Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:33:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 191 55 16 8026 1224 203 Max 192 56 17 8029 1250 206 Sum 6905 1995 595 289013 44657 7353 bravais-lattice index = 14 lattice parameter (alat) = 11.6728 a.u. unit-cell volume = 1059.6761 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.672809 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.682274 celldm(5)= -0.253413 celldm(6)= -0.064314 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.064314 0.997930 0.000000 ) a(3) = ( -0.253413 -0.700021 0.667647 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.064447 0.447133 ) b(2) = ( 0.000000 1.002075 1.050664 ) b(3) = ( 0.000000 0.000000 1.497797 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Ca 10.00 40.07800 Ca( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2995594), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 0.5991188), wk = 0.0200000 k( 4) = ( 0.0000000 0.2004149 0.2101329), wk = 0.0200000 k( 5) = ( 0.0000000 0.2004149 0.5096923), wk = 0.0200000 k( 6) = ( 0.0000000 0.2004149 0.8092517), wk = 0.0200000 k( 7) = ( 0.0000000 0.2004149 -0.3889859), wk = 0.0200000 k( 8) = ( 0.0000000 0.2004149 -0.0894265), wk = 0.0200000 k( 9) = ( 0.0000000 0.4008298 0.4202658), wk = 0.0200000 k( 10) = ( 0.0000000 0.4008298 0.7198252), wk = 0.0200000 k( 11) = ( 0.0000000 0.4008298 1.0193846), wk = 0.0200000 k( 12) = ( 0.0000000 0.4008298 -0.1788530), wk = 0.0200000 k( 13) = ( 0.0000000 0.4008298 0.1207064), wk = 0.0200000 k( 14) = ( 0.2500000 0.0161118 0.1117832), wk = 0.0200000 k( 15) = ( 0.2500000 0.0161118 0.4113426), wk = 0.0200000 k( 16) = ( 0.2500000 0.0161118 0.7109020), wk = 0.0200000 k( 17) = ( 0.2500000 0.0161118 -0.4873357), wk = 0.0200000 k( 18) = ( 0.2500000 0.0161118 -0.1877763), wk = 0.0200000 k( 19) = ( 0.2500000 0.2165267 0.3219160), wk = 0.0200000 k( 20) = ( 0.2500000 0.2165267 0.6214755), wk = 0.0200000 k( 21) = ( 0.2500000 0.2165267 0.9210349), wk = 0.0200000 k( 22) = ( 0.2500000 0.2165267 -0.2772028), wk = 0.0200000 k( 23) = ( 0.2500000 0.2165267 0.0223566), wk = 0.0200000 k( 24) = ( 0.2500000 0.4169416 0.5320489), wk = 0.0200000 k( 25) = ( 0.2500000 0.4169416 0.8316084), wk = 0.0200000 k( 26) = ( 0.2500000 0.4169416 1.1311678), wk = 0.0200000 k( 27) = ( 0.2500000 0.4169416 -0.0670699), wk = 0.0200000 k( 28) = ( 0.2500000 0.4169416 0.2324895), wk = 0.0200000 k( 29) = ( 0.2500000 -0.3847181 -0.3084826), wk = 0.0200000 k( 30) = ( 0.2500000 -0.3847181 -0.0089232), wk = 0.0200000 k( 31) = ( 0.2500000 -0.3847181 0.2906362), wk = 0.0200000 k( 32) = ( 0.2500000 -0.3847181 -0.9076015), wk = 0.0200000 k( 33) = ( 0.2500000 -0.3847181 -0.6080420), wk = 0.0200000 k( 34) = ( 0.2500000 -0.1843032 -0.0983497), wk = 0.0200000 k( 35) = ( 0.2500000 -0.1843032 0.2012097), wk = 0.0200000 k( 36) = ( 0.2500000 -0.1843032 0.5007691), wk = 0.0200000 k( 37) = ( 0.2500000 -0.1843032 -0.6974686), wk = 0.0200000 k( 38) = ( 0.2500000 -0.1843032 -0.3979092), wk = 0.0200000 k( 39) = ( -0.5000000 -0.0322235 -0.2235663), wk = 0.0100000 k( 40) = ( -0.5000000 -0.0322235 0.0759931), wk = 0.0200000 k( 41) = ( -0.5000000 -0.0322235 0.3755525), wk = 0.0200000 k( 42) = ( -0.5000000 0.1681914 -0.0134334), wk = 0.0200000 k( 43) = ( -0.5000000 0.1681914 0.2861260), wk = 0.0200000 k( 44) = ( -0.5000000 0.1681914 0.5856854), wk = 0.0200000 k( 45) = ( -0.5000000 0.1681914 -0.6125522), wk = 0.0200000 k( 46) = ( -0.5000000 0.1681914 -0.3129928), wk = 0.0200000 k( 47) = ( -0.5000000 0.3686063 0.1966995), wk = 0.0200000 k( 48) = ( -0.5000000 0.3686063 0.4962589), wk = 0.0200000 k( 49) = ( -0.5000000 0.3686063 0.7958183), wk = 0.0200000 k( 50) = ( -0.5000000 0.3686063 -0.4024194), wk = 0.0200000 k( 51) = ( -0.5000000 0.3686063 -0.1028599), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0200000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0200000 k( 14) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0200000 k( 15) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0200000 k( 16) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0200000 k( 17) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0200000 k( 18) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0200000 k( 19) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0200000 k( 20) = ( 0.2500000 0.2000000 0.2000000), wk = 0.0200000 k( 21) = ( 0.2500000 0.2000000 0.4000000), wk = 0.0200000 k( 22) = ( 0.2500000 0.2000000 -0.4000000), wk = 0.0200000 k( 23) = ( 0.2500000 0.2000000 -0.2000000), wk = 0.0200000 k( 24) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0200000 k( 25) = ( 0.2500000 0.4000000 0.2000000), wk = 0.0200000 k( 26) = ( 0.2500000 0.4000000 0.4000000), wk = 0.0200000 k( 27) = ( 0.2500000 0.4000000 -0.4000000), wk = 0.0200000 k( 28) = ( 0.2500000 0.4000000 -0.2000000), wk = 0.0200000 k( 29) = ( 0.2500000 -0.4000000 -0.0000000), wk = 0.0200000 k( 30) = ( 0.2500000 -0.4000000 0.2000000), wk = 0.0200000 k( 31) = ( 0.2500000 -0.4000000 0.4000000), wk = 0.0200000 k( 32) = ( 0.2500000 -0.4000000 -0.4000000), wk = 0.0200000 k( 33) = ( 0.2500000 -0.4000000 -0.2000000), wk = 0.0200000 k( 34) = ( 0.2500000 -0.2000000 -0.0000000), wk = 0.0200000 k( 35) = ( 0.2500000 -0.2000000 0.2000000), wk = 0.0200000 k( 36) = ( 0.2500000 -0.2000000 0.4000000), wk = 0.0200000 k( 37) = ( 0.2500000 -0.2000000 -0.4000000), wk = 0.0200000 k( 38) = ( 0.2500000 -0.2000000 -0.2000000), wk = 0.0200000 k( 39) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0100000 k( 40) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0200000 k( 41) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0200000 k( 42) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0200000 k( 43) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0200000 k( 44) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0200000 k( 45) = ( -0.5000000 0.2000000 -0.4000000), wk = 0.0200000 k( 46) = ( -0.5000000 0.2000000 -0.2000000), wk = 0.0200000 k( 47) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0200000 k( 48) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0200000 k( 49) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0200000 k( 50) = ( -0.5000000 0.4000000 -0.4000000), wk = 0.0200000 k( 51) = ( -0.5000000 0.4000000 -0.2000000), wk = 0.0200000 Dense grid: 289013 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 44657 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 324, 82) NL pseudopotentials 0.50 Mb ( 162, 204) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.06 Mb ( 8029) G-vector shells 0.06 Mb ( 7406) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.62 Mb ( 324, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.51 Mb ( 204, 2, 82) Arrays for rho mixing 3.38 Mb ( 27648, 8) Initial potential from superposition of free atoms starting charge 67.97483, renormalised to 68.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 63.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.14E-04, avg # of iterations = 8.0 total cpu time spent up to now is 60.0 secs total energy = -551.70841441 Ry Harris-Foulkes estimate = -551.76676936 Ry estimated scf accuracy < 0.08478715 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 5.9 total cpu time spent up to now is 86.4 secs total energy = -551.72437087 Ry Harris-Foulkes estimate = -551.76619534 Ry estimated scf accuracy < 0.07813660 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 4.4 total cpu time spent up to now is 103.9 secs total energy = -551.74236665 Ry Harris-Foulkes estimate = -551.74275747 Ry estimated scf accuracy < 0.00124055 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.82E-06, avg # of iterations = 10.6 total cpu time spent up to now is 132.4 secs total energy = -551.74401799 Ry Harris-Foulkes estimate = -551.74426904 Ry estimated scf accuracy < 0.00063922 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 9.40E-07, avg # of iterations = 5.3 total cpu time spent up to now is 147.6 secs total energy = -551.74403453 Ry Harris-Foulkes estimate = -551.74408213 Ry estimated scf accuracy < 0.00010330 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 6.0 total cpu time spent up to now is 170.9 secs total energy = -551.74410244 Ry Harris-Foulkes estimate = -551.74410825 Ry estimated scf accuracy < 0.00001782 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-08, avg # of iterations = 2.2 total cpu time spent up to now is 183.9 secs total energy = -551.74409952 Ry Harris-Foulkes estimate = -551.74410361 Ry estimated scf accuracy < 0.00000758 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 6.1 total cpu time spent up to now is 202.2 secs total energy = -551.74410232 Ry Harris-Foulkes estimate = -551.74410245 Ry estimated scf accuracy < 0.00000039 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-10, avg # of iterations = 4.6 total cpu time spent up to now is 225.1 secs total energy = -551.74410247 Ry Harris-Foulkes estimate = -551.74410254 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-10, avg # of iterations = 5.2 total cpu time spent up to now is 241.7 secs total energy = -551.74410250 Ry Harris-Foulkes estimate = -551.74410251 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-11, avg # of iterations = 3.8 total cpu time spent up to now is 258.6 secs total energy = -551.74410250 Ry Harris-Foulkes estimate = -551.74410250 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-11, avg # of iterations = 1.0 total cpu time spent up to now is 270.7 secs total energy = -551.74410249 Ry Harris-Foulkes estimate = -551.74410250 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-11, avg # of iterations = 4.6 total cpu time spent up to now is 286.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5569 PWs) bands (ev): -32.6575 -32.6575 -32.6502 -32.6502 -13.9257 -13.9257 -13.8937 -13.8937 -13.5629 -13.5629 -13.5312 -13.5312 -13.5256 -13.5256 -13.5020 -13.5020 -0.4064 -0.4064 -0.2719 -0.2719 -0.2632 -0.2632 -0.2428 -0.2428 -0.1914 -0.1914 -0.1770 -0.1770 -0.1224 -0.1224 -0.0345 -0.0345 0.2885 0.2885 0.3714 0.3714 0.4897 0.4897 0.5268 0.5268 0.6255 0.6255 0.6396 0.6396 0.6721 0.6721 0.7036 0.7036 0.9249 0.9249 0.9559 0.9559 1.0105 1.0105 1.1031 1.1031 1.8039 1.8039 5.7752 5.7752 6.9621 6.9621 7.8805 7.8805 8.2248 8.2248 9.0707 9.0707 9.1334 9.1334 9.5631 9.5631 10.4835 10.4835 10.5804 10.5804 11.2864 11.2864 11.7489 11.7489 12.4466 12.4466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2996 ( 5583 PWs) bands (ev): -32.6567 -32.6567 -32.6508 -32.6508 -13.9231 -13.9231 -13.8974 -13.8974 -13.5585 -13.5585 -13.5333 -13.5333 -13.5261 -13.5261 -13.5072 -13.5072 -0.3865 -0.3865 -0.3414 -0.3414 -0.2798 -0.2798 -0.2465 -0.2465 -0.1991 -0.1991 -0.1586 -0.1586 -0.1360 -0.1360 -0.0994 -0.0994 0.3140 0.3140 0.3984 0.3984 0.4678 0.4678 0.5499 0.5499 0.6119 0.6119 0.6545 0.6545 0.7119 0.7119 0.7600 0.7600 0.9128 0.9128 0.9360 0.9360 1.0782 1.0782 1.0948 1.0948 2.1977 2.1977 5.6851 5.6851 6.3134 6.3134 7.7038 7.7038 8.4683 8.4683 8.5406 8.5406 9.0435 9.0435 9.0871 9.0871 10.4784 10.4784 10.7106 10.7106 11.5372 11.5372 12.0601 12.0601 12.4740 12.4743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0115 0.0115 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5991 ( 5600 PWs) bands (ev): -32.6548 -32.6548 -32.6526 -32.6526 -13.9160 -13.9160 -13.9063 -13.9063 -13.5478 -13.5478 -13.5385 -13.5385 -13.5258 -13.5258 -13.5186 -13.5186 -0.3841 -0.3841 -0.3666 -0.3666 -0.2916 -0.2916 -0.2732 -0.2732 -0.2352 -0.2352 -0.1882 -0.1882 -0.1586 -0.1586 -0.1408 -0.1408 0.3617 0.3617 0.4011 0.4011 0.4542 0.4542 0.5080 0.5080 0.6211 0.6211 0.7112 0.7112 0.7760 0.7760 0.8325 0.8325 0.9211 0.9211 0.9517 0.9517 1.0614 1.0614 1.1334 1.1334 3.3302 3.3302 4.9234 4.9234 5.9020 5.9020 6.6691 6.6691 7.6397 7.6397 8.0486 8.0486 9.5546 9.5546 9.5917 9.5917 10.4060 10.4060 10.5485 10.5485 11.8184 11.8184 12.2271 12.2272 12.3939 12.3939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2004 0.2101 ( 5597 PWs) bands (ev): -32.6571 -32.6571 -32.6505 -32.6505 -13.9249 -13.9249 -13.8963 -13.8963 -13.5619 -13.5619 -13.5340 -13.5340 -13.5260 -13.5260 -13.5026 -13.5026 -0.3935 -0.3935 -0.3251 -0.3251 -0.2861 -0.2861 -0.2577 -0.2577 -0.2028 -0.2028 -0.1673 -0.1673 -0.1419 -0.1419 -0.0865 -0.0865 0.3134 0.3134 0.3950 0.3950 0.4838 0.4838 0.5416 0.5416 0.6035 0.6035 0.6666 0.6666 0.6887 0.6887 0.7782 0.7782 0.9139 0.9139 0.9521 0.9521 1.0741 1.0741 1.0968 1.0968 2.1764 2.1764 5.6646 5.6646 7.0879 7.0879 7.2239 7.2239 7.7675 7.7675 8.7877 8.7877 8.8764 8.8764 9.2079 9.2079 10.2009 10.2009 11.0288 11.0289 11.7351 11.7351 12.1432 12.1432 12.2664 12.2664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2004 0.5097 ( 5596 PWs) bands (ev): -32.6561 -32.6561 -32.6513 -32.6513 -13.9214 -13.9214 -13.9017 -13.9017 -13.5571 -13.5571 -13.5359 -13.5359 -13.5286 -13.5286 -13.5078 -13.5078 -0.3787 -0.3787 -0.3574 -0.3574 -0.3131 -0.3131 -0.2803 -0.2803 -0.2341 -0.2341 -0.2004 -0.2004 -0.1627 -0.1627 -0.1272 -0.1272 0.3396 0.3396 0.3977 0.3977 0.4766 0.4766 0.5414 0.5414 0.5978 0.5978 0.7000 0.7000 0.7488 0.7488 0.8619 0.8619 0.9324 0.9324 0.9761 0.9761 1.0607 1.0607 1.1286 1.1286 3.1190 3.1190 5.3177 5.3177 5.9710 5.9710 6.5092 6.5092 8.0527 8.0527 8.4615 8.4615 8.6553 8.6553 9.1974 9.1974 10.2014 10.2014 10.9696 10.9696 11.7712 11.7712 12.0504 12.0504 12.2753 12.2753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2004 0.8093 ( 5588 PWs) bands (ev): -32.6543 -32.6543 -32.6531 -32.6531 -13.9135 -13.9135 -13.9091 -13.9091 -13.5476 -13.5476 -13.5379 -13.5379 -13.5275 -13.5275 -13.5175 -13.5175 -0.3928 -0.3928 -0.3523 -0.3523 -0.2924 -0.2924 -0.2749 -0.2749 -0.2311 -0.2311 -0.2149 -0.2149 -0.1588 -0.1588 -0.1294 -0.1294 0.3352 0.3352 0.4271 0.4271 0.4659 0.4659 0.5048 0.5048 0.6286 0.6286 0.7053 0.7053 0.7551 0.7551 0.8466 0.8466 0.9108 0.9108 0.9758 0.9758 1.0667 1.0667 1.1076 1.1076 3.8062 3.8062 4.5341 4.5341 5.3542 5.3542 6.8409 6.8409 7.4325 7.4325 8.7894 8.7894 8.9938 8.9938 10.0048 10.0048 10.4217 10.4217 10.7290 10.7290 11.9814 11.9814 12.1237 12.1238 12.2400 12.2402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3092 0.3092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2004-0.3890 ( 5576 PWs) bands (ev): -32.6553 -32.6553 -32.6523 -32.6523 -13.9171 -13.9171 -13.9031 -13.9031 -13.5494 -13.5494 -13.5358 -13.5358 -13.5236 -13.5236 -13.5174 -13.5174 -0.3703 -0.3703 -0.3433 -0.3433 -0.2826 -0.2826 -0.2451 -0.2451 -0.2114 -0.2114 -0.1665 -0.1665 -0.1328 -0.1328 -0.1073 -0.1073 0.3169 0.3169 0.4042 0.4042 0.4786 0.4786 0.5503 0.5503 0.5995 0.5995 0.6587 0.6587 0.7312 0.7312 0.8103 0.8103 0.8589 0.8589 0.9336 0.9336 1.0470 1.0470 1.0773 1.0773 2.6016 2.6016 4.7325 4.7325 6.2131 6.2131 7.6356 7.6356 8.2852 8.2852 8.9517 8.9517 9.3610 9.3610 9.9316 9.9316 10.2292 10.2292 10.6390 10.6390 11.4924 11.4924 12.1919 12.1919 12.4004 12.4004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9079 0.9079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2004-0.0894 ( 5584 PWs) bands (ev): -32.6568 -32.6568 -32.6508 -32.6508 -13.9229 -13.9229 -13.8965 -13.8965 -13.5586 -13.5586 -13.5334 -13.5334 -13.5236 -13.5236 -13.5068 -13.5068 -0.3957 -0.3957 -0.2846 -0.2846 -0.2530 -0.2530 -0.2436 -0.2436 -0.2024 -0.2024 -0.1671 -0.1671 -0.1229 -0.1229 -0.0663 -0.0663 0.3194 0.3194 0.3648 0.3648 0.4702 0.4702 0.5436 0.5436 0.6155 0.6155 0.6559 0.6559 0.6948 0.6948 0.7236 0.7236 0.9143 0.9143 0.9355 0.9355 0.9897 0.9897 1.0846 1.0846 2.0104 2.0104 5.1022 5.1022 6.9488 6.9488 7.7904 7.7904 8.8595 8.8595 9.0025 9.0025 9.3623 9.3623 9.5127 9.5127 10.3426 10.3426 11.1128 11.1128 11.3372 11.3372 11.5216 11.5216 12.1264 12.1265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.1903 0.1903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4008 0.4203 ( 5594 PWs) bands (ev): -32.6565 -32.6565 -32.6509 -32.6509 -13.9231 -13.9231 -13.9009 -13.9009 -13.5605 -13.5605 -13.5381 -13.5381 -13.5268 -13.5268 -13.5033 -13.5033 -0.3784 -0.3784 -0.3431 -0.3431 -0.3159 -0.3159 -0.2860 -0.2860 -0.2596 -0.2596 -0.2271 -0.2271 -0.1474 -0.1474 -0.1132 -0.1132 0.3202 0.3202 0.4099 0.4099 0.5036 0.5036 0.5315 0.5315 0.6215 0.6215 0.6467 0.6467 0.7683 0.7683 0.8842 0.8842 0.9259 0.9259 0.9909 0.9909 1.0569 1.0569 1.1129 1.1129 3.2792 3.2792 5.1060 5.1060 5.6758 5.6758 7.0558 7.0558 7.7234 7.7234 8.2967 8.2967 9.0621 9.0621 9.2009 9.2009 9.7519 9.7519 11.4159 11.4159 11.6204 11.6204 11.8651 11.8652 12.4061 12.4065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4008 0.7198 ( 5580 PWs) bands (ev): -32.6558 -32.6558 -32.6516 -32.6516 -13.9200 -13.9200 -13.9036 -13.9036 -13.5563 -13.5563 -13.5384 -13.5384 -13.5268 -13.5268 -13.5078 -13.5078 -0.3835 -0.3835 -0.3506 -0.3506 -0.2977 -0.2977 -0.2763 -0.2763 -0.2626 -0.2626 -0.2271 -0.2271 -0.1548 -0.1548 -0.1137 -0.1137 0.3163 0.3163 0.4242 0.4242 0.4803 0.4803 0.5514 0.5514 0.6021 0.6021 0.6825 0.6825 0.7404 0.7404 0.8789 0.8789 0.9248 0.9248 1.0102 1.0102 1.0510 1.0510 1.0915 1.0915 3.7217 3.7217 4.7062 4.7062 5.2605 5.2605 6.9750 6.9750 7.6436 7.6436 8.4334 8.4334 9.3001 9.3001 9.5171 9.5171 10.1135 10.1135 11.0589 11.0589 11.8579 11.8579 11.9670 11.9670 12.1894 12.1895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4008 1.0194 ( 5586 PWs) bands (ev): -32.6547 -32.6547 -32.6529 -32.6529 -13.9146 -13.9146 -13.9062 -13.9062 -13.5481 -13.5481 -13.5370 -13.5370 -13.5251 -13.5251 -13.5162 -13.5162 -0.3664 -0.3664 -0.3313 -0.3313 -0.2846 -0.2846 -0.2566 -0.2566 -0.2243 -0.2243 -0.1851 -0.1851 -0.1273 -0.1273 -0.1027 -0.1027 0.3058 0.3058 0.4199 0.4199 0.4874 0.4874 0.5601 0.5601 0.5866 0.5866 0.6513 0.6513 0.7358 0.7358 0.8235 0.8235 0.8803 0.8803 0.9393 0.9393 1.0182 1.0182 1.0591 1.0591 3.0139 3.0139 4.0675 4.0675 6.4459 6.4459 7.5614 7.5614 8.1919 8.1919 8.6103 8.6103 9.1589 9.1589 10.2063 10.2063 10.7154 10.7154 11.0298 11.0298 11.2864 11.2864 11.8505 11.8505 12.3751 12.3751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4008-0.1789 ( 5561 PWs) bands (ev): -32.6552 -32.6552 -32.6524 -32.6524 -13.9163 -13.9163 -13.9030 -13.9030 -13.5492 -13.5492 -13.5352 -13.5352 -13.5234 -13.5234 -13.5158 -13.5158 -0.3763 -0.3763 -0.2895 -0.2895 -0.2566 -0.2566 -0.2275 -0.2275 -0.2131 -0.2131 -0.1851 -0.1851 -0.1248 -0.1248 -0.0914 -0.0914 0.3212 0.3212 0.3831 0.3831 0.4771 0.4771 0.5261 0.5261 0.6199 0.6199 0.6701 0.6701 0.7383 0.7383 0.7948 0.7948 0.8629 0.8629 0.8958 0.8958 0.9616 0.9616 1.0521 1.0521 2.5446 2.5446 4.0126 4.0126 7.2824 7.2824 7.7634 7.7634 8.6792 8.6792 8.8043 8.8043 9.8439 9.8439 9.9627 9.9627 10.2590 10.2590 10.6703 10.6703 11.2612 11.2612 12.1998 12.2001 12.3402 12.3407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4008 0.1207 ( 5585 PWs) bands (ev): -32.6563 -32.6563 -32.6513 -32.6513 -13.9213 -13.9213 -13.9000 -13.9000 -13.5571 -13.5571 -13.5368 -13.5368 -13.5239 -13.5239 -13.5074 -13.5074 -0.3814 -0.3814 -0.3111 -0.3111 -0.2988 -0.2988 -0.2594 -0.2594 -0.2265 -0.2265 -0.1783 -0.1783 -0.1355 -0.1355 -0.0894 -0.0894 0.3103 0.3103 0.4141 0.4141 0.4879 0.4879 0.5425 0.5425 0.6029 0.6029 0.6535 0.6535 0.6953 0.6953 0.8461 0.8461 0.8818 0.8818 0.9472 0.9472 1.0330 1.0330 1.0800 1.0800 2.5477 2.5477 4.8254 4.8254 6.7130 6.7130 7.5123 7.5123 7.7765 7.7765 8.7517 8.7517 8.9804 8.9804 9.8908 9.8908 10.3025 10.3025 11.0786 11.0786 11.5913 11.5913 12.0608 12.0608 12.3325 12.3326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5455 0.5455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0161 0.1118 ( 5573 PWs) bands (ev): -32.6565 -32.6565 -32.6512 -32.6512 -13.9215 -13.9215 -13.8979 -13.8979 -13.5563 -13.5563 -13.5342 -13.5342 -13.5233 -13.5233 -13.5090 -13.5090 -0.3907 -0.3907 -0.2872 -0.2872 -0.2520 -0.2520 -0.2392 -0.2392 -0.2081 -0.2081 -0.1660 -0.1660 -0.1247 -0.1247 -0.0767 -0.0767 0.3252 0.3252 0.3667 0.3667 0.4677 0.4677 0.5432 0.5432 0.6151 0.6151 0.6629 0.6629 0.7001 0.7001 0.7405 0.7405 0.9052 0.9052 0.9265 0.9265 0.9818 0.9818 1.0761 1.0761 2.1223 2.1223 4.8161 4.8161 7.0011 7.0011 7.8276 7.8276 8.8016 8.8016 8.8880 8.8880 9.5697 9.5697 9.7187 9.7187 10.2834 10.2834 11.0036 11.0036 11.4391 11.4392 11.5636 11.5636 12.1306 12.1306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0161 0.4113 ( 5580 PWs) bands (ev): -32.6549 -32.6549 -32.6527 -32.6527 -13.9155 -13.9155 -13.9049 -13.9049 -13.5471 -13.5471 -13.5367 -13.5367 -13.5248 -13.5248 -13.5179 -13.5179 -0.3681 -0.3681 -0.3408 -0.3408 -0.2827 -0.2827 -0.2468 -0.2468 -0.2142 -0.2142 -0.1730 -0.1730 -0.1328 -0.1328 -0.1063 -0.1063 0.3140 0.3140 0.4070 0.4070 0.4829 0.4829 0.5541 0.5541 0.5935 0.5935 0.6570 0.6570 0.7390 0.7390 0.8221 0.8221 0.8498 0.8498 0.9344 0.9344 1.0391 1.0391 1.0706 1.0706 2.7424 2.7424 4.4784 4.4784 6.2598 6.2598 7.6008 7.6008 8.2550 8.2550 8.9640 8.9640 9.3187 9.3187 10.0021 10.0021 10.3587 10.3587 10.6910 10.6910 11.5095 11.5095 12.0635 12.0635 12.4388 12.4388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8003 0.8003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0161 0.7109 ( 5588 PWs) bands (ev): -32.6547 -32.6547 -32.6526 -32.6526 -13.9153 -13.9153 -13.9075 -13.9075 -13.5502 -13.5502 -13.5373 -13.5373 -13.5276 -13.5276 -13.5152 -13.5152 -0.3922 -0.3922 -0.3502 -0.3502 -0.2941 -0.2941 -0.2753 -0.2753 -0.2373 -0.2373 -0.2171 -0.2171 -0.1613 -0.1613 -0.1241 -0.1241 0.3286 0.3286 0.4287 0.4287 0.4658 0.4658 0.5193 0.5193 0.6219 0.6219 0.7070 0.7070 0.7413 0.7413 0.8560 0.8560 0.9130 0.9130 0.9870 0.9870 1.0676 1.0676 1.0974 1.0974 3.8899 3.8899 4.4995 4.4995 5.2460 5.2460 6.8641 6.8641 7.4899 7.4899 8.7847 8.7847 8.9979 8.9979 9.9514 9.9514 10.3969 10.3969 10.8440 10.8440 11.9000 11.9000 12.1083 12.1083 12.1726 12.1726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2490 0.2490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0161-0.4873 ( 5598 PWs) bands (ev): -32.6563 -32.6563 -32.6511 -32.6511 -13.9223 -13.9223 -13.9011 -13.9011 -13.5590 -13.5590 -13.5362 -13.5362 -13.5279 -13.5279 -13.5061 -13.5061 -0.3794 -0.3794 -0.3499 -0.3499 -0.3190 -0.3190 -0.2834 -0.2834 -0.2378 -0.2378 -0.2084 -0.2084 -0.1605 -0.1605 -0.1208 -0.1208 0.3336 0.3336 0.4000 0.4000 0.4863 0.4863 0.5383 0.5383 0.6015 0.6015 0.6868 0.6868 0.7533 0.7533 0.8683 0.8683 0.9321 0.9321 0.9803 0.9803 1.0619 1.0619 1.1248 1.1248 3.1247 3.1247 5.3386 5.3386 5.8580 5.8580 6.6511 6.6511 8.0978 8.0978 8.3624 8.3624 8.7230 8.7230 9.1195 9.1195 10.0665 10.0665 11.1280 11.1280 11.7293 11.7293 11.9618 11.9618 12.2902 12.2903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0161-0.1878 ( 5593 PWs) bands (ev): -32.6570 -32.6570 -32.6505 -32.6505 -13.9245 -13.9245 -13.8968 -13.8968 -13.5616 -13.5616 -13.5347 -13.5347 -13.5251 -13.5251 -13.5031 -13.5031 -0.3922 -0.3922 -0.3198 -0.3198 -0.2903 -0.2903 -0.2590 -0.2590 -0.2090 -0.2090 -0.1701 -0.1701 -0.1407 -0.1407 -0.0858 -0.0858 0.3148 0.3148 0.3974 0.3974 0.4859 0.4859 0.5410 0.5410 0.6028 0.6028 0.6643 0.6643 0.6872 0.6872 0.7932 0.7932 0.9091 0.9091 0.9513 0.9513 1.0663 1.0663 1.0948 1.0948 2.2350 2.2350 5.5216 5.5216 6.9512 6.9512 7.3820 7.3820 7.6725 7.6725 8.8405 8.8405 8.9107 8.9107 9.2989 9.2989 10.1630 10.1630 11.1296 11.1296 11.6999 11.6999 12.0741 12.0741 12.3466 12.3466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2165 0.3219 ( 5583 PWs) bands (ev): -32.6559 -32.6559 -32.6516 -32.6516 -13.9197 -13.9197 -13.9016 -13.9016 -13.5547 -13.5547 -13.5373 -13.5373 -13.5240 -13.5240 -13.5094 -13.5094 -0.3769 -0.3769 -0.3162 -0.3162 -0.2932 -0.2932 -0.2598 -0.2598 -0.2281 -0.2281 -0.1819 -0.1819 -0.1344 -0.1344 -0.0917 -0.0917 0.3081 0.3081 0.4176 0.4176 0.4875 0.4875 0.5469 0.5469 0.6009 0.6009 0.6497 0.6497 0.7047 0.7047 0.8536 0.8536 0.8764 0.8764 0.9455 0.9455 1.0223 1.0223 1.0742 1.0742 2.6859 2.6859 4.5709 4.5709 6.6454 6.6454 7.5351 7.5351 7.8779 7.8779 8.6551 8.6551 9.0216 9.0216 10.1622 10.1622 10.3520 10.3520 11.0037 11.0037 11.5251 11.5251 12.0637 12.0637 12.2842 12.2842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0549 0.0549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2165 0.6215 ( 5576 PWs) bands (ev): -32.6542 -32.6542 -32.6531 -32.6531 -13.9135 -13.9135 -13.9088 -13.9088 -13.5464 -13.5464 -13.5378 -13.5378 -13.5275 -13.5275 -13.5190 -13.5190 -0.3619 -0.3619 -0.3520 -0.3520 -0.3090 -0.3090 -0.2735 -0.2735 -0.2316 -0.2316 -0.2078 -0.2078 -0.1701 -0.1701 -0.1440 -0.1440 0.3331 0.3331 0.4160 0.4160 0.4716 0.4716 0.5240 0.5240 0.6371 0.6371 0.7020 0.7020 0.7504 0.7504 0.8403 0.8403 0.9441 0.9441 1.0004 1.0004 1.0414 1.0414 1.0721 1.0721 3.6934 3.6934 4.6097 4.6097 5.4674 5.4674 6.2284 6.2284 8.6506 8.6506 8.7440 8.7440 9.2963 9.2963 9.8809 9.8809 10.1496 10.1496 10.3606 10.3606 11.9001 11.9002 12.0420 12.0421 12.1507 12.1512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2165 0.9210 ( 5580 PWs) bands (ev): -32.6550 -32.6550 -32.6524 -32.6524 -13.9166 -13.9166 -13.9060 -13.9060 -13.5507 -13.5507 -13.5369 -13.5369 -13.5273 -13.5273 -13.5155 -13.5155 -0.3653 -0.3653 -0.3491 -0.3491 -0.3118 -0.3118 -0.2750 -0.2750 -0.2402 -0.2402 -0.2116 -0.2116 -0.1667 -0.1667 -0.1342 -0.1342 0.3299 0.3299 0.4178 0.4178 0.4722 0.4722 0.5313 0.5313 0.6236 0.6236 0.7075 0.7075 0.7419 0.7419 0.8523 0.8523 0.9420 0.9420 0.9973 0.9973 1.0434 1.0434 1.0805 1.0805 3.5928 3.5928 4.7461 4.7461 5.4517 5.4517 6.3561 6.3561 8.5366 8.5366 8.8165 8.8165 8.9996 8.9996 9.7811 9.7811 10.0153 10.0153 10.6545 10.6545 11.8317 11.8317 12.0079 12.0079 12.1926 12.1928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2263 0.2263 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2165-0.2772 ( 5584 PWs) bands (ev): -32.6564 -32.6564 -32.6511 -32.6511 -13.9218 -13.9218 -13.8999 -13.8999 -13.5586 -13.5586 -13.5375 -13.5375 -13.5230 -13.5230 -13.5058 -13.5058 -0.3831 -0.3831 -0.3202 -0.3202 -0.2910 -0.2910 -0.2602 -0.2602 -0.2352 -0.2352 -0.1786 -0.1786 -0.1356 -0.1356 -0.0850 -0.0850 0.3083 0.3083 0.4224 0.4224 0.4904 0.4904 0.5394 0.5394 0.6023 0.6023 0.6514 0.6514 0.6866 0.6866 0.8584 0.8584 0.8803 0.8803 0.9475 0.9475 1.0311 1.0311 1.0827 1.0827 2.5959 2.5959 4.8805 4.8805 6.4808 6.4808 7.3549 7.3549 7.9549 7.9549 8.5268 8.5268 9.1715 9.1715 9.8759 9.8759 10.3656 10.3656 11.2307 11.2307 11.5920 11.5920 11.9365 11.9365 12.3639 12.3639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2165 0.0224 ( 5575 PWs) bands (ev): -32.6568 -32.6568 -32.6509 -32.6509 -13.9229 -13.9229 -13.8979 -13.8979 -13.5604 -13.5604 -13.5375 -13.5375 -13.5209 -13.5209 -13.5031 -13.5031 -0.3977 -0.3977 -0.3040 -0.3040 -0.2420 -0.2420 -0.2292 -0.2292 -0.2210 -0.2210 -0.1731 -0.1731 -0.1174 -0.1174 -0.1049 -0.1049 0.3251 0.3251 0.4024 0.4024 0.4716 0.4716 0.5197 0.5197 0.6131 0.6131 0.6547 0.6547 0.7168 0.7168 0.7994 0.7994 0.8511 0.8511 0.8972 0.8972 1.0153 1.0153 1.0806 1.0806 2.2719 2.2719 4.9431 4.9431 6.3113 6.3113 7.7617 7.7617 8.5720 8.5720 8.8486 8.8486 9.6392 9.6392 9.8552 9.8552 10.0597 10.0597 11.3653 11.3653 11.4177 11.4177 11.9792 11.9792 12.1752 12.1753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4169 0.5320 ( 5583 PWs) bands (ev): -32.6555 -32.6555 -32.6519 -32.6519 -13.9186 -13.9186 -13.9048 -13.9048 -13.5543 -13.5543 -13.5381 -13.5381 -13.5273 -13.5273 -13.5100 -13.5100 -0.3871 -0.3871 -0.3498 -0.3498 -0.2965 -0.2965 -0.2754 -0.2754 -0.2550 -0.2550 -0.2228 -0.2228 -0.1592 -0.1592 -0.1161 -0.1161 0.3188 0.3188 0.4268 0.4268 0.4736 0.4736 0.5446 0.5446 0.6067 0.6067 0.6966 0.6966 0.7329 0.7329 0.8726 0.8726 0.9209 0.9209 1.0051 1.0051 1.0599 1.0599 1.0879 1.0879 3.8297 3.8297 4.6108 4.6108 5.1941 5.1941 6.9287 6.9287 7.6192 7.6192 8.4894 8.4894 9.2605 9.2605 9.6997 9.6997 10.2273 10.2273 11.0024 11.0024 11.8398 11.8398 11.9873 11.9873 12.1859 12.1860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4169 0.8316 ( 5576 PWs) bands (ev): -32.6543 -32.6543 -32.6531 -32.6531 -13.9138 -13.9138 -13.9084 -13.9084 -13.5465 -13.5465 -13.5379 -13.5379 -13.5268 -13.5268 -13.5195 -13.5195 -0.3667 -0.3667 -0.3554 -0.3554 -0.3050 -0.3050 -0.2735 -0.2735 -0.2301 -0.2301 -0.2052 -0.2052 -0.1678 -0.1678 -0.1436 -0.1436 0.3374 0.3374 0.4150 0.4150 0.4705 0.4705 0.5170 0.5170 0.6356 0.6356 0.7032 0.7032 0.7579 0.7579 0.8363 0.8363 0.9407 0.9407 0.9834 0.9834 1.0478 1.0478 1.0875 1.0875 3.6125 3.6125 4.6870 4.6870 5.5266 5.5266 6.2861 6.2861 8.3102 8.3102 8.8105 8.8105 9.3231 9.3231 9.8442 9.8442 10.1945 10.1945 10.3763 10.3763 11.9261 11.9261 12.0904 12.0905 12.2503 12.2510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4169 1.1312 ( 5584 PWs) bands (ev): -32.6549 -32.6549 -32.6527 -32.6527 -13.9152 -13.9152 -13.9059 -13.9059 -13.5500 -13.5500 -13.5377 -13.5377 -13.5241 -13.5241 -13.5144 -13.5144 -0.3686 -0.3686 -0.3434 -0.3434 -0.2804 -0.2804 -0.2529 -0.2529 -0.2292 -0.2292 -0.1828 -0.1828 -0.1286 -0.1286 -0.0979 -0.0979 0.3047 0.3047 0.4272 0.4272 0.4860 0.4860 0.5606 0.5606 0.5840 0.5840 0.6500 0.6500 0.7302 0.7302 0.8200 0.8200 0.8795 0.8795 0.9364 0.9364 1.0290 1.0290 1.0628 1.0628 3.0697 3.0697 4.1269 4.1269 6.1928 6.1928 7.5192 7.5192 8.2491 8.2491 8.3409 8.3409 9.4125 9.4125 10.3865 10.3865 10.6648 10.6648 11.1228 11.1228 11.2891 11.2891 11.8751 11.8751 12.2895 12.2896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4169-0.0671 ( 5572 PWs) bands (ev): -32.6560 -32.6560 -32.6517 -32.6517 -13.9193 -13.9193 -13.9022 -13.9022 -13.5567 -13.5567 -13.5406 -13.5406 -13.5191 -13.5191 -13.5058 -13.5058 -0.3886 -0.3886 -0.3205 -0.3205 -0.2583 -0.2583 -0.2488 -0.2488 -0.2026 -0.2026 -0.1647 -0.1647 -0.1240 -0.1240 -0.1052 -0.1052 0.3248 0.3248 0.4278 0.4278 0.4761 0.4761 0.5161 0.5161 0.6080 0.6080 0.6548 0.6548 0.7367 0.7367 0.7789 0.7789 0.8611 0.8611 0.8873 0.8873 0.9960 0.9960 1.0713 1.0713 2.7708 2.7708 4.3811 4.3811 5.8502 5.8502 7.1815 7.1815 8.6783 8.6783 9.4370 9.4370 9.7634 9.7634 10.1572 10.1572 10.7248 10.7248 11.2364 11.2364 11.3340 11.3340 11.9503 11.9503 12.1866 12.1866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4169 0.2325 ( 5584 PWs) bands (ev): -32.6562 -32.6562 -32.6514 -32.6514 -13.9209 -13.9209 -13.9020 -13.9020 -13.5589 -13.5589 -13.5408 -13.5408 -13.5212 -13.5212 -13.5036 -13.5036 -0.3821 -0.3821 -0.3596 -0.3596 -0.2798 -0.2798 -0.2569 -0.2569 -0.2402 -0.2402 -0.1800 -0.1800 -0.1338 -0.1338 -0.0795 -0.0795 0.2977 0.2977 0.4589 0.4589 0.4827 0.4827 0.5460 0.5460 0.6020 0.6020 0.6308 0.6308 0.6847 0.6847 0.8336 0.8336 0.9037 0.9037 0.9343 0.9343 1.0417 1.0417 1.0854 1.0854 3.0070 3.0070 4.8402 4.8402 5.6613 5.6613 6.8571 6.8571 7.6553 7.6553 8.8716 8.8716 9.8262 9.8262 10.1411 10.1411 10.6746 10.6746 11.3485 11.3485 11.4075 11.4075 11.8509 11.8509 12.3805 12.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3847-0.3085 ( 5596 PWs) bands (ev): -32.6559 -32.6559 -32.6515 -32.6515 -13.9203 -13.9203 -13.9026 -13.9026 -13.5552 -13.5552 -13.5358 -13.5358 -13.5286 -13.5286 -13.5101 -13.5101 -0.3772 -0.3772 -0.3648 -0.3648 -0.3074 -0.3074 -0.2774 -0.2774 -0.2324 -0.2324 -0.1928 -0.1928 -0.1642 -0.1642 -0.1325 -0.1325 0.3470 0.3470 0.3963 0.3963 0.4679 0.4679 0.5367 0.5367 0.6013 0.6013 0.7104 0.7104 0.7467 0.7467 0.8558 0.8558 0.9306 0.9306 0.9703 0.9703 1.0602 1.0602 1.1315 1.1315 3.1372 3.1372 5.2477 5.2477 6.0794 6.0794 6.4194 6.4194 7.9997 7.9997 8.2632 8.2632 8.8766 8.8766 9.3087 9.3087 10.3263 10.3263 10.8163 10.8163 11.7757 11.7757 12.1557 12.1557 12.2769 12.2769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3847-0.0089 ( 5572 PWs) bands (ev): -32.6549 -32.6549 -32.6526 -32.6526 -13.9157 -13.9157 -13.9045 -13.9045 -13.5475 -13.5475 -13.5364 -13.5364 -13.5237 -13.5237 -13.5188 -13.5188 -0.3696 -0.3696 -0.3503 -0.3503 -0.2819 -0.2819 -0.2414 -0.2414 -0.2131 -0.2131 -0.1621 -0.1621 -0.1335 -0.1335 -0.1079 -0.1079 0.3176 0.3176 0.4064 0.4064 0.4796 0.4796 0.5495 0.5495 0.5953 0.5953 0.6619 0.6619 0.7380 0.7380 0.8070 0.8070 0.8470 0.8470 0.9319 0.9319 1.0463 1.0463 1.0817 1.0817 2.6753 2.6753 4.7526 4.7526 5.9168 5.9168 7.6034 7.6034 8.3814 8.3814 9.0055 9.0055 9.4266 9.4266 9.9627 9.9627 10.2811 10.2811 10.7080 10.7080 11.4786 11.4786 12.1936 12.1936 12.3668 12.3668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1588 0.1588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3847 0.2906 ( 5557 PWs) bands (ev): -32.6544 -32.6544 -32.6532 -32.6532 -13.9125 -13.9125 -13.9079 -13.9079 -13.5485 -13.5485 -13.5398 -13.5398 -13.5217 -13.5217 -13.5134 -13.5134 -0.3767 -0.3767 -0.3116 -0.3116 -0.2858 -0.2858 -0.2500 -0.2500 -0.1891 -0.1891 -0.1523 -0.1523 -0.1231 -0.1231 -0.0979 -0.0979 0.3444 0.3444 0.4015 0.4015 0.4523 0.4523 0.5456 0.5456 0.6081 0.6081 0.6711 0.6711 0.7052 0.7052 0.7760 0.7760 0.8335 0.8335 0.9393 0.9393 0.9759 0.9759 1.0528 1.0528 2.9002 2.9002 4.1986 4.1986 5.4566 5.4566 7.8213 7.8213 8.5998 8.5998 9.6776 9.6776 10.0099 10.0099 10.4760 10.4760 10.7234 10.7234 11.0062 11.0062 11.1595 11.1595 11.7957 11.7957 12.2321 12.2321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3847-0.9076 ( 5568 PWs) bands (ev): -32.6555 -32.6555 -32.6520 -32.6520 -13.9178 -13.9178 -13.9052 -13.9052 -13.5562 -13.5562 -13.5418 -13.5418 -13.5208 -13.5208 -13.5060 -13.5060 -0.3892 -0.3892 -0.3705 -0.3705 -0.2858 -0.2858 -0.2554 -0.2554 -0.2185 -0.2185 -0.1793 -0.1793 -0.1298 -0.1298 -0.0831 -0.0831 0.2956 0.2956 0.4552 0.4552 0.4969 0.4969 0.5513 0.5513 0.5812 0.5812 0.6411 0.6411 0.7092 0.7092 0.7925 0.7925 0.8781 0.8781 0.9306 0.9306 1.0663 1.0663 1.0884 1.0884 3.4793 3.4793 4.5214 4.5214 5.1858 5.1858 6.9167 6.9167 7.2051 7.2051 9.2667 9.2667 10.1250 10.1250 10.5491 10.5491 10.8788 10.8788 11.2091 11.2091 11.5207 11.5207 11.9270 11.9271 12.1908 12.1909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3847-0.6080 ( 5566 PWs) bands (ev): -32.6561 -32.6561 -32.6513 -32.6513 -13.9213 -13.9213 -13.9031 -13.9031 -13.5597 -13.5597 -13.5391 -13.5391 -13.5259 -13.5259 -13.5038 -13.5038 -0.4155 -0.4155 -0.3520 -0.3520 -0.3004 -0.3004 -0.2841 -0.2841 -0.2411 -0.2411 -0.2226 -0.2226 -0.1595 -0.1595 -0.0970 -0.0970 0.3039 0.3039 0.4287 0.4287 0.4916 0.4916 0.5653 0.5653 0.5774 0.5774 0.6774 0.6774 0.7234 0.7234 0.8607 0.8607 0.9306 0.9306 0.9969 0.9969 1.0947 1.0947 1.1095 1.1095 4.1307 4.1307 4.4777 4.4777 5.2610 5.2610 6.6544 6.6544 7.6662 7.6662 7.7962 7.7962 9.2761 9.2761 9.5290 9.5290 10.6403 10.6403 11.4586 11.4586 11.6436 11.6436 11.8866 11.8869 12.2537 12.2542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1843-0.0983 ( 5589 PWs) bands (ev): -32.6564 -32.6564 -32.6511 -32.6511 -13.9219 -13.9219 -13.8985 -13.8985 -13.5565 -13.5565 -13.5340 -13.5340 -13.5255 -13.5255 -13.5096 -13.5096 -0.3824 -0.3824 -0.3436 -0.3436 -0.2797 -0.2797 -0.2450 -0.2450 -0.2024 -0.2024 -0.1568 -0.1568 -0.1351 -0.1351 -0.1036 -0.1036 0.3167 0.3167 0.3987 0.3987 0.4668 0.4668 0.5512 0.5512 0.6109 0.6109 0.6539 0.6539 0.7173 0.7173 0.7673 0.7673 0.9028 0.9028 0.9333 0.9333 1.0710 1.0710 1.0932 1.0932 2.2662 2.2662 5.5153 5.5153 6.2005 6.2005 7.7346 7.7346 8.4214 8.4214 8.6951 8.6951 9.1138 9.1138 9.2711 9.2711 10.4158 10.4158 10.7320 10.7320 11.4451 11.4451 12.0904 12.0904 12.4872 12.4873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1843 0.2012 ( 5583 PWs) bands (ev): -32.6552 -32.6552 -32.6525 -32.6525 -13.9163 -13.9163 -13.9029 -13.9029 -13.5484 -13.5484 -13.5349 -13.5349 -13.5237 -13.5237 -13.5170 -13.5170 -0.3764 -0.3764 -0.3009 -0.3009 -0.2788 -0.2788 -0.2424 -0.2424 -0.1901 -0.1901 -0.1488 -0.1488 -0.1268 -0.1268 -0.0818 -0.0818 0.3411 0.3411 0.3927 0.3927 0.4252 0.4252 0.5609 0.5609 0.6107 0.6107 0.6723 0.6723 0.6925 0.6925 0.7371 0.7371 0.8886 0.8886 0.9478 0.9478 0.9615 0.9615 1.0579 1.0579 2.3713 2.3713 4.7920 4.7920 5.6168 5.6168 8.6570 8.6570 8.8305 8.8305 9.6630 9.6630 9.8979 9.8979 10.0702 10.0702 10.2550 10.2550 10.7124 10.7124 11.1562 11.1562 11.3075 11.3075 12.2362 12.2364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1843 0.5008 ( 5572 PWs) bands (ev): -32.6543 -32.6543 -32.6533 -32.6533 -13.9119 -13.9119 -13.9095 -13.9095 -13.5489 -13.5489 -13.5392 -13.5392 -13.5240 -13.5240 -13.5140 -13.5140 -0.3830 -0.3830 -0.3588 -0.3588 -0.2831 -0.2831 -0.2462 -0.2462 -0.2146 -0.2146 -0.1715 -0.1715 -0.1299 -0.1299 -0.0955 -0.0955 0.3082 0.3082 0.4285 0.4285 0.4957 0.4957 0.5452 0.5452 0.5777 0.5777 0.6630 0.6630 0.7454 0.7454 0.7845 0.7845 0.8431 0.8431 0.9306 0.9306 1.0518 1.0518 1.0898 1.0898 3.1533 3.1533 4.6709 4.6709 5.1806 5.1806 7.2121 7.2121 8.0241 8.0241 8.9463 8.9463 9.8032 9.8032 10.4766 10.4766 10.7304 10.7304 10.9539 10.9539 11.6977 11.6977 11.9658 11.9658 12.2497 12.2498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9363 0.9363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1843-0.6975 ( 5570 PWs) bands (ev): -32.6558 -32.6558 -32.6515 -32.6515 -13.9200 -13.9200 -13.9041 -13.9041 -13.5579 -13.5579 -13.5384 -13.5384 -13.5265 -13.5265 -13.5062 -13.5062 -0.4179 -0.4179 -0.3506 -0.3506 -0.3020 -0.3020 -0.2801 -0.2801 -0.2347 -0.2347 -0.2205 -0.2205 -0.1592 -0.1592 -0.1006 -0.1006 0.3080 0.3080 0.4328 0.4328 0.4830 0.4830 0.5466 0.5466 0.5857 0.5857 0.7004 0.7004 0.7170 0.7170 0.8547 0.8547 0.9223 0.9223 0.9902 0.9902 1.0938 1.0938 1.1176 1.1176 4.2269 4.2269 4.3778 4.3778 5.2505 5.2505 6.5919 6.5919 7.7237 7.7237 7.8150 7.8150 9.0924 9.0924 9.7445 9.7445 10.7711 10.7711 11.2884 11.2884 11.7824 11.7825 11.9378 11.9378 12.2303 12.2304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1843-0.3979 ( 5612 PWs) bands (ev): -32.6566 -32.6566 -32.6508 -32.6508 -13.9238 -13.9238 -13.8998 -13.8998 -13.5611 -13.5611 -13.5345 -13.5345 -13.5296 -13.5296 -13.5036 -13.5036 -0.3874 -0.3874 -0.3591 -0.3591 -0.3170 -0.3170 -0.2856 -0.2856 -0.2256 -0.2256 -0.1894 -0.1894 -0.1665 -0.1665 -0.1264 -0.1264 0.3414 0.3414 0.3823 0.3823 0.5006 0.5006 0.5309 0.5309 0.6004 0.6004 0.6922 0.6922 0.7262 0.7262 0.8690 0.8690 0.9388 0.9388 0.9830 0.9830 1.0701 1.0701 1.1426 1.1426 2.9413 2.9413 5.7360 5.7360 6.0901 6.0901 6.6600 6.6600 7.6516 7.6516 8.4571 8.4571 8.5935 8.5935 8.7854 8.7854 10.3961 10.3961 10.7968 10.7968 11.9442 11.9442 12.0704 12.0704 12.2587 12.2587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0322-0.2236 ( 5570 PWs) bands (ev): -32.6547 -32.6547 -32.6529 -32.6529 -13.9143 -13.9143 -13.9050 -13.9050 -13.5464 -13.5464 -13.5359 -13.5359 -13.5254 -13.5254 -13.5162 -13.5162 -0.3730 -0.3730 -0.2895 -0.2895 -0.2540 -0.2540 -0.2238 -0.2238 -0.2109 -0.2109 -0.1973 -0.1973 -0.1285 -0.1285 -0.0915 -0.0915 0.3184 0.3184 0.3856 0.3856 0.4860 0.4860 0.5151 0.5151 0.6234 0.6234 0.6701 0.6701 0.7540 0.7540 0.8198 0.8198 0.8399 0.8399 0.8836 0.8836 0.9568 0.9568 1.0467 1.0467 2.7158 2.7158 3.7631 3.7631 7.5233 7.5233 7.5398 7.5398 8.7246 8.7246 8.8014 8.8014 9.8187 9.8187 9.9288 9.9288 10.3027 10.3027 10.6173 10.6173 11.2271 11.2271 12.1211 12.1211 12.4123 12.4123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0322 0.0760 ( 5584 PWs) bands (ev): -32.6555 -32.6555 -32.6520 -32.6520 -13.9180 -13.9180 -13.9031 -13.9031 -13.5525 -13.5525 -13.5373 -13.5373 -13.5240 -13.5240 -13.5120 -13.5120 -0.3725 -0.3725 -0.3222 -0.3222 -0.2881 -0.2881 -0.2601 -0.2601 -0.2279 -0.2279 -0.1847 -0.1847 -0.1324 -0.1324 -0.0946 -0.0946 0.3065 0.3065 0.4198 0.4198 0.4876 0.4876 0.5513 0.5513 0.5969 0.5969 0.6484 0.6484 0.7152 0.7152 0.8447 0.8447 0.8822 0.8822 0.9435 0.9435 1.0155 1.0155 1.0681 1.0681 2.8273 2.8273 4.3386 4.3386 6.5768 6.5768 7.5524 7.5524 8.0015 8.0015 8.5757 8.5757 9.0653 9.0653 10.3352 10.3352 10.4451 10.4451 10.9636 10.9636 11.4393 11.4393 11.9992 11.9992 12.2939 12.2939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0322 0.3756 ( 5588 PWs) bands (ev): -32.6563 -32.6563 -32.6511 -32.6511 -13.9222 -13.9222 -13.9017 -13.9017 -13.5596 -13.5596 -13.5384 -13.5384 -13.5260 -13.5260 -13.5048 -13.5048 -0.3787 -0.3787 -0.3494 -0.3494 -0.3024 -0.3024 -0.2839 -0.2839 -0.2664 -0.2664 -0.2323 -0.2323 -0.1471 -0.1471 -0.1114 -0.1114 0.3164 0.3164 0.4178 0.4178 0.4929 0.4929 0.5459 0.5459 0.6106 0.6106 0.6551 0.6551 0.7596 0.7596 0.8868 0.8868 0.9267 0.9267 1.0015 1.0015 1.0494 1.0494 1.1030 1.1030 3.4812 3.4812 4.8944 4.8944 5.4875 5.4875 7.0789 7.0789 7.6162 7.6162 8.4291 8.4291 9.1260 9.1260 9.3344 9.3344 9.8676 9.8676 11.2194 11.2194 11.8159 11.8159 11.8922 11.8922 12.3119 12.3120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1682-0.0134 ( 5582 PWs) bands (ev): -32.6545 -32.6545 -32.6530 -32.6530 -13.9141 -13.9141 -13.9063 -13.9063 -13.5462 -13.5462 -13.5368 -13.5368 -13.5256 -13.5256 -13.5179 -13.5179 -0.3664 -0.3664 -0.3377 -0.3377 -0.2834 -0.2834 -0.2495 -0.2495 -0.2170 -0.2170 -0.1796 -0.1796 -0.1304 -0.1304 -0.1056 -0.1056 0.3107 0.3107 0.4112 0.4112 0.4858 0.4858 0.5580 0.5580 0.5884 0.5884 0.6555 0.6555 0.7438 0.7438 0.8209 0.8209 0.8568 0.8568 0.9350 0.9350 1.0322 1.0322 1.0642 1.0642 2.8796 2.8796 4.2593 4.2593 6.3180 6.3180 7.5770 7.5770 8.2317 8.2317 8.8929 8.8929 9.2523 9.2523 10.0509 10.0509 10.5327 10.5327 10.8004 10.8004 11.4787 11.4787 11.9310 11.9310 12.4360 12.4362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1682 0.2861 ( 5594 PWs) bands (ev): -32.6555 -32.6555 -32.6519 -32.6519 -13.9186 -13.9186 -13.9041 -13.9041 -13.5530 -13.5530 -13.5366 -13.5366 -13.5275 -13.5275 -13.5129 -13.5129 -0.3704 -0.3704 -0.3551 -0.3551 -0.3107 -0.3107 -0.2757 -0.2757 -0.2377 -0.2377 -0.2059 -0.2059 -0.1641 -0.1641 -0.1322 -0.1322 0.3369 0.3369 0.4107 0.4107 0.4684 0.4684 0.5334 0.5334 0.6104 0.6104 0.7080 0.7080 0.7535 0.7535 0.8523 0.8523 0.9372 0.9372 0.9747 0.9747 1.0519 1.0519 1.1090 1.1090 3.3380 3.3380 5.0128 5.0128 5.7285 5.7285 6.3670 6.3670 8.4750 8.4750 8.5041 8.5041 8.8279 8.8279 9.5967 9.5967 10.0542 10.0542 10.7870 10.7870 11.8512 11.8512 12.0317 12.0318 12.2720 12.2720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1682 0.5857 ( 5571 PWs) bands (ev): -32.6561 -32.6561 -32.6513 -32.6513 -13.9213 -13.9213 -13.9028 -13.9028 -13.5593 -13.5593 -13.5388 -13.5388 -13.5257 -13.5257 -13.5049 -13.5049 -0.3994 -0.3994 -0.3523 -0.3523 -0.2955 -0.2955 -0.2810 -0.2810 -0.2588 -0.2588 -0.2286 -0.2286 -0.1548 -0.1548 -0.1017 -0.1017 0.3090 0.3090 0.4261 0.4261 0.4883 0.4883 0.5636 0.5636 0.5887 0.5887 0.6677 0.6677 0.7361 0.7361 0.8772 0.8772 0.9273 0.9273 1.0055 1.0055 1.0704 1.0704 1.1005 1.1005 3.8905 3.8905 4.5750 4.5750 5.2959 5.2959 7.0432 7.0432 7.4862 7.4862 8.0313 8.0313 9.3132 9.3132 9.4543 9.4543 10.3235 10.3235 11.2842 11.2842 11.7674 11.7674 11.9000 11.9000 12.3292 12.3294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1682-0.6126 ( 5579 PWs) bands (ev): -32.6560 -32.6560 -32.6516 -32.6516 -13.9199 -13.9199 -13.9029 -13.9029 -13.5581 -13.5581 -13.5409 -13.5409 -13.5209 -13.5209 -13.5047 -13.5047 -0.3809 -0.3809 -0.3661 -0.3661 -0.2815 -0.2815 -0.2557 -0.2557 -0.2340 -0.2340 -0.1804 -0.1804 -0.1329 -0.1329 -0.0805 -0.0805 0.2969 0.2969 0.4610 0.4610 0.4823 0.4823 0.5499 0.5499 0.5966 0.5966 0.6318 0.6318 0.6919 0.6919 0.8208 0.8208 0.9019 0.9019 0.9308 0.9308 1.0488 1.0488 1.0838 1.0838 3.1441 3.1441 4.6815 4.6815 5.5773 5.5773 6.8796 6.8796 7.5206 7.5206 8.9594 8.9594 9.9278 9.9278 10.3153 10.3153 10.7354 10.7354 11.3001 11.3001 11.3702 11.3702 11.8963 11.8963 12.2941 12.2941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8483 0.8483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1682-0.3130 ( 5581 PWs) bands (ev): -32.6551 -32.6551 -32.6525 -32.6525 -13.9155 -13.9155 -13.9051 -13.9051 -13.5508 -13.5508 -13.5399 -13.5399 -13.5212 -13.5212 -13.5113 -13.5113 -0.3791 -0.3791 -0.3122 -0.3122 -0.2659 -0.2659 -0.2456 -0.2456 -0.2009 -0.2009 -0.1652 -0.1652 -0.1267 -0.1267 -0.0987 -0.0987 0.3279 0.3279 0.4091 0.4091 0.4699 0.4699 0.5257 0.5257 0.6160 0.6160 0.6637 0.6637 0.7289 0.7289 0.7901 0.7901 0.8421 0.8421 0.9067 0.9067 0.9783 0.9783 1.0565 1.0565 2.8937 2.8937 3.9671 3.9671 6.0149 6.0149 7.6998 7.6998 8.6653 8.6653 9.2518 9.2518 9.8319 9.8319 10.2418 10.2418 10.7432 10.7432 10.9131 10.9131 11.2284 11.2284 12.1861 12.1861 12.2106 12.2106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3686 0.1967 ( 5589 PWs) bands (ev): -32.6540 -32.6540 -32.6534 -32.6534 -13.9127 -13.9127 -13.9096 -13.9096 -13.5444 -13.5444 -13.5402 -13.5402 -13.5247 -13.5247 -13.5214 -13.5214 -0.3910 -0.3910 -0.3587 -0.3587 -0.2873 -0.2873 -0.2759 -0.2759 -0.2315 -0.2315 -0.2017 -0.2017 -0.1569 -0.1569 -0.1362 -0.1362 0.3511 0.3511 0.4156 0.4156 0.4635 0.4635 0.4923 0.4923 0.6297 0.6297 0.7085 0.7085 0.7781 0.7781 0.8310 0.8310 0.9119 0.9119 0.9566 0.9566 1.0638 1.0638 1.1250 1.1250 3.5564 3.5564 4.7039 4.7039 5.6349 5.6349 6.7920 6.7920 7.4322 7.4322 8.3618 8.3618 9.3812 9.3812 9.9333 9.9333 10.3728 10.3728 10.5627 10.5627 11.9727 11.9727 12.1325 12.1325 12.4520 12.4521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3686 0.4963 ( 5585 PWs) bands (ev): -32.6550 -32.6550 -32.6524 -32.6524 -13.9164 -13.9164 -13.9068 -13.9068 -13.5523 -13.5523 -13.5373 -13.5373 -13.5277 -13.5277 -13.5127 -13.5127 -0.4076 -0.4076 -0.3503 -0.3503 -0.2965 -0.2965 -0.2740 -0.2740 -0.2327 -0.2327 -0.2198 -0.2198 -0.1574 -0.1574 -0.1140 -0.1140 0.3240 0.3240 0.4378 0.4378 0.4650 0.4650 0.5143 0.5143 0.6117 0.6117 0.7100 0.7100 0.7370 0.7370 0.8559 0.8559 0.9041 0.9041 0.9786 0.9786 1.0800 1.0800 1.1171 1.1171 4.0270 4.0270 4.3952 4.3952 5.3180 5.3180 6.8803 6.8803 7.3390 7.3390 8.4363 8.4363 8.8467 8.8467 9.9840 9.9840 10.6124 10.6124 11.0511 11.0511 11.8370 11.8370 12.1409 12.1409 12.2840 12.2841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3686 0.7958 ( 5560 PWs) bands (ev): -32.6556 -32.6556 -32.6519 -32.6519 -13.9182 -13.9182 -13.9050 -13.9050 -13.5573 -13.5573 -13.5423 -13.5423 -13.5201 -13.5201 -13.5048 -13.5048 -0.3941 -0.3941 -0.3728 -0.3728 -0.2877 -0.2877 -0.2568 -0.2568 -0.2151 -0.2151 -0.1790 -0.1790 -0.1298 -0.1298 -0.0813 -0.0813 0.2937 0.2937 0.4567 0.4567 0.5052 0.5052 0.5490 0.5490 0.5790 0.5790 0.6396 0.6396 0.7064 0.7064 0.7886 0.7886 0.8753 0.8753 0.9311 0.9311 1.0709 1.0709 1.0942 1.0942 3.6022 3.6022 4.6192 4.6192 4.9815 4.9815 6.8091 6.8091 7.0296 7.0296 9.4755 9.4755 10.1842 10.1842 10.5420 10.5420 10.9199 10.9199 11.2658 11.2658 11.5539 11.5539 11.9258 11.9258 12.1878 12.1881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3686-0.4024 ( 5565 PWs) bands (ev): -32.6555 -32.6555 -32.6521 -32.6521 -13.9172 -13.9172 -13.9054 -13.9054 -13.5559 -13.5559 -13.5441 -13.5441 -13.5171 -13.5171 -13.5048 -13.5048 -0.3903 -0.3903 -0.3306 -0.3306 -0.2906 -0.2906 -0.2613 -0.2613 -0.1848 -0.1848 -0.1416 -0.1416 -0.1311 -0.1311 -0.1022 -0.1022 0.3465 0.3465 0.4016 0.4016 0.5086 0.5086 0.5412 0.5412 0.5738 0.5738 0.6658 0.6658 0.6959 0.6959 0.7657 0.7657 0.8284 0.8284 0.9499 0.9499 0.9820 0.9820 1.0785 1.0785 3.3565 3.3565 4.4291 4.4291 4.8601 4.8601 6.5777 6.5777 8.5315 8.5315 9.4594 9.4594 10.8342 10.8342 10.8769 10.8769 11.2866 11.2866 11.3591 11.3591 11.4509 11.4509 11.8275 11.8276 12.1313 12.1317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3686-0.1029 ( 5572 PWs) bands (ev): -32.6547 -32.6547 -32.6529 -32.6529 -13.9137 -13.9137 -13.9081 -13.9081 -13.5508 -13.5508 -13.5401 -13.5401 -13.5232 -13.5232 -13.5118 -13.5118 -0.3847 -0.3847 -0.3613 -0.3613 -0.2832 -0.2832 -0.2492 -0.2492 -0.2162 -0.2162 -0.1751 -0.1751 -0.1294 -0.1294 -0.0919 -0.0919 0.3041 0.3041 0.4361 0.4361 0.4962 0.4962 0.5481 0.5481 0.5766 0.5766 0.6579 0.6579 0.7369 0.7369 0.7853 0.7853 0.8536 0.8536 0.9307 0.9307 1.0557 1.0557 1.0875 1.0875 3.2785 3.2785 4.5122 4.5122 5.2423 5.2423 7.1555 7.1555 7.7667 7.7667 8.9968 8.9968 9.9076 9.9076 10.5436 10.5436 10.7960 10.7960 11.0199 11.0199 11.7059 11.7059 11.8983 11.8983 12.1843 12.1845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2634 0.2634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.9828 ev ! total energy = -551.74410249 Ry Harris-Foulkes estimate = -551.74410249 Ry estimated scf accuracy < 8.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -183.90030972 Ry hartree contribution = 137.00892089 Ry xc contribution = -115.70761216 Ry ewald contribution = -389.14487101 Ry smearing contrib. (-TS) = -0.00023050 Ry convergence has been achieved in 13 iterations Writing output data file CaCd2.save init_run : 6.10s CPU 6.50s WALL ( 1 calls) electrons : 268.69s CPU 278.60s WALL ( 1 calls) Called by init_run: wfcinit : 4.94s CPU 5.12s WALL ( 1 calls) potinit : 0.16s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 229.74s CPU 235.35s WALL ( 14 calls) sum_band : 35.07s CPU 37.12s WALL ( 14 calls) v_of_rho : 0.29s CPU 0.30s WALL ( 14 calls) v_h : 0.03s CPU 0.02s WALL ( 14 calls) v_xc : 0.26s CPU 0.28s WALL ( 14 calls) newd : 3.50s CPU 5.47s WALL ( 14 calls) mix_rho : 0.16s CPU 0.16s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.52s WALL ( 1479 calls) cegterg : 222.88s CPU 225.28s WALL ( 714 calls) Called by sum_band: sum_band:bec : 4.91s CPU 4.87s WALL ( 714 calls) addusdens : 3.07s CPU 4.95s WALL ( 14 calls) Called by *egterg: h_psi : 136.92s CPU 138.26s WALL ( 4698 calls) s_psi : 7.94s CPU 7.86s WALL ( 4698 calls) g_psi : 0.22s CPU 0.23s WALL ( 3933 calls) cdiaghg : 61.10s CPU 61.85s WALL ( 4596 calls) cegterg:over : 7.62s CPU 7.62s WALL ( 3933 calls) cegterg:upda : 6.47s CPU 6.76s WALL ( 3933 calls) cegterg:last : 2.10s CPU 2.22s WALL ( 796 calls) cdiaghg:chol : 3.41s CPU 3.65s WALL ( 4596 calls) cdiaghg:inve : 2.57s CPU 2.61s WALL ( 4596 calls) cdiaghg:para : 4.58s CPU 4.67s WALL ( 9192 calls) Called by h_psi: h_psi:vloc : 119.59s CPU 121.13s WALL ( 4698 calls) h_psi:vnl : 16.90s CPU 16.71s WALL ( 4698 calls) add_vuspsi : 9.01s CPU 9.10s WALL ( 4698 calls) General routines calbec : 10.30s CPU 10.01s WALL ( 5412 calls) fft : 0.61s CPU 0.63s WALL ( 428 calls) ffts : 0.06s CPU 0.03s WALL ( 112 calls) fftw : 124.73s CPU 126.26s WALL ( 824540 calls) interpolate : 0.21s CPU 0.20s WALL ( 112 calls) Parallel routines fft_scatter : 43.54s CPU 43.68s WALL ( 825080 calls) PWSCF : 4m40.84s CPU 4m57.11s WALL This run was terminated on: 16:38:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=