00000 458 62.6519 0.00000 459 62.7655 0.00000 460 62.7923 0.00000 461 62.8322 0.00000 462 62.9490 0.00000 463 62.9748 0.00000 464 63.2741 0.00000 465 63.3707 0.00000 466 63.5189 0.00000 467 63.9528 0.00000 468 64.1352 0.00000 469 64.3029 0.00000 470 64.5043 0.00000 471 64.7450 0.00000 472 65.0190 0.00000 473 65.1529 0.00000 474 65.4318 0.00000 475 65.6356 0.00000 476 65.8318 0.00000 477 66.3970 0.00000 478 66.6094 0.00000 479 66.9393 0.00000 480 67.9222 0.00000 k-point 9 : 0.2000 0.0000 0.3333 band No. band energies occupation 1 -59.2408 1.00000 2 -59.2407 1.00000 3 -59.2403 1.00000 4 -59.2401 1.00000 5 -33.1987 1.00000 6 -33.1986 1.00000 7 -33.1979 1.00000 8 -33.1977 1.00000 9 -33.1945 1.00000 10 -33.1937 1.00000 11 -33.1934 1.00000 12 -33.1930 1.00000 13 -33.1729 1.00000 14 -33.1710 1.00000 15 -33.1652 1.00000 16 -33.1631 1.00000 17 -16.8617 1.00000 18 -16.8560 1.00000 19 -16.8488 1.00000 20 -16.8385 1.00000 21 -16.8328 1.00000 22 -16.8211 1.00000 23 -16.8199 1.00000 24 -16.8011 1.00000 25 -16.7800 1.00000 26 -16.7774 1.00000 27 -16.7751 1.00000 28 -16.7717 1.00000 29 -16.7708 1.00000 30 -16.7614 1.00000 31 -16.7527 1.00000 32 -16.7481 1.00000 33 -16.7436 1.00000 34 -16.7326 1.00000 35 -16.7325 1.00000 36 -16.7305 1.00000 37 -13.0764 1.00000 38 -12.9124 1.00000 39 -12.3818 1.00000 40 -12.1331 1.00000 41 -11.9381 1.00000 42 -11.8483 1.00000 43 -11.7298 1.00000 44 -11.6659 1.00000 45 -11.5777 1.00000 46 -11.4910 1.00000 47 -11.4568 1.00000 48 -11.4107 1.00000 49 -11.3995 1.00000 50 -11.3461 1.00000 51 -11.3334 1.00000 52 -11.3112 1.00000 53 -4.6445 1.00000 54 -4.4480 1.00000 55 -3.9846 1.00000 56 -3.8374 1.00000 57 -0.1885 1.00000 58 0.0203 1.00000 59 0.0473 1.00000 60 0.1921 1.00000 61 0.2823 1.00000 62 0.3746 1.00000 63 0.6340 1.00000 64 0.6441 1.00000 65 0.8782 1.00000 66 1.0268 1.00000 67 1.2247 1.00000 68 1.2935 1.00000 69 1.3586 1.00000 70 1.4088 1.00000 71 1.5570 1.00000 72 1.5677 1.00000 73 1.6340 1.00000 74 1.6657 1.00000 75 1.8357 1.00000 76 1.8902 1.00000 77 1.9213 1.00000 78 1.9341 1.00000 79 2.1208 1.00000 80 2.2029 1.00000 81 2.3244 1.00000 82 2.3720 1.00000 83 2.4404 1.00000 84 2.5508 1.00000 85 2.5567 1.00000 86 2.6476 1.00000 87 2.6788 1.00000 88 2.8842 1.00000 89 3.2098 1.00000 90 3.2440 1.00000 91 3.3765 1.00000 92 3.5529 1.00000 93 3.5851 1.00000 94 3.8379 1.00000 95 3.8883 1.00000 96 3.9948 1.00000 97 4.1001 1.00000 98 4.2683 1.00000 99 4.2850 1.00000 100 4.3018 1.00000 101 4.3118 1.00000 102 4.3304 1.00000 103 4.4851 1.00000 104 4.5277 1.00000 105 7.5243 0.00000 106 7.7015 0.00000 107 7.8410 0.00000 108 7.8427 0.00000 109 7.9288 0.00000 110 7.9930 0.00000 111 8.2446 0.00000 112 8.2780 0.00000 113 8.8571 0.00000 114 8.9244 0.00000 115 8.9383 0.00000 116 9.0417 0.00000 117 9.1783 0.00000 118 9.3481 0.00000 119 9.4465 0.00000 120 9.5115 0.00000 121 9.7008 0.00000 122 9.8378 0.00000 123 9.8504 0.00000 124 9.9819 0.00000 125 10.3711 0.00000 126 10.3882 0.00000 127 10.6234 0.00000 128 10.6812 0.00000 129 11.5461 0.00000 130 11.5935 0.00000 131 11.7067 0.00000 132 11.8086 0.00000 133 11.9073 0.00000 134 12.2500 0.00000 135 12.3281 0.00000 136 12.5929 0.00000 137 14.3715 0.00000 138 14.9299 0.00000 139 15.4896 0.00000 140 15.6973 0.00000 141 15.9834 0.00000 142 16.1238 0.00000 143 16.3735 0.00000 144 16.3845 0.00000 145 18.0416 0.00000 146 18.2058 0.00000 147 18.2731 0.00000 148 18.4041 0.00000 149 18.6697 0.00000 150 18.8210 0.00000 151 19.0494 0.00000 152 19.1052 0.00000 153 19.3262 0.00000 154 19.4142 0.00000 155 19.9053 0.00000 156 20.0082 0.00000 157 20.0406 0.00000 158 20.1828 0.00000 159 20.3588 0.00000 160 20.5761 0.00000 161 20.7881 0.00000 162 21.1500 0.00000 163 21.1592 0.00000 164 21.5148 0.00000 165 21.7591 0.00000 166 21.8703 0.00000 167 22.0507 0.00000 168 22.0534 0.00000 169 22.2323 0.00000 170 22.3806 0.00000 171 23.0686 0.00000 172 23.0899 0.00000 173 23.4486 0.00000 174 23.5291 0.00000 175 23.6551 0.00000 176 23.7772 0.00000 177 23.8186 0.00000 178 23.8594 0.00000 179 24.2372 0.00000 180 24.5461 0.00000 181 24.6167 0.00000 182 24.7619 0.00000 183 25.0378 0.00000 184 25.1132 0.00000 185 25.4363 0.00000 186 25.6257 0.00000 187 25.7866 0.00000 188 26.1074 0.00000 189 26.2785 0.00000 190 26.5155 0.00000 191 26.7270 0.00000 192 26.8697 0.00000 193 26.9535 0.00000 194 27.0051 0.00000 195 27.2035 0.00000 196 27.5469 0.00000 197 27.5921 0.00000 198 27.6829 0.00000 199 27.7873 0.00000 200 28.1281 0.00000 201 28.2460 0.00000 202 28.2994 0.00000 203 28.4382 0.00000 204 28.4508 0.00000 205 28.7066 0.00000 206 28.7370 0.00000 207 28.8646 0.00000 208 28.9971 0.00000 209 29.2985 0.00000 210 29.2999 0.00000 211 29.4335 0.00000 212 29.6277 0.00000 213 29.6982 0.00000 214 29.8553 0.00000 215 29.9469 0.00000 216 29.9857 0.00000 217 30.1301 0.00000 218 30.3245 0.00000 219 30.6355 0.00000 220 30.7404 0.00000 221 30.9032 0.00000 222 30.9926 0.00000 223 31.1177 0.00000 224 31.2920 0.00000 225 31.3865 0.00000 226 31.5770 0.00000 227 31.8961 0.00000 228 31.9574 0.00000 229 32.3020 0.00000 230 32.5473 0.00000 231 32.6817 0.00000 232 32.9157 0.00000 233 32.9204 0.00000 234 33.0919 0.00000 235 33.2712 0.00000 236 33.5015 0.00000 237 33.5064 0.00000 238 33.5749 0.00000 239 33.8896 0.00000 240 34.1161 0.00000 241 34.3322 0.00000 242 34.3725 0.00000 243 34.6648 0.00000 244 34.8210 0.00000 245 34.9400 0.00000 246 35.1613 0.00000 247 35.4145 0.00000 248 35.4547 0.00000 249 35.5257 0.00000 250 35.6193 0.00000 251 35.9755 0.00000 252 36.1155 0.00000 253 36.1743 0.00000 254 36.4547 0.00000 255 36.6188 0.00000 256 36.6237 0.00000 257 36.8111 0.00000 258 36.9154 0.00000 259 36.9560 0.00000 260 37.1183 0.00000 261 37.2632 0.00000 262 37.7294 0.00000 263 38.0169 0.00000 264 38.1161 0.00000 265 38.1681 0.00000 266 38.2861 0.00000 267 38.2948 0.00000 268 38.4242 0.00000 269 38.8455 0.00000 270 38.9335 0.00000 271 38.9554 0.00000 272 39.1078 0.00000 273 39.2397 0.00000 274 39.4820 0.00000 275 39.5949 0.00000 276 39.6116 0.00000 277 39.8177 0.00000 278 39.8416 0.00000 279 40.1091 0.00000 280 40.1306 0.00000 281 40.3004 0.00000 282 40.4293 0.00000 283 40.6085 0.00000 284 40.9662 0.00000 285 41.0735 0.00000 286 41.2128 0.00000 287 41.3528 0.00000 288 41.4983 0.00000 289 41.6855 0.00000 290 41.8037 0.00000 291 42.0726 0.00000 292 42.1958 0.00000 293 42.2220 0.00000 294 42.3652 0.00000 295 42.5484 0.00000 296 42.5844 0.00000 297 42.6270 0.00000 298 42.8282 0.00000 299 42.8419 0.00000 300 42.9970 0.00000 301 43.0754 0.00000 302 43.2575 0.00000 303 43.7338 0.00000 304 43.7831 0.00000 305 43.8163 0.00000 306 43.9466 0.00000 307 44.0716 0.00000 308 44.1425 0.00000 309 44.1909 0.00000 310 44.4910 0.00000 311 44.5784 0.00000 312 44.6319 0.00000 313 44.6836 0.00000 314 44.7417 0.00000 315 45.1030 0.00000 316 45.2637 0.00000 317 45.3463 0.00000 318 45.3939 0.00000 319 45.6120 0.00000 320 45.7898 0.00000 321 45.8916 0.00000 322 46.2575 0.00000 323 46.3800 0.00000 324 46.4359 0.00000 325 46.6343 0.00000 326 46.6394 0.00000 327 46.7973 0.00000 328 46.8017 0.00000 329 47.2353 0.00000 330 47.3349 0.00000 331 47.4340 0.00000 332 47.6833 0.00000 333 47.6945 0.00000 334 47.7736 0.00000 335 48.0243 0.00000 336 48.1651 0.00000 337 48.3270 0.00000 338 48.5251 0.00000 339 48.5910 0.00000 340 48.6256 0.00000 341 48.8062 0.00000 342 48.8883 0.00000 343 48.9075 0.00000 344 49.1692 0.00000 345 49.2340 0.00000 346 49.3467 0.00000 347 49.3530 0.00000 348 49.4758 0.00000 349 49.6194 0.00000 350 49.6857 0.00000 351 49.7992 0.00000 352 49.7997 0.00000 353 49.9704 0.00000 354 49.9759 0.00000 355 50.1726 0.00000 356 50.3242 0.00000 357 50.4393 0.00000 358 50.6283 0.00000 359 50.7074 0.00000 360 50.8624 0.00000 361 50.9357 0.00000 362 51.0948 0.00000 363 51.3249 0.00000 364 51.4328 0.00000 365 51.4990 0.00000 366 51.6495 0.00000 367 51.7366 0.00000 368 51.7866 0.00000 369 51.8865 0.00000 370 51.9544 0.00000 371 52.1046 0.00000 372 52.1786 0.00000 373 52.2431 0.00000 374 52.3812 0.00000 375 52.4118 0.00000 376 52.4437 0.00000 377 52.7800 0.00000 378 52.8119 0.00000 379 53.0513 0.00000 380 53.2802 0.00000 381 53.3215 0.00000 382 53.3508 0.00000 383 53.4294 0.00000 384 53.5437 0.00000 385 53.6589 0.00000 386 53.8640 0.00000 387 53.9105 0.00000 388 54.0069 0.00000 389 54.2371 0.00000 390 54.2702 0.00000 391 54.3144 0.00000 392 54.4847 0.00000 393 54.6053 0.00000 394 54.6591 0.00000 395 54.8003 0.00000 396 54.8794 0.00000 397 55.0453 0.00000 398 55.0528 0.00000 399 55.1936 0.00000 400 55.3645 0.00000 401 55.3704 0.00000 402 55.5934 0.00000 403 55.7276 0.00000 404 55.7598 0.00000 405 55.7874 0.00000 406 56.0498 0.00000 407 56.2289 0.00000 408 56.3700 0.00000 409 56.4812 0.00000 410 56.4820 0.00000 411 56.5491 0.00000 412 56.7443 0.00000 413 56.8569 0.00000 414 57.2571 0.00000 415 57.3246 0.00000 416 57.3493 0.00000 417 57.4748 0.00000 418 57.4954 0.00000 419 57.5551 0.00000 420 57.6189 0.00000 421 57.8917 0.00000 422 57.9790 0.00000 423 58.1629 0.00000 424 58.2032 0.00000 425 58.3737 0.00000 426 58.4129 0.00000 427 58.4810 0.00000 428 58.6001 0.00000 429 58.8633 0.00000 430 58.9075 0.00000 431 58.9198 0.00000 432 59.0504 0.00000 433 59.4472 0.00000 434 59.5294 0.00000 435 59.6011 0.00000 436 59.6693 0.00000 437 59.8507 0.00000 438 59.9993 0.00000 439 60.0603 0.00000 440 60.0962 0.00000 441 60.2973 0.00000 442 60.5260 0.00000 443 60.6697 0.00000 444 60.7424 0.00000 445 60.8204 0.00000 446 60.9851 0.00000 447 61.1442 0.00000 448 61.2903 0.00000 449 61.5030 0.00000 450 61.6646 0.00000 451 61.8338 0.00000 452 61.9311 0.00000 453 62.0623 0.00000 454 62.1587 0.00000 455 62.3493 0.00000 456 62.4786 0.00000 457 62.5372 0.00000 458 62.7577 0.00000 459 62.8168 0.00000 460 62.9722 0.00000 461 63.2155 0.00000 462 63.3366 0.00000 463 63.4214 0.00000 464 63.5862 0.00000 465 63.7624 0.00000 466 63.9273 0.00000 467 64.1506 0.00000 468 64.3181 0.00000 469 64.4369 0.00000 470 64.5858 0.00000 471 64.7446 0.00000 472 64.9458 0.00000 473 65.3083 0.00000 474 65.4715 0.00000 475 65.6617 0.00000 476 65.8396 0.00000 477 66.1734 0.00000 478 66.3754 0.00000 479 66.6958 0.00000 480 67.7743 0.00000 k-point 10 : 0.4000 0.0000 0.3333 band No. band energies occupation 1 -59.2407 1.00000 2 -59.2407 1.00000 3 -59.2404 1.00000 4 -59.2403 1.00000 5 -33.1984 1.00000 6 -33.1980 1.00000 7 -33.1979 1.00000 8 -33.1973 1.00000 9 -33.1955 1.00000 10 -33.1949 1.00000 11 -33.1937 1.00000 12 -33.1934 1.00000 13 -33.1716 1.00000 14 -33.1707 1.00000 15 -33.1651 1.00000 16 -33.1641 1.00000 17 -16.8617 1.00000 18 -16.8595 1.00000 19 -16.8483 1.00000 20 -16.8424 1.00000 21 -16.8248 1.00000 22 -16.8147 1.00000 23 -16.8084 1.00000 24 -16.7984 1.00000 25 -16.7791 1.00000 26 -16.7774 1.00000 27 -16.7773 1.00000 28 -16.7737 1.00000 29 -16.7711 1.00000 30 -16.7638 1.00000 31 -16.7638 1.00000 32 -16.7570 1.00000 33 -16.7388 1.00000 34 -16.7326 1.00000 35 -16.7315 1.00000 36 -16.7312 1.00000 37 -12.7677 1.00000 38 -12.6242 1.00000 39 -12.3480 1.00000 40 -12.2408 1.00000 41 -12.1737 1.00000 42 -12.0179 1.00000 43 -11.7356 1.00000 44 -11.6578 1.00000 45 -11.6484 1.00000 46 -11.6116 1.00000 47 -11.4803 1.00000 48 -11.4342 1.00000 49 -11.3795 1.00000 50 -11.3629 1.00000 51 -11.3342 1.00000 52 -11.3310 1.00000 53 -4.5258 1.00000 54 -4.4338 1.00000 55 -3.9916 1.00000 56 -3.9203 1.00000 57 -0.1359 1.00000 58 -0.1147 1.00000 59 0.0815 1.00000 60 0.3190 1.00000 61 0.4150 1.00000 62 0.4630 1.00000 63 0.6242 1.00000 64 0.6250 1.00000 65 0.8989 1.00000 66 0.9073 1.00000 67 1.1052 1.00000 68 1.1385 1.00000 69 1.3098 1.00000 70 1.4533 1.00000 71 1.5474 1.00000 72 1.6725 1.00000 73 1.7243 1.00000 74 1.7335 1.00000 75 1.8053 1.00000 76 1.8708 1.00000 77 1.9434 1.00000 78 2.0002 1.00000 79 2.0705 1.00000 80 2.2521 1.00000 81 2.2643 1.00000 82 2.3210 1.00000 83 2.4453 1.00000 84 2.4818 1.00000 85 2.7087 1.00000 86 2.8070 1.00000 87 2.9132 1.00000 88 2.9474 1.00000 89 3.0412 1.00000 90 3.2096 1.00000 91 3.4846 1.00000 92 3.5565 1.00000 93 3.5870 1.00000 94 3.7970 1.00000 95 3.8002 1.00000 96 3.8708 1.00000 97 3.9673 1.00000 98 3.9675 1.00000 99 4.1191 1.00000 100 4.1919 1.00000 101 4.4331 1.00000 102 4.5565 1.00000 103 4.8542 1.00000 104 5.0153 1.00000 105 7.2994 0.00000 106 7.3300 0.00000 107 7.6774 0.00000 108 7.7323 0.00000 109 7.9794 0.00000 110 8.0311 0.00000 111 8.0518 0.00000 112 8.1586 0.00000 113 8.7977 0.00000 114 8.8777 0.00000 115 8.9940 0.00000 116 9.0079 0.00000 117 9.2112 0.00000 118 9.3152 0.00000 119 9.3978 0.00000 120 9.4148 0.00000 121 9.6091 0.00000 122 9.6395 0.00000 123 9.8268 0.00000 124 9.8823 0.00000 125 10.4335 0.00000 126 10.4495 0.00000 127 10.8810 0.00000 128 10.9017 0.00000 129 11.2754 0.00000 130 11.4335 0.00000 131 11.8045 0.00000 132 11.8090 0.00000 133 12.1989 0.00000 134 12.2972 0.00000 135 12.6305 0.00000 136 12.7218 0.00000 137 15.2730 0.00000 138 15.4136 0.00000 139 15.4987 0.00000 140 15.5868 0.00000 141 16.2406 0.00000 142 16.3351 0.00000 143 17.2281 0.00000 144 17.3090 0.00000 145 17.7628 0.00000 146 17.8664 0.00000 147 18.0424 0.00000 148 18.2306 0.00000 149 18.2980 0.00000 150 18.5240 0.00000 151 18.6315 0.00000 152 18.6325 0.00000 153 19.4174 0.00000 154 19.4955 0.00000 155 19.4993 0.00000 156 19.6803 0.00000 157 19.8166 0.00000 158 19.8372 0.00000 159 20.1547 0.00000 160 20.2324 0.00000 161 20.6515 0.00000 162 20.7772 0.00000 163 20.8765 0.00000 164 20.8822 0.00000 165 21.0451 0.00000 166 21.3513 0.00000 167 22.2029 0.00000 168 22.2035 0.00000 169 22.4920 0.00000 170 22.5764 0.00000 171 22.7345 0.00000 172 22.9101 0.00000 173 23.3609 0.00000 174 23.4113 0.00000 175 23.5394 0.00000 176 23.8081 0.00000 177 23.9738 0.00000 178 24.2057 0.00000 179 24.4442 0.00000 180 24.5292 0.00000 181 24.6952 0.00000 182 24.7276 0.00000 183 25.0669 0.00000 184 25.0882 0.00000 185 25.3997 0.00000 186 25.6021 0.00000 187 25.8818 0.00000 188 26.0472 0.00000 189 26.6223 0.00000 190 26.6503 0.00000 191 26.8731 0.00000 192 27.0888 0.00000 193 27.1622 0.00000 194 27.3017 0.00000 195 27.4604 0.00000 196 27.4765 0.00000 197 27.6927 0.00000 198 27.7350 0.00000 199 27.9234 0.00000 200 28.0451 0.00000 201 28.1261 0.00000 202 28.2749 0.00000 203 28.4433 0.00000 204 28.6039 0.00000 205 28.6269 0.00000 206 28.7584 0.00000 207 28.8663 0.00000 208 29.0107 0.00000 209 29.1233 0.00000 210 29.2826 0.00000 211 29.3884 0.00000 212 29.4424 0.00000 213 29.8160 0.00000 214 29.8896 0.00000 215 30.0971 0.00000 216 30.2169 0.00000 217 30.3184 0.00000 218 30.3522 0.00000 219 30.5385 0.00000 220 30.5436 0.00000 221 30.6344 0.00000 222 30.8131 0.00000 223 30.8273 0.00000 224 31.4386 0.00000 225 31.5822 0.00000 226 31.7430 0.00000 227 32.0757 0.00000 228 32.0801 0.00000 229 32.6329 0.00000 230 32.6482 0.00000 231 32.9078 0.00000 232 32.9566 0.00000 233 33.1210 0.00000 234 33.1658 0.00000 235 33.3339 0.00000 236 33.5339 0.00000 237 33.5998 0.00000 238 33.7036 0.00000 239 34.0527 0.00000 240 34.2138 0.00000 241 34.2751 0.00000 242 34.5523 0.00000 243 34.7570 0.00000 244 34.7775 0.00000 245 35.2750 0.00000 246 35.2825 0.00000 247 35.8142 0.00000 248 35.8755 0.00000 249 35.9259 0.00000 250 36.2033 0.00000 251 36.3036 0.00000 252 36.4317 0.00000 253 36.4630 0.00000 254 36.6814 0.00000 255 36.7609 0.00000 256 36.9062 0.00000 257 37.1496 0.00000 258 37.3044 0.00000 259 37.3743 0.00000 260 37.4973 0.00000 261 37.6522 0.00000 262 37.8055 0.00000 263 37.9251 0.00000 264 38.1430 0.00000 265 38.2941 0.00000 266 38.4145 0.00000 267 38.4845 0.00000 268 38.5392 0.00000 269 38.9617 0.00000 270 39.1198 0.00000 271 39.1756 0.00000 272 39.3294 0.00000 273 39.3317 0.00000 274 39.4602 0.00000 275 39.4865 0.00000 276 39.5651 0.00000 277 39.8836 0.00000 278 39.9836 0.00000 279 40.0463 0.00000 280 40.1567 0.00000 281 40.2475 0.00000 282 40.4317 0.00000 283 40.6072 0.00000 284 40.6772 0.00000 285 40.8431 0.00000 286 40.9371 0.00000 287 41.0099 0.00000 288 41.2264 0.00000 289 41.4361 0.00000 290 41.4910 0.00000 291 41.6727 0.00000 292 41.8298 0.00000 293 42.1209 0.00000 294 42.2332 0.00000 295 42.3050 0.00000 296 42.3270 0.00000 297 42.5320 0.00000 298 42.6095 0.00000 299 42.7274 0.00000 300 42.8311 0.00000 301 43.0391 0.00000 302 43.1919 0.00000 303 43.3623 0.00000 304 43.4066 0.00000 305 43.5697 0.00000 306 43.6423 0.00000 307 43.8962 0.00000 308 44.0999 0.00000 309 44.1360 0.00000 310 44.4622 0.00000 311 44.6995 0.00000 312 44.7235 0.00000 313 44.8786 0.00000 314 45.0426 0.00000 315 45.1074 0.00000 316 45.2283 0.00000 317 45.3493 0.00000 318 45.4997 0.00000 319 45.5472 0.00000 320 45.6299 0.00000 321 45.9069 0.00000 322 46.0140 0.00000 323 46.0442 0.00000 324 46.2652 0.00000 325 46.3397 0.00000 326 46.4842 0.00000 327 46.7346 0.00000 328 46.8873 0.00000 329 46.9330 0.00000 330 47.0032 0.00000 331 47.0478 0.00000 332 47.1740 0.00000 333 47.3472 0.00000 334 47.3615 0.00000 335 47.5930 0.00000 336 47.7840 0.00000 337 47.7905 0.00000 338 47.9902 0.00000 339 48.0300 0.00000 340 48.1325 0.00000 341 48.2546 0.00000 342 48.4883 0.00000 343 48.5470 0.00000 344 48.6747 0.00000 345 48.9563 0.00000 346 49.0425 0.00000 347 49.0813 0.00000 348 49.2364 0.00000 349 49.3253 0.00000 350 49.4414 0.00000 351 49.4559 0.00000 352 49.6229 0.00000 353 49.6571 0.00000 354 49.7198 0.00000 355 49.8678 0.00000 356 49.8840 0.00000 357 50.0900 0.00000 358 50.3110 0.00000 359 50.4388 0.00000 360 50.4873 0.00000 361 50.5804 0.00000 362 50.6814 0.00000 363 50.8372 0.00000 364 50.8561 0.00000 365 50.9048 0.00000 366 51.1887 0.00000 367 51.3502 0.00000 368 51.6855 0.00000 369 51.7381 0.00000 370 51.8973 0.00000 371 51.9924 0.00000 372 52.1359 0.00000 373 52.1601 0.00000 374 52.1996 0.00000 375 52.4242 0.00000 376 52.6671 0.00000 377 52.7237 0.00000 378 52.8756 0.00000 379 52.9650 0.00000 380 53.0761 0.00000 381 53.1212 0.00000 382 53.1377 0.00000 383 53.4496 0.00000 384 53.6729 0.00000 385 53.9450 0.00000 386 54.0148 0.00000 387 54.0239 0.00000 388 54.0458 0.00000 389 54.1276 0.00000 390 54.3892 0.00000 391 54.4437 0.00000 392 54.5288 0.00000 393 54.6641 0.00000 394 54.9764 0.00000 395 55.0116 0.00000 396 55.1758 0.00000 397 55.2406 0.00000 398 55.2959 0.00000 399 55.6628 0.00000 400 55.6918 0.00000 401 55.8243 0.00000 402 55.8465 0.00000 403 56.1458 0.00000 404 56.2212 0.00000 405 56.3155 0.00000 406 56.3476 0.00000 407 56.4910 0.00000 408 56.5427 0.00000 409 56.7802 0.00000 410 56.8690 0.00000 411 56.9964 0.00000 412 57.0578 0.00000 413 57.2390 0.00000 414 57.3168 0.00000 415 57.3718 0.00000 416 57.4126 0.00000 417 57.5905 0.00000 418 57.8034 0.00000 419 57.9774 0.00000 420 58.1868 0.00000 421 58.2524 0.00000 422 58.3341 0.00000 423 58.4286 0.00000 424 58.4815 0.00000 425 58.6828 0.00000 426 58.7159 0.00000 427 58.7398 0.00000 428 58.8918 0.00000 429 59.0869 0.00000 430 59.1730 0.00000 431 59.3481 0.00000 432 59.5355 0.00000 433 59.5704 0.00000 434 59.6831 0.00000 435 59.9153 0.00000 436 59.9549 0.00000 437 59.9911 0.00000 438 60.1444 0.00000 439 60.2978 0.00000 440 60.4037 0.00000 441 60.5818 0.00000 442 60.6783 0.00000 443 60.8178 0.00000 444 61.0153 0.00000 445 61.1423 0.00000 446 61.3470 0.00000 447 61.4089 0.00000 448 61.5815 0.00000 449 61.7039 0.00000 450 61.8511 0.00000 451 61.9012 0.00000 452 62.0130 0.00000 453 62.0734 0.00000 454 62.2835 0.00000 455 62.3898 0.00000 456 62.5003 0.00000 457 62.6403 0.00000 458 62.9731 0.00000 459 63.1667 0.00000 460 63.3029 0.00000 461 63.3899 0.00000 462 63.4813 0.00000 463 63.6428 0.00000 464 63.7619 0.00000 465 64.0428 0.00000 466 64.0759 0.00000 467 64.2948 0.00000 468 64.4398 0.00000 469 64.6396 0.00000 470 64.8013 0.00000 471 64.9210 0.00000 472 65.1201 0.00000 473 65.2644 0.00000 474 65.4360 0.00000 475 65.8139 0.00000 476 66.0781 0.00000 477 66.3572 0.00000 478 66.6364 0.00000 479 66.8636 0.00000 480 67.4744 0.00000 k-point 11 : 0.2000 0.2000 0.3333 band No. band energies occupation 1 -59.2407 1.00000 2 -59.2407 1.00000 3 -59.2404 1.00000 4 -59.2401 1.00000 5 -33.1985 1.00000 6 -33.1984 1.00000 7 -33.1977 1.00000 8 -33.1975 1.00000 9 -33.1946 1.00000 10 -33.1943 1.00000 11 -33.1937 1.00000 12 -33.1935 1.00000 13 -33.1722 1.00000 14 -33.1706 1.00000 15 -33.1654 1.00000 16 -33.1635 1.00000 17 -16.8635 1.00000 18 -16.8583 1.00000 19 -16.8479 1.00000 20 -16.8383 1.00000 21 -16.8346 1.00000 22 -16.8209 1.00000 23 -16.8135 1.00000 24 -16.7944 1.00000 25 -16.7841 1.00000 26 -16.7768 1.00000 27 -16.7752 1.00000 28 -16.7740 1.00000 29 -16.7684 1.00000 30 -16.7580 1.00000 31 -16.7580 1.00000 32 -16.7523 1.00000 33 -16.7417 1.00000 34 -16.7383 1.00000 35 -16.7311 1.00000 36 -16.7307 1.00000 37 -12.9680 1.00000 38 -12.8106 1.00000 39 -12.3087 1.00000 40 -12.0829 1.00000 41 -11.9094 1.00000 42 -11.8708 1.00000 43 -11.8212 1.00000 44 -11.7974 1.00000 45 -11.5556 1.00000 46 -11.5293 1.00000 47 -11.4806 1.00000 48 -11.4691 1.00000 49 -11.4423 1.00000 50 -11.3949 1.00000 51 -11.3324 1.00000 52 -11.3122 1.00000 53 -4.5922 1.00000 54 -4.4143 1.00000 55 -3.9992 1.00000 56 -3.8632 1.00000 57 -0.1117 1.00000 58 -0.0812 1.00000 59 0.1041 1.00000 60 0.1337 1.00000 61 0.3320 1.00000 62 0.3915 1.00000 63 0.5671 1.00000 64 0.6087 1.00000 65 0.8831 1.00000 66 0.9045 1.00000 67 1.0996 1.00000 68 1.2424 1.00000 69 1.4098 1.00000 70 1.5875 1.00000 71 1.6032 1.00000 72 1.7163 1.00000 73 1.7179 1.00000 74 1.7792 1.00000 75 1.8411 1.00000 76 1.8773 1.00000 77 1.9428 1.00000 78 1.9442 1.00000 79 2.0108 1.00000 80 2.1408 1.00000 81 2.2275 1.00000 82 2.2392 1.00000 83 2.3588 1.00000 84 2.4941 1.00000 85 2.6263 1.00000 86 2.6608 1.00000 87 2.9041 1.00000 88 3.1228 1.00000 89 3.2689 1.00000 90 3.2848 1.00000 91 3.3373 1.00000 92 3.4832 1.00000 93 3.5133 1.00000 94 3.6279 1.00000 95 3.9394 1.00000 96 4.0321 1.00000 97 4.0812 1.00000 98 4.1604 1.00000 99 4.1720 1.00000 100 4.2780 1.00000 101 4.3557 1.00000 102 4.4223 1.00000 103 4.6277 1.00000 104 4.7533 1.00000 105 7.5613 0.00000 106 7.5990 0.00000 107 7.7370 0.00000 108 7.8152 0.00000 109 7.9966 0.00000 110 8.0021 0.00000 111 8.1762 0.00000 112 8.2628 0.00000 113 8.6680 0.00000 114 8.7972 0.00000 115 8.9884 0.00000 116 8.9940 0.00000 117 9.2307 0.00000 118 9.2687 0.00000 119 9.4857 0.00000 120 9.6220 0.00000 121 9.6570 0.00000 122 9.7158 0.00000 123 9.7548 0.00000 124 9.7766 0.00000 125 10.3727 0.00000 126 10.4340 0.00000 127 10.7533 0.00000 128 10.7752 0.00000 129 11.4986 0.00000 130 11.5525 0.00000 131 11.6917 0.00000 132 11.7898 0.00000 133 12.1422 0.00000 134 12.3078 0.00000 135 12.4096 0.00000 136 12.6174 0.00000 137 14.8271 0.00000 138 15.2363 0.00000 139 15.6370 0.00000 140 15.8271 0.00000 141 16.1155 0.00000 142 16.2022 0.00000 143 16.3249 0.00000 144 16.4308 0.00000 145 17.8430 0.00000 146 17.9842 0.00000 147 18.2137 0.00000 148 18.3276 0.00000 149 18.5501 0.00000 150 18.5985 0.00000 151 18.9091 0.00000 152 19.0044 0.00000 153 19.3811 0.00000 154 19.5399 0.00000 155 19.7550 0.00000 156 19.7571 0.00000 157 20.0519 0.00000 158 20.2506 0.00000 159 20.4369 0.00000 160 20.5165 0.00000 161 20.9558 0.00000 162 20.9902 0.00000 163 21.1330 0.00000 164 21.4078 0.00000 165 21.5716 0.00000 166 21.7410 0.00000 167 21.9602 0.00000 168 22.0698 0.00000 169 22.3255 0.00000 170 22.3886 0.00000 171 22.6704 0.00000 172 22.8992 0.00000 173 23.0915 0.00000 174 23.1855 0.00000 175 23.4337 0.00000 176 23.4827 0.00000 177 23.9158 0.00000 178 23.9267 0.00000 179 24.0725 0.00000 180 24.2991 0.00000 181 24.5857 0.00000 182 24.6314 0.00000 183 25.0890 0.00000 184 25.5560 0.00000 185 25.6016 0.00000 186 25.6824 0.00000 187 25.9144 0.00000 188 26.1273 0.00000 189 26.4513 0.00000 190 26.5696 0.00000 191 26.6592 0.00000 192 27.0218 0.00000 193 27.2662 0.00000 194 27.3205 0.00000 195 27.3585 0.00000 196 27.4699 0.00000 197 27.6113 0.00000 198 27.8554 0.00000 199 27.8858 0.00000 200 27.9735 0.00000 201 28.0379 0.00000 202 28.2818 0.00000 203 28.2937 0.00000 204 28.4820 0.00000 205 28.6389 0.00000 206 28.7362 0.00000 207 28.7959 0.00000 208 28.9052 0.00000 209 29.3724 0.00000 210 29.5605 0.00000 211 29.5756 0.00000 212 29.7057 0.00000 213 29.7173 0.00000 214 29.9960 0.00000 215 30.0809 0.00000 216 30.1052 0.00000 217 30.2283 0.00000 218 30.2924 0.00000 219 30.3540 0.00000 220 30.6215 0.00000 221 30.6524 0.00000 222 31.0164 0.00000 223 31.0641 0.00000 224 31.3140 0.00000 225 31.6112 0.00000 226 31.7612 0.00000 227 31.9919 0.00000 228 32.1237 0.00000 229 32.4069 0.00000 230 32.6057 0.00000 231 32.6860 0.00000 232 32.8246 0.00000 233 32.9606 0.00000 234 33.0719 0.00000 235 33.2927 0.00000 236 33.4817 0.00000 237 33.7651 0.00000 238 34.0159 0.00000 239 34.0240 0.00000 240 34.1270 0.00000 241 34.5503 0.00000 242 34.5950 0.00000 243 34.6722 0.00000 244 34.9331 0.00000 245 35.0491 0.00000 246 35.1265 0.00000 247 35.3374 0.00000 248 35.5595 0.00000 249 35.6367 0.00000 250 35.8204 0.00000 251 36.0485 0.00000 252 36.1054 0.00000 253 36.2167 0.00000 254 36.3591 0.00000 255 36.5445 0.00000 256 36.6801 0.00000 257 36.8961 0.00000 258 36.9639 0.00000 259 37.0023 0.00000 260 37.3409 0.00000 261 37.4131 0.00000 262 37.7781 0.00000 263 37.8168 0.00000 264 37.9996 0.00000 265 38.2288 0.00000 266 38.4321 0.00000 267 38.5920 0.00000 268 38.6851 0.00000 269 38.7020 0.00000 270 38.7488 0.00000 271 39.0330 0.00000 272 39.1189 0.00000 273 39.4084 0.00000 274 39.5917 0.00000 275 39.6861 0.00000 276 39.7178 0.00000 277 39.8893 0.00000 278 39.8908 0.00000 279 40.2568 0.00000 280 40.2762 0.00000 281 40.3888 0.00000 282 40.4499 0.00000 283 40.5319 0.00000 284 40.9018 0.00000 285 41.1435 0.00000 286 41.3300 0.00000 287 41.5421 0.00000 288 41.6110 0.00000 289 41.6502 0.00000 290 41.9792 0.00000 291 42.0356 0.00000 292 42.1017 0.00000 293 42.2645 0.00000 294 42.3619 0.00000 295 42.5126 0.00000 296 42.6212 0.00000 297 42.7814 0.00000 298 43.0187 0.00000 299 43.0720 0.00000 300 43.1094 0.00000 301 43.2185 0.00000 302 43.3511 0.00000 303 43.4318 0.00000 304 43.6256 0.00000 305 43.6458 0.00000 306 43.7883 0.00000 307 43.9766 0.00000 308 44.1933 0.00000 309 44.3007 0.00000 310 44.4307 0.00000 311 44.4543 0.00000 312 44.6745 0.00000 313 44.7343 0.00000 314 44.7794 0.00000 315 45.0435 0.00000 316 45.0583 0.00000 317 45.1898 0.00000 318 45.2501 0.00000 319 45.3762 0.00000 320 45.4735 0.00000 321 45.7914 0.00000 322 45.8998 0.00000 323 46.0901 0.00000 324 46.2203 0.00000 325 46.3226 0.00000 326 46.4916 0.00000 327 46.7258 0.00000 328 46.7388 0.00000 329 46.7826 0.00000 330 46.8937 0.00000 331 47.0818 0.00000 332 47.2402 0.00000 333 47.2724 0.00000 334 47.4431 0.00000 335 47.5775 0.00000 336 47.8152 0.00000 337 47.9935 0.00000 338 48.1738 0.00000 339 48.2264 0.00000 340 48.2745 0.00000 341 48.4719 0.00000 342 48.5776 0.00000 343 48.9209 0.00000 344 48.9241 0.00000 345 49.0053 0.00000 346 49.1283 0.00000 347 49.2731 0.00000 348 49.2867 0.00000 349 49.4099 0.00000 350 49.4884 0.00000 351 49.6146 0.00000 352 49.8798 0.00000 353 49.9921 0.00000 354 50.0327 0.00000 355 50.1861 0.00000 356 50.3373 0.00000 357 50.5144 0.00000 358 50.5474 0.00000 359 50.6321 0.00000 360 50.6377 0.00000 361 50.7911 0.00000 362 50.8880 0.00000 363 51.0231 0.00000 364 51.3067 0.00000 365 51.3700 0.00000 366 51.6306 0.00000 367 51.6869 0.00000 368 51.8259 0.00000 369 51.8793 0.00000 370 52.0534 0.00000 371 52.1093 0.00000 372 52.2897 0.00000 373 52.3304 0.00000 374 52.4122 0.00000 375 52.4642 0.00000 376 52.8175 0.00000 377 52.8622 0.00000 378 52.9650 0.00000 379 52.9936 0.00000 380 53.2003 0.00000 381 53.2652 0.00000 382 53.4013 0.00000 383 53.4491 0.00000 384 53.6139 0.00000 385 53.6249 0.00000 386 53.8154 0.00000 387 53.9075 0.00000 388 53.9571 0.00000 389 53.9941 0.00000 390 54.1054 0.00000 391 54.2862 0.00000 392 54.4191 0.00000 393 54.4666 0.00000 394 54.5685 0.00000 395 54.7585 0.00000 396 54.7854 0.00000 397 55.0005 0.00000 398 55.3634 0.00000 399 55.3821 0.00000 400 55.4616 0.00000 401 55.4670 0.00000 402 55.5006 0.00000 403 55.5195 0.00000 404 55.7415 0.00000 405 55.8151 0.00000 406 56.0518 0.00000 407 56.1692 0.00000 408 56.3074 0.00000 409 56.4722 0.00000 410 56.5514 0.00000 411 56.6205 0.00000 412 56.6426 0.00000 413 56.9321 0.00000 414 57.1676 0.00000 415 57.1879 0.00000 416 57.2188 0.00000 417 57.3348 0.00000 418 57.6334 0.00000 419 57.6660 0.00000 420 57.8097 0.00000 421 57.9465 0.00000 422 58.1126 0.00000 423 58.1369 0.00000 424 58.1887 0.00000 425 58.3663 0.00000 426 58.6308 0.00000 427 58.7435 0.00000 428 59.0097 0.00000 429 59.0734 0.00000 430 59.0933 0.00000 431 59.2581 0.00000 432 59.4748 0.00000 433 59.5408 0.00000 434 59.6202 0.00000 435 59.7325 0.00000 436 59.9028 0.00000 437 60.0185 0.00000 438 60.3564 0.00000 439 60.3931 0.00000 440 60.4880 0.00000 441 60.6122 0.00000 442 60.7467 0.00000 443 60.8768 0.00000 444 61.0215 0.00000 445 61.1023 0.00000 446 61.2564 0.00000 447 61.4186 0.00000 448 61.4678 0.00000 449 61.7204 0.00000 450 61.8113 0.00000 451 61.9536 0.00000 452 62.0649 0.00000 453 62.2356 0.00000 454 62.2706 0.00000 455 62.4698 0.00000 456 62.5432 0.00000 457 62.7264 0.00000 458 62.8812 0.00000 459 62.9970 0.00000 460 63.0688 0.00000 461 63.3654 0.00000 462 63.3915 0.00000 463 63.5306 0.00000 464 63.7053 0.00000 465 63.8391 0.00000 466 63.9080 0.00000 467 64.0779 0.00000 468 64.2614 0.00000 469 64.4905 0.00000 470 64.6858 0.00000 471 64.8267 0.00000 472 64.9538 0.00000 473 65.3342 0.00000 474 65.5777 0.00000 475 65.9353 0.00000 476 66.1479 0.00000 477 66.4748 0.00000 478 66.5087 0.00000 479 67.3069 0.00000 480 67.8966 0.00000 k-point 12 : 0.4000 0.2000 0.3333 band No. band energies occupation 1 -59.2406 1.00000 2 -59.2406 1.00000 3 -59.2404 1.00000 4 -59.2403 1.00000 5 -33.1982 1.00000 6 -33.1978 1.00000 7 -33.1977 1.00000 8 -33.1971 1.00000 9 -33.1956 1.00000 10 -33.1951 1.00000 11 -33.1942 1.00000 12 -33.1939 1.00000 13 -33.1708 1.00000 14 -33.1700 1.00000 15 -33.1655 1.00000 16 -33.1645 1.00000 17 -16.8657 1.00000 18 -16.8589 1.00000 19 -16.8529 1.00000 20 -16.8411 1.00000 21 -16.8270 1.00000 22 -16.8195 1.00000 23 -16.8012 1.00000 24 -16.7918 1.00000 25 -16.7835 1.00000 26 -16.7792 1.00000 27 -16.7759 1.00000 28 -16.7745 1.00000 29 -16.7691 1.00000 30 -16.7634 1.00000 31 -16.7618 1.00000 32 -16.7536 1.00000 33 -16.7441 1.00000 34 -16.7386 1.00000 35 -16.7329 1.00000 36 -16.7307 1.00000 37 -12.6763 1.00000 38 -12.5387 1.00000 39 -12.2599 1.00000 40 -12.1596 1.00000 41 -12.1078 1.00000 42 -11.9508 1.00000 43 -11.7904 1.00000 44 -11.7661 1.00000 45 -11.6807 1.00000 46 -11.6143 1.00000 47 -11.5467 1.00000 48 -11.5151 1.00000 49 -11.4500 1.00000 50 -11.4176 1.00000 51 -11.3654 1.00000 52 -11.3629 1.00000 53 -4.4668 1.00000 54 -4.3716 1.00000 55 -4.0192 1.00000 56 -3.9425 1.00000 57 -0.1740 1.00000 58 -0.0586 1.00000 59 0.0457 1.00000 60 0.1225 1.00000 61 0.3105 1.00000 62 0.4474 1.00000 63 0.5458 1.00000 64 0.6152 1.00000 65 0.6619 1.00000 66 1.0235 1.00000 67 1.3078 1.00000 68 1.3642 1.00000 69 1.4476 1.00000 70 1.5528 1.00000 71 1.5677 1.00000 72 1.5925 1.00000 73 1.6355 1.00000 74 1.7023 1.00000 75 1.8375 1.00000 76 1.8797 1.00000 77 1.9819 1.00000 78 2.0319 1.00000 79 2.0905 1.00000 80 2.1274 1.00000 81 2.3519 1.00000 82 2.3855 1.00000 83 2.4239 1.00000 84 2.4867 1.00000 85 2.4994 1.00000 86 2.6565 1.00000 87 2.9203 1.00000 88 3.1330 1.00000 89 3.1521 1.00000 90 3.2358 1.00000 91 3.4560 1.00000 92 3.5929 1.00000 93 3.6505 1.00000 94 3.8280 1.00000 95 3.8526 1.00000 96 3.8925 1.00000 97 3.9052 1.00000 98 4.0026 1.00000 99 4.0142 1.00000 100 4.0429 1.00000 101 4.5249 1.00000 102 4.5557 1.00000 103 4.9254 1.00000 104 5.0855 1.00000 105 7.3795 0.00000 106 7.4579 0.00000 107 7.7042 0.00000 108 7.7411 0.00000 109 7.9599 0.00000 110 8.0576 0.00000 111 8.1209 0.00000 112 8.1842 0.00000 113 8.5773 0.00000 114 8.7109 0.00000 115 8.8200 0.00000 116 8.9275 0.00000 117 9.2440 0.00000 118 9.3722 0.00000 119 9.3831 0.00000 120 9.4226 0.00000 121 9.5990 0.00000 122 9.6985 0.00000 123 9.7028 0.00000 124 9.7379 0.00000 125 10.3981 0.00000 126 10.6605 0.00000 127 10.9269 0.00000 128 10.9515 0.00000 129 11.3688 0.00000 130 11.3841 0.00000 131 11.7624 0.00000 132 11.8267 0.00000 133 12.2449 0.00000 134 12.3163 0.00000 135 12.5761 0.00000 136 12.6735 0.00000 137 15.3315 0.00000 138 15.5193 0.00000 139 15.9205 0.00000 140 15.9544 0.00000 141 16.2999 0.00000 142 16.5133 0.00000 143 16.7463 0.00000 144 16.9070 0.00000 145 17.5386 0.00000 146 17.7789 0.00000 147 17.9817 0.00000 148 18.1469 0.00000 149 18.4086 0.00000 150 18.6022 0.00000 151 18.8306 0.00000 152 18.8675 0.00000 153 19.2577 0.00000 154 19.2846 0.00000 155 19.7069 0.00000 156 19.7909 0.00000 157 19.8723 0.00000 158 20.1354 0.00000 159 20.3214 0.00000 160 20.3330 0.00000 161 20.7068 0.00000 162 20.8125 0.00000 163 20.9267 0.00000 164 20.9548 0.00000 165 21.2842 0.00000 166 21.2984 0.00000 167 21.4342 0.00000 168 21.8697 0.00000 169 22.0776 0.00000 170 22.1247 0.00000 171 22.2758 0.00000 172 22.3215 0.00000 173 23.2589 0.00000 174 23.4205 0.00000 175 23.5462 0.00000 176 23.5853 0.00000 177 23.7188 0.00000 178 23.9133 0.00000 179 24.3303 0.00000 180 24.3343 0.00000 181 24.5873 0.00000 182 24.6318 0.00000 183 25.6726 0.00000 184 25.7657 0.00000 185 25.8180 0.00000 186 26.0670 0.00000 187 26.2238 0.00000 188 26.2616 0.00000 189 26.3208 0.00000 190 26.4552 0.00000 191 26.9364 0.00000 192 26.9650 0.00000 193 27.0238 0.00000 194 27.1807 0.00000 195 27.4593 0.00000 196 27.4596 0.00000 197 27.7298 0.00000 198 27.7699 0.00000 199 27.8075 0.00000 200 27.9248 0.00000 201 27.9423 0.00000 202 28.0013 0.00000 203 28.1469 0.00000 204 28.3452 0.00000 205 28.7594 0.00000 206 28.8411 0.00000 207 28.9672 0.00000 208 29.0747 0.00000 209 29.1342 0.00000 210 29.3249 0.00000 211 29.5234 0.00000 212 29.7559 0.00000 213 29.9266 0.00000 214 30.0498 0.00000 215 30.0878 0.00000 216 30.1554 0.00000 217 30.4026 0.00000 218 30.5860 0.00000 219 30.6443 0.00000 220 30.7590 0.00000 221 30.8829 0.00000 222 31.0863 0.00000 223 31.2783 0.00000 224 31.4429 0.00000 225 31.6293 0.00000 226 31.8494 0.00000 227 32.0061 0.00000 228 32.0128 0.00000 229 32.4887 0.00000 230 32.5339 0.00000 231 32.8030 0.00000 232 32.8971 0.00000 233 33.1013 0.00000 234 33.1581 0.00000 235 33.2794 0.00000 236 33.3562 0.00000 237 33.7255 0.00000 238 33.9137 0.00000 239 34.1010 0.00000 240 34.2001 0.00000 241 34.2129 0.00000 242 34.5463 0.00000 243 34.8119 0.00000 244 35.0196 0.00000 245 35.3342 0.00000 246 35.6715 0.00000 247 35.7236 0.00000 248 35.8675 0.00000 249 36.0691 0.00000 250 36.2101 0.00000 251 36.5614 0.00000 252 36.6436 0.00000 253 36.6749 0.00000 254 36.8628 0.00000 255 36.8745 0.00000 256 36.9428 0.00000 257 37.3837 0.00000 258 37.4143 0.00000 259 37.4499 0.00000 260 37.5652 0.00000 261 37.6576 0.00000 262 37.6822 0.00000 263 37.7781 0.00000 264 38.0628 0.00000 265 38.1336 0.00000 266 38.2378 0.00000 267 38.3724 0.00000 268 38.6759 0.00000 269 38.7810 0.00000 270 39.0595 0.00000 271 39.1059 0.00000 272 39.1094 0.00000 273 39.4683 0.00000 274 39.4778 0.00000 275 39.7151 0.00000 276 39.7210 0.00000 277 39.9656 0.00000 278 40.1134 0.00000 279 40.1714 0.00000 280 40.2650 0.00000 281 40.4798 0.00000 282 40.5803 0.00000 283 40.6240 0.00000 284 40.8254 0.00000 285 40.9301 0.00000 286 41.1093 0.00000 287 41.1754 0.00000 288 41.3044 0.00000 289 41.3922 0.00000 290 41.7079 0.00000 291 41.7320 0.00000 292 41.8676 0.00000 293 42.1416 0.00000 294 42.3467 0.00000 295 42.3932 0.00000 296 42.4744 0.00000 297 42.5015 0.00000 298 42.9160 0.00000 299 43.1131 0.00000 300 43.2951 0.00000 301 43.3015 0.00000 302 43.3719 0.00000 303 43.4453 0.00000 304 43.5120 0.00000 305 43.5201 0.00000 306 43.6688 0.00000 307 43.7261 0.00000 308 43.8427 0.00000 309 44.1716 0.00000 310 44.1871 0.00000 311 44.3426 0.00000 312 44.4570 0.00000 313 44.4960 0.00000 314 44.8127 0.00000 315 44.9112 0.00000 316 45.1303 0.00000 317 45.1840 0.00000 318 45.2913 0.00000 319 45.4396 0.00000 320 45.5361 0.00000 321 45.6597 0.00000 322 45.8149 0.00000 323 45.8821 0.00000 324 46.1807 0.00000 325 46.2689 0.00000 326 46.4145 0.00000 327 46.4636 0.00000 328 46.7314 0.00000 329 46.8237 0.00000 330 46.8898 0.00000 331 46.9143 0.00000 332 47.0050 0.00000 333 47.2362 0.00000 334 47.2849 0.00000 335 47.5720 0.00000 336 47.6413 0.00000 337 47.8482 0.00000 338 47.9373 0.00000 339 47.9969 0.00000 340 48.0674 0.00000 341 48.1853 0.00000 342 48.2874 0.00000 343 48.2901 0.00000 344 48.5322 0.00000 345 48.6788 0.00000 346 48.7839 0.00000 347 48.9766 0.00000 348 49.0099 0.00000 349 49.0895 0.00000 350 49.2957 0.00000 351 49.3555 0.00000 352 49.3979 0.00000 353 49.4883 0.00000 354 49.5341 0.00000 355 49.6401 0.00000 356 49.8184 0.00000 357 49.9830 0.00000 358 50.0093 0.00000 359 50.1732 0.00000 360 50.4087 0.00000 361 50.4462 0.00000 362 50.5229 0.00000 363 50.6136 0.00000 364 50.9745 0.00000 365 51.1711 0.00000 366 51.2273 0.00000 367 51.2521 0.00000 368 51.4248 0.00000 369 51.6525 0.00000 370 51.8399 0.00000 371 51.8986 0.00000 372 52.2504 0.00000 373 52.4816 0.00000 374 52.5174 0.00000 375 52.5516 0.00000 376 52.7033 0.00000 377 52.7497 0.00000 378 52.8658 0.00000 379 53.0044 0.00000 380 53.0180 0.00000 381 53.2933 0.00000 382 53.3406 0.00000 383 53.4362 0.00000 384 53.5158 0.00000 385 53.6712 0.00000 386 53.9678 0.00000 387 54.0245 0.00000 388 54.0787 0.00000 389 54.0821 0.00000 390 54.2723 0.00000 391 54.4637 0.00000 392 54.4996 0.00000 393 54.7115 0.00000 394 54.7825 0.00000 395 54.9620 0.00000 396 55.0418 0.00000 397 55.1709 0.00000 398 55.3063 0.00000 399 55.4307 0.00000 400 55.5907 0.00000 401 55.6013 0.00000 402 55.6536 0.00000 403 55.8202 0.00000 404 55.8224 0.00000 405 55.9389 0.00000 406 56.0276 0.00000 407 56.0654 0.00000 408 56.2616 0.00000 409 56.2960 0.00000 410 56.4677 0.00000 411 56.6685 0.00000 412 56.8836 0.00000 413 56.9093 0.00000 414 57.0925 0.00000 415 57.1724 0.00000 416 57.3753 0.00000 417 57.6161 0.00000 418 57.7280 0.00000 419 58.0306 0.00000 420 58.0809 0.00000 421 58.1842 0.00000 422 58.2086 0.00000 423 58.3396 0.00000 424 58.7053 0.00000 425 58.7478 0.00000 426 58.8946 0.00000 427 58.9758 0.00000 428 59.0971 0.00000 429 59.1673 0.00000 430 59.2454 0.00000 431 59.4671 0.00000 432 59.4994 0.00000 433 59.8103 0.00000 434 59.9124 0.00000 435 59.9665 0.00000 436 60.0366 0.00000 437 60.1259 0.00000 438 60.3341 0.00000 439 60.3518 0.00000 440 60.4298 0.00000 441 60.5751 0.00000 442 60.8054 0.00000 443 61.0433 0.00000 444 61.0948 0.00000 445 61.1889 0.00000 446 61.2723 0.00000 447 61.5348 0.00000 448 61.6153 0.00000 449 61.7521 0.00000 450 61.8947 0.00000 451 61.9556 0.00000 452 62.0820 0.00000 453 62.1252 0.00000 454 62.3216 0.00000 455 62.5956 0.00000 456 62.6993 0.00000 457 62.7113 0.00000 458 62.9723 0.00000 459 63.1262 0.00000 460 63.3095 0.00000 461 63.4269 0.00000 462 63.6757 0.00000 463 63.7315 0.00000 464 64.0018 0.00000 465 64.0461 0.00000 466 64.2025 0.00000 467 64.3201 0.00000 468 64.4403 0.00000 469 64.7746 0.00000 470 65.0308 0.00000 471 65.0856 0.00000 472 65.3583 0.00000 473 65.4680 0.00000 474 65.7761 0.00000 475 66.1692 0.00000 476 66.3982 0.00000 477 66.5063 0.00000 478 66.8017 0.00000 479 67.2677 0.00000 480 68.0310 0.00000 k-point 13 : -0.4000 0.2000 -0.3333 band No. band energies occupation 1 -59.2406 1.00000 2 -59.2406 1.00000 3 -59.2404 1.00000 4 -59.2403 1.00000 5 -33.1982 1.00000 6 -33.1977 1.00000 7 -33.1977 1.00000 8 -33.1971 1.00000 9 -33.1957 1.00000 10 -33.1951 1.00000 11 -33.1942 1.00000 12 -33.1939 1.00000 13 -33.1708 1.00000 14 -33.1700 1.00000 15 -33.1655 1.00000 16 -33.1646 1.00000 17 -16.8638 1.00000 18 -16.8632 1.00000 19 -16.8465 1.00000 20 -16.8460 1.00000 21 -16.8279 1.00000 22 -16.8164 1.00000 23 -16.8004 1.00000 24 -16.7955 1.00000 25 -16.7824 1.00000 26 -16.7777 1.00000 27 -16.7757 1.00000 28 -16.7757 1.00000 29 -16.7688 1.00000 30 -16.7671 1.00000 31 -16.7596 1.00000 32 -16.7511 1.00000 33 -16.7458 1.00000 34 -16.7378 1.00000 35 -16.7324 1.00000 36 -16.7317 1.00000 37 -12.6674 1.00000 38 -12.5329 1.00000 39 -12.2850 1.00000 40 -12.1791 1.00000 41 -12.1006 1.00000 42 -11.9685 1.00000 43 -11.7548 1.00000 44 -11.7321 1.00000 45 -11.6597 1.00000 46 -11.6325 1.00000 47 -11.5717 1.00000 48 -11.5111 1.00000 49 -11.4482 1.00000 50 -11.4189 1.00000 51 -11.3710 1.00000 52 -11.3693 1.00000 53 -4.4629 1.00000 54 -4.3814 1.00000 55 -4.0109 1.00000 56 -3.9458 1.00000 57 -0.1080 1.00000 58 -0.0984 1.00000 59 0.0488 1.00000 60 0.1249 1.00000 61 0.2798 1.00000 62 0.3957 1.00000 63 0.5683 1.00000 64 0.6182 1.00000 65 0.8859 1.00000 66 1.0263 1.00000 67 1.0683 1.00000 68 1.1629 1.00000 69 1.4066 1.00000 70 1.4673 1.00000 71 1.5923 1.00000 72 1.6323 1.00000 73 1.7549 1.00000 74 1.7715 1.00000 75 1.8884 1.00000 76 1.9535 1.00000 77 1.9923 1.00000 78 2.0298 1.00000 79 2.0652 1.00000 80 2.1269 1.00000 81 2.2728 1.00000 82 2.3303 1.00000 83 2.4862 1.00000 84 2.6056 1.00000 85 2.6980 1.00000 86 2.7091 1.00000 87 2.9270 1.00000 88 3.0693 1.00000 89 3.1811 1.00000 90 3.2094 1.00000 91 3.4164 1.00000 92 3.4446 1.00000 93 3.5043 1.00000 94 3.6418 1.00000 95 3.7666 1.00000 96 3.8477 1.00000 97 3.8720 1.00000 98 4.0117 1.00000 99 4.2144 1.00000 100 4.3139 1.00000 101 4.4301 1.00000 102 4.5995 1.00000 103 4.9420 1.00000 104 5.0920 1.00000 105 7.3233 0.00000 106 7.3706 0.00000 107 7.8212 0.00000 108 7.9070 0.00000 109 7.9671 0.00000 110 8.0050 0.00000 111 8.1667 0.00000 112 8.2224 0.00000 113 8.5808 0.00000 114 8.5971 0.00000 115 8.8923 0.00000 116 8.9773 0.00000 117 9.1241 0.00000 118 9.3063 0.00000 119 9.3670 0.00000 120 9.4267 0.00000 121 9.5731 0.00000 122 9.5807 0.00000 123 9.6813 0.00000 124 9.7087 0.00000 125 10.3962 0.00000 126 10.6455 0.00000 127 11.1173 0.00000 128 11.1438 0.00000 129 11.3044 0.00000 130 11.3824 0.00000 131 11.7279 0.00000 132 11.8844 0.00000 133 12.1679 0.00000 134 12.2427 0.00000 135 12.6364 0.00000 136 12.6375 0.00000 137 15.5925 0.00000 138 15.6515 0.00000 139 15.8481 0.00000 140 15.8719 0.00000 141 15.9768 0.00000 142 16.1274 0.00000 143 16.9953 0.00000 144 17.1608 0.00000 145 17.3464 0.00000 146 17.5387 0.00000 147 18.2056 0.00000 148 18.2521 0.00000 149 18.8229 0.00000 150 18.9066 0.00000 151 18.9687 0.00000 152 19.0536 0.00000 153 19.0738 0.00000 154 19.2536 0.00000 155 19.3975 0.00000 156 19.5505 0.00000 157 19.7338 0.00000 158 19.8989 0.00000 159 20.0811 0.00000 160 20.2359 0.00000 161 20.5247 0.00000 162 20.6792 0.00000 163 21.0986 0.00000 164 21.1235 0.00000 165 21.3469 0.00000 166 21.4563 0.00000 167 21.5828 0.00000 168 21.9331 0.00000 169 22.1361 0.00000 170 22.1742 0.00000 171 22.5667 0.00000 172 22.9196 0.00000 173 23.0759 0.00000 174 23.0940 0.00000 175 23.3574 0.00000 176 23.4434 0.00000 177 23.5737 0.00000 178 24.0011 0.00000 179 24.0073 0.00000 180 24.2167 0.00000 181 24.7297 0.00000 182 24.8955 0.00000 183 25.1581 0.00000 184 25.5905 0.00000 185 25.8364 0.00000 186 26.1422 0.00000 187 26.2142 0.00000 188 26.2206 0.00000 189 26.4820 0.00000 190 26.6999 0.00000 191 26.7597 0.00000 192 26.9346 0.00000 193 27.2698 0.00000 194 27.2706 0.00000 195 27.3625 0.00000 196 27.4548 0.00000 197 27.5331 0.00000 198 27.7601 0.00000 199 27.9576 0.00000 200 28.0611 0.00000 201 28.2259 0.00000 202 28.2805 0.00000 203 28.4545 0.00000 204 28.4681 0.00000 205 28.5977 0.00000 206 28.6972 0.00000 207 29.0128 0.00000 208 29.0366 0.00000 209 29.2828 0.00000 210 29.4103 0.00000 211 29.6728 0.00000 212 29.6994 0.00000 213 29.8298 0.00000 214 29.8749 0.00000 215 30.1377 0.00000 216 30.2494 0.00000 217 30.2674 0.00000 218 30.3384 0.00000 219 30.6180 0.00000 220 30.7620 0.00000 221 30.8973 0.00000 222 30.9028 0.00000 223 31.0611 0.00000 224 31.1351 0.00000 225 31.5224 0.00000 226 31.6169 0.00000 227 31.9148 0.00000 228 31.9368 0.00000 229 32.3524 0.00000 230 32.3642 0.00000 231 32.9800 0.00000 232 33.0878 0.00000 233 33.1142 0.00000 234 33.3438 0.00000 235 33.4540 0.00000 236 33.5890 0.00000 237 33.7603 0.00000 238 34.0079 0.00000 239 34.0566 0.00000 240 34.2725 0.00000 241 34.6192 0.00000 242 34.7835 0.00000 243 34.9420 0.00000 244 34.9685 0.00000 245 35.2455 0.00000 246 35.2891 0.00000 247 35.5999 0.00000 248 35.9194 0.00000 249 36.0356 0.00000 250 36.1367 0.00000 251 36.2537 0.00000 252 36.6499 0.00000 253 36.6690 0.00000 254 36.6779 0.00000 255 36.8160 0.00000 256 37.0794 0.00000 257 37.2545 0.00000 258 37.2752 0.00000 259 37.4461 0.00000 260 37.4724 0.00000 261 37.7039 0.00000 262 37.9980 0.00000 263 38.1068 0.00000 264 38.1946 0.00000 265 38.2555 0.00000 266 38.4179 0.00000 267 38.4998 0.00000 268 38.5927 0.00000 269 38.7110 0.00000 270 38.9102 0.00000 271 39.0443 0.00000 272 39.0793 0.00000 273 39.2765 0.00000 274 39.3470 0.00000 275 39.7947 0.00000 276 39.8912 0.00000 277 39.8956 0.00000 278 40.0516 0.00000 279 40.1908 0.00000 280 40.3320 0.00000 281 40.4415 0.00000 282 40.5632 0.00000 283 40.6527 0.00000 284 40.7971 0.00000 285 40.9183 0.00000 286 41.1317 0.00000 287 41.2599 0.00000 288 41.4653 0.00000 289 41.5267 0.00000 290 41.5456 0.00000 291 41.6934 0.00000 292 42.0321 0.00000 293 42.1168 0.00000 294 42.2968 0.00000 295 42.5149 0.00000 296 42.5154 0.00000 297 42.7093 0.00000 298 42.7635 0.00000 299 42.8243 0.00000 300 42.8908 0.00000 301 43.1697 0.00000 302 43.1962 0.00000 303 43.3483 0.00000 304 43.4952 0.00000 305 43.6662 0.00000 306 43.7420 0.00000 307 43.9357 0.00000 308 44.1382 0.00000 309 44.2087 0.00000 310 44.2936 0.00000 311 44.4172 0.00000 312 44.5145 0.00000 313 44.8528 0.00000 314 44.9159 0.00000 315 44.9700 0.00000 316 45.0475 0.00000 317 45.1422 0.00000 318 45.2000 0.00000 319 45.5804 0.00000 320 45.6131 0.00000 321 45.6943 0.00000 322 45.7451 0.00000 323 45.7637 0.00000 324 45.8299 0.00000 325 46.1107 0.00000 326 46.1730 0.00000 327 46.2975 0.00000 328 46.3222 0.00000 329 46.5474 0.00000 330 46.6015 0.00000 331 46.8707 0.00000 332 47.1354 0.00000 333 47.2871 0.00000 334 47.5229 0.00000 335 47.5605 0.00000 336 47.6531 0.00000 337 47.7171 0.00000 338 47.8593 0.00000 339 47.8770 0.00000 340 47.9764 0.00000 341 48.1800 0.00000 342 48.2882 0.00000 343 48.4480 0.00000 344 48.6939 0.00000 345 48.7944 0.00000 346 48.8477 0.00000 347 48.9779 0.00000 348 49.0819 0.00000 349 49.2230 0.00000 350 49.2737 0.00000 351 49.5775 0.00000 352 49.6017 0.00000 353 49.7129 0.00000 354 49.7588 0.00000 355 49.9009 0.00000 356 49.9114 0.00000 357 50.1070 0.00000 358 50.1464 0.00000 359 50.1736 0.00000 360 50.2598 0.00000 361 50.4755 0.00000 362 50.7030 0.00000 363 50.7217 0.00000 364 50.9037 0.00000 365 51.1351 0.00000 366 51.1400 0.00000 367 51.3123 0.00000 368 51.4933 0.00000 369 51.4963 0.00000 370 51.9586 0.00000 371 51.9829 0.00000 372 52.0440 0.00000 373 52.1821 0.00000 374 52.1897 0.00000 375 52.3976 0.00000 376 52.5497 0.00000 377 52.5646 0.00000 378 52.7160 0.00000 379 52.8301 0.00000 380 53.1165 0.00000 381 53.1851 0.00000 382 53.3952 0.00000 383 53.4630 0.00000 384 53.5471 0.00000 385 53.6459 0.00000 386 53.8097 0.00000 387 53.8279 0.00000 388 53.9370 0.00000 389 54.2247 0.00000 390 54.2307 0.00000 391 54.3352 0.00000 392 54.4731 0.00000 393 54.5078 0.00000 394 54.6337 0.00000 395 54.8759 0.00000 396 54.9536 0.00000 397 55.0817 0.00000 398 55.2661 0.00000 399 55.2825 0.00000 400 55.4954 0.00000 401 55.6158 0.00000 402 55.8896 0.00000 403 55.9660 0.00000 404 56.0724 0.00000 405 56.2166 0.00000 406 56.2852 0.00000 407 56.5479 0.00000 408 56.5706 0.00000 409 56.8083 0.00000 410 56.8146 0.00000 411 56.9787 0.00000 412 57.0037 0.00000 413 57.2339 0.00000 414 57.2775 0.00000 415 57.3165 0.00000 416 57.3714 0.00000 417 57.6614 0.00000 418 57.6958 0.00000 419 57.7846 0.00000 420 57.8122 0.00000 421 58.0095 0.00000 422 58.1783 0.00000 423 58.2315 0.00000 424 58.3829 0.00000 425 58.4333 0.00000 426 58.6804 0.00000 427 58.8534 0.00000 428 58.9062 0.00000 429 59.0846 0.00000 430 59.2353 0.00000 431 59.4794 0.00000 432 59.6170 0.00000 433 59.6544 0.00000 434 59.8538 0.00000 435 59.9341 0.00000 436 59.9675 0.00000 437 60.1701 0.00000 438 60.2956 0.00000 439 60.4387 0.00000 440 60.5499 0.00000 441 60.6276 0.00000 442 60.7392 0.00000 443 60.8472 0.00000 444 61.0350 0.00000 445 61.0660 0.00000 446 61.3162 0.00000 447 61.5948 0.00000 448 61.6352 0.00000 449 61.8031 0.00000 450 61.8766 0.00000 451 61.9559 0.00000 452 62.0821 0.00000 453 62.2005 0.00000 454 62.3772 0.00000 455 62.4765 0.00000 456 62.6007 0.00000 457 62.7982 0.00000 458 62.9187 0.00000 459 63.1305 0.00000 460 63.2758 0.00000 461 63.4841 0.00000 462 63.5622 0.00000 463 63.7297 0.00000 464 63.8749 0.00000 465 64.0950 0.00000 466 64.1544 0.00000 467 64.2873 0.00000 468 64.5180 0.00000 469 64.6804 0.00000 470 64.8725 0.00000 471 64.9614 0.00000 472 65.1384 0.00000 473 65.2602 0.00000 474 65.4776 0.00000 475 66.0355 0.00000 476 66.2133 0.00000 477 66.5504 0.00000 478 66.8273 0.00000 479 67.1617 0.00000 480 67.5524 0.00000 k-point 14 : 0.4000 0.4000 0.3333 band No. band energies occupation 1 -59.2406 1.00000 2 -59.2406 1.00000 3 -59.2404 1.00000 4 -59.2404 1.00000 5 -33.1975 1.00000 6 -33.1972 1.00000 7 -33.1971 1.00000 8 -33.1967 1.00000 9 -33.1961 1.00000 10 -33.1958 1.00000 11 -33.1955 1.00000 12 -33.1952 1.00000 13 -33.1692 1.00000 14 -33.1686 1.00000 15 -33.1666 1.00000 16 -33.1659 1.00000 17 -16.8661 1.00000 18 -16.8634 1.00000 19 -16.8570 1.00000 20 -16.8532 1.00000 21 -16.8194 1.00000 22 -16.8119 1.00000 23 -16.8001 1.00000 24 -16.7946 1.00000 25 -16.7835 1.00000 26 -16.7789 1.00000 27 -16.7768 1.00000 28 -16.7753 1.00000 29 -16.7655 1.00000 30 -16.7619 1.00000 31 -16.7591 1.00000 32 -16.7513 1.00000 33 -16.7484 1.00000 34 -16.7430 1.00000 35 -16.7380 1.00000 36 -16.7348 1.00000 37 -12.4167 1.00000 38 -12.3054 1.00000 39 -12.1009 1.00000 40 -12.0403 1.00000 41 -12.0221 1.00000 42 -11.9529 1.00000 43 -11.9136 1.00000 44 -11.8408 1.00000 45 -11.7507 1.00000 46 -11.7177 1.00000 47 -11.6640 1.00000 48 -11.5902 1.00000 49 -11.5578 1.00000 50 -11.5234 1.00000 51 -11.4599 1.00000 52 -11.4418 1.00000 53 -4.3165 1.00000 54 -4.2522 1.00000 55 -4.0878 1.00000 56 -4.0307 1.00000 57 -0.1106 1.00000 58 -0.0387 1.00000 59 0.0450 1.00000 60 0.0597 1.00000 61 0.2082 1.00000 62 0.2151 1.00000 63 0.2839 1.00000 64 0.3165 1.00000 65 0.8619 1.00000 66 0.9002 1.00000 67 1.2005 1.00000 68 1.2844 1.00000 69 1.6131 1.00000 70 1.6914 1.00000 71 1.7224 1.00000 72 1.7456 1.00000 73 1.8358 1.00000 74 1.8733 1.00000 75 1.9741 1.00000 76 1.9759 1.00000 77 2.0888 1.00000 78 2.1038 1.00000 79 2.1643 1.00000 80 2.1888 1.00000 81 2.2182 1.00000 82 2.2490 1.00000 83 2.4534 1.00000 84 2.4546 1.00000 85 2.6239 1.00000 86 2.6333 1.00000 87 2.8618 1.00000 88 2.9102 1.00000 89 3.1836 1.00000 90 3.2903 1.00000 91 3.3925 1.00000 92 3.4462 1.00000 93 3.6629 1.00000 94 3.6764 1.00000 95 3.7608 1.00000 96 3.7661 1.00000 97 3.9341 1.00000 98 3.9510 1.00000 99 4.2067 1.00000 100 4.2464 1.00000 101 4.5721 1.00000 102 4.6912 1.00000 103 4.9578 1.00000 104 5.0903 1.00000 105 7.5989 0.00000 106 7.6136 0.00000 107 7.8128 0.00000 108 7.8544 0.00000 109 8.0384 0.00000 110 8.0703 0.00000 111 8.1794 0.00000 112 8.2491 0.00000 113 8.4773 0.00000 114 8.5988 0.00000 115 8.6285 0.00000 116 8.6949 0.00000 117 9.0209 0.00000 118 9.1118 0.00000 119 9.1558 0.00000 120 9.2744 0.00000 121 9.5606 0.00000 122 9.5956 0.00000 123 9.6423 0.00000 124 9.7008 0.00000 125 10.8183 0.00000 126 10.8246 0.00000 127 11.1192 0.00000 128 11.1630 0.00000 129 11.4213 0.00000 130 11.5449 0.00000 131 11.6517 0.00000 132 11.7235 0.00000 133 12.2189 0.00000 134 12.2725 0.00000 135 12.4923 0.00000 136 12.5184 0.00000 137 15.6716 0.00000 138 15.7762 0.00000 139 16.0671 0.00000 140 16.1488 0.00000 141 16.4937 0.00000 142 16.5364 0.00000 143 16.7494 0.00000 144 16.9525 0.00000 145 17.1383 0.00000 146 17.4224 0.00000 147 17.9391 0.00000 148 18.0071 0.00000 149 18.8753 0.00000 150 18.9807 0.00000 151 19.0476 0.00000 152 19.0984 0.00000 153 19.2439 0.00000 154 19.3395 0.00000 155 19.6540 0.00000 156 19.7552 0.00000 157 19.8117 0.00000 158 19.9494 0.00000 159 20.0166 0.00000 160 20.3298 0.00000 161 20.7125 0.00000 162 20.7799 0.00000 163 20.8739 0.00000 164 20.9836 0.00000 165 21.2268 0.00000 166 21.3403 0.00000 167 21.3582 0.00000 168 21.5463 0.00000 169 21.8424 0.00000 170 21.9065 0.00000 171 21.9750 0.00000 172 22.0683 0.00000 173 22.5774 0.00000 174 22.7185 0.00000 175 22.8297 0.00000 176 22.8766 0.00000 177 23.7748 0.00000 178 24.0621 0.00000 179 24.3857 0.00000 180 24.4494 0.00000 181 24.6987 0.00000 182 24.8962 0.00000 183 25.4038 0.00000 184 25.5411 0.00000 185 25.7451 0.00000 186 25.8926 0.00000 187 26.1815 0.00000 188 26.2353 0.00000 189 26.6673 0.00000 190 26.6821 0.00000 191 26.7360 0.00000 192 26.9878 0.00000 193 27.1510 0.00000 194 27.2721 0.00000 195 27.4774 0.00000 196 27.5334 0.00000 197 27.7867 0.00000 198 27.8005 0.00000 199 27.9725 0.00000 200 28.2042 0.00000 201 28.2666 0.00000 202 28.2773 0.00000 203 28.2948 0.00000 204 28.4107 0.00000 205 28.4243 0.00000 206 28.7029 0.00000 207 29.0325 0.00000 208 29.0659 0.00000 209 29.1943 0.00000 210 29.2830 0.00000 211 29.4773 0.00000 212 29.5234 0.00000 213 29.8323 0.00000 214 29.9824 0.00000 215 30.0678 0.00000 216 30.1192 0.00000 217 30.5242 0.00000 218 30.8114 0.00000 219 30.9603 0.00000 220 31.0361 0.00000 221 31.0821 0.00000 222 31.3414 0.00000 223 31.4731 0.00000 224 31.7735 0.00000 225 31.8101 0.00000 226 31.9296 0.00000 227 31.9606 0.00000 228 32.1394 0.00000 229 32.2655 0.00000 230 32.3414 0.00000 231 32.8990 0.00000 232 33.1669 0.00000 233 33.4535 0.00000 234 33.4598 0.00000 235 33.6373 0.00000 236 33.6693 0.00000 237 33.7315 0.00000 238 34.1138 0.00000 239 34.1299 0.00000 240 34.5549 0.00000 241 34.6041 0.00000 242 34.7434 0.00000 243 34.9745 0.00000 244 35.1901 0.00000 245 35.3405 0.00000 246 35.5756 0.00000 247 35.6135 0.00000 248 35.6384 0.00000 249 35.9944 0.00000 250 36.0428 0.00000 251 36.2772 0.00000 252 36.3359 0.00000 253 36.4538 0.00000 254 36.7054 0.00000 255 36.7556 0.00000 256 37.0557 0.00000 257 37.3615 0.00000 258 37.3709 0.00000 259 37.5664 0.00000 260 37.6715 0.00000 261 37.9944 0.00000 262 38.1038 0.00000 263 38.3435 0.00000 264 38.3894 0.00000 265 38.5611 0.00000 266 38.5815 0.00000 267 38.6201 0.00000 268 38.7979 0.00000 269 38.8247 0.00000 270 38.9473 0.00000 271 38.9587 0.00000 272 39.0746 0.00000 273 39.2465 0.00000 274 39.5004 0.00000 275 39.5451 0.00000 276 39.8237 0.00000 277 40.0900 0.00000 278 40.1347 0.00000 279 40.2601 0.00000 280 40.4211 0.00000 281 40.5428 0.00000 282 40.5671 0.00000 283 40.8616 0.00000 284 40.8711 0.00000 285 41.1223 0.00000 286 41.1305 0.00000 287 41.1596 0.00000 288 41.3807 0.00000 289 41.5108 0.00000 290 41.6135 0.00000 291 41.6598 0.00000 292 41.9282 0.00000 293 42.2490 0.00000 294 42.4230 0.00000 295 42.5354 0.00000 296 42.5391 0.00000 297 42.6108 0.00000 298 42.7793 0.00000 299 42.8496 0.00000 300 43.0372 0.00000 301 43.0964 0.00000 302 43.3381 0.00000 303 43.3702 0.00000 304 43.3925 0.00000 305 43.4823 0.00000 306 43.5630 0.00000 307 43.8318 0.00000 308 44.0774 0.00000 309 44.1296 0.00000 310 44.2327 0.00000 311 44.5322 0.00000 312 44.5786 0.00000 313 44.8414 0.00000 314 44.8858 0.00000 315 45.1073 0.00000 316 45.1615 0.00000 317 45.3525 0.00000 318 45.4871 0.00000 319 45.5380 0.00000 320 45.6155 0.00000 321 45.6612 0.00000 322 45.7301 0.00000 323 45.7845 0.00000 324 45.9007 0.00000 325 46.1112 0.00000 326 46.3673 0.00000 327 46.4467 0.00000 328 46.4639 0.00000 329 46.6905 0.00000 330 46.7404 0.00000 331 46.7887 0.00000 332 46.7910 0.00000 333 47.0510 0.00000 334 47.1794 0.00000 335 47.2633 0.00000 336 47.3618 0.00000 337 47.4725 0.00000 338 47.6070 0.00000 339 47.7899 0.00000 340 47.9408 0.00000 341 47.9818 0.00000 342 48.0411 0.00000 343 48.1131 0.00000 344 48.2402 0.00000 345 48.5386 0.00000 346 48.5588 0.00000 347 48.8820 0.00000 348 48.9286 0.00000 349 48.9762 0.00000 350 49.2509 0.00000 351 49.2879 0.00000 352 49.3513 0.00000 353 49.3549 0.00000 354 49.4415 0.00000 355 49.6561 0.00000 356 49.7090 0.00000 357 49.7614 0.00000 358 49.8347 0.00000 359 49.9248 0.00000 360 50.0846 0.00000 361 50.2720 0.00000 362 50.3466 0.00000 363 50.4164 0.00000 364 50.5295 0.00000 365 50.7685 0.00000 366 50.8485 0.00000 367 50.9256 0.00000 368 51.1025 0.00000 369 51.3019 0.00000 370 51.4734 0.00000 371 51.5206 0.00000 372 51.6188 0.00000 373 51.7399 0.00000 374 51.7500 0.00000 375 52.0122 0.00000 376 52.4423 0.00000 377 52.4901 0.00000 378 52.5656 0.00000 379 52.6091 0.00000 380 52.6705 0.00000 381 52.9912 0.00000 382 53.0147 0.00000 383 53.1879 0.00000 384 53.3523 0.00000 385 53.5288 0.00000 386 53.5667 0.00000 387 53.8456 0.00000 388 53.8827 0.00000 389 53.9540 0.00000 390 54.2000 0.00000 391 54.2298 0.00000 392 54.2971 0.00000 393 54.3674 0.00000 394 54.5125 0.00000 395 54.8484 0.00000 396 54.8562 0.00000 397 55.0711 0.00000 398 55.1708 0.00000 399 55.5102 0.00000 400 55.6881 0.00000 401 55.7473 0.00000 402 55.9015 0.00000 403 55.9534 0.00000 404 55.9983 0.00000 405 56.1492 0.00000 406 56.2382 0.00000 407 56.4249 0.00000 408 56.4780 0.00000 409 56.6166 0.00000 410 56.8086 0.00000 411 56.8684 0.00000 412 56.9667 0.00000 413 57.0846 0.00000 414 57.1440 0.00000 415 57.3547 0.00000 416 57.4441 0.00000 417 57.5538 0.00000 418 57.5928 0.00000 419 57.6900 0.00000 420 57.9630 0.00000 421 58.0764 0.00000 422 58.2298 0.00000 423 58.3829 0.00000 424 58.4818 0.00000 425 58.5581 0.00000 426 58.7895 0.00000 427 58.8557 0.00000 428 58.8875 0.00000 429 58.9942 0.00000 430 59.2304 0.00000 431 59.3693 0.00000 432 59.4739 0.00000 433 59.6323 0.00000 434 59.7721 0.00000 435 59.8669 0.00000 436 59.9850 0.00000 437 60.1543 0.00000 438 60.3078 0.00000 439 60.4290 0.00000 440 60.5201 0.00000 441 60.6569 0.00000 442 60.6930 0.00000 443 60.8811 0.00000 444 60.9630 0.00000 445 61.0326 0.00000 446 61.0835 0.00000 447 61.2418 0.00000 448 61.6272 0.00000 449 61.7413 0.00000 450 61.7959 0.00000 451 62.0181 0.00000 452 62.3130 0.00000 453 62.3652 0.00000 454 62.5208 0.00000 455 62.5855 0.00000 456 62.7312 0.00000 457 62.7908 0.00000 458 62.9716 0.00000 459 63.2265 0.00000 460 63.3391 0.00000 461 63.5850 0.00000 462 63.6718 0.00000 463 63.9494 0.00000 464 64.1008 0.00000 465 64.2533 0.00000 466 64.3546 0.00000 467 64.5558 0.00000 468 64.8944 0.00000 469 65.0934 0.00000 470 65.2637 0.00000 471 65.3618 0.00000 472 65.5347 0.00000 473 65.6966 0.00000 474 66.0521 0.00000 475 66.3732 0.00000 476 66.5665 0.00000 477 67.0437 0.00000 478 67.3912 0.00000 479 67.9547 0.00000 480 68.4550 0.00000 Fermi energy: 5.6693456141 spin component 2 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -59.2407 1.00000 2 -59.2407 1.00000 3 -59.2407 1.00000 4 -59.2399 1.00000 5 -33.1994 1.00000 6 -33.1994 1.00000 7 -33.1969 1.00000 8 -33.1969 1.00000 9 -33.1945 1.00000 10 -33.1945 1.00000 11 -33.1927 1.00000 12 -33.1927 1.00000 13 -33.1743 1.00000 14 -33.1685 1.00000 15 -33.1685 1.00000 16 -33.1616 1.00000 17 -16.8635 1.00000 18 -16.8521 1.00000 19 -16.8521 1.00000 20 -16.8445 1.00000 21 -16.8445 1.00000 22 -16.8054 1.00000 23 -16.8054 1.00000 24 -16.7924 1.00000 25 -16.7876 1.00000 26 -16.7781 1.00000 27 -16.7781 1.00000 28 -16.7747 1.00000 29 -16.7747 1.00000 30 -16.7744 1.00000 31 -16.7686 1.00000 32 -16.7375 1.00000 33 -16.7375 1.00000 34 -16.7360 1.00000 35 -16.7251 1.00000 36 -16.7251 1.00000 37 -13.2468 1.00000 38 -12.7606 1.00000 39 -12.7606 1.00000 40 -12.0469 1.00000 41 -11.7867 1.00000 42 -11.7867 1.00000 43 -11.6522 1.00000 44 -11.6522 1.00000 45 -11.5512 1.00000 46 -11.4402 1.00000 47 -11.4402 1.00000 48 -11.4030 1.00000 49 -11.4030 1.00000 50 -11.3913 1.00000 51 -11.3039 1.00000 52 -11.3039 1.00000 53 -4.7797 1.00000 54 -4.2077 1.00000 55 -4.2077 1.00000 56 -3.7500 1.00000 57 -0.3791 1.00000 58 0.1975 1.00000 59 0.1975 1.00000 60 0.2241 1.00000 61 0.2550 1.00000 62 0.2550 1.00000 63 0.5581 1.00000 64 0.5581 1.00000 65 0.9442 1.00000 66 1.1651 1.00000 67 1.1651 1.00000 68 1.3060 1.00000 69 1.3060 1.00000 70 1.4214 1.00000 71 1.4214 1.00000 72 1.6954 1.00000 73 1.7499 1.00000 74 1.7499 1.00000 75 1.7625 1.00000 76 1.8154 1.00000 77 1.8154 1.00000 78 2.0271 1.00000 79 2.0271 1.00000 80 2.1482 1.00000 81 2.1808 1.00000 82 2.1808 1.00000 83 2.5266 1.00000 84 2.5266 1.00000 85 2.6926 1.00000 86 2.7857 1.00000 87 2.9383 1.00000 88 2.9383 1.00000 89 3.1466 1.00000 90 3.1466 1.00000 91 3.4312 1.00000 92 3.4558 1.00000 93 3.5183 1.00000 94 3.5183 1.00000 95 4.0585 1.00000 96 4.0585 1.00000 97 4.0948 1.00000 98 4.0948 1.00000 99 4.1396 1.00000 100 4.3269 1.00000 101 4.3269 1.00000 102 4.3972 1.00000 103 4.3972 1.00000 104 4.6139 1.00000 105 7.4414 0.00000 106 7.9137 0.00000 107 8.0030 0.00000 108 8.0030 0.00000 109 8.0748 0.00000 110 8.0748 0.00000 111 8.1580 0.00000 112 8.4780 0.00000 113 8.6376 0.00000 114 8.6376 0.00000 115 9.2138 0.00000 116 9.2138 0.00000 117 9.2685 0.00000 118 9.3205 0.00000 119 9.3315 0.00000 120 9.3315 0.00000 121 9.7895 0.00000 122 9.7895 0.00000 123 10.1831 0.00000 124 10.1831 0.00000 125 10.3769 0.00000 126 10.3769 0.00000 127 10.6497 0.00000 128 10.6497 0.00000 129 11.4533 0.00000 130 11.4533 0.00000 131 11.6843 0.00000 132 11.6843 0.00000 133 11.9344 0.00000 134 11.9344 0.00000 135 12.3388 0.00000 136 12.7460 0.00000 137 13.3496 0.00000 138 15.2612 0.00000 139 15.2950 0.00000 140 15.2950 0.00000 141 16.0202 0.00000 142 16.0202 0.00000 143 16.0403 0.00000 144 16.2601 0.00000 145 18.2174 0.00000 146 18.2174 0.00000 147 18.6731 0.00000 148 18.7881 0.00000 149 18.7881 0.00000 150 18.8196 0.00000 151 19.4447 0.00000 152 19.7236 0.00000 153 19.7419 0.00000 154 19.7419 0.00000 155 19.7453 0.00000 156 19.7453 0.00000 157 20.2440 0.00000 158 20.2440 0.00000 159 20.2978 0.00000 160 20.2978 0.00000 161 20.4471 0.00000 162 20.4471 0.00000 163 21.6031 0.00000 164 21.6031 0.00000 165 22.1600 0.00000 166 22.1600 0.00000 167 22.3125 0.00000 168 22.6311 0.00000 169 22.6704 0.00000 170 22.6704 0.00000 171 22.7308 0.00000 172 22.7308 0.00000 173 23.1156 0.00000 174 23.1156 0.00000 175 23.2047 0.00000 176 23.6763 0.00000 177 24.1222 0.00000 178 24.1222 0.00000 179 24.1659 0.00000 180 24.5281 0.00000 181 24.5281 0.00000 182 25.4398 0.00000 183 25.4398 0.00000 184 25.5609 0.00000 185 25.5609 0.00000 186 25.6148 0.00000 187 26.2378 0.00000 188 26.2378 0.00000 189 26.2451 0.00000 190 26.2451 0.00000 191 26.4334 0.00000 192 26.6613 0.00000 193 26.7917 0.00000 194 26.7917 0.00000 195 27.2071 0.00000 196 27.2071 0.00000 197 27.7391 0.00000 198 27.7391 0.00000 199 27.9396 0.00000 200 27.9396 0.00000 201 28.0049 0.00000 202 28.1536 0.00000 203 28.1536 0.00000 204 28.1851 0.00000 205 28.5881 0.00000 206 28.7089 0.00000 207 29.0014 0.00000 208 29.0014 0.00000 209 29.1692 0.00000 210 29.1692 0.00000 211 29.4317 0.00000 212 29.4317 0.00000 213 29.5775 0.00000 214 29.5775 0.00000 215 30.0185 0.00000 216 30.0185 0.00000 217 30.0922 0.00000 218 30.3551 0.00000 219 30.3551 0.00000 220 31.0078 0.00000 221 31.0560 0.00000 222 31.0560 0.00000 223 31.1104 0.00000 224 31.1104 0.00000 225 31.2073 0.00000 226 31.5736 0.00000 227 31.9583 0.00000 228 31.9583 0.00000 229 32.4854 0.00000 230 32.7016 0.00000 231 32.7016 0.00000 232 32.8285 0.00000 233 33.1760 0.00000 234 33.1760 0.00000 235 33.2561 0.00000 236 33.2561 0.00000 237 33.3155 0.00000 238 33.6303 0.00000 239 33.6303 0.00000 240 33.6655 0.00000 241 33.6970 0.00000 242 34.1421 0.00000 243 34.7877 0.00000 244 34.7877 0.00000 245 35.0526 0.00000 246 35.0526 0.00000 247 35.2933 0.00000 248 35.6760 0.00000 249 35.7374 0.00000 250 35.7955 0.00000 251 35.7955 0.00000 252 35.8222 0.00000 253 35.8222 0.00000 254 36.0792 0.00000 255 36.0792 0.00000 256 36.3698 0.00000 257 36.3698 0.00000 258 36.8872 0.00000 259 37.2135 0.00000 260 37.2135 0.00000 261 37.4248 0.00000 262 37.7021 0.00000 263 37.8479 0.00000 264 37.8479 0.00000 265 37.9437 0.00000 266 37.9437 0.00000 267 38.1128 0.00000 268 38.2940 0.00000 269 38.2940 0.00000 270 38.6194 0.00000 271 39.3584 0.00000 272 39.3646 0.00000 273 39.3646 0.00000 274 39.7748 0.00000 275 39.7748 0.00000 276 39.8102 0.00000 277 39.8102 0.00000 278 40.2972 0.00000 279 40.3123 0.00000 280 40.3123 0.00000 281 40.4349 0.00000 282 40.4349 0.00000 283 40.6081 0.00000 284 40.6409 0.00000 285 40.6409 0.00000 286 41.0151 0.00000 287 41.4145 0.00000 288 41.4145 0.00000 289 41.7534 0.00000 290 41.7534 0.00000 291 41.9831 0.00000 292 41.9831 0.00000 293 42.0875 0.00000 294 42.6337 0.00000 295 42.6943 0.00000 296 42.6943 0.00000 297 42.7193 0.00000 298 42.7193 0.00000 299 42.7799 0.00000 300 42.7799 0.00000 301 43.1701 0.00000 302 43.1701 0.00000 303 43.2016 0.00000 304 43.3244 0.00000 305 43.3244 0.00000 306 43.9122 0.00000 307 43.9122 0.00000 308 44.5838 0.00000 309 44.5838 0.00000 310 44.9064 0.00000 311 44.9064 0.00000 312 45.2683 0.00000 313 45.3186 0.00000 314 45.3186 0.00000 315 45.4691 0.00000 316 45.6031 0.00000 317 45.6031 0.00000 318 45.6971 0.00000 319 45.6971 0.00000 320 45.6987 0.00000 321 45.6987 0.00000 322 46.6495 0.00000 323 46.6570 0.00000 324 46.6570 0.00000 325 46.8395 0.00000 326 46.8396 0.00000 327 47.0605 0.00000 328 47.1094 0.00000 329 47.1604 0.00000 330 47.9200 0.00000 331 47.9201 0.00000 332 48.0519 0.00000 333 48.0519 0.00000 334 48.1529 0.00000 335 48.1529 0.00000 336 48.4149 0.00000 337 48.4157 0.00000 338 48.5695 0.00000 339 48.5696 0.00000 340 48.8919 0.00000 341 48.9816 0.00000 342 48.9938 0.00000 343 49.2729 0.00000 344 49.2731 0.00000 345 49.4757 0.00000 346 49.5385 0.00000 347 49.5385 0.00000 348 49.5759 0.00000 349 49.5763 0.00000 350 49.6451 0.00000 351 49.6772 0.00000 352 49.6576 0.00000 353 49.8795 0.00000 354 49.9310 0.00000 355 49.9306 0.00000 356 50.3272 0.00000 357 50.3272 0.00000 358 50.6139 0.00000 359 51.2012 0.00000 360 51.2022 0.00000 361 51.2775 0.00000 362 51.2776 0.00000 363 51.4482 0.00000 364 51.4486 0.00000 365 51.4958 0.00000 366 51.7029 0.00000 367 51.9129 0.00000 368 51.9133 0.00000 369 52.0577 0.00000 370 52.0580 0.00000 371 52.1470 0.00000 372 52.1481 0.00000 373 52.2005 0.00000 374 52.2007 0.00000 375 52.3955 0.00000 376 53.0143 0.00000 377 53.0158 0.00000 378 53.0408 0.00000 379 53.0416 0.00000 380 53.0698 0.00000 381 53.1033 0.00000 382 53.1966 0.00000 383 53.6804 0.00000 384 53.8536 0.00000 385 53.8552 0.00000 386 53.9552 0.00000 387 53.9568 0.00000 388 54.2952 0.00000 389 54.2958 0.00000 390 54.4119 0.00000 391 54.5455 0.00000 392 54.5503 0.00000 393 54.6975 0.00000 394 54.7506 0.00000 395 54.7537 0.00000 396 54.7811 0.00000 397 54.7859 0.00000 398 54.9399 0.00000 399 55.1716 0.00000 400 55.4209 0.00000 401 55.4279 0.00000 402 55.6214 0.00000 403 55.7495 0.00000 404 55.7567 0.00000 405 56.0456 0.00000 406 56.0472 0.00000 407 56.1357 0.00000 408 56.1512 0.00000 409 56.3123 0.00000 410 56.4269 0.00000 411 56.6285 0.00000 412 56.9518 0.00000 413 56.9581 0.00000 414 57.0696 0.00000 415 57.0821 0.00000 416 57.0991 0.00000 417 57.5763 0.00000 418 57.7068 0.00000 419 57.7970 0.00000 420 57.8349 0.00000 421 57.8407 0.00000 422 57.9632 0.00000 423 57.9770 0.00000 424 58.1917 0.00000 425 58.2518 0.00000 426 58.3395 0.00000 427 58.5459 0.00000 428 58.7157 0.00000 429 58.7811 0.00000 430 58.8658 0.00000 431 58.8787 0.00000 432 58.9402 0.00000 433 58.9742 0.00000 434 58.9959 0.00000 435 59.0302 0.00000 436 59.1127 0.00000 437 59.1987 0.00000 438 59.6724 0.00000 439 59.7536 0.00000 440 59.7752 0.00000 441 59.8511 0.00000 442 59.8769 0.00000 443 60.1095 0.00000 444 60.1316 0.00000 445 60.2125 0.00000 446 60.3352 0.00000 447 60.3699 0.00000 448 60.4482 0.00000 449 60.7072 0.00000 450 60.8527 0.00000 451 61.1365 0.00000 452 61.3905 0.00000 453 61.4553 0.00000 454 61.6841 0.00000 455 61.7999 0.00000 456 61.8753 0.00000 457 62.3691 0.00000 458 62.4404 0.00000 459 62.4970 0.00000 460 62.6993 0.00000 461 62.8173 0.00000 462 63.0341 0.00000 463 63.3078 0.00000 464 63.3767 0.00000 465 63.4341 0.00000 466 63.6396 0.00000 467 63.8606 0.00000 468 64.1091 0.00000 469 64.2774 0.00000 470 64.6441 0.00000 471 64.7550 0.00000 472 65.0008 0.00000 473 65.1903 0.00000 474 65.4647 0.00000 475 65.7583 0.00000 476 66.0209 0.00000 477 66.3369 0.00000 478 66.9571 0.00000 479 67.2898 0.00000 480 68.0971 0.00000 k-point 2 : 0.2000 0.0000 0.0000 band No. band energies occupation 1 -59.2409 1.00000 2 -59.2406 1.00000 3 -59.2404 1.00000 4 -59.2401 1.00000 5 -33.1990 1.00000 6 -33.1989 1.00000 7 -33.1972 1.00000 8 -33.1969 1.00000 9 -33.1954 1.00000 10 -33.1944 1.00000 11 -33.1930 1.00000 12 -33.1927 1.00000 13 -33.1737 1.00000 14 -33.1688 1.00000 15 -33.1676 1.00000 16 -33.1623 1.00000 17 -16.8642 1.00000 18 -16.8582 1.00000 19 -16.8480 1.00000 20 -16.8397 1.00000 21 -16.8367 1.00000 22 -16.8119 1.00000 23 -16.8051 1.00000 24 -16.7998 1.00000 25 -16.7857 1.00000 26 -16.7777 1.00000 27 -16.7775 1.00000 28 -16.7769 1.00000 29 -16.7726 1.00000 30 -16.7678 1.00000 31 -16.7625 1.00000 32 -16.7404 1.00000 33 -16.7380 1.00000 34 -16.7347 1.00000 35 -16.7325 1.00000 36 -16.7265 1.00000 37 -13.1337 1.00000 38 -12.6715 1.00000 39 -12.6603 1.00000 40 -12.0278 1.00000 41 -11.9700 1.00000 42 -11.7547 1.00000 43 -11.7305 1.00000 44 -11.6950 1.00000 45 -11.6092 1.00000 46 -11.5063 1.00000 47 -11.4635 1.00000 48 -11.4290 1.00000 49 -11.3965 1.00000 50 -11.3444 1.00000 51 -11.3125 1.00000 52 -11.3080 1.00000 53 -4.7225 1.00000 54 -4.2469 1.00000 55 -4.1610 1.00000 56 -3.7839 1.00000 57 -0.2943 1.00000 58 -0.0438 1.00000 59 0.1100 1.00000 60 0.2669 1.00000 61 0.4510 1.00000 62 0.4908 1.00000 63 0.6048 1.00000 64 0.6520 1.00000 65 0.7976 1.00000 66 1.0195 1.00000 67 1.1176 1.00000 68 1.2368 1.00000 69 1.3182 1.00000 70 1.4403 1.00000 71 1.4404 1.00000 72 1.6021 1.00000 73 1.6191 1.00000 74 1.6501 1.00000 75 1.6813 1.00000 76 1.8541 1.00000 77 1.9399 1.00000 78 2.1158 1.00000 79 2.1685 1.00000 80 2.2233 1.00000 81 2.3366 1.00000 82 2.3872 1.00000 83 2.4509 1.00000 84 2.4891 1.00000 85 2.5092 1.00000 86 2.7075 1.00000 87 2.9369 1.00000 88 3.0131 1.00000 89 3.0237 1.00000 90 3.2475 1.00000 91 3.2572 1.00000 92 3.5667 1.00000 93 3.6324 1.00000 94 3.6653 1.00000 95 3.9297 1.00000 96 3.9338 1.00000 97 4.0938 1.00000 98 4.2544 1.00000 99 4.2555 1.00000 100 4.3652 1.00000 101 4.3882 1.00000 102 4.3967 1.00000 103 4.4235 1.00000 104 4.5590 1.00000 105 7.4689 0.00000 106 7.8022 0.00000 107 7.8151 0.00000 108 7.8582 0.00000 109 8.0520 0.00000 110 8.0863 0.00000 111 8.0992 0.00000 112 8.1423 0.00000 113 8.7854 0.00000 114 8.8667 0.00000 115 8.8743 0.00000 116 9.0690 0.00000 117 9.3673 0.00000 118 9.3777 0.00000 119 9.5036 0.00000 120 9.5916 0.00000 121 9.6404 0.00000 122 9.6809 0.00000 123 9.8618 0.00000 124 10.0354 0.00000 125 10.3648 0.00000 126 10.3925 0.00000 127 10.6259 0.00000 128 10.6982 0.00000 129 11.4896 0.00000 130 11.5941 0.00000 131 11.6750 0.00000 132 11.7195 0.00000 133 11.9460 0.00000 134 12.1879 0.00000 135 12.4070 0.00000 136 12.7556 0.00000 137 14.0922 0.00000 138 15.3831 0.00000 139 15.4756 0.00000 140 15.4935 0.00000 141 15.9869 0.00000 142 16.2444 0.00000 143 16.2658 0.00000 144 16.2705 0.00000 145 17.9554 0.00000 146 18.0870 0.00000 147 18.4173 0.00000 148 18.4634 0.00000 149 18.5650 0.00000 150 18.7934 0.00000 151 19.1202 0.00000 152 19.5902 0.00000 153 19.6230 0.00000 154 19.7268 0.00000 155 19.7564 0.00000 156 19.7933 0.00000 157 19.8121 0.00000 158 20.0007 0.00000 159 20.2253 0.00000 160 20.3782 0.00000 161 20.6613 0.00000 162 21.0568 0.00000 163 21.1454 0.00000 164 21.6472 0.00000 165 21.9328 0.00000 166 21.9453 0.00000 167 21.9953 0.00000 168 22.0667 0.00000 169 22.5753 0.00000 170 22.6049 0.00000 171 22.6400 0.00000 172 22.6727 0.00000 173 23.3870 0.00000 174 23.5464 0.00000 175 23.6375 0.00000 176 23.8114 0.00000 177 23.9367 0.00000 178 24.1130 0.00000 179 24.2977 0.00000 180 24.7109 0.00000 181 24.7440 0.00000 182 24.7861 0.00000 183 24.8077 0.00000 184 24.9625 0.00000 185 25.4818 0.00000 186 25.5507 0.00000 187 25.6709 0.00000 188 26.2116 0.00000 189 26.4806 0.00000 190 26.5285 0.00000 191 26.5969 0.00000 192 26.6283 0.00000 193 26.8938 0.00000 194 27.2053 0.00000 195 27.2812 0.00000 196 27.4699 0.00000 197 27.5133 0.00000 198 27.7216 0.00000 199 27.9978 0.00000 200 28.1488 0.00000 201 28.2734 0.00000 202 28.2932 0.00000 203 28.4439 0.00000 204 28.4548 0.00000 205 28.4885 0.00000 206 28.7105 0.00000 207 28.9862 0.00000 208 29.1496 0.00000 209 29.1534 0.00000 210 29.2183 0.00000 211 29.4249 0.00000 212 29.5398 0.00000 213 29.5498 0.00000 214 29.7153 0.00000 215 29.9805 0.00000 216 30.1227 0.00000 217 30.1310 0.00000 218 30.2375 0.00000 219 30.5870 0.00000 220 30.5942 0.00000 221 30.7885 0.00000 222 30.9814 0.00000 223 31.0482 0.00000 224 31.1875 0.00000 225 31.5661 0.00000 226 31.7792 0.00000 227 31.8325 0.00000 228 32.4968 0.00000 229 32.6036 0.00000 230 32.6347 0.00000 231 32.7551 0.00000 232 32.8672 0.00000 233 33.1528 0.00000 234 33.1987 0.00000 235 33.3098 0.00000 236 33.6046 0.00000 237 33.7091 0.00000 238 33.8191 0.00000 239 33.9153 0.00000 240 34.0122 0.00000 241 34.2792 0.00000 242 34.3285 0.00000 243 34.3842 0.00000 244 34.6679 0.00000 245 34.6841 0.00000 246 34.7864 0.00000 247 34.8231 0.00000 248 35.4366 0.00000 249 35.5104 0.00000 250 35.8093 0.00000 251 35.9015 0.00000 252 35.9081 0.00000 253 36.2595 0.00000 254 36.3622 0.00000 255 36.4348 0.00000 256 36.5381 0.00000 257 36.9278 0.00000 258 37.0326 0.00000 259 37.0563 0.00000 260 37.1946 0.00000 261 37.3612 0.00000 262 37.5468 0.00000 263 37.9868 0.00000 264 38.0291 0.00000 265 38.1031 0.00000 266 38.2618 0.00000 267 38.3391 0.00000 268 38.4130 0.00000 269 38.5081 0.00000 270 38.9360 0.00000 271 39.2902 0.00000 272 39.2982 0.00000 273 39.5629 0.00000 274 39.5720 0.00000 275 39.6119 0.00000 276 39.6309 0.00000 277 39.7641 0.00000 278 40.0591 0.00000 279 40.1823 0.00000 280 40.2470 0.00000 281 40.2884 0.00000 282 40.3897 0.00000 283 40.8037 0.00000 284 40.8627 0.00000 285 40.9229 0.00000 286 41.0369 0.00000 287 41.2850 0.00000 288 41.4733 0.00000 289 41.6591 0.00000 290 41.8635 0.00000 291 41.9647 0.00000 292 42.0602 0.00000 293 42.1943 0.00000 294 42.2740 0.00000 295 42.5940 0.00000 296 42.6105 0.00000 297 42.7551 0.00000 298 42.8188 0.00000 299 42.9040 0.00000 300 43.0459 0.00000 301 43.3575 0.00000 302 43.3630 0.00000 303 43.3903 0.00000 304 43.6860 0.00000 305 43.7957 0.00000 306 43.8901 0.00000 307 44.0038 0.00000 308 44.1825 0.00000 309 44.3016 0.00000 310 44.7065 0.00000 311 44.8692 0.00000 312 44.9195 0.00000 313 44.9952 0.00000 314 45.0902 0.00000 315 45.0998 0.00000 316 45.1253 0.00000 317 45.2277 0.00000 318 45.3132 0.00000 319 45.8112 0.00000 320 45.8558 0.00000 321 45.9267 0.00000 322 45.9452 0.00000 323 46.1082 0.00000 324 46.4141 0.00000 325 46.6485 0.00000 326 46.7902 0.00000 327 46.9487 0.00000 328 46.9902 0.00000 329 47.1797 0.00000 330 47.2458 0.00000 331 47.2560 0.00000 332 47.4447 0.00000 333 47.6181 0.00000 334 47.7885 0.00000 335 47.9106 0.00000 336 48.0397 0.00000 337 48.1429 0.00000 338 48.2144 0.00000 339 48.4098 0.00000 340 48.5279 0.00000 341 48.7815 0.00000 342 48.9026 0.00000 343 49.0761 0.00000 344 49.0884 0.00000 345 49.2393 0.00000 346 49.2623 0.00000 347 49.3052 0.00000 348 49.4988 0.00000 349 49.5511 0.00000 350 49.6248 0.00000 351 49.7940 0.00000 352 49.8517 0.00000 353 49.9148 0.00000 354 50.0616 0.00000 355 50.1092 0.00000 356 50.2882 0.00000 357 50.3249 0.00000 358 50.5506 0.00000 359 50.6963 0.00000 360 50.7432 0.00000 361 50.7642 0.00000 362 50.9111 0.00000 363 50.9218 0.00000 364 51.2194 0.00000 365 51.3680 0.00000 366 51.3904 0.00000 367 51.8327 0.00000 368 51.8481 0.00000 369 51.8936 0.00000 370 51.9710 0.00000 371 51.9904 0.00000 372 52.1612 0.00000 373 52.4971 0.00000 374 52.7092 0.00000 375 52.7105 0.00000 376 52.8188 0.00000 377 52.8943 0.00000 378 53.0109 0.00000 379 53.1376 0.00000 380 53.2813 0.00000 381 53.3580 0.00000 382 53.3654 0.00000 383 53.6427 0.00000 384 53.6875 0.00000 385 53.7460 0.00000 386 53.7775 0.00000 387 53.8924 0.00000 388 54.0940 0.00000 389 54.0975 0.00000 390 54.1525 0.00000 391 54.4044 0.00000 392 54.5025 0.00000 393 54.7679 0.00000 394 54.8839 0.00000 395 54.9726 0.00000 396 55.0884 0.00000 397 55.1498 0.00000 398 55.1551 0.00000 399 55.2474 0.00000 400 55.4191 0.00000 401 55.4852 0.00000 402 55.5230 0.00000 403 55.5814 0.00000 404 55.6624 0.00000 405 56.1471 0.00000 406 56.1755 0.00000 407 56.3324 0.00000 408 56.5356 0.00000 409 56.5597 0.00000 410 56.6127 0.00000 411 56.6373 0.00000 412 56.7133 0.00000 413 57.0212 0.00000 414 57.0884 0.00000 415 57.1318 0.00000 416 57.2300 0.00000 417 57.2706 0.00000 418 57.5150 0.00000 419 57.5473 0.00000 420 57.7474 0.00000 421 57.7887 0.00000 422 57.9879 0.00000 423 58.0213 0.00000 424 58.1476 0.00000 425 58.2217 0.00000 426 58.4162 0.00000 427 58.4791 0.00000 428 58.6651 0.00000 429 58.7048 0.00000 430 58.8842 0.00000 431 58.9466 0.00000 432 59.2067 0.00000 433 59.4324 0.00000 434 59.5234 0.00000 435 59.5912 0.00000 436 59.6807 0.00000 437 59.7183 0.00000 438 59.7905 0.00000 439 59.8421 0.00000 440 60.2899 0.00000 441 60.3600 0.00000 442 60.4143 0.00000 443 60.5155 0.00000 444 60.8821 0.00000 445 61.0357 0.00000 446 61.2192 0.00000 447 61.2888 0.00000 448 61.3252 0.00000 449 61.4095 0.00000 450 61.5321 0.00000 451 61.7341 0.00000 452 61.8144 0.00000 453 61.9095 0.00000 454 62.0656 0.00000 455 62.2528 0.00000 456 62.3329 0.00000 457 62.5255 0.00000 458 62.7108 0.00000 459 62.8392 0.00000 460 62.9767 0.00000 461 63.0849 0.00000 462 63.3320 0.00000 463 63.4603 0.00000 464 63.4971 0.00000 465 63.7301 0.00000 466 63.9326 0.00000 467 64.1260 0.00000 468 64.2741 0.00000 469 64.4319 0.00000 470 64.5909 0.00000 471 64.8245 0.00000 472 65.0116 0.00000 473 65.0914 0.00000 474 65.3421 0.00000 475 65.5179 0.00000 476 65.8125 0.00000 477 66.0321 0.00000 478 66.1954 0.00000 479 66.7051 0.00000 480 67.4028 0.00000 k-point 3 : 0.4000 0.0000 0.0000 band No. band energies occupation 1 -59.2407 1.00000 2 -59.2406 1.00000 3 -59.2403 1.00000 4 -59.2403 1.00000 5 -33.1985 1.00000 6 -33.1982 1.00000 7 -33.1979 1.00000 8 -33.1968 1.00000 9 -33.1962 1.00000 10 -33.1946 1.00000 11 -33.1938 1.00000 12 -33.1930 1.00000 13 -33.1720 1.00000 14 -33.1700 1.00000 15 -33.1657 1.00000 16 -33.1637 1.00000 17 -16.8650 1.00000 18 -16.8635 1.00000 19 -16.8370 1.00000 20 -16.8275 1.00000 21 -16.8261 1.00000 22 -16.8222 1.00000 23 -16.8200 1.00000 24 -16.8060 1.00000 25 -16.7863 1.00000 26 -16.7782 1.00000 27 -16.7744 1.00000 28 -16.7725 1.00000 29 -16.7656 1.00000 30 -16.7603 1.00000 31 -16.7528 1.00000 32 -16.7486 1.00000 33 -16.7462 1.00000 34 -16.7406 1.00000 35 -16.7328 1.00000 36 -16.7300 1.00000 37 -12.8189 1.00000 38 -12.4506 1.00000 39 -12.3890 1.00000 40 -12.3632 1.00000 41 -12.1417 1.00000 42 -12.0271 1.00000 43 -11.7550 1.00000 44 -11.6732 1.00000 45 -11.6082 1.00000 46 -11.5785 1.00000 47 -11.5008 1.00000 48 -11.4009 1.00000 49 -11.3871 1.00000 50 -11.3786 1.00000 51 -11.3398 1.00000 52 -11.3344 1.00000 53 -4.5662 1.00000 54 -4.3765 1.00000 55 -4.0388 1.00000 56 -3.8906 1.00000 57 -0.1098 1.00000 58 -0.0793 1.00000 59 -0.0478 1.00000 60 0.3124 1.00000 61 0.4483 1.00000 62 0.4541 1.00000 63 0.6576 1.00000 64 0.7291 1.00000 65 0.8207 1.00000 66 0.8479 1.00000 67 1.1904 1.00000 68 1.3115 1.00000 69 1.3268 1.00000 70 1.4150 1.00000 71 1.4204 1.00000 72 1.5968 1.00000 73 1.6995 1.00000 74 1.7280 1.00000 75 1.8615 1.00000 76 1.9504 1.00000 77 1.9813 1.00000 78 1.9838 1.00000 79 2.1564 1.00000 80 2.1795 1.00000 81 2.2037 1.00000 82 2.3205 1.00000 83 2.3501 1.00000 84 2.4363 1.00000 85 2.5920 1.00000 86 2.8268 1.00000 87 2.9863 1.00000 88 2.9904 1.00000 89 3.1452 1.00000 90 3.1727 1.00000 91 3.4339 1.00000 92 3.5067 1.00000 93 3.5249 1.00000 94 3.8095 1.00000 95 3.8660 1.00000 96 3.8795 1.00000 97 3.9512 1.00000 98 4.1270 1.00000 99 4.1693 1.00000 100 4.2544 1.00000 101 4.2766 1.00000 102 4.5230 1.00000 103 4.7920 1.00000 104 5.1025 1.00000 105 7.2935 0.00000 106 7.3518 0.00000 107 7.6503 0.00000 108 7.7615 0.00000 109 7.9573 0.00000 110 7.9703 0.00000 111 8.0842 0.00000 112 8.1607 0.00000 113 8.7103 0.00000 114 8.8605 0.00000 115 9.0222 0.00000 116 9.0391 0.00000 117 9.2255 0.00000 118 9.3728 0.00000 119 9.4128 0.00000 120 9.5132 0.00000 121 9.5155 0.00000 122 9.7222 0.00000 123 9.7308 0.00000 124 9.8602 0.00000 125 10.4158 0.00000 126 10.4708 0.00000 127 10.8636 0.00000 128 10.9557 0.00000 129 11.1076 0.00000 130 11.4638 0.00000 131 11.8206 0.00000 132 11.8348 0.00000 133 12.3233 0.00000 134 12.4591 0.00000 135 12.4868 0.00000 136 12.6506 0.00000 137 15.2062 0.00000 138 15.4502 0.00000 139 15.4934 0.00000 140 15.6277 0.00000 141 16.1852 0.00000 142 16.3828 0.00000 143 17.1403 0.00000 144 17.2792 0.00000 145 17.6459 0.00000 146 17.8337 0.00000 147 17.9661 0.00000 148 18.2402 0.00000 149 18.3082 0.00000 150 18.4636 0.00000 151 18.8191 0.00000 152 19.1712 0.00000 153 19.2907 0.00000 154 19.3060 0.00000 155 19.4870 0.00000 156 19.8144 0.00000 157 20.1398 0.00000 158 20.1777 0.00000 159 20.2813 0.00000 160 20.2884 0.00000 161 20.3986 0.00000 162 20.4462 0.00000 163 20.5795 0.00000 164 20.6912 0.00000 165 21.1077 0.00000 166 21.1949 0.00000 167 22.0648 0.00000 168 22.1767 0.00000 169 22.4784 0.00000 170 22.6228 0.00000 171 22.7963 0.00000 172 22.9935 0.00000 173 23.0620 0.00000 174 23.3590 0.00000 175 23.4376 0.00000 176 23.5179 0.00000 177 23.9972 0.00000 178 24.4822 0.00000 179 24.5999 0.00000 180 24.9065 0.00000 181 24.9165 0.00000 182 25.0167 0.00000 183 25.1776 0.00000 184 25.2419 0.00000 185 25.4023 0.00000 186 25.6386 0.00000 187 26.0595 0.00000 188 26.1830 0.00000 189 26.1936 0.00000 190 26.5201 0.00000 191 26.7859 0.00000 192 26.9131 0.00000 193 26.9629 0.00000 194 27.2830 0.00000 195 27.4509 0.00000 196 27.5936 0.00000 197 27.6125 0.00000 198 27.8153 0.00000 199 27.9916 0.00000 200 28.0829 0.00000 201 28.1763 0.00000 202 28.2163 0.00000 203 28.4316 0.00000 204 28.4395 0.00000 205 28.5278 0.00000 206 28.5499 0.00000 207 28.8929 0.00000 208 29.0021 0.00000 209 29.0912 0.00000 210 29.4529 0.00000 211 29.4952 0.00000 212 29.5340 0.00000 213 29.5951 0.00000 214 29.8804 0.00000 215 29.9296 0.00000 216 30.0923 0.00000 217 30.1246 0.00000 218 30.3554 0.00000 219 30.3931 0.00000 220 30.4194 0.00000 221 30.7732 0.00000 222 30.8205 0.00000 223 31.0639 0.00000 224 31.4907 0.00000 225 31.5006 0.00000 226 31.7780 0.00000 227 31.9926 0.00000 228 32.3640 0.00000 229 32.4424 0.00000 230 32.4659 0.00000 231 32.5680 0.00000 232 32.8393 0.00000 233 33.4615 0.00000 234 33.6449 0.00000 235 33.7640 0.00000 236 33.9253 0.00000 237 33.9982 0.00000 238 34.0851 0.00000 239 34.1765 0.00000 240 34.3871 0.00000 241 34.4379 0.00000 242 34.4881 0.00000 243 34.8167 0.00000 244 34.8722 0.00000 245 34.9475 0.00000 246 35.0226 0.00000 247 35.1190 0.00000 248 35.6604 0.00000 249 35.8643 0.00000 250 35.9896 0.00000 251 36.1398 0.00000 252 36.2397 0.00000 253 36.5665 0.00000 254 36.7163 0.00000 255 36.7748 0.00000 256 36.8698 0.00000 257 36.9991 0.00000 258 37.0061 0.00000 259 37.2751 0.00000 260 37.6545 0.00000 261 37.8842 0.00000 262 37.8994 0.00000 263 38.0415 0.00000 264 38.1305 0.00000 265 38.1594 0.00000 266 38.3336 0.00000 267 38.3408 0.00000 268 38.5967 0.00000 269 38.6927 0.00000 270 39.1609 0.00000 271 39.2150 0.00000 272 39.3014 0.00000 273 39.3629 0.00000 274 39.4587 0.00000 275 39.5735 0.00000 276 39.6682 0.00000 277 39.7665 0.00000 278 39.8910 0.00000 279 40.1033 0.00000 280 40.2966 0.00000 281 40.4459 0.00000 282 40.5080 0.00000 283 40.5776 0.00000 284 40.6451 0.00000 285 40.6839 0.00000 286 40.9294 0.00000 287 41.2056 0.00000 288 41.4023 0.00000 289 41.4809 0.00000 290 41.8112 0.00000 291 41.8225 0.00000 292 41.8854 0.00000 293 42.1345 0.00000 294 42.1482 0.00000 295 42.1560 0.00000 296 42.3997 0.00000 297 42.4446 0.00000 298 42.6233 0.00000 299 42.6250 0.00000 300 42.8683 0.00000 301 43.0837 0.00000 302 43.1120 0.00000 303 43.1492 0.00000 304 43.4225 0.00000 305 43.5905 0.00000 306 43.7280 0.00000 307 43.8879 0.00000 308 44.2909 0.00000 309 44.3836 0.00000 310 44.3891 0.00000 311 44.5010 0.00000 312 44.6405 0.00000 313 44.7328 0.00000 314 44.9500 0.00000 315 45.1744 0.00000 316 45.2322 0.00000 317 45.3131 0.00000 318 45.4474 0.00000 319 45.4948 0.00000 320 45.7969 0.00000 321 45.8996 0.00000 322 45.9313 0.00000 323 46.0333 0.00000 324 46.0983 0.00000 325 46.4107 0.00000 326 46.5017 0.00000 327 46.7516 0.00000 328 47.0327 0.00000 329 47.0508 0.00000 330 47.1245 0.00000 331 47.1597 0.00000 332 47.3023 0.00000 333 47.3350 0.00000 334 47.4805 0.00000 335 47.5479 0.00000 336 47.5771 0.00000 337 47.7161 0.00000 338 47.7302 0.00000 339 47.9207 0.00000 340 48.2749 0.00000 341 48.3274 0.00000 342 48.3380 0.00000 343 48.3382 0.00000 344 48.5871 0.00000 345 48.7839 0.00000 346 48.9808 0.00000 347 49.0474 0.00000 348 49.3189 0.00000 349 49.3812 0.00000 350 49.4619 0.00000 351 49.4970 0.00000 352 49.5858 0.00000 353 49.6958 0.00000 354 49.8254 0.00000 355 49.8591 0.00000 356 49.9485 0.00000 357 49.9946 0.00000 358 50.1885 0.00000 359 50.1972 0.00000 360 50.5042 0.00000 361 50.6267 0.00000 362 50.9351 0.00000 363 51.1060 0.00000 364 51.1277 0.00000 365 51.2864 0.00000 366 51.3029 0.00000 367 51.4621 0.00000 368 51.8029 0.00000 369 51.8657 0.00000 370 51.9234 0.00000 371 52.0717 0.00000 372 52.0905 0.00000 373 52.3054 0.00000 374 52.3813 0.00000 375 52.3897 0.00000 376 52.5121 0.00000 377 52.5813 0.00000 378 52.7961 0.00000 379 52.9155 0.00000 380 53.0773 0.00000 381 53.1123 0.00000 382 53.2151 0.00000 383 53.4139 0.00000 384 53.4389 0.00000 385 53.4892 0.00000 386 53.6826 0.00000 387 53.8609 0.00000 388 54.1583 0.00000 389 54.2012 0.00000 390 54.2417 0.00000 391 54.4671 0.00000 392 54.7875 0.00000 393 54.7966 0.00000 394 54.8426 0.00000 395 54.8821 0.00000 396 55.2412 0.00000 397 55.3038 0.00000 398 55.4735 0.00000 399 55.5366 0.00000 400 55.6838 0.00000 401 55.7115 0.00000 402 55.8422 0.00000 403 55.8619 0.00000 404 56.0158 0.00000 405 56.1306 0.00000 406 56.2957 0.00000 407 56.3308 0.00000 408 56.5360 0.00000 409 56.6542 0.00000 410 56.8172 0.00000 411 56.9100 0.00000 412 56.9936 0.00000 413 57.0905 0.00000 414 57.2104 0.00000 415 57.3313 0.00000 416 57.4409 0.00000 417 57.4928 0.00000 418 57.5685 0.00000 419 57.7571 0.00000 420 57.8628 0.00000 421 58.1586 0.00000 422 58.1911 0.00000 423 58.5772 0.00000 424 58.7643 0.00000 425 58.8158 0.00000 426 58.9179 0.00000 427 59.1551 0.00000 428 59.3425 0.00000 429 59.4711 0.00000 430 59.5504 0.00000 431 59.6768 0.00000 432 59.7832 0.00000 433 59.8444 0.00000 434 59.8703 0.00000 435 59.9406 0.00000 436 60.0309 0.00000 437 60.1833 0.00000 438 60.3744 0.00000 439 60.6200 0.00000 440 60.6881 0.00000 441 60.7964 0.00000 442 60.9228 0.00000 443 61.0753 0.00000 444 61.1855 0.00000 445 61.3388 0.00000 446 61.4744 0.00000 447 61.5592 0.00000 448 61.6282 0.00000 449 61.7201 0.00000 450 62.0034 0.00000 451 62.0897 0.00000 452 62.1601 0.00000 453 62.2587 0.00000 454 62.5621 0.00000 455 62.6225 0.00000 456 62.7285 0.00000 457 62.7750 0.00000 458 62.9121 0.00000 459 63.0860 0.00000 460 63.1082 0.00000 461 63.2075 0.00000 462 63.3742 0.00000 463 63.5486 0.00000 464 63.7667 0.00000 465 64.0133 0.00000 466 64.2955 0.00000 467 64.3202 0.00000 468 64.6508 0.00000 469 64.7158 0.00000 470 64.9405 0.00000 471 65.1110 0.00000 472 65.3134 0.00000 473 65.6853 0.00000 474 65.7704 0.00000 475 66.0441 0.00000 476 66.3544 0.00000 477 66.4633 0.00000 478 67.2064 0.00000 479 67.1360 0.00000 480 67.9749 0.00000 k-point 4 : 0.2000 0.2000 0.0000 band No. band energies occupation 1 -59.2408 1.00000 2 -59.2405 1.00000 3 -59.2405 1.00000 4 -59.2401 1.00000 5 -33.1987 1.00000 6 -33.1987 1.00000 7 -33.1971 1.00000 8 -33.1969 1.00000 9 -33.1952 1.00000 10 -33.1948 1.00000 11 -33.1933 1.00000 12 -33.1933 1.00000 13 -33.1730 1.00000 14 -33.1681 1.00000 15 -33.1681 1.00000 16 -33.1628 1.00000 17 -16.8662 1.00000 18 -16.8589 1.00000 19 -16.8515 1.00000 20 -16.8353 1.00000 21 -16.8291 1.00000 22 -16.8167 1.00000 23 -16.8079 1.00000 24 -16.8013 1.00000 25 -16.7840 1.00000 26 -16.7768 1.00000 27 -16.7767 1.00000 28 -16.7709 1.00000 29 -16.7693 1.00000 30 -16.7669 1.00000 31 -16.7666 1.00000 32 -16.7443 1.00000 33 -16.7378 1.00000 34 -16.7371 1.00000 35 -16.7330 1.00000 36 -16.7295 1.00000 37 -13.0235 1.00000 38 -12.5887 1.00000 39 -12.5623 1.00000 40 -11.9913 1.00000 41 -11.9399 1.00000 42 -11.8986 1.00000 43 -11.7390 1.00000 44 -11.7248 1.00000 45 -11.6418 1.00000 46 -11.5842 1.00000 47 -11.4694 1.00000 48 -11.4538 1.00000 49 -11.4510 1.00000 50 -11.3718 1.00000 51 -11.3433 1.00000 52 -11.3018 1.00000 53 -4.6622 1.00000 54 -4.2089 1.00000 55 -4.1836 1.00000 56 -3.8143 1.00000 57 -0.2045 1.00000 58 -0.1624 1.00000 59 0.2445 1.00000 60 0.3040 1.00000 61 0.3291 1.00000 62 0.4349 1.00000 63 0.5021 1.00000 64 0.6026 1.00000 65 0.8412 1.00000 66 0.9671 1.00000 67 1.0198 1.00000 68 1.2294 1.00000 69 1.3998 1.00000 70 1.4567 1.00000 71 1.5851 1.00000 72 1.7062 1.00000 73 1.7062 1.00000 74 1.7426 1.00000 75 1.8174 1.00000 76 1.9486 1.00000 77 2.0194 1.00000 78 2.0241 1.00000 79 2.0465 1.00000 80 2.1315 1.00000 81 2.1389 1.00000 82 2.2032 1.00000 83 2.3668 1.00000 84 2.6291 1.00000 85 2.6502 1.00000 86 2.7508 1.00000 87 2.7948 1.00000 88 2.8737 1.00000 89 3.1170 1.00000 90 3.4001 1.00000 91 3.4951 1.00000 92 3.6478 1.00000 93 3.6573 1.00000 94 3.7305 1.00000 95 3.7517 1.00000 96 3.7930 1.00000 97 4.0546 1.00000 98 4.1647 1.00000 99 4.2417 1.00000 100 4.2503 1.00000 101 4.3902 1.00000 102 4.4542 1.00000 103 4.5533 1.00000 104 4.8176 1.00000 105 7.5484 0.00000 106 7.6051 0.00000 107 7.8307 0.00000 108 7.8913 0.00000 109 7.9345 0.00000 110 8.0902 0.00000 111 8.0932 0.00000 112 8.1138 0.00000 113 8.5884 0.00000 114 8.8808 0.00000 115 8.9805 0.00000 116 9.0737 0.00000 117 9.2070 0.00000 118 9.2370 0.00000 119 9.4315 0.00000 120 9.6132 0.00000 121 9.6614 0.00000 122 9.7358 0.00000 123 9.7673 0.00000 124 9.9002 0.00000 125 10.2228 0.00000 126 10.4151 0.00000 127 10.8229 0.00000 128 10.8866 0.00000 129 11.3567 0.00000 130 11.4745 0.00000 131 11.7081 0.00000 132 11.8698 0.00000 133 12.1806 0.00000 134 12.2329 0.00000 135 12.4158 0.00000 136 12.7199 0.00000 137 14.6451 0.00000 138 15.5372 0.00000 139 15.6294 0.00000 140 15.7627 0.00000 141 16.0458 0.00000 142 16.2221 0.00000 143 16.2306 0.00000 144 16.4297 0.00000 145 17.8161 0.00000 146 17.9770 0.00000 147 17.9844 0.00000 148 18.3966 0.00000 149 18.7107 0.00000 150 18.7676 0.00000 151 19.0620 0.00000 152 19.2073 0.00000 153 19.3541 0.00000 154 19.5478 0.00000 155 19.5531 0.00000 156 19.6263 0.00000 157 20.1046 0.00000 158 20.2997 0.00000 159 20.3247 0.00000 160 20.4486 0.00000 161 20.7389 0.00000 162 21.1692 0.00000 163 21.2199 0.00000 164 21.4194 0.00000 165 21.5252 0.00000 166 21.8292 0.00000 167 21.8875 0.00000 168 22.0095 0.00000 169 22.3450 0.00000 170 22.4320 0.00000 171 22.4472 0.00000 172 22.9417 0.00000 173 23.1567 0.00000 174 23.2344 0.00000 175 23.2934 0.00000 176 23.5344 0.00000 177 23.5817 0.00000 178 23.8646 0.00000 179 24.3299 0.00000 180 24.4900 0.00000 181 24.6324 0.00000 182 24.8712 0.00000 183 24.9237 0.00000 184 25.3382 0.00000 185 25.7242 0.00000 186 25.8183 0.00000 187 25.8558 0.00000 188 26.2014 0.00000 189 26.4930 0.00000 190 26.6828 0.00000 191 26.9550 0.00000 192 26.9944 0.00000 193 27.0492 0.00000 194 27.1966 0.00000 195 27.3845 0.00000 196 27.5483 0.00000 197 27.6422 0.00000 198 27.6834 0.00000 199 27.8201 0.00000 200 27.9838 0.00000 201 28.0181 0.00000 202 28.0427 0.00000 203 28.3224 0.00000 204 28.6006 0.00000 205 28.7390 0.00000 206 28.7883 0.00000 207 28.9067 0.00000 208 29.1130 0.00000 209 29.1388 0.00000 210 29.3043 0.00000 211 29.5216 0.00000 212 29.6206 0.00000 213 29.6306 0.00000 214 29.6907 0.00000 215 29.9053 0.00000 216 30.0436 0.00000 217 30.3946 0.00000 218 30.5145 0.00000 219 30.5581 0.00000 220 30.6429 0.00000 221 30.6489 0.00000 222 30.8024 0.00000 223 31.1938 0.00000 224 31.4729 0.00000 225 31.6318 0.00000 226 31.8432 0.00000 227 31.8823 0.00000 228 31.9759 0.00000 229 32.2118 0.00000 230 32.5919 0.00000 231 32.8864 0.00000 232 32.9701 0.00000 233 33.2092 0.00000 234 33.3184 0.00000 235 33.4688 0.00000 236 33.6179 0.00000 237 33.6731 0.00000 238 33.7683 0.00000 239 34.0642 0.00000 240 34.0808 0.00000 241 34.5731 0.00000 242 34.6907 0.00000 243 34.7586 0.00000 244 34.7893 0.00000 245 35.0393 0.00000 246 35.3309 0.00000 247 35.3539 0.00000 248 35.4612 0.00000 249 35.6057 0.00000 250 35.8077 0.00000 251 35.8913 0.00000 252 36.0467 0.00000 253 36.0777 0.00000 254 36.0912 0.00000 255 36.5650 0.00000 256 36.5664 0.00000 257 36.7023 0.00000 258 37.0077 0.00000 259 37.0317 0.00000 260 37.2394 0.00000 261 37.5640 0.00000 262 37.7772 0.00000 263 37.9789 0.00000 264 38.2277 0.00000 265 38.2285 0.00000 266 38.2740 0.00000 267 38.3914 0.00000 268 38.4711 0.00000 269 38.8440 0.00000 270 38.9645 0.00000 271 39.1770 0.00000 272 39.1784 0.00000 273 39.2997 0.00000 274 39.3320 0.00000 275 39.5586 0.00000 276 39.7110 0.00000 277 39.8099 0.00000 278 40.1637 0.00000 279 40.3038 0.00000 280 40.5049 0.00000 281 40.5407 0.00000 282 40.7394 0.00000 283 40.8065 0.00000 284 40.8933 0.00000 285 41.1062 0.00000 286 41.1845 0.00000 287 41.3833 0.00000 288 41.4576 0.00000 289 41.5790 0.00000 290 41.6664 0.00000 291 41.6951 0.00000 292 41.9513 0.00000 293 41.9987 0.00000 294 42.3836 0.00000 295 42.5304 0.00000 296 42.6438 0.00000 297 42.7589 0.00000 298 43.0376 0.00000 299 43.1130 0.00000 300 43.1512 0.00000 301 43.2339 0.00000 302 43.3257 0.00000 303 43.5671 0.00000 304 43.6355 0.00000 305 43.6779 0.00000 306 43.6876 0.00000 307 44.2511 0.00000 308 44.4222 0.00000 309 44.4243 0.00000 310 44.4315 0.00000 311 44.5499 0.00000 312 44.5809 0.00000 313 44.8728 0.00000 314 45.0031 0.00000 315 45.2163 0.00000 316 45.3477 0.00000 317 45.3785 0.00000 318 45.5628 0.00000 319 45.5708 0.00000 320 45.6467 0.00000 321 45.8847 0.00000 322 45.9013 0.00000 323 45.9673 0.00000 324 46.1277 0.00000 325 46.1779 0.00000 326 46.1953 0.00000 327 46.2664 0.00000 328 46.5204 0.00000 329 47.0322 0.00000 330 47.0768 0.00000 331 47.1226 0.00000 332 47.1764 0.00000 333 47.5850 0.00000 334 47.5888 0.00000 335 47.6401 0.00000 336 47.6574 0.00000 337 47.8606 0.00000 338 47.9533 0.00000 339 47.9786 0.00000 340 48.3785 0.00000 341 48.4342 0.00000 342 48.6276 0.00000 343 48.7156 0.00000 344 48.7747 0.00000 345 48.9390 0.00000 346 49.0781 0.00000 347 49.1101 0.00000 348 49.2422 0.00000 349 49.3448 0.00000 350 49.4528 0.00000 351 49.5321 0.00000 352 49.5636 0.00000 353 49.6424 0.00000 354 50.0275 0.00000 355 50.0975 0.00000 356 50.1798 0.00000 357 50.3089 0.00000 358 50.5210 0.00000 359 50.6052 0.00000 360 50.7035 0.00000 361 50.7430 0.00000 362 50.8374 0.00000 363 50.8563 0.00000 364 51.3712 0.00000 365 51.5098 0.00000 366 51.7166 0.00000 367 51.7177 0.00000 368 51.9190 0.00000 369 51.9955 0.00000 370 52.0068 0.00000 371 52.2688 0.00000 372 52.3331 0.00000 373 52.4114 0.00000 374 52.5183 0.00000 375 52.5937 0.00000 376 52.6475 0.00000 377 52.8391 0.00000 378 52.9133 0.00000 379 52.9968 0.00000 380 53.0362 0.00000 381 53.2701 0.00000 382 53.4004 0.00000 383 53.4510 0.00000 384 53.4695 0.00000 385 53.9548 0.00000 386 53.9774 0.00000 387 53.9785 0.00000 388 54.0239 0.00000 389 54.0916 0.00000 390 54.1401 0.00000 391 54.2578 0.00000 392 54.3390 0.00000 393 54.4073 0.00000 394 54.8118 0.00000 395 54.8174 0.00000 396 55.0445 0.00000 397 55.0489 0.00000 398 55.3395 0.00000 399 55.5078 0.00000 400 55.5664 0.00000 401 55.6309 0.00000 402 55.6647 0.00000 403 55.7486 0.00000 404 55.9375 0.00000 405 55.9939 0.00000 406 56.0774 0.00000 407 56.2524 0.00000 408 56.3159 0.00000 409 56.3513 0.00000 410 56.5257 0.00000 411 56.6191 0.00000 412 56.6479 0.00000 413 56.9591 0.00000 414 57.0333 0.00000 415 57.1981 0.00000 416 57.2700 0.00000 417 57.2883 0.00000 418 57.5017 0.00000 419 57.7182 0.00000 420 57.7461 0.00000 421 57.8442 0.00000 422 58.0745 0.00000 423 58.2236 0.00000 424 58.3634 0.00000 425 58.6530 0.00000 426 58.6833 0.00000 427 58.8156 0.00000 428 58.8813 0.00000 429 59.0774 0.00000 430 59.2684 0.00000 431 59.3243 0.00000 432 59.4914 0.00000 433 59.5436 0.00000 434 59.6507 0.00000 435 59.7402 0.00000 436 59.8409 0.00000 437 60.0968 0.00000 438 60.1500 0.00000 439 60.2308 0.00000 440 60.3605 0.00000 441 60.4266 0.00000 442 60.5206 0.00000 443 60.6402 0.00000 444 60.8816 0.00000 445 60.9457 0.00000 446 61.0605 0.00000 447 61.4249 0.00000 448 61.6282 0.00000 449 61.7548 0.00000 450 61.8069 0.00000 451 61.9476 0.00000 452 62.0182 0.00000 453 62.1248 0.00000 454 62.2513 0.00000 455 62.2879 0.00000 456 62.4255 0.00000 457 62.5930 0.00000 458 62.9361 0.00000 459 63.0558 0.00000 460 63.0960 0.00000 461 63.3415 0.00000 462 63.4010 0.00000 463 63.5920 0.00000 464 63.6970 0.00000 465 63.9077 0.00000 466 64.0754 0.00000 467 64.1926 0.00000 468 64.2285 0.00000 469 64.4838 0.00000 470 64.7033 0.00000 471 64.8912 0.00000 472 64.9694 0.00000 473 65.4336 0.00000 474 65.6850 0.00000 475 66.1271 0.00000 476 66.1587 0.00000 477 66.4480 0.00000 478 66.5595 0.00000 479 66.9537 0.00000 480 67.3406 0.00000 k-point 5 : 0.4000 0.2000 0.0000 band No. band energies occupation 1 -59.2407 1.00000 2 -59.2407 1.00000 3 -59.2404 1.00000 4 -59.2403 1.00000 5 -33.1983 1.00000 6 -33.1980 1.00000 7 -33.1976 1.00000 8 -33.1966 1.00000 9 -33.1963 1.00000 10 -33.1948 1.00000 11 -33.1944 1.00000 12 -33.1939 1.00000 13 -33.1712 1.00000 14 -33.1694 1.00000 15 -33.1663 1.00000 16 -33.1642 1.00000 17 -16.8691 1.00000 18 -16.8606 1.00000 19 -16.8519 1.00000 20 -16.8308 1.00000 21 -16.8255 1.00000 22 -16.8137 1.00000 23 -16.8108 1.00000 24 -16.8026 1.00000 25 -16.7895 1.00000 26 -16.7777 1.00000 27 -16.7749 1.00000 28 -16.7708 1.00000 29 -16.7665 1.00000 30 -16.7580 1.00000 31 -16.7563 1.00000 32 -16.7555 1.00000 33 -16.7451 1.00000 34 -16.7413 1.00000 35 -16.7348 1.00000 36 -16.7302 1.00000 37 -12.7258 1.00000 38 -12.3557 1.00000 39 -12.3435 1.00000 40 -12.2604 1.00000 41 -12.0732 1.00000 42 -11.9374 1.00000 43 -11.8124 1.00000 44 -11.7783 1.00000 45 -11.6819 1.00000 46 -11.5737 1.00000 47 -11.5165 1.00000 48 -11.5105 1.00000 49 -11.4873 1.00000 50 -11.4204 1.00000 51 -11.3684 1.00000 52 -11.3611 1.00000 53 -4.5066 1.00000 54 -4.3046 1.00000 55 -4.0773 1.00000 56 -3.9124 1.00000 57 -0.2090 1.00000 58 0.0172 1.00000 59 0.0888 1.00000 60 0.1808 1.00000 61 0.1825 1.00000 62 0.2450 1.00000 63 0.5386 1.00000 64 0.5708 1.00000 65 0.9560 1.00000 66 1.1446 1.00000 67 1.2774 1.00000 68 1.4262 1.00000 69 1.4724 1.00000 70 1.5408 1.00000 71 1.5611 1.00000 72 1.5856 1.00000 73 1.6780 1.00000 74 1.7148 1.00000 75 1.7649 1.00000 76 1.8164 1.00000 77 1.8565 1.00000 78 1.9167 1.00000 79 2.0539 1.00000 80 2.1516 1.00000 81 2.2273 1.00000 82 2.3705 1.00000 83 2.5675 1.00000 84 2.5750 1.00000 85 2.6383 1.00000 86 2.6885 1.00000 87 2.7609 1.00000 88 3.0317 1.00000 89 3.0637 1.00000 90 3.3447 1.00000 91 3.4379 1.00000 92 3.5424 1.00000 93 3.7278 1.00000 94 3.7983 1.00000 95 3.8468 1.00000 96 3.8820 1.00000 97 4.0014 1.00000 98 4.0444 1.00000 99 4.0843 1.00000 100 4.0956 1.00000 101 4.4530 1.00000 102 4.5216 1.00000 103 4.8361 1.00000 104 5.1585 1.00000 105 7.3539 0.00000 106 7.5489 0.00000 107 7.6210 0.00000 108 7.7904 0.00000 109 7.8325 0.00000 110 8.1162 0.00000 111 8.1395 0.00000 112 8.1988 0.00000 113 8.4868 0.00000 114 8.7597 0.00000 115 8.8253 0.00000 116 9.0775 0.00000 117 9.1605 0.00000 118 9.3565 0.00000 119 9.4382 0.00000 120 9.4629 0.00000 121 9.5020 0.00000 122 9.6155 0.00000 123 9.7377 0.00000 124 9.7484 0.00000 125 10.2482 0.00000 126 10.7868 0.00000 127 10.9897 0.00000 128 11.0213 0.00000 129 11.2714 0.00000 130 11.4987 0.00000 131 11.5494 0.00000 132 11.8450 0.00000 133 12.3130 0.00000 134 12.4047 0.00000 135 12.4808 0.00000 136 12.6925 0.00000 137 15.2632 0.00000 138 15.7106 0.00000 139 15.8797 0.00000 140 15.8913 0.00000 141 16.2094 0.00000 142 16.5951 0.00000 143 16.6898 0.00000 144 16.8010 0.00000 145 17.4972 0.00000 146 17.9094 0.00000 147 17.9380 0.00000 148 18.1222 0.00000 149 18.4494 0.00000 150 18.8114 0.00000 151 18.8647 0.00000 152 18.9160 0.00000 153 19.2677 0.00000 154 19.3043 0.00000 155 19.6879 0.00000 156 19.7666 0.00000 157 20.0085 0.00000 158 20.0490 0.00000 159 20.1402 0.00000 160 20.3609 0.00000 161 20.6480 0.00000 162 20.7059 0.00000 163 20.9139 0.00000 164 20.9716 0.00000 165 21.3019 0.00000 166 21.3092 0.00000 167 21.4605 0.00000 168 21.7991 0.00000 169 21.9795 0.00000 170 22.1203 0.00000 171 22.3299 0.00000 172 22.4112 0.00000 173 23.2694 0.00000 174 23.2877 0.00000 175 23.3068 0.00000 176 23.4711 0.00000 177 23.6844 0.00000 178 24.1507 0.00000 179 24.1943 0.00000 180 24.2845 0.00000 181 24.8506 0.00000 182 24.8870 0.00000 183 25.6275 0.00000 184 25.7510 0.00000 185 25.8898 0.00000 186 26.1982 0.00000 187 26.2876 0.00000 188 26.3970 0.00000 189 26.4254 0.00000 190 26.6636 0.00000 191 26.7533 0.00000 192 26.8664 0.00000 193 26.9883 0.00000 194 27.2354 0.00000 195 27.2573 0.00000 196 27.6093 0.00000 197 27.7366 0.00000 198 27.7443 0.00000 199 27.7770 0.00000 200 27.8206 0.00000 201 27.9695 0.00000 202 28.0307 0.00000 203 28.2580 0.00000 204 28.2984 0.00000 205 28.6674 0.00000 206 28.8015 0.00000 207 28.9355 0.00000 208 28.9431 0.00000 209 29.1362 0.00000 210 29.1914 0.00000 211 29.4352 0.00000 212 29.6739 0.00000 213 29.7944 0.00000 214 29.9842 0.00000 215 30.1000 0.00000 216 30.3631 0.00000 217 30.4161 0.00000 218 30.5495 0.00000 219 30.7155 0.00000 220 30.8278 0.00000 221 30.8400 0.00000 222 30.9585 0.00000 223 31.2041 0.00000 224 31.7507 0.00000 225 31.8803 0.00000 226 31.9071 0.00000 227 31.9457 0.00000 228 31.9546 0.00000 229 32.2070 0.00000 230 32.2558 0.00000 231 32.8495 0.00000 232 32.8695 0.00000 233 32.9542 0.00000 234 33.0232 0.00000 235 33.1903 0.00000 236 33.6428 0.00000 237 33.6559 0.00000 238 33.7317 0.00000 239 34.0871 0.00000 240 34.2120 0.00000 241 34.7068 0.00000 242 34.8817 0.00000 243 34.9365 0.00000 244 35.1864 0.00000 245 35.3331 0.00000 246 35.3962 0.00000 247 35.8163 0.00000 248 35.8366 0.00000 249 36.1059 0.00000 250 36.1984 0.00000 251 36.7964 0.00000 252 36.8047 0.00000 253 36.8897 0.00000 254 37.0128 0.00000 255 37.0588 0.00000 256 37.1747 0.00000 257 37.2548 0.00000 258 37.2832 0.00000 259 37.3776 0.00000 260 37.4166 0.00000 261 37.5564 0.00000 262 37.6024 0.00000 263 37.6078 0.00000 264 37.6425 0.00000 265 38.2975 0.00000 266 38.4823 0.00000 267 38.5150 0.00000 268 38.6261 0.00000 269 38.7354 0.00000 270 39.0223 0.00000 271 39.0629 0.00000 272 39.1180 0.00000 273 39.2842 0.00000 274 39.2886 0.00000 275 39.3161 0.00000 276 39.4839 0.00000 277 39.8306 0.00000 278 39.9949 0.00000 279 40.0045 0.00000 280 40.3931 0.00000 281 40.3970 0.00000 282 40.4273 0.00000 283 40.8908 0.00000 284 40.9457 0.00000 285 41.1415 0.00000 286 41.1522 0.00000 287 41.3154 0.00000 288 41.5091 0.00000 289 41.5836 0.00000 290 41.5990 0.00000 291 41.6975 0.00000 292 41.9604 0.00000 293 42.0479 0.00000 294 42.3055 0.00000 295 42.3515 0.00000 296 42.4757 0.00000 297 42.5656 0.00000 298 42.8535 0.00000 299 42.9574 0.00000 300 43.0561 0.00000 301 43.2043 0.00000 302 43.2551 0.00000 303 43.2930 0.00000 304 43.3963 0.00000 305 43.5481 0.00000 306 43.6524 0.00000 307 43.7837 0.00000 308 43.9735 0.00000 309 44.2472 0.00000 310 44.2899 0.00000 311 44.5450 0.00000 312 44.5735 0.00000 313 44.6075 0.00000 314 44.8776 0.00000 315 44.9643 0.00000 316 45.2964 0.00000 317 45.3732 0.00000 318 45.4031 0.00000 319 45.4871 0.00000 320 45.6035 0.00000 321 45.6483 0.00000 322 45.8162 0.00000 323 45.8571 0.00000 324 45.9226 0.00000 325 46.1268 0.00000 326 46.1757 0.00000 327 46.3519 0.00000 328 46.4549 0.00000 329 46.7474 0.00000 330 46.8364 0.00000 331 46.9573 0.00000 332 47.0547 0.00000 333 47.3029 0.00000 334 47.4810 0.00000 335 47.5414 0.00000 336 47.7454 0.00000 337 47.8382 0.00000 338 47.8869 0.00000 339 47.8944 0.00000 340 47.9656 0.00000 341 48.0050 0.00000 342 48.5365 0.00000 343 48.5510 0.00000 344 48.5965 0.00000 345 48.8715 0.00000 346 49.0293 0.00000 347 49.1179 0.00000 348 49.1254 0.00000 349 49.1333 0.00000 350 49.1634 0.00000 351 49.4129 0.00000 352 49.4545 0.00000 353 49.4749 0.00000 354 49.5316 0.00000 355 49.6795 0.00000 356 49.7410 0.00000 357 49.9447 0.00000 358 50.1017 0.00000 359 50.1865 0.00000 360 50.3529 0.00000 361 50.4538 0.00000 362 50.5632 0.00000 363 50.6622 0.00000 364 51.1204 0.00000 365 51.1956 0.00000 366 51.3275 0.00000 367 51.4371 0.00000 368 51.4966 0.00000 369 51.5360 0.00000 370 51.7312 0.00000 371 51.9271 0.00000 372 51.9510 0.00000 373 51.9774 0.00000 374 52.2642 0.00000 375 52.4608 0.00000 376 52.5702 0.00000 377 52.5980 0.00000 378 52.6696 0.00000 379 52.8817 0.00000 380 53.1926 0.00000 381 53.3118 0.00000 382 53.3438 0.00000 383 53.3583 0.00000 384 53.5597 0.00000 385 53.7661 0.00000 386 53.9047 0.00000 387 53.9691 0.00000 388 54.0996 0.00000 389 54.2182 0.00000 390 54.3960 0.00000 391 54.5223 0.00000 392 54.5793 0.00000 393 54.7156 0.00000 394 54.9085 0.00000 395 54.9359 0.00000 396 54.9691 0.00000 397 55.0101 0.00000 398 55.2731 0.00000 399 55.3587 0.00000 400 55.3932 0.00000 401 55.5218 0.00000 402 55.6833 0.00000 403 55.8502 0.00000 404 55.9262 0.00000 405 55.9430 0.00000 406 55.9985 0.00000 407 56.0892 0.00000 408 56.2053 0.00000 409 56.3564 0.00000 410 56.4964 0.00000 411 56.6783 0.00000 412 56.7494 0.00000 413 57.0615 0.00000 414 57.1702 0.00000 415 57.3280 0.00000 416 57.3927 0.00000 417 57.5732 0.00000 418 57.6854 0.00000 419 57.8352 0.00000 420 57.8533 0.00000 421 58.2074 0.00000 422 58.2365 0.00000 423 58.2997 0.00000 424 58.3955 0.00000 425 58.6965 0.00000 426 58.8280 0.00000 427 59.1213 0.00000 428 59.2270 0.00000 429 59.4163 0.00000 430 59.4866 0.00000 431 59.5430 0.00000 432 59.6164 0.00000 433 59.7572 0.00000 434 59.9554 0.00000 435 60.1369 0.00000 436 60.1720 0.00000 437 60.2686 0.00000 438 60.4140 0.00000 439 60.6357 0.00000 440 60.7174 0.00000 441 60.8303 0.00000 442 60.8509 0.00000 443 60.9621 0.00000 444 61.0478 0.00000 445 61.1282 0.00000 446 61.3106 0.00000 447 61.4991 0.00000 448 61.7289 0.00000 449 61.8086 0.00000 450 61.9595 0.00000 451 62.0938 0.00000 452 62.1481 0.00000 453 62.3396 0.00000 454 62.4196 0.00000 455 62.5162 0.00000 456 62.6929 0.00000 457 62.8502 0.00000 458 63.0284 0.00000 459 63.1661 0.00000 460 63.4111 0.00000 461 63.6241 0.00000 462 63.6832 0.00000 463 63.8640 0.00000 464 63.9700 0.00000 465 64.1660 0.00000 466 64.2966 0.00000 467 64.5365 0.00000 468 64.6737 0.00000 469 64.8956 0.00000 470 64.9205 0.00000 471 65.1471 0.00000 472 65.3818 0.00000 473 65.5286 0.00000 474 65.6795 0.00000 475 66.0587 0.00000 476 66.1742 0.00000 477 66.6456 0.00000 478 67.2150 0.00000 479 67.3736 0.00000 480 68.0333 0.00000 k-point 6 : -0.4000 0.2000 0.0000 band No. band energies occupation 1 -59.2407 1.00000 2 -59.2407 1.00000 3 -59.2404 1.00000 4 -59.2403 1.00000 5 -33.1984 1.00000 6 -33.1980 1.00000 7 -33.1975 1.00000 8 -33.1965 1.00000 9 -33.1963 1.00000 10 -33.1949 1.00000 11 -33.1945 1.00000 12 -33.1939 1.00000 13 -33.1712 1.00000 14 -33.1694 1.00000 15 -33.1663 1.00000 16 -33.1642 1.00000 17 -16.8672 1.00000 18 -16.8662 1.00000 19 -16.8420 1.00000 20 -16.8366 1.00000 21 -16.8234 1.00000 22 -16.8187 1.00000 23 -16.8157 1.00000 24 -16.7949 1.00000 25 -16.7873 1.00000 26 -16.7784 1.00000 27 -16.7739 1.00000 28 -16.7733 1.00000 29 -16.7655 1.00000 30 -16.7560 1.00000 31 -16.7559 1.00000 32 -16.7556 1.00000 33 -16.7499 1.00000 34 -16.7438 1.00000 35 -16.7329 1.00000 36 -16.7288 1.00000 37 -12.7159 1.00000 38 -12.3906 1.00000 39 -12.2931 1.00000 40 -12.2889 1.00000 41 -12.0614 1.00000 42 -12.0161 1.00000 43 -11.7695 1.00000 44 -11.7022 1.00000 45 -11.6341 1.00000 46 -11.6176 1.00000 47 -11.6046 1.00000 48 -11.4812 1.00000 49 -11.4716 1.00000 50 -11.4039 1.00000 51 -11.3823 1.00000 52 -11.3734 1.00000 53 -4.4981 1.00000 54 -4.3292 1.00000 55 -4.0553 1.00000 56 -3.9191 1.00000 57 -0.1113 1.00000 58 -0.0896 1.00000 59 0.0263 1.00000 60 0.2311 1.00000 61 0.2658 1.00000 62 0.2854 1.00000 63 0.4510 1.00000 64 0.5593 1.00000 65 1.0192 1.00000 66 1.0272 1.00000 67 1.3441 1.00000 68 1.3478 1.00000 69 1.4652 1.00000 70 1.4960 1.00000 71 1.5500 1.00000 72 1.6183 1.00000 73 1.7168 1.00000 74 1.7469 1.00000 75 1.7624 1.00000 76 1.7867 1.00000 77 1.8587 1.00000 78 1.9218 1.00000 79 2.0459 1.00000 80 2.1912 1.00000 81 2.2061 1.00000 82 2.2215 1.00000 83 2.5378 1.00000 84 2.7406 1.00000 85 2.7943 1.00000 86 2.8181 1.00000 87 2.8319 1.00000 88 2.9849 1.00000 89 3.1920 1.00000 90 3.2014 1.00000 91 3.4765 1.00000 92 3.5007 1.00000 93 3.5285 1.00000 94 3.6136 1.00000 95 3.7874 1.00000 96 3.8239 1.00000 97 3.9535 1.00000 98 4.0503 1.00000 99 4.1602 1.00000 100 4.1680 1.00000 101 4.4362 1.00000 102 4.6677 1.00000 103 4.8553 1.00000 104 5.1643 1.00000 105 7.3211 0.00000 106 7.4468 0.00000 107 7.7226 0.00000 108 7.9310 0.00000 109 7.9562 0.00000 110 8.0461 0.00000 111 8.1157 0.00000 112 8.2248 0.00000 113 8.5556 0.00000 114 8.5770 0.00000 115 8.9064 0.00000 116 9.0149 0.00000 117 9.0716 0.00000 118 9.2911 0.00000 119 9.3463 0.00000 120 9.4259 0.00000 121 9.6047 0.00000 122 9.6367 0.00000 123 9.7312 0.00000 124 9.7524 0.00000 125 10.2321 0.00000 126 10.7623 0.00000 127 11.0989 0.00000 128 11.1388 0.00000 129 11.2774 0.00000 130 11.2864 0.00000 131 11.6976 0.00000 132 11.9174 0.00000 133 12.2702 0.00000 134 12.4567 0.00000 135 12.4906 0.00000 136 12.5670 0.00000 137 15.6013 0.00000 138 15.6948 0.00000 139 15.7629 0.00000 140 15.8054 0.00000 141 16.0052 0.00000 142 16.3234 0.00000 143 16.6813 0.00000 144 17.0058 0.00000 145 17.4359 0.00000 146 17.7858 0.00000 147 18.2333 0.00000 148 18.3439 0.00000 149 18.6129 0.00000 150 18.8663 0.00000 151 19.0463 0.00000 152 19.1123 0.00000 153 19.1826 0.00000 154 19.2467 0.00000 155 19.2739 0.00000 156 19.6123 0.00000 157 19.7842 0.00000 158 20.0862 0.00000 159 20.1525 0.00000 160 20.1765 0.00000 161 20.3669 0.00000 162 20.9720 0.00000 163 21.0116 0.00000 164 21.1772 0.00000 165 21.2463 0.00000 166 21.2555 0.00000 167 21.4357 0.00000 168 21.7775 0.00000 169 21.8119 0.00000 170 22.4087 0.00000 171 22.4352 0.00000 172 22.9687 0.00000 173 23.2524 0.00000 174 23.2876 0.00000 175 23.3477 0.00000 176 23.4053 0.00000 177 23.7117 0.00000 178 23.7719 0.00000 179 23.9366 0.00000 180 24.4124 0.00000 181 24.5453 0.00000 182 24.6788 0.00000 183 25.5061 0.00000 184 25.7998 0.00000 185 25.8267 0.00000 186 25.9270 0.00000 187 26.0123 0.00000 188 26.4513 0.00000 189 26.8014 0.00000 190 26.9615 0.00000 191 26.9730 0.00000 192 27.0990 0.00000 193 27.2003 0.00000 194 27.2146 0.00000 195 27.2913 0.00000 196 27.3586 0.00000 197 27.4093 0.00000 198 27.7596 0.00000 199 27.8459 0.00000 200 27.8602 0.00000 201 28.1356 0.00000 202 28.1924 0.00000 203 28.3063 0.00000 204 28.6066 0.00000 205 28.6523 0.00000 206 29.0021 0.00000 207 29.0993 0.00000 208 29.1353 0.00000 209 29.2916 0.00000 210 29.4302 0.00000 211 29.4569 0.00000 212 29.7862 0.00000 213 29.8119 0.00000 214 29.8384 0.00000 215 29.8551 0.00000 216 29.9259 0.00000 217 30.0276 0.00000 218 30.2992 0.00000 219 30.4605 0.00000 220 30.7103 0.00000 221 30.9219 0.00000 222 30.9853 0.00000 223 31.1386 0.00000 224 31.2263 0.00000 225 31.2274 0.00000 226 31.6108 0.00000 227 32.1173 0.00000 228 32.3271 0.00000 229 32.3383 0.00000 230 32.5338 0.00000 231 32.5414 0.00000 232 32.9191 0.00000 233 33.2898 0.00000 234 33.3581 0.00000 235 33.5221 0.00000 236 33.6260 0.00000 237 33.7586 0.00000 238 33.9224 0.00000 239 34.4631 0.00000 240 34.5247 0.00000 241 34.6546 0.00000 242 34.6629 0.00000 243 34.7312 0.00000 244 35.1012 0.00000 245 35.2254 0.00000 246 35.4800 0.00000 247 35.8171 0.00000 248 35.8669 0.00000 249 35.9179 0.00000 250 35.9674 0.00000 251 36.1909 0.00000 252 36.7168 0.00000 253 36.7316 0.00000 254 36.9005 0.00000 255 36.9084 0.00000 256 36.9634 0.00000 257 36.9908 0.00000 258 37.2873 0.00000 259 37.3721 0.00000 260 37.5116 0.00000 261 37.7303 0.00000 262 37.8693 0.00000 263 38.0027 0.00000 264 38.2388 0.00000 265 38.4464 0.00000 266 38.5485 0.00000 267 38.6954 0.00000 268 38.7401 0.00000 269 38.7792 0.00000 270 38.9219 0.00000 271 39.0693 0.00000 272 39.1000 0.00000 273 39.1616 0.00000 274 39.2841 0.00000 275 39.5333 0.00000 276 39.7196 0.00000 277 39.7644 0.00000 278 39.8395 0.00000 279 40.1321 0.00000 280 40.2560 0.00000 281 40.3591 0.00000 282 40.6774 0.00000 283 40.7424 0.00000 284 41.0255 0.00000 285 41.0397 0.00000 286 41.2247 0.00000 287 41.2651 0.00000 288 41.4035 0.00000 289 41.5136 0.00000 290 41.5675 0.00000 291 41.7762 0.00000 292 41.7885 0.00000 293 42.0368 0.00000 294 42.0405 0.00000 295 42.0902 0.00000 296 42.2789 0.00000 297 42.5840 0.00000 298 42.6909 0.00000 299 43.0294 0.00000 300 43.1381 0.00000 301 43.2070 0.00000 302 43.2150 0.00000 303 43.4020 0.00000 304 43.4248 0.00000 305 43.5123 0.00000 306 43.6930 0.00000 307 43.9616 0.00000 308 44.2666 0.00000 309 44.3176 0.00000 310 44.3700 0.00000 311 44.4244 0.00000 312 44.5406 0.00000 313 44.6918 0.00000 314 44.7773 0.00000 315 44.9448 0.00000 316 45.2141 0.00000 317 45.4593 0.00000 318 45.4800 0.00000 319 45.5168 0.00000 320 45.5902 0.00000 321 45.6499 0.00000 322 45.6958 0.00000 323 45.8999 0.00000 324 45.9919 0.00000 325 46.0040 0.00000 326 46.1751 0.00000 327 46.2215 0.00000 328 46.2349 0.00000 329 46.4173 0.00000 330 46.7197 0.00000 331 47.1102 0.00000 332 47.2408 0.00000 333 47.3508 0.00000 334 47.4588 0.00000 335 47.4984 0.00000 336 47.6150 0.00000 337 47.6739 0.00000 338 47.7794 0.00000 339 48.1060 0.00000 340 48.1501 0.00000 341 48.3485 0.00000 342 48.4974 0.00000 343 48.6184 0.00000 344 48.7013 0.00000 345 48.8726 0.00000 346 48.8938 0.00000 347 48.9365 0.00000 348 49.0695 0.00000 349 49.1879 0.00000 350 49.3419 0.00000 351 49.4861 0.00000 352 49.5403 0.00000 353 49.5983 0.00000 354 49.8999 0.00000 355 49.9352 0.00000 356 50.0599 0.00000 357 50.0902 0.00000 358 50.0955 0.00000 359 50.1604 0.00000 360 50.2558 0.00000 361 50.3615 0.00000 362 50.6488 0.00000 363 50.7372 0.00000 364 50.7586 0.00000 365 50.8520 0.00000 366 51.1442 0.00000 367 51.1623 0.00000 368 51.5371 0.00000 369 51.5408 0.00000 370 51.6009 0.00000 371 51.7332 0.00000 372 51.8992 0.00000 373 52.0122 0.00000 374 52.2534 0.00000 375 52.2562 0.00000 376 52.5234 0.00000 377 52.7661 0.00000 378 52.8565 0.00000 379 52.8705 0.00000 380 52.9816 0.00000 381 53.0298 0.00000 382 53.3039 0.00000 383 53.4929 0.00000 384 53.6171 0.00000 385 53.7862 0.00000 386 53.8212 0.00000 387 53.8465 0.00000 388 54.0963 0.00000 389 54.1490 0.00000 390 54.1590 0.00000 391 54.4488 0.00000 392 54.5116 0.00000 393 54.5815 0.00000 394 54.7409 0.00000 395 54.7943 0.00000 396 55.1939 0.00000 397 55.2043 0.00000 398 55.2157 0.00000 399 55.3431 0.00000 400 55.4634 0.00000 401 55.5946 0.00000 402 55.6643 0.00000 403 55.7081 0.00000 404 56.1260 0.00000 405 56.2296 0.00000 406 56.2336 0.00000 407 56.2591 0.00000 408 56.4804 0.00000 409 56.7307 0.00000 410 56.8647 0.00000 411 56.9265 0.00000 412 57.0065 0.00000 413 57.1168 0.00000 414 57.2064 0.00000 415 57.3457 0.00000 416 57.4550 0.00000 417 57.5153 0.00000 418 57.7725 0.00000 419 57.8563 0.00000 420 58.1187 0.00000 421 58.1786 0.00000 422 58.3985 0.00000 423 58.4251 0.00000 424 58.6094 0.00000 425 58.6473 0.00000 426 58.6729 0.00000 427 58.7508 0.00000 428 58.7672 0.00000 429 59.0019 0.00000 430 59.2593 0.00000 431 59.4166 0.00000 432 59.4645 0.00000 433 59.7001 0.00000 434 59.8009 0.00000 435 59.9354 0.00000 436 60.1209 0.00000 437 60.2281 0.00000 438 60.2508 0.00000 439 60.3370 0.00000 440 60.5132 0.00000 441 60.7343 0.00000 442 60.9483 0.00000 443 61.0170 0.00000 444 61.0618 0.00000 445 61.1484 0.00000 446 61.1776 0.00000 447 61.4469 0.00000 448 61.7144 0.00000 449 61.9075 0.00000 450 62.0325 0.00000 451 62.0997 0.00000 452 62.2427 0.00000 453 62.3585 0.00000 454 62.4375 0.00000 455 62.4553 0.00000 456 62.6849 0.00000 457 62.8461 0.00000 458 62.9426 0.00000 459 63.1916 0.00000 460 63.3014 0.00000 461 63.4238 0.00000 462 63.5582 0.00000 463 63.6897 0.00000 464 63.7934 0.00000 465 64.0768 0.00000 466 64.2525 0.00000 467 64.4543 0.00000 468 64.6777 0.00000 469 64.7840 0.00000 470 65.1342 0.00000 471 65.2214 0.00000 472 65.4864 0.00000 473 65.5905 0.00000 474 65.8662 0.00000 475 66.0489 0.00000 476 66.3625 0.00000 477 66.7012 0.00000 478 67.4308 0.00000 479 67.8834 0.00000 480 68.4538 0.00000 k-point 7 : 0.4000 0.4000 0.0000 band No. band energies occupation 1 -59.2406 1.00000 2 -59.2404 1.00000 3 -59.2404 1.00000 4 -59.2403 1.00000 5 -33.1974 1.00000 6 -33.1974 1.00000 7 -33.1970 1.00000 8 -33.1964 1.00000 9 -33.1963 1.00000 10 -33.1956 1.00000 11 -33.1953 1.00000 12 -33.1952 1.00000 13 -33.1694 1.00000 14 -33.1674 1.00000 15 -33.1674 1.00000 16 -33.1656 1.00000 17 -16.8689 1.00000 18 -16.8644 1.00000 19 -16.8586 1.00000 20 -16.8509 1.00000 21 -16.8117 1.00000 22 -16.8037 1.00000 23 -16.8029 1.00000 24 -16.7950 1.00000 25 -16.7888 1.00000 26 -16.7792 1.00000 27 -16.7761 1.00000 28 -16.7748 1.00000 29 -16.7658 1.00000 30 -16.7655 1.00000 31 -16.7620 1.00000 32 -16.7610 1.00000 33 -16.7462 1.00000 34 -16.7382 1.00000 35 -16.7357 1.00000 36 -16.7326 1.00000 37 -12.4577 1.00000 38 -12.1992 1.00000 39 -12.1407 1.00000 40 -12.0664 1.00000 41 -12.0186 1.00000 42 -11.9528 1.00000 43 -11.8917 1.00000 44 -11.8481 1.00000 45 -11.7789 1.00000 46 -11.7150 1.00000 47 -11.6626 1.00000 48 -11.6033 1.00000 49 -11.5685 1.00000 50 -11.5058 1.00000 51 -11.4530 1.00000 52 -11.4301 1.00000 53 -4.3410 1.00000 54 -4.1781 1.00000 55 -4.1583 1.00000 56 -4.0099 1.00000 57 -0.1346 1.00000 58 0.0266 1.00000 59 0.0878 1.00000 60 0.1210 1.00000 61 0.1604 1.00000 62 0.1886 1.00000 63 0.1952 1.00000 64 0.2131 1.00000 65 0.9957 1.00000 66 1.0665 1.00000 67 1.1320 1.00000 68 1.2534 1.00000 69 1.6181 1.00000 70 1.6865 1.00000 71 1.7388 1.00000 72 1.7462 1.00000 73 1.8632 1.00000 74 1.9243 1.00000 75 1.9633 1.00000 76 1.9655 1.00000 77 1.9996 1.00000 78 2.0876 1.00000 79 2.0932 1.00000 80 2.1779 1.00000 81 2.2047 1.00000 82 2.2900 1.00000 83 2.4955 1.00000 84 2.4990 1.00000 85 2.5451 1.00000 86 2.7442 1.00000 87 2.7484 1.00000 88 2.9335 1.00000 89 2.9668 1.00000 90 3.3359 1.00000 91 3.3438 1.00000 92 3.5040 1.00000 93 3.7157 1.00000 94 3.7521 1.00000 95 3.7719 1.00000 96 3.7795 1.00000 97 3.9910 1.00000 98 3.9968 1.00000 99 4.1557 1.00000 100 4.2522 1.00000 101 4.5003 1.00000 102 4.8028 1.00000 103 4.8225 1.00000 104 5.1454 1.00000 105 7.5940 0.00000 106 7.6238 0.00000 107 7.8571 0.00000 108 7.9008 0.00000 109 7.9365 0.00000 110 8.0970 0.00000 111 8.1473 0.00000 112 8.1944 0.00000 113 8.5373 0.00000 114 8.6010 0.00000 115 8.7313 0.00000 116 8.8595 0.00000 117 8.8987 0.00000 118 8.9015 0.00000 119 9.1800 0.00000 120 9.3590 0.00000 121 9.4593 0.00000 122 9.5770 0.00000 123 9.6434 0.00000 124 9.6980 0.00000 125 10.8663 0.00000 126 10.8902 0.00000 127 11.3044 0.00000 128 11.3048 0.00000 129 11.3831 0.00000 130 11.3947 0.00000 131 11.5153 0.00000 132 11.5800 0.00000 133 12.2702 0.00000 134 12.3388 0.00000 135 12.4842 0.00000 136 12.5311 0.00000 137 15.6344 0.00000 138 15.8389 0.00000 139 15.9980 0.00000 140 16.1086 0.00000 141 16.5445 0.00000 142 16.5842 0.00000 143 16.6945 0.00000 144 16.8716 0.00000 145 17.1495 0.00000 146 17.6700 0.00000 147 17.9024 0.00000 148 18.0028 0.00000 149 18.7936 0.00000 150 19.0697 0.00000 151 19.0920 0.00000 152 19.0944 0.00000 153 19.1195 0.00000 154 19.5248 0.00000 155 19.5552 0.00000 156 19.5607 0.00000 157 19.9360 0.00000 158 20.1211 0.00000 159 20.1603 0.00000 160 20.1731 0.00000 161 20.6181 0.00000 162 20.7179 0.00000 163 20.7617 0.00000 164 20.8574 0.00000 165 21.1947 0.00000 166 21.3536 0.00000 167 21.3606 0.00000 168 21.3845 0.00000 169 21.8525 0.00000 170 21.9803 0.00000 171 22.2009 0.00000 172 22.2136 0.00000 173 22.4628 0.00000 174 22.9211 0.00000 175 22.9787 0.00000 176 23.0912 0.00000 177 23.2619 0.00000 178 24.0032 0.00000 179 24.3461 0.00000 180 24.4948 0.00000 181 24.5043 0.00000 182 24.9275 0.00000 183 25.1572 0.00000 184 25.5214 0.00000 185 26.0679 0.00000 186 26.0680 0.00000 187 26.1957 0.00000 188 26.3201 0.00000 189 26.3687 0.00000 190 26.3839 0.00000 191 26.6134 0.00000 192 26.7420 0.00000 193 27.4601 0.00000 194 27.6617 0.00000 195 27.8121 0.00000 196 27.8373 0.00000 197 27.9153 0.00000 198 27.9453 0.00000 199 28.0071 0.00000 200 28.1051 0.00000 201 28.1743 0.00000 202 28.2788 0.00000 203 28.3653 0.00000 204 28.3928 0.00000 205 28.7223 0.00000 206 28.7361 0.00000 207 28.7379 0.00000 208 28.9422 0.00000 209 29.4208 0.00000 210 29.5542 0.00000 211 29.5741 0.00000 212 29.6729 0.00000 213 29.7639 0.00000 214 29.8651 0.00000 215 29.9256 0.00000 216 30.2259 0.00000 217 30.2304 0.00000 218 30.3192 0.00000 219 30.7401 0.00000 220 30.7423 0.00000 221 31.0476 0.00000 222 31.1203 0.00000 223 31.5855 0.00000 224 31.6590 0.00000 225 31.6967 0.00000 226 31.8011 0.00000 227 31.9152 0.00000 228 32.1904 0.00000 229 32.3390 0.00000 230 32.5527 0.00000 231 32.6945 0.00000 232 33.1154 0.00000 233 33.3089 0.00000 234 33.4027 0.00000 235 33.5377 0.00000 236 33.6410 0.00000 237 33.8211 0.00000 238 33.8463 0.00000 239 34.0706 0.00000 240 34.5319 0.00000 241 34.8413 0.00000 242 34.8502 0.00000 243 35.0159 0.00000 244 35.3983 0.00000 245 35.6128 0.00000 246 35.6954 0.00000 247 35.7528 0.00000 248 35.8828 0.00000 249 35.9826 0.00000 250 36.0486 0.00000 251 36.2351 0.00000 252 36.5490 0.00000 253 36.7476 0.00000 254 36.9817 0.00000 255 37.0572 0.00000 256 37.2009 0.00000 257 37.3643 0.00000 258 37.5260 0.00000 259 37.5857 0.00000 260 37.7156 0.00000 261 37.7176 0.00000 262 37.9547 0.00000 263 37.9863 0.00000 264 38.1272 0.00000 265 38.6333 0.00000 266 38.7368 0.00000 267 38.8067 0.00000 268 38.9372 0.00000 269 39.0392 0.00000 270 39.0495 0.00000 271 39.0622 0.00000 272 39.1050 0.00000 273 39.1678 0.00000 274 39.3569 0.00000 275 39.4782 0.00000 276 39.6263 0.00000 277 40.0139 0.00000 278 40.1127 0.00000 279 40.1135 0.00000 280 40.2671 0.00000 281 40.4793 0.00000 282 40.5622 0.00000 283 40.6321 0.00000 284 40.6356 0.00000 285 40.9907 0.00000 286 41.1181 0.00000 287 41.4424 0.00000 288 41.5085 0.00000 289 41.5697 0.00000 290 41.6211 0.00000 291 41.7285 0.00000 292 41.9776 0.00000 293 42.0051 0.00000 294 42.1906 0.00000 295 42.2262 0.00000 296 42.3567 0.00000 297 42.6007 0.00000 298 42.6894 0.00000 299 42.7850 0.00000 300 42.9029 0.00000 301 42.9806 0.00000 302 43.2895 0.00000 303 43.3561 0.00000 304 43.4398 0.00000 305 43.4467 0.00000 306 43.7032 0.00000 307 43.9567 0.00000 308 43.9645 0.00000 309 44.3543 0.00000 310 44.3689 0.00000 311 44.4687 0.00000 312 44.5025 0.00000 313 44.5427 0.00000 314 44.8375 0.00000 315 44.9963 0.00000 316 45.0336 0.00000 317 45.0902 0.00000 318 45.2118 0.00000 319 45.4403 0.00000 320 45.5370 0.00000 321 45.5542 0.00000 322 45.8334 0.00000 323 45.8613 0.00000 324 46.1358 0.00000 325 46.3800 0.00000 326 46.4137 0.00000 327 46.4991 0.00000 328 46.5547 0.00000 329 46.6055 0.00000 330 46.7212 0.00000 331 46.9781 0.00000 332 47.0324 0.00000 333 47.0497 0.00000 334 47.3760 0.00000 335 47.4523 0.00000 336 47.4842 0.00000 337 47.6141 0.00000 338 47.6573 0.00000 339 47.7500 0.00000 340 47.9957 0.00000 341 48.0903 0.00000 342 48.2238 0.00000 343 48.3895 0.00000 344 48.4459 0.00000 345 48.5083 0.00000 346 48.8065 0.00000 347 48.8828 0.00000 348 49.0464 0.00000 349 49.0612 0.00000 350 49.1085 0.00000 351 49.2837 0.00000 352 49.4729 0.00000 353 49.5076 0.00000 354 49.5196 0.00000 355 49.5539 0.00000 356 49.7526 0.00000 357 49.7577 0.00000 358 49.7895 0.00000 359 49.9725 0.00000 360 50.1727 0.00000 361 50.1926 0.00000 362 50.4002 0.00000 363 50.6458 0.00000 364 50.6736 0.00000 365 50.7741 0.00000 366 50.8514 0.00000 367 50.9991 0.00000 368 51.0829 0.00000 369 51.1583 0.00000 370 51.5178 0.00000 371 51.6490 0.00000 372 51.6930 0.00000 373 51.9417 0.00000 374 51.9887 0.00000 375 52.0752 0.00000 376 52.3316 0.00000 377 52.3622 0.00000 378 52.4230 0.00000 379 52.4996 0.00000 380 52.5926 0.00000 381 52.8516 0.00000 382 52.8664 0.00000 383 53.0175 0.00000 384 53.2684 0.00000 385 53.5344 0.00000 386 53.6211 0.00000 387 53.6434 0.00000 388 53.6523 0.00000 389 53.7893 0.00000 390 54.0729 0.00000 391 54.0908 0.00000 392 54.5521 0.00000 393 54.6356 0.00000 394 54.6698 0.00000 395 54.6864 0.00000 396 54.7303 0.00000 397 54.7785 0.00000 398 54.9664 0.00000 399 55.2900 0.00000 400 55.5052 0.00000 401 55.6132 0.00000 402 55.6645 0.00000 403 55.6675 0.00000 404 55.9858 0.00000 405 56.1386 0.00000 406 56.3861 0.00000 407 56.3992 0.00000 408 56.4851 0.00000 409 56.5324 0.00000 410 56.6692 0.00000 411 56.6927 0.00000 412 56.7772 0.00000 413 56.8097 0.00000 414 56.9029 0.00000 415 57.2132 0.00000 416 57.5066 0.00000 417 57.5186 0.00000 418 57.6538 0.00000 419 57.6574 0.00000 420 57.8427 0.00000 421 57.8787 0.00000 422 58.0203 0.00000 423 58.1963 0.00000 424 58.5074 0.00000 425 58.5347 0.00000 426 58.7523 0.00000 427 58.7927 0.00000 428 58.8963 0.00000 429 59.1456 0.00000 430 59.3098 0.00000 431 59.4922 0.00000 432 59.7077 0.00000 433 59.7763 0.00000 434 59.8408 0.00000 435 59.9848 0.00000 436 60.0864 0.00000 437 60.4100 0.00000 438 60.4654 0.00000 439 60.5354 0.00000 440 60.7662 0.00000 441 60.8206 0.00000 442 60.9816 0.00000 443 61.0869 0.00000 444 61.2127 0.00000 445 61.3210 0.00000 446 61.5208 0.00000 447 61.6210 0.00000 448 61.7236 0.00000 449 61.8039 0.00000 450 61.9890 0.00000 451 62.1702 0.00000 452 62.2890 0.00000 453 62.3248 0.00000 454 62.4600 0.00000 455 62.6450 0.00000 456 62.7658 0.00000 457 62.9626 0.00000 458 63.0597 0.00000 459 63.1824 0.00000 460 63.3649 0.00000 461 63.7065 0.00000 462 63.9255 0.00000 463 63.9897 0.00000 464 64.2237 0.00000 465 64.4470 0.00000 466 64.6090 0.00000 467 64.8201 0.00000 468 65.0073 0.00000 469 65.0736 0.00000 470 65.3725 0.00000 471 65.8241 0.00000 472 65.8950 0.00000 473 66.1187 0.00000 474 66.2953 0.00000 475 66.6875 0.00000 476 66.8847 0.00000 477 66.9460 0.00000 478 67.5888 0.00000 479 68.5475 0.00000 480 68.6589 0.00000 k-point 8 : 0.0000 0.0000 0.3333 band No. band energies occupation 1 -59.2409 1.00000 2 -59.2409 1.00000 3 -59.2403 1.00000 4 -59.2400 1.00000 5 -33.1990 1.00000 6 -33.1990 1.00000 7 -33.1978 1.00000 8 -33.1978 1.00000 9 -33.1938 1.00000 10 -33.1938 1.00000 11 -33.1930 1.00000 12 -33.1930 1.00000 13 -33.1735 1.00000 14 -33.1714 1.00000 15 -33.1652 1.00000 16 -33.1628 1.00000 17 -16.8614 1.00000 18 -16.8550 1.00000 19 -16.8445 1.00000 20 -16.8445 1.00000 21 -16.8296 1.00000 22 -16.8241 1.00000 23 -16.8241 1.00000 24 -16.8109 1.00000 25 -16.7782 1.00000 26 -16.7777 1.00000 27 -16.7756 1.00000 28 -16.7712 1.00000 29 -16.7664 1.00000 30 -16.7553 1.00000 31 -16.7553 1.00000 32 -16.7492 1.00000 33 -16.7343 1.00000 34 -16.7335 1.00000 35 -16.7335 1.00000 36 -16.7330 1.00000 37 -13.1883 1.00000 38 -13.0188 1.00000 39 -12.4574 1.00000 40 -12.1792 1.00000 41 -11.7614 1.00000 42 -11.7614 1.00000 43 -11.6971 1.00000 44 -11.6971 1.00000 45 -11.5029 1.00000 46 -11.4369 1.00000 47 -11.3944 1.00000 48 -11.3944 1.00000 49 -11.3923 1.00000 50 -11.3913 1.00000 51 -11.3295 1.00000 52 -11.3295 1.00000 53 -4.6923 1.00000 54 -4.4721 1.00000 55 -3.9725 1.00000 56 -3.8093 1.00000 57 -0.2657 1.00000 58 0.0727 1.00000 59 0.2095 1.00000 60 0.2095 1.00000 61 0.2383 1.00000 62 0.2383 1.00000 63 0.3517 1.00000 64 0.6387 1.00000 65 0.9651 1.00000 66 1.0434 1.00000 67 1.3343 1.00000 68 1.3343 1.00000 69 1.3904 1.00000 70 1.3904 1.00000 71 1.4901 1.00000 72 1.7041 1.00000 73 1.7246 1.00000 74 1.7646 1.00000 75 1.8979 1.00000 76 1.8979 1.00000 77 1.8980 1.00000 78 2.0144 1.00000 79 2.0144 1.00000 80 2.0605 1.00000 81 2.2749 1.00000 82 2.3423 1.00000 83 2.5163 1.00000 84 2.5163 1.00000 85 2.5794 1.00000 86 2.6313 1.00000 87 2.6313 1.00000 88 2.7671 1.00000 89 2.8897 1.00000 90 3.1509 1.00000 91 3.5455 1.00000 92 3.5455 1.00000 93 3.8471 1.00000 94 3.8766 1.00000 95 3.9262 1.00000 96 3.9262 1.00000 97 3.9828 1.00000 98 4.0545 1.00000 99 4.3178 1.00000 100 4.3325 1.00000 101 4.3325 1.00000 102 4.3738 1.00000 103 4.3738 1.00000 104 4.5266 1.00000 105 7.4987 0.00000 106 7.7293 0.00000 107 7.9432 0.00000 108 7.9802 0.00000 109 8.0331 0.00000 110 8.0978 0.00000 111 8.3664 0.00000 112 8.4841 0.00000 113 8.7261 0.00000 114 8.7261 0.00000 115 8.9627 0.00000 116 8.9627 0.00000 117 9.4355 0.00000 118 9.5029 0.00000 119 9.5394 0.00000 120 9.5394 0.00000 121 9.7146 0.00000 122 9.7146 0.00000 123 9.8216 0.00000 124 9.9614 0.00000 125 10.4669 0.00000 126 10.4669 0.00000 127 10.6017 0.00000 128 10.6017 0.00000 129 11.7389 0.00000 130 11.7389 0.00000 131 11.7563 0.00000 132 11.7587 0.00000 133 11.8661 0.00000 134 11.8661 0.00000 135 12.1638 0.00000 136 12.3331 0.00000 137 13.8201 0.00000 138 14.5641 0.00000 139 15.3921 0.00000 140 15.7042 0.00000 141 15.7963 0.00000 142 15.9883 0.00000 143 16.2357 0.00000 144 16.2972 0.00000 145 18.2485 0.00000 146 18.3492 0.00000 147 18.4630 0.00000 148 18.6233 0.00000 149 18.9102 0.00000 150 18.9102 0.00000 151 19.2623 0.00000 152 19.2623 0.00000 153 19.5243 0.00000 154 19.7884 0.00000 155 20.0108 0.00000 156 20.0108 0.00000 157 20.1633 0.00000 158 20.1633 0.00000 159 20.1770 0.00000 160 20.6986 0.00000 161 20.8595 0.00000 162 20.8595 0.00000 163 21.4615 0.00000 164 21.4615 0.00000 165 22.0407 0.00000 166 22.1686 0.00000 167 22.1686 0.00000 168 22.1759 0.00000 169 22.4657 0.00000 170 22.4657 0.00000 171 22.5956 0.00000 172 22.8379 0.00000 173 23.0000 0.00000 174 23.3461 0.00000 175 23.6309 0.00000 176 23.6947 0.00000 177 24.1504 0.00000 178 24.1504 0.00000 179 24.3827 0.00000 180 24.3827 0.00000 181 24.4011 0.00000 182 25.1488 0.00000 183 25.7146 0.00000 184 25.7906 0.00000 185 25.7906 0.00000 186 25.9214 0.00000 187 26.0927 0.00000 188 26.0927 0.00000 189 26.1568 0.00000 190 26.3225 0.00000 191 26.7096 0.00000 192 26.7096 0.00000 193 26.7316 0.00000 194 26.9393 0.00000 195 27.2434 0.00000 196 27.2434 0.00000 197 27.4627 0.00000 198 27.5067 0.00000 199 27.7876 0.00000 200 27.7876 0.00000 201 28.1362 0.00000 202 28.3268 0.00000 203 28.3268 0.00000 204 28.3366 0.00000 205 28.4439 0.00000 206 28.5862 0.00000 207 28.6346 0.00000 208 28.7404 0.00000 209 29.1381 0.00000 210 29.1529 0.00000 211 29.2002 0.00000 212 29.4681 0.00000 213 29.4681 0.00000 214 29.9268 0.00000 215 29.9268 0.00000 216 29.9433 0.00000 217 30.3701 0.00000 218 30.3701 0.00000 219 30.6339 0.00000 220 30.7526 0.00000 221 30.8616 0.00000 222 30.8616 0.00000 223 31.0439 0.00000 224 31.2555 0.00000 225 31.4319 0.00000 226 31.5298 0.00000 227 32.0014 0.00000 228 32.0014 0.00000 229 32.2843 0.00000 230 32.4523 0.00000 231 32.8628 0.00000 232 32.9977 0.00000 233 32.9977 0.00000 234 33.2714 0.00000 235 33.2714 0.00000 236 33.3426 0.00000 237 33.3850 0.00000 238 33.3850 0.00000 239 33.6858 0.00000 240 33.9473 0.00000 241 34.1039 0.00000 242 34.5151 0.00000 243 34.5151 0.00000 244 34.7066 0.00000 245 34.8615 0.00000 246 35.0011 0.00000 247 35.0011 0.00000 248 35.1697 0.00000 249 35.4685 0.00000 250 35.9039 0.00000 251 36.0857 0.00000 252 36.0857 0.00000 253 36.1453 0.00000 254 36.2101 0.00000 255 36.2101 0.00000 256 36.3385 0.00000 257 36.7021 0.00000 258 36.8425 0.00000 259 37.0795 0.00000 260 37.1363 0.00000 261 37.3110 0.00000 262 37.4596 0.00000 263 37.7701 0.00000 264 38.2444 0.00000 265 38.3172 0.00000 266 38.3172 0.00000 267 38.3917 0.00000 268 38.3917 0.00000 269 38.4610 0.00000 270 38.7110 0.00000 271 38.8995 0.00000 272 39.1555 0.00000 273 39.2354 0.00000 274 39.2354 0.00000 275 39.7203 0.00000 276 39.7203 0.00000 277 40.0109 0.00000 278 40.0590 0.00000 279 40.1518 0.00000 280 40.1928 0.00000 281 40.1928 0.00000 282 40.3230 0.00000 283 40.7990 0.00000 284 40.7990 0.00000 285 40.8836 0.00000 286 40.9269 0.00000 287 40.9309 0.00000 288 41.6796 0.00000 289 41.8516 0.00000 290 41.8516 0.00000 291 41.9267 0.00000 292 41.9426 0.00000 293 41.9426 0.00000 294 42.5318 0.00000 295 42.5318 0.00000 296 42.6304 0.00000 297 42.6304 0.00000 298 42.7857 0.00000 299 42.8824 0.00000 300 42.8824 0.00000 301 42.9214 0.00000 302 43.2450 0.00000 303 43.2450 0.00000 304 43.5482 0.00000 305 43.9726 0.00000 306 43.9782 0.00000 307 43.9782 0.00000 308 44.0560 0.00000 309 44.4759 0.00000 310 44.4759 0.00000 311 44.7975 0.00000 312 45.0521 0.00000 313 45.1000 0.00000 314 45.1885 0.00000 315 45.1885 0.00000 316 45.3792 0.00000 317 45.5297 0.00000 318 45.5297 0.00000 319 45.9887 0.00000 320 46.0692 0.00000 321 46.0692 0.00000 322 46.5547 0.00000 323 46.6284 0.00000 324 46.6284 0.00000 325 47.0571 0.00000 326 47.1359 0.00000 327 47.2342 0.00000 328 47.3003 0.00000 329 47.4153 0.00000 330 47.5921 0.00000 331 47.5921 0.00000 332 47.7924 0.00000 333 47.7925 0.00000 334 48.2063 0.00000 335 48.3811 0.00000 336 48.3811 0.00000 337 48.4717 0.00000 338 48.6659 0.00000 339 48.6660 0.00000 340 49.1520 0.00000 341 49.1773 0.00000 342 49.4328 0.00000 343 49.4382 0.00000 344 49.4347 0.00000 345 49.5637 0.00000 346 49.6229 0.00000 347 49.6290 0.00000 348 49.6290 0.00000 349 49.6689 0.00000 350 49.7924 0.00000 351 49.8485 0.00000 352 49.8487 0.00000 353 49.9011 0.00000 354 50.4455 0.00000 355 50.4456 0.00000 356 50.4593 0.00000 357 50.5683 0.00000 358 50.6086 0.00000 359 50.6856 0.00000 360 50.8467 0.00000 361 51.1254 0.00000 362 51.2331 0.00000 363 51.2330 0.00000 364 51.6254 0.00000 365 51.6565 0.00000 366 51.6570 0.00000 367 51.6989 0.00000 368 51.7613 0.00000 369 51.7625 0.00000 370 51.8469 0.00000 371 52.2391 0.00000 372 52.2396 0.00000 373 52.3393 0.00000 374 52.4438 0.00000 375 52.6704 0.00000 376 52.7102 0.00000 377 52.7120 0.00000 378 53.0588 0.00000 379 53.0602 0.00000 380 53.0748 0.00000 381 53.0758 0.00000 382 53.2743 0.00000 383 53.3685 0.00000 384 53.4039 0.00000 385 53.6118 0.00000 386 53.8660 0.00000 387 53.8674 0.00000 388 54.1181 0.00000 389 54.1385 0.00000 390 54.3265 0.00000 391 54.3287 0.00000 392 54.7126 0.00000 393 54.7242 0.00000 394 54.7251 0.00000 395 54.7920 0.00000 396 54.9006 0.00000 397 54.9096 0.00000 398 54.9605 0.00000 399 55.1576 0.00000 400 55.2401 0.00000 401 55.2467 0.00000 402 55.5587 0.00000 403 55.6135 0.00000 404 55.6177 0.00000 405 55.6857 0.00000 406 56.1409 0.00000 407 56.1469 0.00000 408 56.1995 0.00000 409 56.3490 0.00000 410 56.3636 0.00000 411 56.7188 0.00000 412 56.7314 0.00000 413 56.7555 0.00000 414 56.9066 0.00000 415 56.9933 0.00000 416 57.0272 0.00000 417 57.1344 0.00000 418 57.3673 0.00000 419 57.7026 0.00000 420 57.7152 0.00000 421 57.9779 0.00000 422 58.1893 0.00000 423 58.3372 0.00000 424 58.3653 0.00000 425 58.4734 0.00000 426 58.4992 0.00000 427 58.5164 0.00000 428 58.5963 0.00000 429 58.6551 0.00000 430 58.6838 0.00000 431 58.7224 0.00000 432 58.7478 0.00000 433 58.7904 0.00000 434 58.8995 0.00000 435 59.0207 0.00000 436 59.1465 0.00000 437 59.2356 0.00000 438 59.2739 0.00000 439 59.3081 0.00000 440 59.5036 0.00000 441 59.9769 0.00000 442 60.0119 0.00000 443 60.0868 0.00000 444 60.1496 0.00000 445 60.5641 0.00000 446 60.7513 0.00000 447 60.8500 0.00000 448 61.0713 0.00000 449 61.2945 0.00000 450 61.3577 0.00000 451 61.6842 0.00000 452 61.7586 0.00000 453 61.8381 0.00000 454 61.9450 0.00000 455 62.1234 0.00000 456 62.3232 0.00000 457 62.4625 0.00000 458 62.6515 0.00000 459 62.6666 0.00000 460 62.8195 0.00000 461 63.0391 0.00000 462 63.1554 0.00000 463 63.3211 0.00000 464 63.3843 0.00000 465 63.6891 0.00000 466 63.9681 0.00000 467 64.1237 0.00000 468 64.2644 0.00000 469 64.4870 0.00000 470 64.5862 0.00000 471 64.9507 0.00000 472 65.0110 0.00000 473 65.3622 0.00000 474 65.4482 0.00000 475 65.6959 0.00000 476 65.9281 0.00000 477 66.0839 0.00000 478 66.4601 0.00000 479 67.1969 0.00000 480 68.1997 0.00000 k-point 9 : 0.2000 0.0000 0.3333 band No. band energies occupation 1 -59.2408 1.00000 2 -59.2407 1.00000 3 -59.2403 1.00000 4 -59.2401 1.00000 5 -33.1987 1.00000 6 -33.1986 1.00000 7 -33.1979 1.00000 8 -33.1977 1.00000 9 -33.1945 1.00000 10 -33.1937 1.00000 11 -33.1934 1.00000 12 -33.1930 1.00000 13 -33.1729 1.00000 14 -33.1710 1.00000 15 -33.1652 1.00000 16 -33.1631 1.00000 17 -16.8617 1.00000 18 -16.8560 1.00000 19 -16.8488 1.00000 20 -16.8385 1.00000 21 -16.8328 1.00000 22 -16.8211 1.00000 23 -16.8199 1.00000 24 -16.8011 1.00000 25 -16.7800 1.00000 26 -16.7774 1.00000 27 -16.7751 1.00000 28 -16.7717 1.00000 29 -16.7708 1.00000 30 -16.7614 1.00000 31 -16.7527 1.00000 32 -16.7481 1.00000 33 -16.7436 1.00000 34 -16.7326 1.00000 35 -16.7325 1.00000 36 -16.7305 1.00000 37 -13.0764 1.00000 38 -12.9124 1.00000 39 -12.3818 1.00000 40 -12.1331 1.00000 41 -11.9381 1.00000 42 -11.8483 1.00000 43 -11.7298 1.00000 44 -11.6659 1.00000 45 -11.5777 1.00000 46 -11.4910 1.00000 47 -11.4568 1.00000 48 -11.4107 1.00000 49 -11.3995 1.00000 50 -11.3461 1.00000 51 -11.3334 1.00000 52 -11.3112 1.00000 53 -4.6445 1.00000 54 -4.4480 1.00000 55 -3.9846 1.00000 56 -3.8374 1.00000 57 -0.1885 1.00000 58 0.0203 1.00000 59 0.0473 1.00000 60 0.1921 1.00000 61 0.2823 1.00000 62 0.3746 1.00000 63 0.6340 1.00000 64 0.6441 1.00000 65 0.8782 1.00000 66 1.0268 1.00000 67 1.2247 1.00000 68 1.2935 1.00000 69 1.3586 1.00000 70 1.4088 1.00000 71 1.5570 1.00000 72 1.5677 1.00000 73 1.6340 1.00000 74 1.6657 1.00000 75 1.8357 1.00000 76 1.8902 1.00000 77 1.9213 1.00000 78 1.9341 1.00000 79 2.1208 1.00000 80 2.2029 1.00000 81 2.3244 1.00000 82 2.3720 1.00000 83 2.4404 1.00000 84 2.5508 1.00000 85 2.5567 1.00000 86 2.6476 1.00000 87 2.6788 1.00000 88 2.8842 1.00000 89 3.2098 1.00000 90 3.2440 1.00000 91 3.3765 1.00000 92 3.5529 1.00000 93 3.5851 1.00000 94 3.8379 1.00000 95 3.8883 1.00000 96 3.9948 1.00000 97 4.1001 1.00000 98 4.2683 1.00000 99 4.2850 1.00000 100 4.3018 1.00000 101 4.3118 1.00000 102 4.3304 1.00000 103 4.4851 1.00000 104 4.5277 1.00000 105 7.5243 0.00000 106 7.7015 0.00000 107 7.8410 0.00000 108 7.8427 0.00000 109 7.9288 0.00000 110 7.9930 0.00000 111 8.2446 0.00000 112 8.2780 0.00000 113 8.8571 0.00000 114 8.9244 0.00000 115 8.9383 0.00000 116 9.0417 0.00000 117 9.1783 0.00000 118 9.3481 0.00000 119 9.4465 0.00000 120 9.5115 0.00000 121 9.7008 0.00000 122 9.8378 0.00000 123 9.8504 0.00000 124 9.9819 0.00000 125 10.3711 0.00000 126 10.3882 0.00000 127 10.6234 0.00000 128 10.6812 0.00000 129 11.5461 0.00000 130 11.5935 0.00000 131 11.7067 0.00000 132 11.8086 0.00000 133 11.9073 0.00000 134 12.2500 0.00000 135 12.3281 0.00000 136 12.5929 0.00000 137 14.3715 0.00000 138 14.9299 0.00000 139 15.4896 0.00000 140 15.6973 0.00000 141 15.9834 0.00000 142 16.1238 0.00000 143 16.3735 0.00000 144 16.3845 0.00000 145 18.0416 0.00000 146 18.2058 0.00000 147 18.2731 0.00000 148 18.4041 0.00000 149 18.6697 0.00000 150 18.8210 0.00000 151 19.0494 0.00000 152 19.1052 0.00000 153 19.3262 0.00000 154 19.4142 0.00000 155 19.9053 0.00000 156 20.0082 0.00000 157 20.0406 0.00000 158 20.1828 0.00000 159 20.3588 0.00000 160 20.5761 0.00000 161 20.7881 0.00000 162 21.1500 0.00000 163 21.1592 0.00000 164 21.5148 0.00000 165 21.7591 0.00000 166 21.8703 0.00000 167 22.0507 0.00000 168 22.0534 0.00000 169 22.2323 0.00000 170 22.3806 0.00000 171 23.0686 0.00000 172 23.0899 0.00000 173 23.4486 0.00000 174 23.5291 0.00000 175 23.6551 0.00000 176 23.7772 0.00000 177 23.8186 0.00000 178 23.8594 0.00000 179 24.2372 0.00000 180 24.5461 0.00000 181 24.6167 0.00000 182 24.7619 0.00000 183 25.0378 0.00000 184 25.1132 0.00000 185 25.4363 0.00000 186 25.6257 0.00000 187 25.7866 0.00000 188 26.1074 0.00000 189 26.2785 0.00000 190 26.5155 0.00000 191 26.7270 0.00000 192 26.8697 0.00000 193 26.9535 0.00000 194 27.0051 0.00000 195 27.2035 0.00000 196 27.5469 0.00000 197 27.5921 0.00000 198 27.6829 0.00000 199 27.7873 0.00000 200 28.1281 0.00000 201 28.2460 0.00000 202 28.2994 0.00000 203 28.4382 0.00000 204 28.4508 0.00000 205 28.7066 0.00000 206 28.7370 0.00000 207 28.8646 0.00000 208 28.9971 0.00000 209 29.2985 0.00000 210 29.2999 0.00000 211 29.4335 0.00000 212 29.6277 0.00000 213 29.6982 0.00000 214 29.8553 0.00000 215 29.9469 0.00000 216 29.9857 0.00000 217 30.1301 0.00000 218 30.3245 0.00000 219 30.6355 0.00000 220 30.7404 0.00000 221 30.9032 0.00000 222 30.9926 0.00000 223 31.1177 0.00000 224 31.2920 0.00000 225 31.3865 0.00000 226 31.5770 0.00000 227 31.8961 0.00000 228 31.9574 0.00000 229 32.3020 0.00000 230 32.5473 0.00000 231 32.6817 0.00000 232 32.9157 0.00000 233 32.9204 0.00000 234 33.0919 0.00000 235 33.2712 0.00000 236 33.5015 0.00000 237 33.5064 0.00000 238 33.5749 0.00000 239 33.8896 0.00000 240 34.1161 0.00000 241 34.3322 0.00000 242 34.3725 0.00000 243 34.6648 0.00000 244 34.8210 0.00000 245 34.9400 0.00000 246 35.1613 0.00000 247 35.4145 0.00000 248 35.4547 0.00000 249 35.5257 0.00000 250 35.6193 0.00000 251 35.9755 0.00000 252 36.1155 0.00000 253 36.1743 0.00000 254 36.4547 0.00000 255 36.6188 0.00000 256 36.6237 0.00000 257 36.8111 0.00000 258 36.9154 0.00000 259 36.9560 0.00000 260 37.1183 0.00000 261 37.2632 0.00000 262 37.7294 0.00000 263 38.0169 0.00000 264 38.1161 0.00000 265 38.1681 0.00000 266 38.2861 0.00000 267 38.2948 0.00000 268 38.4242 0.00000 269 38.8455 0.00000 270 38.9335 0.00000 271 38.9554 0.00000 272 39.1078 0.00000 273 39.2397 0.00000 274 39.4820 0.00000 275 39.5949 0.00000 276 39.6116 0.00000 277 39.8177 0.00000 278 39.8416 0.00000 279 40.1091 0.00000 280 40.1306 0.00000 281 40.3004 0.00000 282 40.4293 0.00000 283 40.6085 0.00000 284 40.9662 0.00000 285 41.0735 0.00000 286 41.2128 0.00000 287 41.3528 0.00000 288 41.4983 0.00000 289 41.6855 0.00000 290 41.8037 0.00000 291 42.0726 0.00000 292 42.1958 0.00000 293 42.2220 0.00000 294 42.3652 0.00000 295 42.5484 0.00000 296 42.5844 0.00000 297 42.6270 0.00000 298 42.8282 0.00000 299 42.8419 0.00000 300 42.9970 0.00000 301 43.0754 0.00000 302 43.2575 0.00000 303 43.7338 0.00000 304 43.7831 0.00000 305 43.8163 0.00000 306 43.9466 0.00000 307 44.0716 0.00000 308 44.1425 0.00000 309 44.1909 0.00000 310 44.4910 0.00000 311 44.5784 0.00000 312 44.6319 0.00000 313 44.6836 0.00000 314 44.7417 0.00000 315 45.1030 0.00000 316 45.2637 0.00000 317 45.3463 0.00000 318 45.3939 0.00000 319 45.6120 0.00000 320 45.7898 0.00000 321 45.8916 0.00000 322 46.2575 0.00000 323 46.3800 0.00000 324 46.4359 0.00000 325 46.6343 0.00000 326 46.6394 0.00000 327 46.7973 0.00000 328 46.8017 0.00000 329 47.2353 0.00000 330 47.3349 0.00000 331 47.4340 0.00000 332 47.6833 0.00000 333 47.6945 0.00000 334 47.7737 0.00000 335 48.0243 0.00000 336 48.1651 0.00000 337 48.3270 0.00000 338 48.5252 0.00000 339 48.5911 0.00000 340 48.6256 0.00000 341 48.8059 0.00000 342 48.8883 0.00000 343 48.9078 0.00000 344 49.1652 0.00000 345 49.2340 0.00000 346 49.3431 0.00000 347 49.3520 0.00000 348 49.4794 0.00000 349 49.6192 0.00000 350 49.6847 0.00000 351 49.7993 0.00000 352 49.7998 0.00000 353 49.9702 0.00000 354 49.9751 0.00000 355 50.1728 0.00000 356 50.3242 0.00000 357 50.4392 0.00000 358 50.6286 0.00000 359 50.7076 0.00000 360 50.8625 0.00000 361 50.9359 0.00000 362 51.0948 0.00000 363 51.3251 0.00000 364 51.4331 0.00000 365 51.4992 0.00000 366 51.6496 0.00000 367 51.7366 0.00000 368 51.7866 0.00000 369 51.8864 0.00000 370 51.9548 0.00000 371 52.1046 0.00000 372 52.1786 0.00000 373 52.2432 0.00000 374 52.3812 0.00000 375 52.4124 0.00000 376 52.4440 0.00000 377 52.7800 0.00000 378 52.8127 0.00000 379 53.0521 0.00000 380 53.2801 0.00000 381 53.3214 0.00000 382 53.3503 0.00000 383 53.4300 0.00000 384 53.5439 0.00000 385 53.6594 0.00000 386 53.8643 0.00000 387 53.9116 0.00000 388 54.0071 0.00000 389 54.2382 0.00000 390 54.2694 0.00000 391 54.3146 0.00000 392 54.4842 0.00000 393 54.6059 0.00000 394 54.6593 0.00000 395 54.7993 0.00000 396 54.8787 0.00000 397 55.0471 0.00000 398 55.0597 0.00000 399 55.1927 0.00000 400 55.3662 0.00000 401 55.3737 0.00000 402 55.5984 0.00000 403 55.7361 0.00000 404 55.7541 0.00000 405 55.7858 0.00000 406 56.0512 0.00000 407 56.2350 0.00000 408 56.3728 0.00000 409 56.4816 0.00000 410 56.4952 0.00000 411 56.5567 0.00000 412 56.7471 0.00000 413 56.8534 0.00000 414 57.2668 0.00000 415 57.3207 0.00000 416 57.3578 0.00000 417 57.4683 0.00000 418 57.5023 0.00000 419 57.5513 0.00000 420 57.6411 0.00000 421 57.8980 0.00000 422 57.9883 0.00000 423 58.1616 0.00000 424 58.2008 0.00000 425 58.3812 0.00000 426 58.4522 0.00000 427 58.4697 0.00000 428 58.6233 0.00000 429 58.8777 0.00000 430 58.9136 0.00000 431 58.9307 0.00000 432 59.0591 0.00000 433 59.4868 0.00000 434 59.5516 0.00000 435 59.6447 0.00000 436 59.7169 0.00000 437 59.8455 0.00000 438 59.9748 0.00000 439 60.0037 0.00000 440 60.1529 0.00000 441 60.2799 0.00000 442 60.6377 0.00000 443 60.7005 0.00000 444 60.7858 0.00000 445 60.8459 0.00000 446 61.0303 0.00000 447 61.2097 0.00000 448 61.2292 0.00000 449 61.4793 0.00000 450 61.6342 0.00000 451 61.7244 0.00000 452 61.9062 0.00000 453 62.1681 0.00000 454 62.2753 0.00000 455 62.4063 0.00000 456 62.5585 0.00000 457 62.6604 0.00000 458 62.7372 0.00000 459 63.0208 0.00000 460 63.1174 0.00000 461 63.1507 0.00000 462 63.3334 0.00000 463 63.6258 0.00000 464 63.7438 0.00000 465 63.7579 0.00000 466 64.0175 0.00000 467 64.2153 0.00000 468 64.2625 0.00000 469 64.4428 0.00000 470 64.6657 0.00000 471 64.8920 0.00000 472 64.9937 0.00000 473 65.0696 0.00000 474 65.3635 0.00000 475 65.5820 0.00000 476 65.8429 0.00000 477 66.1320 0.00000 478 66.7522 0.00000 479 66.9598 0.00000 480 67.9541 0.00000 k-point 10 : 0.4000 0.0000 0.3333 band No. band energies occupation 1 -59.2407 1.00000 2 -59.2407 1.00000 3 -59.2404 1.00000 4 -59.2403 1.00000 5 -33.1984 1.00000 6 -33.1980 1.00000 7 -33.1979 1.00000 8 -33.1973 1.00000 9 -33.1955 1.00000 10 -33.1949 1.00000 11 -33.1937 1.00000 12 -33.1934 1.00000 13 -33.1716 1.00000 14 -33.1707 1.00000 15 -33.1651 1.00000 16 -33.1641 1.00000 17 -16.8617 1.00000 18 -16.8595 1.00000 19 -16.8483 1.00000 20 -16.8424 1.00000 21 -16.8248 1.00000 22 -16.8147 1.00000 23 -16.8084 1.00000 24 -16.7984 1.00000 25 -16.7791 1.00000 26 -16.7774 1.00000 27 -16.7773 1.00000 28 -16.7737 1.00000 29 -16.7711 1.00000 30 -16.7638 1.00000 31 -16.7638 1.00000 32 -16.7570 1.00000 33 -16.7388 1.00000 34 -16.7326 1.00000 35 -16.7315 1.00000 36 -16.7312 1.00000 37 -12.7677 1.00000 38 -12.6242 1.00000 39 -12.3480 1.00000 40 -12.2408 1.00000 41 -12.1737 1.00000 42 -12.0179 1.00000 43 -11.7356 1.00000 44 -11.6578 1.00000 45 -11.6484 1.00000 46 -11.6116 1.00000 47 -11.4803 1.00000 48 -11.4342 1.00000 49 -11.3795 1.00000 50 -11.3629 1.00000 51 -11.3342 1.00000 52 -11.3310 1.00000 53 -4.5258 1.00000 54 -4.4338 1.00000 55 -3.9916 1.00000 56 -3.9203 1.00000 57 -0.1359 1.00000 58 -0.1147 1.00000 59 0.0815 1.00000 60 0.3190 1.00000 61 0.4150 1.00000 62 0.4630 1.00000 63 0.6242 1.00000 64 0.6250 1.00000 65 0.8989 1.00000 66 0.9073 1.00000 67 1.1052 1.00000 68 1.1385 1.00000 69 1.3098 1.00000 70 1.4533 1.00000 71 1.5474 1.00000 72 1.6725 1.00000 73 1.7243 1.00000 74 1.7335 1.00000 75 1.8053 1.00000 76 1.8708 1.00000 77 1.9434 1.00000 78 2.0002 1.00000 79 2.0705 1.00000 80 2.2521 1.00000 81 2.2643 1.00000 82 2.3210 1.00000 83 2.4453 1.00000 84 2.4818 1.00000 85 2.7087 1.00000 86 2.8070 1.00000 87 2.9132 1.00000 88 2.9474 1.00000 89 3.0412 1.00000 90 3.2096 1.00000 91 3.4846 1.00000 92 3.5565 1.00000 93 3.5870 1.00000 94 3.7970 1.00000 95 3.8002 1.00000 96 3.8708 1.00000 97 3.9673 1.00000 98 3.9675 1.00000 99 4.1191 1.00000 100 4.1919 1.00000 101 4.4331 1.00000 102 4.5565 1.00000 103 4.8542 1.00000 104 5.0153 1.00000 105 7.2994 0.00000 106 7.3300 0.00000 107 7.6774 0.00000 108 7.7323 0.00000 109 7.9794 0.00000 110 8.0311 0.00000 111 8.0518 0.00000 112 8.1586 0.00000 113 8.7977 0.00000 114 8.8777 0.00000 115 8.9940 0.00000 116 9.0079 0.00000 117 9.2112 0.00000 118 9.3152 0.00000 119 9.3978 0.00000 120 9.4148 0.00000 121 9.6091 0.00000 122 9.6395 0.00000 123 9.8268 0.00000 124 9.8823 0.00000 125 10.4335 0.00000 126 10.4495 0.00000 127 10.8810 0.00000 128 10.9017 0.00000 129 11.2754 0.00000 130 11.4335 0.00000 131 11.8045 0.00000 132 11.8090 0.00000 133 12.1989 0.00000 134 12.2972 0.00000 135 12.6305 0.00000 136 12.7218 0.00000 137 15.2730 0.00000 138 15.4136 0.00000 139 15.4987 0.00000 140 15.5868 0.00000 141 16.2406 0.00000 142 16.3351 0.00000 143 17.2281 0.00000 144 17.3090 0.00000 145 17.7628 0.00000 146 17.8664 0.00000 147 18.0424 0.00000 148 18.2306 0.00000 149 18.2980 0.00000 150 18.5240 0.00000 151 18.6315 0.00000 152 18.6325 0.00000 153 19.4174 0.00000 154 19.4955 0.00000 155 19.4993 0.00000 156 19.6803 0.00000 157 19.8166 0.00000 158 19.8372 0.00000 159 20.1547 0.00000 160 20.2324 0.00000 161 20.6515 0.00000 162 20.7772 0.00000 163 20.8765 0.00000 164 20.8822 0.00000 165 21.0451 0.00000 166 21.3513 0.00000 167 22.2029 0.00000 168 22.2035 0.00000 169 22.4920 0.00000 170 22.5764 0.00000 171 22.7345 0.00000 172 22.9101 0.00000 173 23.3609 0.00000 174 23.4113 0.00000 175 23.5394 0.00000 176 23.8081 0.00000 177 23.9738 0.00000 178 24.2057 0.00000 179 24.4442 0.00000 180 24.5292 0.00000 181 24.6952 0.00000 182 24.7276 0.00000 183 25.0669 0.00000 184 25.0882 0.00000 185 25.3997 0.00000 186 25.6021 0.00000 187 25.8818 0.00000 188 26.0472 0.00000 189 26.6223 0.00000 190 26.6503 0.00000 191 26.8731 0.00000 192 27.0888 0.00000 193 27.1622 0.00000 194 27.3017 0.00000 195 27.4604 0.00000 196 27.4765 0.00000 197 27.6927 0.00000 198 27.7350 0.00000 199 27.9234 0.00000 200 28.0451 0.00000 201 28.1261 0.00000 202 28.2749 0.00000 203 28.4433 0.00000 204 28.6039 0.00000 205 28.6269 0.00000 206 28.7584 0.00000 207 28.8663 0.00000 208 29.0107 0.00000 209 29.1233 0.00000 210 29.2826 0.00000 211 29.3884 0.00000 212 29.4424 0.00000 213 29.8160 0.00000 214 29.8896 0.00000 215 30.0971 0.00000 216 30.2169 0.00000 217 30.3184 0.00000 218 30.3522 0.00000 219 30.5385 0.00000 220 30.5436 0.00000 221 30.6344 0.00000 222 30.8131 0.00000 223 30.8273 0.00000 224 31.4386 0.00000 225 31.5822 0.00000 226 31.7430 0.00000 227 32.0757 0.00000 228 32.0801 0.00000 229 32.6329 0.00000 230 32.6482 0.00000 231 32.9078 0.00000 232 32.9566 0.00000 233 33.1210 0.00000 234 33.1658 0.00000 235 33.3339 0.00000 236 33.5339 0.00000 237 33.5998 0.00000 238 33.7036 0.00000 239 34.0527 0.00000 240 34.2138 0.00000 241 34.2751 0.00000 242 34.5523 0.00000 243 34.7570 0.00000 244 34.7775 0.00000 245 35.2750 0.00000 246 35.2825 0.00000 247 35.8142 0.00000 248 35.8755 0.00000 249 35.9259 0.00000 250 36.2033 0.00000 251 36.3036 0.00000 252 36.4317 0.00000 253 36.4630 0.00000 254 36.6814 0.00000 255 36.7609 0.00000 256 36.9062 0.00000 257 37.1496 0.00000 258 37.3044 0.00000 259 37.3743 0.00000 260 37.4973 0.00000 261 37.6522 0.00000 262 37.8055 0.00000 263 37.9251 0.00000 264 38.1430 0.00000 265 38.2941 0.00000 266 38.4145 0.00000 267 38.4845 0.00000 268 38.5392 0.00000 269 38.9617 0.00000 270 39.1198 0.00000 271 39.1756 0.00000 272 39.3294 0.00000 273 39.3317 0.00000 274 39.4602 0.00000 275 39.4865 0.00000 276 39.5651 0.00000 277 39.8836 0.00000 278 39.9836 0.00000 279 40.0463 0.00000 280 40.1567 0.00000 281 40.2475 0.00000 282 40.4317 0.00000 283 40.6072 0.00000 284 40.6772 0.00000 285 40.8431 0.00000 286 40.9371 0.00000 287 41.0099 0.00000 288 41.2264 0.00000 289 41.4361 0.00000 290 41.4910 0.00000 291 41.6727 0.00000 292 41.8298 0.00000 293 42.1209 0.00000 294 42.2332 0.00000 295 42.3050 0.00000 296 42.3270 0.00000 297 42.5320 0.00000 298 42.6095 0.00000 299 42.7274 0.00000 300 42.8311 0.00000 301 43.0391 0.00000 302 43.1919 0.00000 303 43.3623 0.00000 304 43.4066 0.00000 305 43.5697 0.00000 306 43.6423 0.00000 307 43.8962 0.00000 308 44.0999 0.00000 309 44.1360 0.00000 310 44.4622 0.00000 311 44.6995 0.00000 312 44.7235 0.00000 313 44.8786 0.00000 314 45.0426 0.00000 315 45.1074 0.00000 316 45.2283 0.00000 317 45.3493 0.00000 318 45.4997 0.00000 319 45.5472 0.00000 320 45.6299 0.00000 321 45.9069 0.00000 322 46.0141 0.00000 323 46.0442 0.00000 324 46.2652 0.00000 325 46.3397 0.00000 326 46.4842 0.00000 327 46.7346 0.00000 328 46.8873 0.00000 329 46.9330 0.00000 330 47.0032 0.00000 331 47.0478 0.00000 332 47.1740 0.00000 333 47.3472 0.00000 334 47.3615 0.00000 335 47.5930 0.00000 336 47.7840 0.00000 337 47.7905 0.00000 338 47.9902 0.00000 339 48.0299 0.00000 340 48.1325 0.00000 341 48.2546 0.00000 342 48.4883 0.00000 343 48.5470 0.00000 344 48.6749 0.00000 345 48.9563 0.00000 346 49.0430 0.00000 347 49.0808 0.00000 348 49.2427 0.00000 349 49.3252 0.00000 350 49.4398 0.00000 351 49.4609 0.00000 352 49.6199 0.00000 353 49.6623 0.00000 354 49.7198 0.00000 355 49.8684 0.00000 356 49.8845 0.00000 357 50.0901 0.00000 358 50.3110 0.00000 359 50.4387 0.00000 360 50.4870 0.00000 361 50.5806 0.00000 362 50.6812 0.00000 363 50.8371 0.00000 364 50.8565 0.00000 365 50.9044 0.00000 366 51.1891 0.00000 367 51.3501 0.00000 368 51.6857 0.00000 369 51.7380 0.00000 370 51.8978 0.00000 371 51.9927 0.00000 372 52.1358 0.00000 373 52.1602 0.00000 374 52.1995 0.00000 375 52.4241 0.00000 376 52.6670 0.00000 377 52.7241 0.00000 378 52.8759 0.00000 379 52.9653 0.00000 380 53.0765 0.00000 381 53.1217 0.00000 382 53.1389 0.00000 383 53.4498 0.00000 384 53.6729 0.00000 385 53.9440 0.00000 386 54.0150 0.00000 387 54.0228 0.00000 388 54.0466 0.00000 389 54.1303 0.00000 390 54.3905 0.00000 391 54.4453 0.00000 392 54.5269 0.00000 393 54.6655 0.00000 394 54.9745 0.00000 395 55.0097 0.00000 396 55.1759 0.00000 397 55.2405 0.00000 398 55.2942 0.00000 399 55.6627 0.00000 400 55.6954 0.00000 401 55.8255 0.00000 402 55.8458 0.00000 403 56.1402 0.00000 404 56.2197 0.00000 405 56.3259 0.00000 406 56.3510 0.00000 407 56.4944 0.00000 408 56.5458 0.00000 409 56.7771 0.00000 410 56.8661 0.00000 411 57.0000 0.00000 412 57.0594 0.00000 413 57.2493 0.00000 414 57.2973 0.00000 415 57.3745 0.00000 416 57.4095 0.00000 417 57.6043 0.00000 418 57.7978 0.00000 419 57.9607 0.00000 420 58.1986 0.00000 421 58.2718 0.00000 422 58.3344 0.00000 423 58.4202 0.00000 424 58.4835 0.00000 425 58.6950 0.00000 426 58.7255 0.00000 427 58.7680 0.00000 428 58.9270 0.00000 429 59.0940 0.00000 430 59.2163 0.00000 431 59.3076 0.00000 432 59.5123 0.00000 433 59.5590 0.00000 434 59.7329 0.00000 435 59.9003 0.00000 436 59.9911 0.00000 437 60.0149 0.00000 438 60.1485 0.00000 439 60.3458 0.00000 440 60.4077 0.00000 441 60.6366 0.00000 442 60.7244 0.00000 443 60.8903 0.00000 444 61.0902 0.00000 445 61.1574 0.00000 446 61.3721 0.00000 447 61.4348 0.00000 448 61.6501 0.00000 449 61.7327 0.00000 450 61.8311 0.00000 451 61.8782 0.00000 452 62.0513 0.00000 453 62.1296 0.00000 454 62.3426 0.00000 455 62.4208 0.00000 456 62.5097 0.00000 457 62.6183 0.00000 458 62.7908 0.00000 459 62.9489 0.00000 460 63.3205 0.00000 461 63.5181 0.00000 462 63.5227 0.00000 463 63.7291 0.00000 464 63.8575 0.00000 465 64.1134 0.00000 466 64.2313 0.00000 467 64.3784 0.00000 468 64.5395 0.00000 469 64.7019 0.00000 470 64.8813 0.00000 471 64.8889 0.00000 472 65.2215 0.00000 473 65.3706 0.00000 474 65.5264 0.00000 475 65.8154 0.00000 476 65.9522 0.00000 477 66.2642 0.00000 478 66.5239 0.00000 479 66.6667 0.00000 480 67.2366 0.00000 k-point 11 : 0.2000 0.2000 0.3333 band No. band energies occupation 1 -59.2407 1.00000 2 -59.2407 1.00000 3 -59.2404 1.00000 4 -59.2401 1.00000 5 -33.1985 1.00000 6 -33.1984 1.00000 7 -33.1977 1.00000 8 -33.1975 1.00000 9 -33.1946 1.00000 10 -33.1943 1.00000 11 -33.1937 1.00000 12 -33.1935 1.00000 13 -33.1722 1.00000 14 -33.1706 1.00000 15 -33.1654 1.00000 16 -33.1635 1.00000 17 -16.8635 1.00000 18 -16.8583 1.00000 19 -16.8479 1.00000 20 -16.8383 1.00000 21 -16.8346 1.00000 22 -16.8209 1.00000 23 -16.8135 1.00000 24 -16.7944 1.00000 25 -16.7841 1.00000 26 -16.7768 1.00000 27 -16.7752 1.00000 28 -16.7740 1.00000 29 -16.7684 1.00000 30 -16.7580 1.00000 31 -16.7580 1.00000 32 -16.7523 1.00000 33 -16.7417 1.00000 34 -16.7383 1.00000 35 -16.7311 1.00000 36 -16.7307 1.00000 37 -12.9680 1.00000 38 -12.8106 1.00000 39 -12.3087 1.00000 40 -12.0829 1.00000 41 -11.9094 1.00000 42 -11.8708 1.00000 43 -11.8212 1.00000 44 -11.7974 1.00000 45 -11.5556 1.00000 46 -11.5293 1.00000 47 -11.4806 1.00000 48 -11.4691 1.00000 49 -11.4423 1.00000 50 -11.3949 1.00000 51 -11.3324 1.00000 52 -11.3122 1.00000 53 -4.5922 1.00000 54 -4.4143 1.00000 55 -3.9992 1.00000 56 -3.8632 1.00000 57 -0.1117 1.00000 58 -0.0812 1.00000 59 0.1041 1.00000 60 0.1337 1.00000 61 0.3320 1.00000 62 0.3915 1.00000 63 0.5671 1.00000 64 0.6087 1.00000 65 0.8831 1.00000 66 0.9045 1.00000 67 1.0996 1.00000 68 1.2424 1.00000 69 1.4098 1.00000 70 1.5875 1.00000 71 1.6032 1.00000 72 1.7163 1.00000 73 1.7179 1.00000 74 1.7792 1.00000 75 1.8411 1.00000 76 1.8773 1.00000 77 1.9428 1.00000 78 1.9442 1.00000 79 2.0108 1.00000 80 2.1408 1.00000 81 2.2275 1.00000 82 2.2392 1.00000 83 2.3588 1.00000 84 2.4941 1.00000 85 2.6263 1.00000 86 2.6608 1.00000 87 2.9041 1.00000 88 3.1228 1.00000 89 3.2689 1.00000 90 3.2848 1.00000 91 3.3373 1.00000 92 3.4832 1.00000 93 3.5133 1.00000 94 3.6279 1.00000 95 3.9394 1.00000 96 4.0321 1.00000 97 4.0812 1.00000 98 4.1604 1.00000 99 4.1720 1.00000 100 4.2780 1.00000 101 4.3557 1.00000 102 4.4223 1.00000 103 4.6277 1.00000 104 4.7533 1.00000 105 7.5613 0.00000 106 7.5990 0.00000 107 7.7370 0.00000 108 7.8152 0.00000 109 7.9966 0.00000 110 8.0021 0.00000 111 8.1762 0.00000 112 8.2628 0.00000 113 8.6680 0.00000 114 8.7972 0.00000 115 8.9884 0.00000 116 8.9940 0.00000 117 9.2307 0.00000 118 9.2687 0.00000 119 9.4857 0.00000 120 9.6220 0.00000 121 9.6570 0.00000 122 9.7158 0.00000 123 9.7548 0.00000 124 9.7766 0.00000 125 10.3727 0.00000 126 10.4340 0.00000 127 10.7533 0.00000 128 10.7752 0.00000 129 11.4986 0.00000 130 11.5525 0.00000 131 11.6917 0.00000 132 11.7898 0.00000 133 12.1422 0.00000 134 12.3078 0.00000 135 12.4096 0.00000 136 12.6174 0.00000 137 14.8271 0.00000 138 15.2363 0.00000 139 15.6370 0.00000 140 15.8271 0.00000 141 16.1155 0.00000 142 16.2022 0.00000 143 16.3249 0.00000 144 16.4308 0.00000 145 17.8430 0.00000 146 17.9842 0.00000 147 18.2137 0.00000 148 18.3276 0.00000 149 18.5501 0.00000 150 18.5985 0.00000 151 18.9091 0.00000 152 19.0044 0.00000 153 19.3811 0.00000 154 19.5399 0.00000 155 19.7550 0.00000 156 19.7571 0.00000 157 20.0519 0.00000 158 20.2506 0.00000 159 20.4369 0.00000 160 20.5165 0.00000 161 20.9558 0.00000 162 20.9902 0.00000 163 21.1330 0.00000 164 21.4078 0.00000 165 21.5716 0.00000 166 21.7410 0.00000 167 21.9601 0.00000 168 22.0698 0.00000 169 22.3255 0.00000 170 22.3886 0.00000 171 22.6704 0.00000 172 22.8992 0.00000 173 23.0915 0.00000 174 23.1855 0.00000 175 23.4337 0.00000 176 23.4827 0.00000 177 23.9158 0.00000 178 23.9267 0.00000 179 24.0725 0.00000 180 24.2991 0.00000 181 24.5857 0.00000 182 24.6314 0.00000 183 25.0890 0.00000 184 25.5560 0.00000 185 25.6016 0.00000 186 25.6824 0.00000 187 25.9144 0.00000 188 26.1273 0.00000 189 26.4513 0.00000 190 26.5696 0.00000 191 26.6592 0.00000 192 27.0218 0.00000 193 27.2662 0.00000 194 27.3205 0.00000 195 27.3585 0.00000 196 27.4699 0.00000 197 27.6113 0.00000 198 27.8554 0.00000 199 27.8858 0.00000 200 27.9735 0.00000 201 28.0379 0.00000 202 28.2818 0.00000 203 28.2937 0.00000 204 28.4820 0.00000 205 28.6389 0.00000 206 28.7362 0.00000 207 28.7959 0.00000 208 28.9052 0.00000 209 29.3724 0.00000 210 29.5605 0.00000 211 29.5756 0.00000 212 29.7057 0.00000 213 29.7173 0.00000 214 29.9960 0.00000 215 30.0809 0.00000 216 30.1052 0.00000 217 30.2283 0.00000 218 30.2924 0.00000 219 30.3540 0.00000 220 30.6215 0.00000 221 30.6524 0.00000 222 31.0164 0.00000 223 31.0641 0.00000 224 31.3140 0.00000 225 31.6112 0.00000 226 31.7612 0.00000 227 31.9919 0.00000 228 32.1237 0.00000 229 32.4069 0.00000 230 32.6057 0.00000 231 32.6860 0.00000 232 32.8246 0.00000 233 32.9606 0.00000 234 33.0719 0.00000 235 33.2927 0.00000 236 33.4817 0.00000 237 33.7651 0.00000 238 34.0159 0.00000 239 34.0240 0.00000 240 34.1270 0.00000 241 34.5503 0.00000 242 34.5950 0.00000 243 34.6722 0.00000 244 34.9331 0.00000 245 35.0491 0.00000 246 35.1265 0.00000 247 35.3374 0.00000 248 35.5595 0.00000 249 35.6367 0.00000 250 35.8204 0.00000 251 36.0485 0.00000 252 36.1054 0.00000 253 36.2167 0.00000 254 36.3591 0.00000 255 36.5445 0.00000 256 36.6801 0.00000 257 36.8961 0.00000 258 36.9639 0.00000 259 37.0023 0.00000 260 37.3409 0.00000 261 37.4131 0.00000 262 37.7781 0.00000 263 37.8168 0.00000 264 37.9996 0.00000 265 38.2288 0.00000 266 38.4321 0.00000 267 38.5920 0.00000 268 38.6851 0.00000 269 38.7020 0.00000 270 38.7488 0.00000 271 39.0330 0.00000 272 39.1189 0.00000 273 39.4084 0.00000 274 39.5917 0.00000 275 39.6861 0.00000 276 39.7178 0.00000 277 39.8893 0.00000 278 39.8908 0.00000 279 40.2568 0.00000 280 40.2762 0.00000 281 40.3888 0.00000 282 40.4499 0.00000 283 40.5319 0.00000 284 40.9018 0.00000 285 41.1435 0.00000 286 41.3300 0.00000 287 41.5421 0.00000 288 41.6110 0.00000 289 41.6502 0.00000 290 41.9792 0.00000 291 42.0356 0.00000 292 42.1017 0.00000 293 42.2645 0.00000 294 42.3619 0.00000 295 42.5126 0.00000 296 42.6212 0.00000 297 42.7814 0.00000 298 43.0187 0.00000 299 43.0720 0.00000 300 43.1094 0.00000 301 43.2185 0.00000 302 43.3511 0.00000 303 43.4318 0.00000 304 43.6256 0.00000 305 43.6458 0.00000 306 43.7883 0.00000 307 43.9766 0.00000 308 44.1933 0.00000 309 44.3007 0.00000 310 44.4307 0.00000 311 44.4543 0.00000 312 44.6745 0.00000 313 44.7343 0.00000 314 44.7794 0.00000 315 45.0435 0.00000 316 45.0583 0.00000 317 45.1898 0.00000 318 45.2501 0.00000 319 45.3762 0.00000 320 45.4735 0.00000 321 45.7914 0.00000 322 45.8998 0.00000 323 46.0901 0.00000 324 46.2203 0.00000 325 46.3226 0.00000 326 46.4916 0.00000 327 46.7258 0.00000 328 46.7388 0.00000 329 46.7826 0.00000 330 46.8937 0.00000 331 47.0818 0.00000 332 47.2402 0.00000 333 47.2724 0.00000 334 47.4431 0.00000 335 47.5775 0.00000 336 47.8152 0.00000 337 47.9935 0.00000 338 48.1740 0.00000 339 48.2264 0.00000 340 48.2745 0.00000 341 48.4719 0.00000 342 48.5777 0.00000 343 48.9216 0.00000 344 48.9241 0.00000 345 49.0068 0.00000 346 49.1303 0.00000 347 49.2792 0.00000 348 49.3015 0.00000 349 49.4113 0.00000 350 49.4790 0.00000 351 49.6204 0.00000 352 49.8800 0.00000 353 49.9919 0.00000 354 50.0338 0.00000 355 50.1862 0.00000 356 50.3381 0.00000 357 50.5145 0.00000 358 50.5486 0.00000 359 50.6320 0.00000 360 50.6380 0.00000 361 50.7913 0.00000 362 50.8881 0.00000 363 51.0234 0.00000 364 51.3072 0.00000 365 51.3701 0.00000 366 51.6310 0.00000 367 51.6866 0.00000 368 51.8271 0.00000 369 51.8796 0.00000 370 52.0532 0.00000 371 52.1090 0.00000 372 52.2897 0.00000 373 52.3309 0.00000 374 52.4129 0.00000 375 52.4648 0.00000 376 52.8184 0.00000 377 52.8625 0.00000 378 52.9648 0.00000 379 52.9941 0.00000 380 53.2010 0.00000 381 53.2652 0.00000 382 53.4023 0.00000 383 53.4493 0.00000 384 53.6146 0.00000 385 53.6237 0.00000 386 53.8152 0.00000 387 53.9076 0.00000 388 53.9591 0.00000 389 53.9951 0.00000 390 54.1060 0.00000 391 54.2873 0.00000 392 54.4201 0.00000 393 54.4675 0.00000 394 54.5700 0.00000 395 54.7580 0.00000 396 54.7880 0.00000 397 55.0001 0.00000 398 55.3624 0.00000 399 55.3805 0.00000 400 55.4634 0.00000 401 55.4664 0.00000 402 55.5027 0.00000 403 55.5186 0.00000 404 55.7459 0.00000 405 55.8127 0.00000 406 56.0524 0.00000 407 56.1675 0.00000 408 56.3141 0.00000 409 56.4692 0.00000 410 56.5493 0.00000 411 56.6261 0.00000 412 56.6507 0.00000 413 56.9385 0.00000 414 57.1709 0.00000 415 57.1933 0.00000 416 57.2143 0.00000 417 57.3320 0.00000 418 57.6197 0.00000 419 57.6681 0.00000 420 57.8098 0.00000 421 57.9402 0.00000 422 58.1254 0.00000 423 58.1423 0.00000 424 58.1811 0.00000 425 58.3805 0.00000 426 58.6475 0.00000 427 58.7384 0.00000 428 59.0166 0.00000 429 59.0884 0.00000 430 59.1039 0.00000 431 59.2662 0.00000 432 59.4751 0.00000 433 59.5240 0.00000 434 59.6416 0.00000 435 59.7286 0.00000 436 59.9239 0.00000 437 60.0194 0.00000 438 60.3981 0.00000 439 60.4332 0.00000 440 60.5726 0.00000 441 60.6199 0.00000 442 60.7817 0.00000 443 60.8112 0.00000 444 60.9217 0.00000 445 61.1152 0.00000 446 61.1715 0.00000 447 61.4446 0.00000 448 61.5115 0.00000 449 61.6083 0.00000 450 61.7131 0.00000 451 61.9917 0.00000 452 62.0904 0.00000 453 62.2450 0.00000 454 62.3571 0.00000 455 62.4859 0.00000 456 62.6424 0.00000 457 62.7191 0.00000 458 62.8723 0.00000 459 62.9702 0.00000 460 63.1386 0.00000 461 63.4085 0.00000 462 63.4548 0.00000 463 63.5400 0.00000 464 63.6198 0.00000 465 63.7508 0.00000 466 63.9634 0.00000 467 64.1625 0.00000 468 64.3298 0.00000 469 64.4216 0.00000 470 64.6842 0.00000 471 64.9494 0.00000 472 65.1921 0.00000 473 65.2322 0.00000 474 65.4175 0.00000 475 65.6317 0.00000 476 65.9229 0.00000 477 66.4335 0.00000 478 67.0222 0.00000 479 67.5256 0.00000 480 67.7226 0.00000 k-point 12 : 0.4000 0.2000 0.3333 band No. band energies occupation 1 -59.2406 1.00000 2 -59.2406 1.00000 3 -59.2404 1.00000 4 -59.2403 1.00000 5 -33.1982 1.00000 6 -33.1978 1.00000 7 -33.1977 1.00000 8 -33.1971 1.00000 9 -33.1956 1.00000 10 -33.1951 1.00000 11 -33.1942 1.00000 12 -33.1939 1.00000 13 -33.1708 1.00000 14 -33.1700 1.00000 15 -33.1655 1.00000 16 -33.1645 1.00000 17 -16.8657 1.00000 18 -16.8589 1.00000 19 -16.8529 1.00000 20 -16.8411 1.00000 21 -16.8270 1.00000 22 -16.8195 1.00000 23 -16.8012 1.00000 24 -16.7918 1.00000 25 -16.7835 1.00000 26 -16.7792 1.00000 27 -16.7759 1.00000 28 -16.7745 1.00000 29 -16.7691 1.00000 30 -16.7634 1.00000 31 -16.7618 1.00000 32 -16.7536 1.00000 33 -16.7441 1.00000 34 -16.7386 1.00000 35 -16.7329 1.00000 36 -16.7307 1.00000 37 -12.6763 1.00000 38 -12.5387 1.00000 39 -12.2599 1.00000 40 -12.1596 1.00000 41 -12.1078 1.00000 42 -11.9508 1.00000 43 -11.7904 1.00000 44 -11.7661 1.00000 45 -11.6807 1.00000 46 -11.6143 1.00000 47 -11.5467 1.00000 48 -11.5151 1.00000 49 -11.4500 1.00000 50 -11.4176 1.00000 51 -11.3654 1.00000 52 -11.3629 1.00000 53 -4.4668 1.00000 54 -4.3716 1.00000 55 -4.0192 1.00000 56 -3.9425 1.00000 57 -0.1740 1.00000 58 -0.0586 1.00000 59 0.0457 1.00000 60 0.1225 1.00000 61 0.3105 1.00000 62 0.4474 1.00000 63 0.5458 1.00000 64 0.6152 1.00000 65 0.6619 1.00000 66 1.0235 1.00000 67 1.3078 1.00000 68 1.3642 1.00000 69 1.4476 1.00000 70 1.5528 1.00000 71 1.5677 1.00000 72 1.5925 1.00000 73 1.6355 1.00000 74 1.7023 1.00000 75 1.8375 1.00000 76 1.8797 1.00000 77 1.9819 1.00000 78 2.0319 1.00000 79 2.0905 1.00000 80 2.1274 1.00000 81 2.3519 1.00000 82 2.3855 1.00000 83 2.4239 1.00000 84 2.4867 1.00000 85 2.4994 1.00000 86 2.6565 1.00000 87 2.9203 1.00000 88 3.1330 1.00000 89 3.1521 1.00000 90 3.2358 1.00000 91 3.4560 1.00000 92 3.5929 1.00000 93 3.6505 1.00000 94 3.8280 1.00000 95 3.8526 1.00000 96 3.8925 1.00000 97 3.9052 1.00000 98 4.0026 1.00000 99 4.0142 1.00000 100 4.0429 1.00000 101 4.5249 1.00000 102 4.5557 1.00000 103 4.9254 1.00000 104 5.0855 1.00000 105 7.3795 0.00000 106 7.4579 0.00000 107 7.7042 0.00000 108 7.7411 0.00000 109 7.9599 0.00000 110 8.0576 0.00000 111 8.1209 0.00000 112 8.1842 0.00000 113 8.5773 0.00000 114 8.7109 0.00000 115 8.8200 0.00000 116 8.9275 0.00000 117 9.2440 0.00000 118 9.3722 0.00000 119 9.3831 0.00000 120 9.4226 0.00000 121 9.5990 0.00000 122 9.6985 0.00000 123 9.7028 0.00000 124 9.7379 0.00000 125 10.3981 0.00000 126 10.6605 0.00000 127 10.9269 0.00000 128 10.9515 0.00000 129 11.3688 0.00000 130 11.3841 0.00000 131 11.7624 0.00000 132 11.8267 0.00000 133 12.2449 0.00000 134 12.3163 0.00000 135 12.5761 0.00000 136 12.6735 0.00000 137 15.3315 0.00000 138 15.5193 0.00000 139 15.9205 0.00000 140 15.9544 0.00000 141 16.2999 0.00000 142 16.5133 0.00000 143 16.7463 0.00000 144 16.9070 0.00000 145 17.5386 0.00000 146 17.7789 0.00000 147 17.9817 0.00000 148 18.1469 0.00000 149 18.4086 0.00000 150 18.6022 0.00000 151 18.8306 0.00000 152 18.8675 0.00000 153 19.2577 0.00000 154 19.2846 0.00000 155 19.7069 0.00000 156 19.7909 0.00000 157 19.8723 0.00000 158 20.1354 0.00000 159 20.3214 0.00000 160 20.3330 0.00000 161 20.7068 0.00000 162 20.8125 0.00000 163 20.9267 0.00000 164 20.9548 0.00000 165 21.2842 0.00000 166 21.2984 0.00000 167 21.4342 0.00000 168 21.8697 0.00000 169 22.0776 0.00000 170 22.1247 0.00000 171 22.2758 0.00000 172 22.3215 0.00000 173 23.2589 0.00000 174 23.4204 0.00000 175 23.5462 0.00000 176 23.5853 0.00000 177 23.7188 0.00000 178 23.9133 0.00000 179 24.3303 0.00000 180 24.3343 0.00000 181 24.5873 0.00000 182 24.6318 0.00000 183 25.6726 0.00000 184 25.7657 0.00000 185 25.8180 0.00000 186 26.0670 0.00000 187 26.2238 0.00000 188 26.2616 0.00000 189 26.3208 0.00000 190 26.4552 0.00000 191 26.9364 0.00000 192 26.9650 0.00000 193 27.0238 0.00000 194 27.1807 0.00000 195 27.4593 0.00000 196 27.4596 0.00000 197 27.7298 0.00000 198 27.7699 0.00000 199 27.8075 0.00000 200 27.9248 0.00000 201 27.9423 0.00000 202 28.0013 0.00000 203 28.1469 0.00000 204 28.3452 0.00000 205 28.7594 0.00000 206 28.8411 0.00000 207 28.9672 0.00000 208 29.0747 0.00000 209 29.1342 0.00000 210 29.3249 0.00000 211 29.5234 0.00000 212 29.7559 0.00000 213 29.9266 0.00000 214 30.0498 0.00000 215 30.0878 0.00000 216 30.1554 0.00000 217 30.4026 0.00000 218 30.5860 0.00000 219 30.6443 0.00000 220 30.7590 0.00000 221 30.8829 0.00000 222 31.0863 0.00000 223 31.2783 0.00000 224 31.4429 0.00000 225 31.6293 0.00000 226 31.8494 0.00000 227 32.0061 0.00000 228 32.0128 0.00000 229 32.4887 0.00000 230 32.5339 0.00000 231 32.8030 0.00000 232 32.8971 0.00000 233 33.1013 0.00000 234 33.1581 0.00000 235 33.2794 0.00000 236 33.3562 0.00000 237 33.7255 0.00000 238 33.9137 0.00000 239 34.1010 0.00000 240 34.2001 0.00000 241 34.2129 0.00000 242 34.5463 0.00000 243 34.8119 0.00000 244 35.0196 0.00000 245 35.3342 0.00000 246 35.6715 0.00000 247 35.7236 0.00000 248 35.8675 0.00000 249 36.0691 0.00000 250 36.2101 0.00000 251 36.5614 0.00000 252 36.6436 0.00000 253 36.6749 0.00000 254 36.8628 0.00000 255 36.8745 0.00000 256 36.9428 0.00000 257 37.3837 0.00000 258 37.4143 0.00000 259 37.4499 0.00000 260 37.5652 0.00000 261 37.6576 0.00000 262 37.6822 0.00000 263 37.7781 0.00000 264 38.0628 0.00000 265 38.1336 0.00000 266 38.2378 0.00000 267 38.3724 0.00000 268 38.6759 0.00000 269 38.7810 0.00000 270 39.0595 0.00000 271 39.1059 0.00000 272 39.1094 0.00000 273 39.4683 0.00000 274 39.4778 0.00000 275 39.7151 0.00000 276 39.7210 0.00000 277 39.9656 0.00000 278 40.1134 0.00000 279 40.1714 0.00000 280 40.2650 0.00000 281 40.4798 0.00000 282 40.5803 0.00000 283 40.6240 0.00000 284 40.8254 0.00000 285 40.9301 0.00000 286 41.1093 0.00000 287 41.1754 0.00000 288 41.3044 0.00000 289 41.3922 0.00000 290 41.7079 0.00000 291 41.7320 0.00000 292 41.8676 0.00000 293 42.1416 0.00000 294 42.3467 0.00000 295 42.3932 0.00000 296 42.4744 0.00000 297 42.5015 0.00000 298 42.9160 0.00000 299 43.1131 0.00000 300 43.2951 0.00000 301 43.3015 0.00000 302 43.3719 0.00000 303 43.4453 0.00000 304 43.5120 0.00000 305 43.5201 0.00000 306 43.6688 0.00000 307 43.7261 0.00000 308 43.8427 0.00000 309 44.1716 0.00000 310 44.1871 0.00000 311 44.3426 0.00000 312 44.4570 0.00000 313 44.4960 0.00000 314 44.8127 0.00000 315 44.9112 0.00000 316 45.1303 0.00000 317 45.1840 0.00000 318 45.2913 0.00000 319 45.4396 0.00000 320 45.5361 0.00000 321 45.6597 0.00000 322 45.8149 0.00000 323 45.8821 0.00000 324 46.1807 0.00000 325 46.2689 0.00000 326 46.4145 0.00000 327 46.4636 0.00000 328 46.7313 0.00000 329 46.8238 0.00000 330 46.8898 0.00000 331 46.9143 0.00000 332 47.0050 0.00000 333 47.2362 0.00000 334 47.2849 0.00000 335 47.5720 0.00000 336 47.6413 0.00000 337 47.8482 0.00000 338 47.9373 0.00000 339 47.9969 0.00000 340 48.0673 0.00000 341 48.1853 0.00000 342 48.2873 0.00000 343 48.2901 0.00000 344 48.5322 0.00000 345 48.6788 0.00000 346 48.7841 0.00000 347 48.9763 0.00000 348 49.0099 0.00000 349 49.0912 0.00000 350 49.2928 0.00000 351 49.3475 0.00000 352 49.3932 0.00000 353 49.5037 0.00000 354 49.5386 0.00000 355 49.6394 0.00000 356 49.8181 0.00000 357 49.9829 0.00000 358 50.0087 0.00000 359 50.1741 0.00000 360 50.4087 0.00000 361 50.4453 0.00000 362 50.5228 0.00000 363 50.6137 0.00000 364 50.9747 0.00000 365 51.1709 0.00000 366 51.2275 0.00000 367 51.2525 0.00000 368 51.4247 0.00000 369 51.6531 0.00000 370 51.8398 0.00000 371 51.8988 0.00000 372 52.2518 0.00000 373 52.4817 0.00000 374 52.5173 0.00000 375 52.5517 0.00000 376 52.7036 0.00000 377 52.7500 0.00000 378 52.8661 0.00000 379 53.0044 0.00000 380 53.0193 0.00000 381 53.2939 0.00000 382 53.3417 0.00000 383 53.4363 0.00000 384 53.5167 0.00000 385 53.6728 0.00000 386 53.9682 0.00000 387 54.0237 0.00000 388 54.0780 0.00000 389 54.0829 0.00000 390 54.2721 0.00000 391 54.4662 0.00000 392 54.5017 0.00000 393 54.7150 0.00000 394 54.7827 0.00000 395 54.9632 0.00000 396 55.0415 0.00000 397 55.1704 0.00000 398 55.3120 0.00000 399 55.4339 0.00000 400 55.5930 0.00000 401 55.6007 0.00000 402 55.6538 0.00000 403 55.8189 0.00000 404 55.8276 0.00000 405 55.9480 0.00000 406 56.0309 0.00000 407 56.0711 0.00000 408 56.2687 0.00000 409 56.2943 0.00000 410 56.4661 0.00000 411 56.6728 0.00000 412 56.8907 0.00000 413 56.9131 0.00000 414 57.0927 0.00000 415 57.1782 0.00000 416 57.3840 0.00000 417 57.6146 0.00000 418 57.7239 0.00000 419 58.0266 0.00000 420 58.0767 0.00000 421 58.1934 0.00000 422 58.2193 0.00000 423 58.3587 0.00000 424 58.7290 0.00000 425 58.7881 0.00000 426 58.8898 0.00000 427 58.9629 0.00000 428 59.0666 0.00000 429 59.1474 0.00000 430 59.2457 0.00000 431 59.4683 0.00000 432 59.5285 0.00000 433 59.7991 0.00000 434 59.9150 0.00000 435 60.0157 0.00000 436 60.0397 0.00000 437 60.1847 0.00000 438 60.3554 0.00000 439 60.4142 0.00000 440 60.5231 0.00000 441 60.6322 0.00000 442 60.8504 0.00000 443 61.0804 0.00000 444 61.1547 0.00000 445 61.2260 0.00000 446 61.3000 0.00000 447 61.4843 0.00000 448 61.6842 0.00000 449 61.7203 0.00000 450 61.8806 0.00000 451 61.9008 0.00000 452 62.0742 0.00000 453 62.2602 0.00000 454 62.3437 0.00000 455 62.4611 0.00000 456 62.7673 0.00000 457 62.8684 0.00000 458 62.9978 0.00000 459 63.2433 0.00000 460 63.3276 0.00000 461 63.4439 0.00000 462 63.7106 0.00000 463 63.9621 0.00000 464 64.0852 0.00000 465 64.1991 0.00000 466 64.2432 0.00000 467 64.3841 0.00000 468 64.6220 0.00000 469 64.8185 0.00000 470 64.8189 0.00000 471 65.1219 0.00000 472 65.3432 0.00000 473 65.6376 0.00000 474 65.8333 0.00000 475 65.9673 0.00000 476 66.1953 0.00000 477 66.6809 0.00000 478 66.8884 0.00000 479 67.4377 0.00000 480 68.2854 0.00000 k-point 13 : -0.4000 0.2000 -0.3333 band No. band energies occupation 1 -59.2406 1.00000 2 -59.2406 1.00000 3 -59.2404 1.00000 4 -59.2403 1.00000 5 -33.1982 1.00000 6 -33.1977 1.00000 7 -33.1977 1.00000 8 -33.1971 1.00000 9 -33.1956 1.00000 10 -33.1951 1.00000 11 -33.1942 1.00000 12 -33.1939 1.00000 13 -33.1708 1.00000 14 -33.1700 1.00000 15 -33.1655 1.00000 16 -33.1646 1.00000 17 -16.8638 1.00000 18 -16.8632 1.00000 19 -16.8465 1.00000 20 -16.8460 1.00000 21 -16.8279 1.00000 22 -16.8164 1.00000 23 -16.8004 1.00000 24 -16.7955 1.00000 25 -16.7824 1.00000 26 -16.7777 1.00000 27 -16.7757 1.00000 28 -16.7757 1.00000 29 -16.7688 1.00000 30 -16.7671 1.00000 31 -16.7596 1.00000 32 -16.7511 1.00000 33 -16.7458 1.00000 34 -16.7378 1.00000 35 -16.7324 1.00000 36 -16.7317 1.00000 37 -12.6674 1.00000 38 -12.5329 1.00000 39 -12.2850 1.00000 40 -12.1791 1.00000 41 -12.1006 1.00000 42 -11.9685 1.00000 43 -11.7548 1.00000 44 -11.7321 1.00000 45 -11.6597 1.00000 46 -11.6325 1.00000 47 -11.5717 1.00000 48 -11.5111 1.00000 49 -11.4482 1.00000 50 -11.4189 1.00000 51 -11.3710 1.00000 52 -11.3693 1.00000 53 -4.4629 1.00000 54 -4.3814 1.00000 55 -4.0109 1.00000 56 -3.9458 1.00000 57 -0.1080 1.00000 58 -0.0984 1.00000 59 0.0488 1.00000 60 0.1249 1.00000 61 0.2798 1.00000 62 0.3957 1.00000 63 0.5683 1.00000 64 0.6182 1.00000 65 0.8859 1.00000 66 1.0263 1.00000 67 1.0683 1.00000 68 1.1629 1.00000 69 1.4066 1.00000 70 1.4673 1.00000 71 1.5923 1.00000 72 1.6323 1.00000 73 1.7549 1.00000 74 1.7715 1.00000 75 1.8884 1.00000 76 1.9535 1.00000 77 1.9923 1.00000 78 2.0298 1.00000 79 2.0652 1.00000 80 2.1269 1.00000 81 2.2728 1.00000 82 2.3303 1.00000 83 2.4862 1.00000 84 2.6056 1.00000 85 2.6980 1.00000 86 2.7091 1.00000 87 2.9270 1.00000 88 3.0693 1.00000 89 3.1811 1.00000 90 3.2094 1.00000 91 3.4164 1.00000 92 3.4446 1.00000 93 3.5043 1.00000 94 3.6418 1.00000 95 3.7666 1.00000 96 3.8477 1.00000 97 3.8720 1.00000 98 4.0117 1.00000 99 4.2144 1.00000 100 4.3139 1.00000 101 4.4301 1.00000 102 4.5995 1.00000 103 4.9420 1.00000 104 5.0920 1.00000 105 7.3233 0.00000 106 7.3706 0.00000 107 7.8212 0.00000 108 7.9070 0.00000 109 7.9671 0.00000 110 8.0050 0.00000 111 8.1667 0.00000 112 8.2224 0.00000 113 8.5808 0.00000 114 8.5971 0.00000 115 8.8923 0.00000 116 8.9773 0.00000 117 9.1241 0.00000 118 9.3063 0.00000 119 9.3670 0.00000 120 9.4267 0.00000 121 9.5731 0.00000 122 9.5807 0.00000 123 9.6813 0.00000 124 9.7087 0.00000 125 10.3962 0.00000 126 10.6455 0.00000 127 11.1173 0.00000 128 11.1438 0.00000 129 11.3044 0.00000 130 11.3824 0.00000 131 11.7279 0.00000 132 11.8844 0.00000 133 12.1679 0.00000 134 12.2427 0.00000 135 12.6364 0.00000 136 12.6375 0.00000 137 15.5925 0.00000 138 15.6515 0.00000 139 15.8481 0.00000 140 15.8719 0.00000 141 15.9768 0.00000 142 16.1274 0.00000 143 16.9953 0.00000 144 17.1608 0.00000 145 17.3464 0.00000 146 17.5387 0.00000 147 18.2056 0.00000 148 18.2521 0.00000 149 18.8229 0.00000 150 18.9066 0.00000 151 18.9687 0.00000 152 19.0536 0.00000 153 19.0738 0.00000 154 19.2536 0.00000 155 19.3975 0.00000 156 19.5505 0.00000 157 19.7338 0.00000 158 19.8989 0.00000 159 20.0811 0.00000 160 20.2359 0.00000 161 20.5247 0.00000 162 20.6792 0.00000 163 21.0986 0.00000 164 21.1235 0.00000 165 21.3469 0.00000 166 21.4563 0.00000 167 21.5828 0.00000 168 21.9331 0.00000 169 22.1361 0.00000 170 22.1742 0.00000 171 22.5667 0.00000 172 22.9196 0.00000 173 23.0759 0.00000 174 23.0940 0.00000 175 23.3574 0.00000 176 23.4434 0.00000 177 23.5737 0.00000 178 24.0011 0.00000 179 24.0073 0.00000 180 24.2167 0.00000 181 24.7297 0.00000 182 24.8955 0.00000 183 25.1581 0.00000 184 25.5905 0.00000 185 25.8364 0.00000 186 26.1422 0.00000 187 26.2142 0.00000 188 26.2206 0.00000 189 26.4820 0.00000 190 26.6999 0.00000 191 26.7597 0.00000 192 26.9346 0.00000 193 27.2698 0.00000 194 27.2706 0.00000 195 27.3625 0.00000 196 27.4548 0.00000 197 27.5331 0.00000 198 27.7601 0.00000 199 27.9576 0.00000 200 28.0611 0.00000 201 28.2259 0.00000 202 28.2805 0.00000 203 28.4545 0.00000 204 28.4681 0.00000 205 28.5977 0.00000 206 28.6972 0.00000 207 29.0128 0.00000 208 29.0366 0.00000 209 29.2828 0.00000 210 29.4103 0.00000 211 29.6728 0.00000 212 29.6994 0.00000 213 29.8298 0.00000 214 29.8749 0.00000 215 30.1377 0.00000 216 30.2494 0.00000 217 30.2674 0.00000 218 30.3384 0.00000 219 30.6180 0.00000 220 30.7620 0.00000 221 30.8973 0.00000 222 30.9028 0.00000 223 31.0611 0.00000 224 31.1351 0.00000 225 31.5224 0.00000 226 31.6169 0.00000 227 31.9148 0.00000 228 31.9368 0.00000 229 32.3524 0.00000 230 32.3642 0.00000 231 32.9800 0.00000 232 33.0878 0.00000 233 33.1142 0.00000 234 33.3438 0.00000 235 33.4540 0.00000 236 33.5890 0.00000 237 33.7603 0.00000 238 34.0079 0.00000 239 34.0566 0.00000 240 34.2725 0.00000 241 34.6192 0.00000 242 34.7835 0.00000 243 34.9420 0.00000 244 34.9685 0.00000 245 35.2455 0.00000 246 35.2891 0.00000 247 35.5999 0.00000 248 35.9194 0.00000 249 36.0356 0.00000 250 36.1367 0.00000 251 36.2537 0.00000 252 36.6499 0.00000 253 36.6690 0.00000 254 36.6779 0.00000 255 36.8160 0.00000 256 37.0794 0.00000 257 37.2545 0.00000 258 37.2752 0.00000 259 37.4461 0.00000 260 37.4724 0.00000 261 37.7039 0.00000 262 37.9980 0.00000 263 38.1068 0.00000 264 38.1946 0.00000 265 38.2555 0.00000 266 38.4179 0.00000 267 38.4998 0.00000 268 38.5927 0.00000 269 38.7110 0.00000 270 38.9102 0.00000 271 39.0443 0.00000 272 39.0793 0.00000 273 39.2765 0.00000 274 39.3470 0.00000 275 39.7947 0.00000 276 39.8912 0.00000 277 39.8956 0.00000 278 40.0516 0.00000 279 40.1908 0.00000 280 40.3320 0.00000 281 40.4415 0.00000 282 40.5632 0.00000 283 40.6527 0.00000 284 40.7971 0.00000 285 40.9183 0.00000 286 41.1317 0.00000 287 41.2599 0.00000 288 41.4653 0.00000 289 41.5267 0.00000 290 41.5456 0.00000 291 41.6934 0.00000 292 42.0321 0.00000 293 42.1168 0.00000 294 42.2968 0.00000 295 42.5149 0.00000 296 42.5154 0.00000 297 42.7093 0.00000 298 42.7635 0.00000 299 42.8243 0.00000 300 42.8908 0.00000 301 43.1697 0.00000 302 43.1962 0.00000 303 43.3483 0.00000 304 43.4952 0.00000 305 43.6662 0.00000 306 43.7420 0.00000 307 43.9357 0.00000 308 44.1382 0.00000 309 44.2087 0.00000 310 44.2936 0.00000 311 44.4172 0.00000 312 44.5145 0.00000 313 44.8528 0.00000 314 44.9159 0.00000 315 44.9700 0.00000 316 45.0475 0.00000 317 45.1422 0.00000 318 45.2000 0.00000 319 45.5804 0.00000 320 45.6131 0.00000 321 45.6943 0.00000 322 45.7451 0.00000 323 45.7637 0.00000 324 45.8299 0.00000 325 46.1107 0.00000 326 46.1730 0.00000 327 46.2975 0.00000 328 46.3222 0.00000 329 46.5474 0.00000 330 46.6015 0.00000 331 46.8707 0.00000 332 47.1354 0.00000 333 47.2871 0.00000 334 47.5229 0.00000 335 47.5605 0.00000 336 47.6531 0.00000 337 47.7171 0.00000 338 47.8593 0.00000 339 47.8770 0.00000 340 47.9764 0.00000 341 48.1800 0.00000 342 48.2882 0.00000 343 48.4480 0.00000 344 48.6939 0.00000 345 48.7944 0.00000 346 48.8479 0.00000 347 48.9773 0.00000 348 49.0835 0.00000 349 49.2230 0.00000 350 49.2710 0.00000 351 49.5764 0.00000 352 49.5990 0.00000 353 49.7114 0.00000 354 49.7586 0.00000 355 49.9011 0.00000 356 49.9112 0.00000 357 50.1068 0.00000 358 50.1463 0.00000 359 50.1735 0.00000 360 50.2601 0.00000 361 50.4758 0.00000 362 50.7030 0.00000 363 50.7217 0.00000 364 50.9037 0.00000 365 51.1352 0.00000 366 51.1402 0.00000 367 51.3124 0.00000 368 51.4934 0.00000 369 51.4966 0.00000 370 51.9587 0.00000 371 51.9831 0.00000 372 52.0442 0.00000 373 52.1817 0.00000 374 52.1899 0.00000 375 52.3979 0.00000 376 52.5498 0.00000 377 52.5655 0.00000 378 52.7162 0.00000 379 52.8301 0.00000 380 53.1167 0.00000 381 53.1857 0.00000 382 53.3958 0.00000 383 53.4630 0.00000 384 53.5465 0.00000 385 53.6465 0.00000 386 53.8099 0.00000 387 53.8280 0.00000 388 53.9386 0.00000 389 54.2251 0.00000 390 54.2314 0.00000 391 54.3364 0.00000 392 54.4751 0.00000 393 54.5074 0.00000 394 54.6331 0.00000 395 54.8811 0.00000 396 54.9549 0.00000 397 55.0806 0.00000 398 55.2697 0.00000 399 55.2825 0.00000 400 55.4917 0.00000 401 55.6162 0.00000 402 55.8947 0.00000 403 55.9663 0.00000 404 56.0712 0.00000 405 56.2198 0.00000 406 56.2850 0.00000 407 56.5443 0.00000 408 56.5873 0.00000 409 56.8103 0.00000 410 56.8171 0.00000 411 56.9810 0.00000 412 56.9945 0.00000 413 57.2365 0.00000 414 57.2785 0.00000 415 57.3175 0.00000 416 57.3772 0.00000 417 57.6820 0.00000 418 57.6853 0.00000 419 57.7690 0.00000 420 57.8165 0.00000 421 58.0238 0.00000 422 58.2249 0.00000 423 58.2510 0.00000 424 58.3798 0.00000 425 58.4126 0.00000 426 58.6905 0.00000 427 58.8623 0.00000 428 58.9468 0.00000 429 59.0835 0.00000 430 59.2910 0.00000 431 59.4832 0.00000 432 59.6394 0.00000 433 59.6581 0.00000 434 59.8467 0.00000 435 59.9391 0.00000 436 60.0243 0.00000 437 60.1460 0.00000 438 60.3091 0.00000 439 60.4785 0.00000 440 60.5513 0.00000 441 60.6664 0.00000 442 60.7063 0.00000 443 60.8137 0.00000 444 61.0721 0.00000 445 61.2392 0.00000 446 61.3248 0.00000 447 61.5573 0.00000 448 61.6400 0.00000 449 61.7909 0.00000 450 61.9565 0.00000 451 62.0583 0.00000 452 62.1644 0.00000 453 62.2794 0.00000 454 62.3342 0.00000 455 62.4479 0.00000 456 62.5172 0.00000 457 62.6713 0.00000 458 62.9760 0.00000 459 63.0553 0.00000 460 63.1317 0.00000 461 63.4955 0.00000 462 63.6648 0.00000 463 63.8063 0.00000 464 63.9616 0.00000 465 64.0135 0.00000 466 64.1809 0.00000 467 64.3958 0.00000 468 64.5460 0.00000 469 64.7392 0.00000 470 64.9535 0.00000 471 65.0480 0.00000 472 65.3646 0.00000 473 65.5612 0.00000 474 65.7561 0.00000 475 66.0459 0.00000 476 66.0906 0.00000 477 66.4517 0.00000 478 66.6059 0.00000 479 67.2609 0.00000 480 67.5220 0.00000 k-point 14 : 0.4000 0.4000 0.3333 band No. band energies occupation 1 -59.2406 1.00000 2 -59.2406 1.00000 3 -59.2404 1.00000 4 -59.2404 1.00000 5 -33.1975 1.00000 6 -33.1972 1.00000 7 -33.1971 1.00000 8 -33.1967 1.00000 9 -33.1961 1.00000 10 -33.1958 1.00000 11 -33.1955 1.00000 12 -33.1952 1.00000 13 -33.1692 1.00000 14 -33.1686 1.00000 15 -33.1666 1.00000 16 -33.1659 1.00000 17 -16.8661 1.00000 18 -16.8634 1.00000 19 -16.8570 1.00000 20 -16.8532 1.00000 21 -16.8194 1.00000 22 -16.8119 1.00000 23 -16.8001 1.00000 24 -16.7946 1.00000 25 -16.7835 1.00000 26 -16.7789 1.00000 27 -16.7768 1.00000 28 -16.7753 1.00000 29 -16.7655 1.00000 30 -16.7619 1.00000 31 -16.7591 1.00000 32 -16.7513 1.00000 33 -16.7484 1.00000 34 -16.7430 1.00000 35 -16.7380 1.00000 36 -16.7348 1.00000 37 -12.4167 1.00000 38 -12.3054 1.00000 39 -12.1009 1.00000 40 -12.0403 1.00000 41 -12.0221 1.00000 42 -11.9529 1.00000 43 -11.9136 1.00000 44 -11.8408 1.00000 45 -11.7507 1.00000 46 -11.7177 1.00000 47 -11.6640 1.00000 48 -11.5902 1.00000 49 -11.5578 1.00000 50 -11.5234 1.00000 51 -11.4599 1.00000 52 -11.4418 1.00000 53 -4.3165 1.00000 54 -4.2522 1.00000 55 -4.0878 1.00000 56 -4.0307 1.00000 57 -0.1106 1.00000 58 -0.0387 1.00000 59 0.0450 1.00000 60 0.0597 1.00000 61 0.2082 1.00000 62 0.2151 1.00000 63 0.2839 1.00000 64 0.3165 1.00000 65 0.8619 1.00000 66 0.9002 1.00000 67 1.2005 1.00000 68 1.2844 1.00000 69 1.6131 1.00000 70 1.6914 1.00000 71 1.7224 1.00000 72 1.7456 1.00000 73 1.8358 1.00000 74 1.8733 1.00000 75 1.9741 1.00000 76 1.9759 1.00000 77 2.0888 1.00000 78 2.1038 1.00000 79 2.1643 1.00000 80 2.1888 1.00000 81 2.2182 1.00000 82 2.2490 1.00000 83 2.4534 1.00000 84 2.4546 1.00000 85 2.6239 1.00000 86 2.6333 1.00000 87 2.8618 1.00000 88 2.9102 1.00000 89 3.1836 1.00000 90 3.2903 1.00000 91 3.3925 1.00000 92 3.4462 1.00000 93 3.6629 1.00000 94 3.6764 1.00000 95 3.7608 1.00000 96 3.7661 1.00000 97 3.9341 1.00000 98 3.9510 1.00000 99 4.2067 1.00000 100 4.2464 1.00000 101 4.5721 1.00000 102 4.6912 1.00000 103 4.9578 1.00000 104 5.0903 1.00000 105 7.5989 0.00000 106 7.6136 0.00000 107 7.8128 0.00000 108 7.8544 0.00000 109 8.0384 0.00000 110 8.0703 0.00000 111 8.1794 0.00000 112 8.2491 0.00000 113 8.4773 0.00000 114 8.5988 0.00000 115 8.6285 0.00000 116 8.6949 0.00000 117 9.0209 0.00000 118 9.1118 0.00000 119 9.1558 0.00000 120 9.2744 0.00000 121 9.5606 0.00000 122 9.5956 0.00000 123 9.6423 0.00000 124 9.7008 0.00000 125 10.8183 0.00000 126 10.8246 0.00000 127 11.1192 0.00000 128 11.1630 0.00000 129 11.4213 0.00000 130 11.5449 0.00000 131 11.6517 0.00000 132 11.7235 0.00000 133 12.2189 0.00000 134 12.2725 0.00000 135 12.4923 0.00000 136 12.5184 0.00000 137 15.6716 0.00000 138 15.7762 0.00000 139 16.0671 0.00000 140 16.1488 0.00000 141 16.4937 0.00000 142 16.5364 0.00000 143 16.7494 0.00000 144 16.9525 0.00000 145 17.1383 0.00000 146 17.4224 0.00000 147 17.9391 0.00000 148 18.0071 0.00000 149 18.8753 0.00000 150 18.9807 0.00000 151 19.0476 0.00000 152 19.0984 0.00000 153 19.2439 0.00000 154 19.3395 0.00000 155 19.6540 0.00000 156 19.7552 0.00000 157 19.8117 0.00000 158 19.9494 0.00000 159 20.0166 0.00000 160 20.3298 0.00000 161 20.7125 0.00000 162 20.7799 0.00000 163 20.8739 0.00000 164 20.9836 0.00000 165 21.2268 0.00000 166 21.3403 0.00000 167 21.3582 0.00000 168 21.5463 0.00000 169 21.8424 0.00000 170 21.9065 0.00000 171 21.9750 0.00000 172 22.0683 0.00000 173 22.5774 0.00000 174 22.7185 0.00000 175 22.8297 0.00000 176 22.8766 0.00000 177 23.7748 0.00000 178 24.0621 0.00000 179 24.3857 0.00000 180 24.4494 0.00000 181 24.6987 0.00000 182 24.8962 0.00000 183 25.4037 0.00000 184 25.5411 0.00000 185 25.7451 0.00000 186 25.8926 0.00000 187 26.1815 0.00000 188 26.2353 0.00000 189 26.6673 0.00000 190 26.6821 0.00000 191 26.7360 0.00000 192 26.9878 0.00000 193 27.1510 0.00000 194 27.2721 0.00000 195 27.4774 0.00000 196 27.5334 0.00000 197 27.7867 0.00000 198 27.8005 0.00000 199 27.9725 0.00000 200 28.2042 0.00000 201 28.2666 0.00000 202 28.2773 0.00000 203 28.2948 0.00000 204 28.4107 0.00000 205 28.4243 0.00000 206 28.7029 0.00000 207 29.0325 0.00000 208 29.0659 0.00000 209 29.1943 0.00000 210 29.2830 0.00000 211 29.4773 0.00000 212 29.5234 0.00000 213 29.8323 0.00000 214 29.9824 0.00000 215 30.0678 0.00000 216 30.1192 0.00000 217 30.5242 0.00000 218 30.8114 0.00000 219 30.9603 0.00000 220 31.0361 0.00000 221 31.0821 0.00000 222 31.3414 0.00000 223 31.4731 0.00000 224 31.7735 0.00000 225 31.8101 0.00000 226 31.9296 0.00000 227 31.9606 0.00000 228 32.1394 0.00000 229 32.2655 0.00000 230 32.3414 0.00000 231 32.8990 0.00000 232 33.1669 0.00000 233 33.4535 0.00000 234 33.4598 0.00000 235 33.6373 0.00000 236 33.6693 0.00000 237 33.7315 0.00000 238 34.1138 0.00000 239 34.1299 0.00000 240 34.5549 0.00000 241 34.6041 0.00000 242 34.7434 0.00000 243 34.9745 0.00000 244 35.1901 0.00000 245 35.3405 0.00000 246 35.5756 0.00000 247 35.6135 0.00000 248 35.6384 0.00000 249 35.9944 0.00000 250 36.0428 0.00000 251 36.2772 0.00000 252 36.3359 0.00000 253 36.4538 0.00000 254 36.7054 0.00000 255 36.7556 0.00000 256 37.0557 0.00000 257 37.3615 0.00000 258 37.3709 0.00000 259 37.5664 0.00000 260 37.6715 0.00000 261 37.9944 0.00000 262 38.1038 0.00000 263 38.3435 0.00000 264 38.3894 0.00000 265 38.5611 0.00000 266 38.5815 0.00000 267 38.6201 0.00000 268 38.7979 0.00000 269 38.8247 0.00000 270 38.9473 0.00000 271 38.9587 0.00000 272 39.0746 0.00000 273 39.2465 0.00000 274 39.5004 0.00000 275 39.5451 0.00000 276 39.8237 0.00000 277 40.0900 0.00000 278 40.1347 0.00000 279 40.2601 0.00000 280 40.4211 0.00000 281 40.5428 0.00000 282 40.5671 0.00000 283 40.8616 0.00000 284 40.8711 0.00000 285 41.1223 0.00000 286 41.1305 0.00000 287 41.1596 0.00000 288 41.3807 0.00000 289 41.5108 0.00000 290 41.6135 0.00000 291 41.6598 0.00000 292 41.9282 0.00000 293 42.2490 0.00000 294 42.4230 0.00000 295 42.5354 0.00000 296 42.5391 0.00000 297 42.6108 0.00000 298 42.7793 0.00000 299 42.8496 0.00000 300 43.0372 0.00000 301 43.0964 0.00000 302 43.3381 0.00000 303 43.3702 0.00000 304 43.3925 0.00000 305 43.4823 0.00000 306 43.5630 0.00000 307 43.8318 0.00000 308 44.0774 0.00000 309 44.1296 0.00000 310 44.2327 0.00000 311 44.5322 0.00000 312 44.5786 0.00000 313 44.8414 0.00000 314 44.8858 0.00000 315 45.1073 0.00000 316 45.1615 0.00000 317 45.3525 0.00000 318 45.4871 0.00000 319 45.5380 0.00000 320 45.6155 0.00000 321 45.6612 0.00000 322 45.7301 0.00000 323 45.7845 0.00000 324 45.9007 0.00000 325 46.1112 0.00000 326 46.3673 0.00000 327 46.4467 0.00000 328 46.4639 0.00000 329 46.6905 0.00000 330 46.7404 0.00000 331 46.7887 0.00000 332 46.7910 0.00000 333 47.0510 0.00000 334 47.1795 0.00000 335 47.2633 0.00000 336 47.3618 0.00000 337 47.4725 0.00000 338 47.6070 0.00000 339 47.7899 0.00000 340 47.9408 0.00000 341 47.9818 0.00000 342 48.0411 0.00000 343 48.1132 0.00000 344 48.2404 0.00000 345 48.5386 0.00000 346 48.5593 0.00000 347 48.8822 0.00000 348 48.9326 0.00000 349 48.9789 0.00000 350 49.2637 0.00000 351 49.2975 0.00000 352 49.3515 0.00000 353 49.3584 0.00000 354 49.4444 0.00000 355 49.6591 0.00000 356 49.7121 0.00000 357 49.7626 0.00000 358 49.8359 0.00000 359 49.9270 0.00000 360 50.0884 0.00000 361 50.2721 0.00000 362 50.3483 0.00000 363 50.4167 0.00000 364 50.5319 0.00000 365 50.7689 0.00000 366 50.8493 0.00000 367 50.9258 0.00000 368 51.1027 0.00000 369 51.3020 0.00000 370 51.4735 0.00000 371 51.5210 0.00000 372 51.6190 0.00000 373 51.7406 0.00000 374 51.7501 0.00000 375 52.0123 0.00000 376 52.4426 0.00000 377 52.4907 0.00000 378 52.5656 0.00000 379 52.6093 0.00000 380 52.6714 0.00000 381 52.9916 0.00000 382 53.0154 0.00000 383 53.1887 0.00000 384 53.3538 0.00000 385 53.5315 0.00000 386 53.5675 0.00000 387 53.8475 0.00000 388 53.8829 0.00000 389 53.9571 0.00000 390 54.2013 0.00000 391 54.2314 0.00000 392 54.2968 0.00000 393 54.3683 0.00000 394 54.5129 0.00000 395 54.8505 0.00000 396 54.8564 0.00000 397 55.0751 0.00000 398 55.1737 0.00000 399 55.5132 0.00000 400 55.6889 0.00000 401 55.7508 0.00000 402 55.9060 0.00000 403 55.9565 0.00000 404 56.0062 0.00000 405 56.1526 0.00000 406 56.2461 0.00000 407 56.4326 0.00000 408 56.4806 0.00000 409 56.6123 0.00000 410 56.8185 0.00000 411 56.8716 0.00000 412 56.9640 0.00000 413 57.0937 0.00000 414 57.1515 0.00000 415 57.3600 0.00000 416 57.4568 0.00000 417 57.5703 0.00000 418 57.6055 0.00000 419 57.6938 0.00000 420 57.9835 0.00000 421 58.0831 0.00000 422 58.2400 0.00000 423 58.3995 0.00000 424 58.5012 0.00000 425 58.6028 0.00000 426 58.7654 0.00000 427 58.8949 0.00000 428 58.9053 0.00000 429 58.9881 0.00000 430 59.2461 0.00000 431 59.3641 0.00000 432 59.5046 0.00000 433 59.5966 0.00000 434 59.8129 0.00000 435 59.8787 0.00000 436 60.0322 0.00000 437 60.1609 0.00000 438 60.2881 0.00000 439 60.4615 0.00000 440 60.5653 0.00000 441 60.6337 0.00000 442 60.7587 0.00000 443 60.8958 0.00000 444 60.9791 0.00000 445 61.0019 0.00000 446 61.2113 0.00000 447 61.3585 0.00000 448 61.6260 0.00000 449 61.8018 0.00000 450 61.8672 0.00000 451 62.0715 0.00000 452 62.2942 0.00000 453 62.4408 0.00000 454 62.5289 0.00000 455 62.6269 0.00000 456 62.7079 0.00000 457 62.9019 0.00000 458 63.0609 0.00000 459 63.2617 0.00000 460 63.6953 0.00000 461 63.7989 0.00000 462 63.9211 0.00000 463 64.0128 0.00000 464 64.2250 0.00000 465 64.4158 0.00000 466 64.4965 0.00000 467 64.6278 0.00000 468 64.7134 0.00000 469 65.0418 0.00000 470 65.1732 0.00000 471 65.4141 0.00000 472 65.5839 0.00000 473 65.8202 0.00000 474 66.2335 0.00000 475 66.4497 0.00000 476 66.8286 0.00000 477 67.3238 0.00000 478 67.6694 0.00000 479 68.5686 0.00000 480 69.4004 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 -18.108 11.924 -0.000 0.000 0.000 0.000 -0.000 -0.000 11.924 3.208 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -30.179 -0.000 -0.000 9.291 0.000 0.000 0.000 -0.000 -0.000 -30.195 -0.000 0.000 9.302 0.000 0.000 -0.000 -0.000 -0.000 -30.179 0.000 0.000 9.291 0.000 -0.000 9.291 0.000 0.000 4.993 -0.000 -0.000 -0.000 0.000 0.000 9.302 0.000 -0.000 4.989 -0.000 -0.000 0.000 0.000 0.000 9.291 -0.000 -0.000 4.993 -0.000 0.000 0.000 -0.043 0.000 -0.000 0.015 0.000 -0.000 0.000 0.026 -0.000 -0.043 -0.009 0.000 0.015 -0.010 0.003 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.043 0.000 -0.026 0.015 -0.000 0.009 0.000 -0.000 0.000 -0.026 0.000 -0.000 0.009 -0.000 -0.000 0.000 0.000 -0.049 0.000 -0.000 0.017 0.000 -0.000 0.000 0.030 -0.000 -0.049 -0.010 0.000 0.017 -0.011 0.004 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.049 0.000 -0.030 0.017 -0.000 0.010 0.000 -0.000 0.000 -0.030 0.000 -0.000 0.010 -0.000 pseudopotential strength for first ion, spin component: 2 -18.108 11.924 -0.000 0.000 0.000 0.000 -0.000 -0.000 11.924 3.208 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -30.179 -0.000 -0.000 9.291 0.000 0.000 0.000 -0.000 -0.000 -30.195 -0.000 0.000 9.302 0.000 0.000 -0.000 -0.000 -0.000 -30.179 0.000 0.000 9.291 0.000 -0.000 9.291 0.000 0.000 4.993 -0.000 -0.000 -0.000 0.000 0.000 9.302 0.000 -0.000 4.989 -0.000 -0.000 0.000 0.000 0.000 9.291 -0.000 -0.000 4.993 -0.000 0.000 0.000 -0.043 0.000 -0.000 0.015 0.000 -0.000 0.000 0.026 -0.000 -0.043 -0.009 0.000 0.015 -0.010 0.003 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.043 0.000 -0.026 0.015 -0.000 0.009 0.000 -0.000 0.000 -0.026 0.000 -0.000 0.009 -0.000 -0.000 0.000 0.000 -0.049 0.000 -0.000 0.017 0.000 -0.000 0.000 0.030 -0.000 -0.049 -0.010 0.000 0.017 -0.011 0.004 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.049 0.000 -0.030 0.017 -0.000 0.010 0.000 -0.000 0.000 -0.030 0.000 -0.000 0.010 -0.000 total augmentation occupancy for first ion, spin component: 1 1.992 -0.082 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.016 0.000 0.000 0.000 0.000 0.015 -0.082 1.983 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.491 -0.000 -0.000 -0.000 0.000 0.368 0.000 0.000 1.980 0.000 -0.000 -0.073 0.000 -0.000 0.000 -0.034 -0.000 0.055 -0.000 0.000 0.039 -0.000 0.000 0.000 0.000 1.981 0.000 0.000 -0.071 0.000 0.055 -0.000 0.000 -0.000 0.035 -0.063 0.000 0.000 0.000 0.000 0.000 0.000 1.980 0.000 0.000 -0.073 0.000 0.055 0.000 0.034 0.000 0.000 -0.063 0.000 0.000 0.000 -0.073 0.000 0.000 0.226 0.000 -0.000 0.000 -0.571 -0.000 0.944 0.000 0.000 0.413 0.000 0.000 0.000 0.000 -0.071 0.000 0.000 0.190 0.000 0.937 0.000 -0.000 0.000 0.542 -0.686 0.000 0.000 0.000 0.000 -0.000 0.000 -0.073 0.000 0.000 0.226 0.000 0.944 0.000 0.571 0.000 0.000 -0.689 -0.000 0.000 0.000 0.000 0.055 0.000 0.000 0.937 0.000 14.001 0.000 0.000 0.000 4.877 -9.983 0.000 -0.000 0.000 0.000 -0.034 -0.000 0.055 -0.571 0.000 0.944 0.000 14.309 0.000 -0.000 0.000 0.000 -10.186 -0.000 -0.016 -0.491 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 5.241 0.000 -0.000 0.000 -0.000 -3.214 0.000 -0.000 0.055 -0.000 0.034 0.944 0.000 0.571 0.000 0.000 0.000 14.309 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.035 0.000 0.000 0.542 0.000 4.877 0.000 0.000 0.000 8.806 -3.775 0.000 0.000 0.000 0.000 0.000 -0.063 0.000 0.000 -0.686 0.000 -9.983 0.000 0.000 -0.000 -3.775 7.244 0.000 -0.000 0.000 0.000 0.039 0.000 -0.063 0.413 0.000 -0.689 0.000 -10.186 -0.000 0.000 0.000 0.000 7.390 -0.000 0.015 0.368 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -3.214 0.000 0.000 0.000 -0.000 2.013 0.000 -0.000 -0.063 0.000 -0.039 -0.689 0.000 -0.413 0.000 -0.000 0.000 -10.186 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.038 0.000 -0.000 -0.403 0.000 -3.777 0.000 0.000 0.000 -5.890 2.940 0.000 -0.000 total augmentation occupancy for first ion, spin component: 2 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -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 ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- 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) -5.64296 E6 (eV) : -3.3460 E8 (eV) : -2.2969 % E8 : 40.70 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 840.76469 840.76469 840.76469 Ewald -5511.79100 -5511.79100 -5618.34472 -0.00000 0.00000 -0.00000 Hartree 1937.77777 1937.77777 1892.99574 -0.00000 -0.00000 -0.00000 E(xc) -1063.24967 -1063.24967 -1063.63203 -0.00000 -0.00000 0.00000 Local -444.32780 -444.32780 -293.82490 0.00000 -0.00000 0.00000 n-local -114.94476 -112.19040 -116.30342 -0.09612 -0.05416 -0.00116 augment 924.64395 924.64395 926.65185 -0.00357 0.00000 0.00000 Kinetic 3435.12663 3433.15916 3435.57684 2.32184 0.08413 0.00437 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -5.68579 -5.68579 -5.55865 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------------- Total -1.29253 -1.29253 -1.67460 -0.00000 0.00000 0.00000 in kB -6.95531 -6.95531 -9.01125 -0.00000 0.00000 0.00000 external pressure = -7.64 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 297.74 direct lattice vectors reciprocal lattice vectors 5.088186980 0.000000000 0.000000000 0.196533658 0.000000000 0.000000000 0.000000000 5.088186980 0.000000000 0.000000000 0.196533658 0.000000000 0.000000000 0.000000000 11.500326330 0.000000000 0.000000000 0.086954054 length of vectors 5.088186980 5.088186980 11.500326330 0.196533658 0.196533658 0.086954054 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.684E-08 -.683E-08 -.560E-09 -.111E-12 0.111E-12 -.639E-13 0.000E+00 0.271E-19 0.694E-17 -.482E-13 -.111E-13 -.421E-12 0.684E-08 0.684E-08 0.573E-09 -.595E-13 0.941E-13 -.426E-13 0.000E+00 -.542E-19 -.694E-17 0.303E-13 0.907E-13 -.812E-12 -.684E-08 -.684E-08 -.563E-09 -.853E-13 0.853E-13 0.142E-12 0.000E+00 0.271E-19 0.694E-17 0.798E-13 -.172E-13 0.141E-12 0.684E-08 0.684E-08 0.564E-09 -.568E-13 0.924E-13 0.114E-12 0.000E+00 -.542E-19 -.694E-17 0.118E-12 0.920E-13 0.784E-12 -.397E-07 -.397E-07 -.575E-09 0.557E-13 -.364E-13 -.156E-12 0.434E-18 0.312E-18 0.000E+00 -.604E-14 0.221E-13 -.580E-12 0.397E-07 0.397E-07 0.575E-09 0.417E-13 -.560E-13 -.853E-13 -.434E-18 0.542E-19 0.000E+00 0.121E-12 -.899E-13 -.893E-12 -.397E-07 -.398E-07 -.574E-09 0.568E-13 -.284E-13 0.568E-13 0.434E-18 0.312E-18 0.000E+00 -.491E-13 0.196E-13 0.802E-13 0.397E-07 0.397E-07 0.580E-09 0.426E-13 -.568E-13 0.142E-12 -.434E-18 0.542E-19 0.000E+00 0.709E-13 -.770E-13 0.844E-12 -.588E+02 0.119E+03 0.868E+02 0.639E+02 -.128E+03 -.955E+02 -.511E+01 0.866E+01 0.872E+01 -.150E-04 0.321E-04 0.166E-04 -.119E+03 -.588E+02 0.868E+02 0.128E+03 0.639E+02 -.955E+02 -.866E+01 -.511E+01 0.872E+01 -.321E-04 -.150E-04 0.166E-04 0.119E+03 0.588E+02 0.868E+02 -.128E+03 -.639E+02 -.955E+02 0.866E+01 0.511E+01 0.872E+01 0.321E-04 0.150E-04 0.166E-04 0.588E+02 -.119E+03 0.868E+02 -.639E+02 0.128E+03 -.955E+02 0.511E+01 -.866E+01 0.872E+01 0.150E-04 -.321E-04 0.166E-04 -.588E+02 0.119E+03 -.868E+02 0.639E+02 -.128E+03 0.955E+02 -.511E+01 0.866E+01 -.872E+01 -.150E-04 0.321E-04 -.166E-04 -.119E+03 -.588E+02 -.868E+02 0.128E+03 0.639E+02 0.955E+02 -.866E+01 -.511E+01 -.872E+01 -.321E-04 -.150E-04 -.166E-04 0.588E+02 -.119E+03 -.868E+02 -.639E+02 0.128E+03 0.955E+02 0.511E+01 -.866E+01 -.872E+01 0.150E-04 -.321E-04 -.166E-04 0.119E+03 0.588E+02 -.868E+02 -.128E+03 -.639E+02 0.955E+02 0.866E+01 0.511E+01 -.872E+01 0.321E-04 0.150E-04 -.166E-04 -.588E+02 0.119E+03 0.868E+02 0.639E+02 -.128E+03 -.955E+02 -.511E+01 0.866E+01 0.872E+01 -.150E-04 0.321E-04 0.166E-04 -.119E+03 -.588E+02 0.868E+02 0.128E+03 0.639E+02 -.955E+02 -.866E+01 -.511E+01 0.872E+01 -.321E-04 -.150E-04 0.166E-04 0.119E+03 0.588E+02 0.868E+02 -.128E+03 -.639E+02 -.955E+02 0.866E+01 0.511E+01 0.872E+01 0.321E-04 0.150E-04 0.166E-04 0.588E+02 -.119E+03 0.868E+02 -.639E+02 0.128E+03 -.955E+02 0.511E+01 -.866E+01 0.872E+01 0.150E-04 -.321E-04 0.166E-04 -.588E+02 0.119E+03 -.868E+02 0.639E+02 -.128E+03 0.955E+02 -.511E+01 0.866E+01 -.872E+01 -.150E-04 0.321E-04 -.166E-04 -.119E+03 -.588E+02 -.868E+02 0.128E+03 0.639E+02 0.955E+02 -.866E+01 -.511E+01 -.872E+01 -.321E-04 -.150E-04 -.166E-04 0.588E+02 -.119E+03 -.868E+02 -.639E+02 0.128E+03 0.955E+02 0.511E+01 -.866E+01 -.872E+01 0.150E-04 -.321E-04 -.166E-04 0.119E+03 0.588E+02 -.868E+02 -.128E+03 -.639E+02 0.955E+02 0.866E+01 0.511E+01 -.872E+01 0.321E-04 0.150E-04 -.166E-04 ----------------------------------------------------------------------------------------------- 0.373E-11 0.476E-11 0.258E-10 -.995E-13 -.853E-13 -.142E-12 -.355E-14 -.888E-15 0.000E+00 0.753E-13 -.426E-12 -.946E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.54409 2.54409 0.00000 -0.000000 0.000000 0.000000 2.54409 0.00000 2.87508 0.000000 0.000000 0.000000 0.00000 0.00000 5.75016 -0.000000 0.000000 0.000000 0.00000 2.54409 8.62524 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 0.00000 2.54409 2.87508 0.000000 0.000000 0.000000 2.54409 2.54409 5.75016 0.000000 0.000000 0.000000 2.54409 0.00000 8.62524 0.000000 0.000000 0.000000 0.72019 3.81600 4.82704 0.011030 0.006416 0.008097 3.81628 0.72019 1.95196 -0.006416 0.011030 0.008097 1.27191 4.36800 1.95196 0.006416 -0.011030 0.008097 4.36800 1.27219 4.82704 -0.011030 -0.006416 0.008097 3.26428 3.81600 3.79821 0.011030 0.006416 -0.008097 3.81628 3.26428 0.92313 -0.006416 0.011030 -0.008097 1.82391 1.27219 3.79821 -0.011030 -0.006416 -0.008097 1.27191 1.82391 0.92313 0.006416 -0.011030 -0.008097 3.26428 1.27191 10.57720 0.011030 0.006416 0.008097 1.27219 3.26428 7.70212 -0.006416 0.011030 0.008097 3.81600 1.82391 7.70212 0.006416 -0.011030 0.008097 1.82391 3.81628 10.57720 -0.011030 -0.006416 0.008097 0.72019 1.27191 9.54837 0.011030 0.006416 -0.008097 1.27219 0.72019 6.67329 -0.006416 0.011030 -0.008097 4.36800 3.81628 9.54837 -0.011030 -0.006416 -0.008097 3.81600 4.36800 6.67329 0.006416 -0.011030 -0.008097 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -183.5834609446 eV energy without entropy= -183.5834609446 energy(sigma->0) = -183.58346094 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 13.5 % volume of typ 2: 17.5 % volume of typ 3: 8.8 % total charge # of ion s p d tot ------------------------------------------ 1 2.358 6.520 3.231 12.109 2 2.358 6.520 3.231 12.109 3 2.358 6.520 3.231 12.109 4 2.358 6.520 3.231 12.109 5 1.583 0.706 9.967 12.256 6 1.583 0.706 9.967 12.256 7 1.583 0.706 9.967 12.256 8 1.583 0.706 9.967 12.256 9 1.278 2.819 0.005 4.103 10 1.278 2.825 0.005 4.108 11 1.278 2.825 0.005 4.107 12 1.278 2.820 0.005 4.103 13 1.278 2.820 0.005 4.103 14 1.278 2.825 0.005 4.107 15 1.278 2.819 0.005 4.103 16 1.278 2.825 0.005 4.108 17 1.278 2.819 0.005 4.103 18 1.278 2.825 0.005 4.108 19 1.278 2.825 0.005 4.107 20 1.278 2.820 0.005 4.103 21 1.278 2.820 0.005 4.103 22 1.278 2.825 0.005 4.107 23 1.278 2.819 0.005 4.103 24 1.278 2.825 0.005 4.108 -------------------------------------------------- tot 36.21 74.06 52.87 163.14 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 -0.000 -0.000 2 -0.000 -0.000 -0.000 -0.000 3 -0.000 -0.000 -0.000 -0.000 4 -0.000 -0.000 -0.000 -0.000 5 0.000 -0.000 0.000 -0.000 6 0.000 -0.000 0.000 -0.000 7 0.000 -0.000 0.000 -0.000 8 0.000 -0.000 0.000 -0.000 9 0.000 0.000 -0.000 0.000 10 0.000 0.000 -0.000 0.000 11 0.000 0.000 -0.000 0.000 12 0.000 0.000 -0.000 0.000 13 0.000 0.000 -0.000 0.000 14 0.000 0.000 -0.000 0.000 15 0.000 0.000 -0.000 0.000 16 0.000 0.000 -0.000 0.000 17 0.000 0.000 -0.000 0.000 18 0.000 0.000 -0.000 0.000 19 0.000 0.000 -0.000 0.000 20 0.000 0.000 -0.000 0.000 21 0.000 0.000 -0.000 0.000 22 0.000 0.000 -0.000 0.000 23 0.000 0.000 -0.000 0.000 24 0.000 0.000 -0.000 0.000 -------------------------------------------------- tot 0.00 0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 50223. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 3035. kBytes fftplans : 1861. kBytes grid : 1718. kBytes one-center: 62. kBytes wavefun : 13547. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 562.568 User time (sec): 521.759 System time (sec): 40.809 Elapsed time (sec): 563.775 Maximum memory used (kb): 141388. Average memory used (kb): N/A Minor page faults: 60177 Major page faults: 0 Voluntary context switches: 2987