Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:20:44 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 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 107 39 11 8907 2009 301 Max 108 40 13 8920 2038 306 Sum 3877 1429 421 320883 72735 10913 bravais-lattice index = 14 lattice parameter (alat) = 8.0483 a.u. unit-cell volume = 739.4122 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 8.048343 celldm(2)= 1.000000 celldm(3)= 1.637708 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.637708 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.610609 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Be 4.00 9.01220 Be( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1526523), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3053047), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1526523), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3053047), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1526523), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3053047), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1526523), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3053047), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1526523), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3053047), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1526523), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3053047), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1526523), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3053047), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1526523), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3053047), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1526523), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3053047), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1526523), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3053047), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1526523), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1526523), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1526523), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1526523), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1526523), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 320883 G-vectors FFT dimensions: ( 75, 75, 125) Smooth grid: 72735 G-vectors FFT dimensions: ( 48, 48, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 516, 106) NL pseudopotentials 0.98 Mb ( 258, 248) Each V/rho on FFT grid 0.34 Mb ( 22500) Each G-vector array 0.07 Mb ( 8918) G-vector shells 0.03 Mb ( 4085) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.34 Mb ( 516, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.80 Mb ( 248, 2, 106) Arrays for rho mixing 2.75 Mb ( 22500, 8) Initial potential from superposition of free atoms starting charge 87.99309, renormalised to 88.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 67.3 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 23.4 secs total energy = -912.72470582 Ry Harris-Foulkes estimate = -923.52489535 Ry estimated scf accuracy < 12.89018603 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 49.1 secs total energy = -907.27499338 Ry Harris-Foulkes estimate = -942.72804402 Ry estimated scf accuracy < 122.66832328 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 68.3 secs total energy = -920.92294370 Ry Harris-Foulkes estimate = -921.00952531 Ry estimated scf accuracy < 0.52752231 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-04, avg # of iterations = 3.6 total cpu time spent up to now is 82.8 secs total energy = -920.90207028 Ry Harris-Foulkes estimate = -920.99947392 Ry estimated scf accuracy < 0.31430929 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-04, avg # of iterations = 2.4 total cpu time spent up to now is 95.2 secs total energy = -920.92801458 Ry Harris-Foulkes estimate = -920.93375351 Ry estimated scf accuracy < 0.02796986 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-05, avg # of iterations = 4.6 total cpu time spent up to now is 110.5 secs total energy = -920.92437388 Ry Harris-Foulkes estimate = -920.93588442 Ry estimated scf accuracy < 0.08822943 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-05, avg # of iterations = 2.1 total cpu time spent up to now is 122.4 secs total energy = -920.92836299 Ry Harris-Foulkes estimate = -920.92886387 Ry estimated scf accuracy < 0.00170684 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 5.6 total cpu time spent up to now is 141.7 secs total energy = -920.92870891 Ry Harris-Foulkes estimate = -920.92878405 Ry estimated scf accuracy < 0.00031079 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-07, avg # of iterations = 3.0 total cpu time spent up to now is 155.3 secs total energy = -920.92874636 Ry Harris-Foulkes estimate = -920.92876288 Ry estimated scf accuracy < 0.00004824 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-08, avg # of iterations = 3.0 total cpu time spent up to now is 169.3 secs total energy = -920.92874935 Ry Harris-Foulkes estimate = -920.92875582 Ry estimated scf accuracy < 0.00002297 Ry iteration # 11 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-08, avg # of iterations = 2.1 total cpu time spent up to now is 181.8 secs total energy = -920.92875215 Ry Harris-Foulkes estimate = -920.92875222 Ry estimated scf accuracy < 0.00000019 Ry iteration # 12 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-10, avg # of iterations = 4.9 total cpu time spent up to now is 201.9 secs total energy = -920.92875231 Ry Harris-Foulkes estimate = -920.92875233 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-11, avg # of iterations = 1.0 total cpu time spent up to now is 212.6 secs total energy = -920.92875231 Ry Harris-Foulkes estimate = -920.92875232 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-11, avg # of iterations = 2.6 total cpu time spent up to now is 226.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9121 PWs) bands (ev): -86.1571 -86.1571 -86.1558 -86.1558 -86.0524 -86.0524 -86.0512 -86.0512 -86.0302 -86.0302 -86.0302 -86.0302 -86.0302 -86.0302 -86.0302 -86.0302 -58.6099 -58.6099 -58.5791 -58.5791 -58.5361 -58.5361 -58.5113 -58.5113 -30.6987 -30.6987 -30.6615 -30.6615 -30.5658 -30.5658 -30.5075 -30.5075 -29.7518 -29.7518 -29.7281 -29.7281 -29.7233 -29.7233 -29.6340 -29.6340 -29.5879 -29.5879 -29.5255 -29.5255 -29.5174 -29.5174 -29.5011 -29.5011 3.2216 3.2216 5.5529 5.5529 5.8491 5.8491 9.2668 9.2668 9.3996 9.3996 9.4118 9.4118 9.5181 9.5181 9.7906 9.7906 9.8079 9.8079 9.8275 9.8275 9.8312 9.8312 9.8550 9.8550 10.5835 10.5835 10.5878 10.5878 11.1374 11.1374 11.1437 11.1437 11.2375 11.2375 11.2446 11.2446 11.8443 11.8443 11.8923 11.8923 13.2732 13.2732 13.2995 13.2995 13.5993 13.5993 13.7935 13.7935 13.8020 13.8020 14.6596 14.6596 14.6644 14.6644 15.2544 15.2544 16.4824 16.4824 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.1527 ( 9116 PWs) bands (ev): -86.1569 -86.1569 -86.1560 -86.1560 -86.0522 -86.0522 -86.0514 -86.0514 -86.0302 -86.0302 -86.0302 -86.0302 -86.0302 -86.0302 -86.0302 -86.0302 -58.6040 -58.6040 -58.5856 -58.5856 -58.5310 -58.5310 -58.5149 -58.5149 -30.6948 -30.6948 -30.6692 -30.6692 -30.5552 -30.5552 -30.5144 -30.5144 -29.7489 -29.7489 -29.7319 -29.7319 -29.7145 -29.7145 -29.6565 -29.6565 -29.5678 -29.5678 -29.5232 -29.5232 -29.5211 -29.5211 -29.5045 -29.5045 3.3887 3.3887 4.6588 4.6588 6.9201 6.9201 9.1263 9.1263 9.4463 9.4463 9.4593 9.4593 9.6303 9.6303 9.6496 9.6496 9.7212 9.7212 9.7364 9.7364 9.9352 9.9352 9.9576 9.9576 10.5104 10.5104 10.5246 10.5246 11.0615 11.0615 11.0630 11.0630 11.1903 11.1903 11.1991 11.1991 11.4499 11.4499 11.5157 11.5157 13.4192 13.4192 13.4379 13.4379 13.7582 13.7582 13.7634 13.7634 14.1719 14.1719 14.9234 14.9234 14.9314 14.9314 15.2483 15.2483 16.2384 16.2385 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000-0.3053 ( 9122 PWs) bands (ev): -86.1565 -86.1565 -86.1565 -86.1565 -86.0518 -86.0518 -86.0518 -86.0518 -86.0302 -86.0302 -86.0302 -86.0302 -86.0302 -86.0302 -86.0302 -86.0302 -58.5961 -58.5961 -58.5960 -58.5960 -58.5222 -58.5222 -58.5220 -58.5220 -30.6837 -30.6837 -30.6836 -30.6836 -30.5334 -30.5334 -30.5333 -30.5333 -29.7408 -29.7408 -29.7407 -29.7407 -29.6897 -29.6897 -29.6897 -29.6897 -29.5414 -29.5414 -29.5414 -29.5414 -29.5125 -29.5125 -29.5125 -29.5125 3.8784 3.8784 3.8784 3.8784 8.1676 8.1676 8.1676 8.1676 9.5726 9.5726 9.5726 9.5726 9.5865 9.5865 9.5865 9.5865 9.7432 9.7432 9.7432 9.7432 10.2186 10.2186 10.2186 10.2186 10.2407 10.2407 10.2407 10.2407 11.0880 11.0880 11.0880 11.0880 11.0955 11.0955 11.0955 11.0955 11.1277 11.1277 11.1277 11.1277 13.6348 13.6348 13.6348 13.6348 13.6394 13.6394 13.6395 13.6395 14.9254 14.9254 14.9254 14.9254 15.5866 15.5866 15.5866 15.5866 15.5946 15.5946 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 9108 PWs) bands (ev): -86.1571 -86.1571 -86.1558 -86.1558 -86.0517 -86.0517 -86.0505 -86.0505 -86.0309 -86.0309 -86.0308 -86.0308 -86.0302 -86.0302 -86.0302 -86.0302 -58.6035 -58.6035 -58.5777 -58.5777 -58.5387 -58.5387 -58.5144 -58.5144 -30.6952 -30.6952 -30.6576 -30.6576 -30.5713 -30.5713 -30.5136 -30.5136 -29.7476 -29.7476 -29.7286 -29.7286 -29.7223 -29.7223 -29.6294 -29.6294 -29.5935 -29.5935 -29.5254 -29.5254 -29.5155 -29.5155 -29.5024 -29.5024 3.3715 3.3715 5.6298 5.6298 6.0141 6.0141 8.4340 8.4340 9.1261 9.1261 9.4344 9.4344 9.6760 9.6760 9.7125 9.7125 9.8134 9.8134 9.8959 9.8959 9.9222 9.9222 10.1580 10.1580 10.6131 10.6131 10.7096 10.7096 11.1434 11.1434 11.2315 11.2315 11.2432 11.2432 11.2827 11.2827 12.0023 12.0023 12.0361 12.0361 12.9648 12.9648 13.1597 13.1597 13.6970 13.6970 13.8184 13.8184 13.8611 13.8611 14.2864 14.2864 14.3859 14.3859 15.1364 15.1364 16.1910 16.1910 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1443 0.1527 ( 9109 PWs) bands (ev): -86.1569 -86.1569 -86.1560 -86.1560 -86.0515 -86.0515 -86.0507 -86.0507 -86.0309 -86.0309 -86.0308 -86.0308 -86.0302 -86.0302 -86.0302 -86.0302 -58.6014 -58.6014 -58.5834 -58.5834 -58.5329 -58.5329 -58.5167 -58.5167 -30.6911 -30.6911 -30.6655 -30.6655 -30.5606 -30.5606 -30.5207 -30.5207 -29.7459 -29.7459 -29.7317 -29.7317 -29.7123 -29.7123 -29.6533 -29.6533 -29.5721 -29.5721 -29.5273 -29.5273 -29.5176 -29.5176 -29.5045 -29.5045 3.5366 3.5366 4.7884 4.7884 7.0217 7.0217 8.5226 8.5226 9.0390 9.0390 9.3182 9.3182 9.4884 9.4884 9.7683 9.7683 9.8495 9.8495 9.8840 9.8840 9.9973 9.9973 10.3257 10.3257 10.4849 10.4849 10.6139 10.6139 11.0668 11.0668 11.1269 11.1269 11.2149 11.2149 11.2430 11.2430 11.5974 11.5974 11.6573 11.6573 13.2538 13.2538 13.3354 13.3354 13.7611 13.7611 13.7821 13.7821 14.2012 14.2012 14.4683 14.4683 14.6195 14.6195 15.1891 15.1891 15.7094 15.7094 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1443-0.3053 ( 9152 PWs) bands (ev): -86.1565 -86.1565 -86.1564 -86.1564 -86.0511 -86.0511 -86.0511 -86.0511 -86.0309 -86.0309 -86.0309 -86.0309 -86.0302 -86.0302 -86.0302 -86.0302 -58.5950 -58.5950 -58.5948 -58.5948 -58.5257 -58.5257 -58.5256 -58.5256 -30.6803 -30.6803 -30.6803 -30.6803 -30.5393 -30.5393 -30.5393 -30.5393 -29.7399 -29.7399 -29.7398 -29.7398 -29.6870 -29.6870 -29.6870 -29.6870 -29.5455 -29.5455 -29.5455 -29.5455 -29.5112 -29.5112 -29.5112 -29.5112 4.0203 4.0203 4.0204 4.0204 8.2111 8.2111 8.2111 8.2111 8.8380 8.8380 8.8380 8.8380 9.6221 9.6221 9.6222 9.6222 10.1468 10.1468 10.1468 10.1468 10.2580 10.2580 10.2580 10.2580 10.2806 10.2806 10.2806 10.2806 11.0722 11.0722 11.0722 11.0722 11.1320 11.1320 11.1320 11.1320 11.3200 11.3200 11.3200 11.3200 13.5896 13.5896 13.5897 13.5897 13.5947 13.5947 13.5947 13.5947 14.8653 14.8653 14.8654 14.8654 15.0609 15.0609 15.0609 15.0609 15.2459 15.2459 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 9110 PWs) bands (ev): -86.1570 -86.1570 -86.1558 -86.1558 -86.0497 -86.0497 -86.0488 -86.0488 -86.0328 -86.0328 -86.0326 -86.0326 -86.0302 -86.0302 -86.0302 -86.0302 -58.5980 -58.5980 -58.5715 -58.5715 -58.5435 -58.5435 -58.5216 -58.5216 -30.6851 -30.6851 -30.6459 -30.6459 -30.5860 -30.5860 -30.5315 -30.5315 -29.7448 -29.7448 -29.7230 -29.7230 -29.7153 -29.7153 -29.6209 -29.6209 -29.6047 -29.6047 -29.5308 -29.5308 -29.5163 -29.5163 -29.5008 -29.5008 3.8101 3.8101 5.8540 5.8540 6.4905 6.4905 7.4918 7.4918 8.3580 8.3580 9.4254 9.4254 9.4498 9.4498 9.4617 9.4617 9.8292 9.8292 10.1079 10.1079 10.2644 10.2644 10.2939 10.2939 10.8853 10.8853 10.9842 10.9842 11.1644 11.1644 11.1772 11.1772 11.3917 11.3917 11.4310 11.4310 12.2546 12.2546 12.4024 12.4024 12.4513 12.4513 12.8228 12.8228 13.7530 13.7530 13.7864 13.7864 13.8151 13.8151 13.8837 13.8837 13.9244 13.9244 14.5468 14.5468 15.4493 15.4493 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0932 0.0932 0.0028 0.0028 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 = 0.0000 0.2887 0.1527 ( 9114 PWs) bands (ev): -86.1568 -86.1568 -86.1560 -86.1560 -86.0496 -86.0496 -86.0489 -86.0489 -86.0328 -86.0328 -86.0327 -86.0327 -86.0302 -86.0302 -86.0302 -86.0302 -58.5952 -58.5952 -58.5771 -58.5771 -58.5388 -58.5388 -58.5242 -58.5242 -30.6812 -30.6812 -30.6550 -30.6550 -30.5748 -30.5748 -30.5378 -30.5378 -29.7439 -29.7439 -29.7296 -29.7296 -29.7025 -29.7025 -29.6459 -29.6459 -29.5815 -29.5815 -29.5365 -29.5365 -29.5146 -29.5146 -29.5021 -29.5021 3.9694 3.9694 5.1577 5.1577 7.3012 7.3012 7.6288 7.6288 8.2225 8.2225 9.2532 9.2532 9.4443 9.4443 9.5311 9.5311 9.8122 9.8122 9.9931 9.9931 10.2829 10.2829 10.4685 10.4685 10.8339 10.8339 10.8569 10.8569 11.0036 11.0036 11.0996 11.0996 11.3553 11.3553 11.4462 11.4462 11.8313 11.8313 12.0554 12.0554 12.9915 12.9915 13.0933 13.0933 13.6715 13.6715 13.7303 13.7303 13.8407 13.8407 14.0227 14.0227 14.2198 14.2198 14.5098 14.5098 15.2621 15.2621 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2887-0.3053 ( 9126 PWs) bands (ev): -86.1564 -86.1564 -86.1564 -86.1564 -86.0493 -86.0493 -86.0493 -86.0493 -86.0327 -86.0327 -86.0327 -86.0327 -86.0302 -86.0302 -86.0302 -86.0302 -58.5881 -58.5881 -58.5880 -58.5880 -58.5306 -58.5306 -58.5305 -58.5305 -30.6701 -30.6701 -30.6701 -30.6701 -30.5545 -30.5545 -30.5544 -30.5544 -29.7386 -29.7386 -29.7385 -29.7385 -29.6769 -29.6769 -29.6769 -29.6769 -29.5555 -29.5555 -29.5555 -29.5555 -29.5078 -29.5078 -29.5077 -29.5077 4.4336 4.4336 4.4336 4.4336 7.8708 7.8708 7.8708 7.8708 8.4346 8.4346 8.4346 8.4346 9.6919 9.6919 9.6919 9.6919 9.8036 9.8036 9.8036 9.8036 10.4790 10.4790 10.4790 10.4790 10.5534 10.5534 10.5534 10.5534 11.1957 11.1957 11.1957 11.1957 11.2304 11.2304 11.2304 11.2304 11.7550 11.7550 11.7550 11.7550 13.4607 13.4607 13.4607 13.4607 13.4968 13.4968 13.4968 13.4968 14.0115 14.0115 14.0115 14.0115 14.5505 14.5505 14.5506 14.5506 14.9882 14.9882 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 9094 PWs) bands (ev): -86.1570 -86.1570 -86.1558 -86.1558 -86.0471 -86.0471 -86.0465 -86.0465 -86.0354 -86.0354 -86.0350 -86.0350 -86.0302 -86.0302 -86.0302 -86.0302 -58.5872 -58.5872 -58.5616 -58.5616 -58.5523 -58.5523 -58.5313 -58.5313 -30.6708 -30.6708 -30.6297 -30.6297 -30.6047 -30.6047 -30.5536 -30.5536 -29.7500 -29.7500 -29.7072 -29.7072 -29.7063 -29.7063 -29.6262 -29.6262 -29.6033 -29.6033 -29.5368 -29.5368 -29.5223 -29.5223 -29.4954 -29.4954 4.5039 4.5039 6.1834 6.1834 6.4833 6.4833 7.2035 7.2035 7.6926 7.6926 8.9820 8.9820 9.0566 9.0566 9.4387 9.4387 9.9221 9.9221 10.1987 10.1987 10.4544 10.4544 10.7619 10.7619 10.9513 10.9513 11.0927 11.0927 11.2076 11.2076 11.4732 11.4732 11.5080 11.5080 11.5350 11.5350 11.9364 11.9364 12.3132 12.3132 12.3688 12.3688 12.9053 12.9053 13.0935 13.0935 13.5115 13.5115 13.7178 13.7178 13.9025 13.9025 13.9869 13.9869 14.0705 14.0705 14.7386 14.7386 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9864 0.9864 0.5491 0.5491 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 = 0.0000 0.4330 0.1527 ( 9109 PWs) bands (ev): -86.1568 -86.1568 -86.1560 -86.1560 -86.0470 -86.0470 -86.0466 -86.0466 -86.0354 -86.0354 -86.0350 -86.0350 -86.0302 -86.0302 -86.0302 -86.0302 -58.5854 -58.5854 -58.5698 -58.5698 -58.5465 -58.5465 -58.5329 -58.5329 -30.6671 -30.6671 -30.6415 -30.6415 -30.5917 -30.5917 -30.5588 -30.5588 -29.7474 -29.7474 -29.7244 -29.7244 -29.6867 -29.6867 -29.6398 -29.6398 -29.5902 -29.5902 -29.5474 -29.5474 -29.5151 -29.5151 -29.4976 -29.4976 4.6506 4.6506 5.6979 5.6979 6.6033 6.6033 7.4352 7.4352 7.8102 7.8102 8.8066 8.8066 9.3163 9.3163 9.5231 9.5231 9.8837 9.8837 10.1789 10.1789 10.2323 10.2323 10.7282 10.7282 10.9954 10.9954 11.0623 11.0623 11.2011 11.2011 11.2719 11.2719 11.4610 11.4610 11.4795 11.4795 11.7870 11.7870 12.3211 12.3211 12.7560 12.7560 12.9815 12.9815 13.1615 13.1615 13.5655 13.5655 13.7215 13.7215 13.7453 13.7453 13.8195 13.8195 14.3371 14.3371 14.6080 14.6080 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9759 0.9759 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 0.0000 0.0000 k = 0.0000 0.4330-0.3053 ( 9090 PWs) bands (ev): -86.1564 -86.1564 -86.1564 -86.1564 -86.0468 -86.0468 -86.0468 -86.0468 -86.0352 -86.0352 -86.0352 -86.0352 -86.0302 -86.0302 -86.0302 -86.0302 -58.5782 -58.5782 -58.5781 -58.5781 -58.5377 -58.5377 -58.5375 -58.5375 -30.6567 -30.6567 -30.6566 -30.6566 -30.5727 -30.5727 -30.5727 -30.5727 -29.7386 -29.7386 -29.7386 -29.7386 -29.6630 -29.6630 -29.6630 -29.6630 -29.5678 -29.5678 -29.5677 -29.5677 -29.5043 -29.5043 -29.5043 -29.5043 5.0716 5.0716 5.0717 5.0717 6.9672 6.9672 6.9672 6.9672 8.5789 8.5789 8.5789 8.5789 9.5025 9.5025 9.5025 9.5025 9.7240 9.7240 9.7240 9.7240 10.7585 10.7585 10.7585 10.7585 10.8090 10.8090 10.8090 10.8090 11.2618 11.2618 11.2618 11.2618 11.3562 11.3562 11.3562 11.3562 11.9776 11.9776 11.9777 11.9777 13.1632 13.1632 13.1632 13.1632 13.4323 13.4323 13.4323 13.4323 13.6082 13.6082 13.6082 13.6082 14.0050 14.0050 14.0050 14.0050 14.6974 14.6974 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 9076 PWs) bands (ev): -86.1569 -86.1569 -86.1558 -86.1558 -86.0456 -86.0456 -86.0452 -86.0452 -86.0369 -86.0369 -86.0363 -86.0363 -86.0302 -86.0302 -86.0302 -86.0302 -58.5804 -58.5804 -58.5576 -58.5576 -58.5569 -58.5569 -58.5349 -58.5349 -30.6614 -30.6614 -30.6177 -30.6177 -30.6174 -30.6174 -30.5662 -30.5662 -29.7523 -29.7523 -29.7035 -29.7035 -29.6970 -29.6970 -29.6326 -29.6326 -29.5996 -29.5996 -29.5392 -29.5392 -29.5259 -29.5259 -29.4931 -29.4931 5.2363 5.2363 5.6295 5.6295 6.4145 6.4145 7.3727 7.3727 7.7930 7.7930 8.4953 8.4953 8.8734 8.8734 9.4245 9.4245 9.9703 9.9703 10.1867 10.1867 10.7252 10.7252 10.8135 10.8135 11.0967 11.0967 11.1150 11.1150 11.3047 11.3047 11.5134 11.5134 11.6045 11.6045 11.6071 11.6071 11.7706 11.7706 12.0418 12.0418 12.2995 12.2995 12.6988 12.6988 13.2204 13.2204 13.2874 13.2874 13.6307 13.6307 13.9005 13.9005 13.9480 13.9480 14.2186 14.2186 14.3608 14.3608 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1527 ( 9072 PWs) bands (ev): -86.1568 -86.1568 -86.1560 -86.1560 -86.0456 -86.0456 -86.0453 -86.0453 -86.0368 -86.0368 -86.0364 -86.0364 -86.0302 -86.0302 -86.0302 -86.0302 -58.5783 -58.5783 -58.5664 -58.5664 -58.5480 -58.5480 -58.5363 -58.5363 -30.6581 -30.6581 -30.6348 -30.6348 -30.5991 -30.5991 -30.5704 -30.5704 -29.7491 -29.7491 -29.7217 -29.7217 -29.6776 -29.6776 -29.6380 -29.6380 -29.5932 -29.5932 -29.5526 -29.5526 -29.5154 -29.5154 -29.4955 -29.4955 5.3439 5.3439 5.8000 5.8000 6.1089 6.1089 6.9699 6.9699 8.2032 8.2032 8.4050 8.4050 9.4900 9.4900 9.5134 9.5134 9.7445 9.7445 9.9185 9.9185 10.4399 10.4399 11.0211 11.0211 11.0349 11.0349 11.0592 11.0592 11.3312 11.3312 11.4716 11.4716 11.4930 11.4930 11.5446 11.5446 11.6085 11.6085 12.3330 12.3330 12.5432 12.5432 12.8048 12.8048 13.1414 13.1414 13.3673 13.3673 13.6286 13.6286 13.7233 13.7233 13.9589 13.9589 14.3441 14.3441 14.3551 14.3551 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9439 0.9439 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 0.0000 0.0000 k = 0.0000-0.5774-0.3053 ( 9088 PWs) bands (ev): -86.1564 -86.1564 -86.1564 -86.1564 -86.0454 -86.0454 -86.0454 -86.0454 -86.0366 -86.0366 -86.0366 -86.0366 -86.0302 -86.0302 -86.0302 -86.0302 -58.5740 -58.5740 -58.5739 -58.5739 -58.5417 -58.5417 -58.5416 -58.5416 -30.6490 -30.6490 -30.6490 -30.6490 -30.5824 -30.5824 -30.5823 -30.5823 -29.7389 -29.7389 -29.7389 -29.7389 -29.6555 -29.6555 -29.6555 -29.6555 -29.5744 -29.5744 -29.5744 -29.5744 -29.5034 -29.5034 -29.5034 -29.5034 5.6534 5.6534 5.6534 5.6534 6.2911 6.2911 6.2911 6.2911 8.6170 8.6170 8.6170 8.6170 9.4755 9.4755 9.4755 9.4755 9.7298 9.7298 9.7298 9.7298 10.7309 10.7309 10.7309 10.7309 10.9773 10.9773 10.9773 10.9773 11.3031 11.3031 11.3031 11.3031 11.4564 11.4564 11.4564 11.4564 12.0147 12.0147 12.0147 12.0147 12.9008 12.9008 12.9008 12.9008 13.3288 13.3288 13.3288 13.3288 13.7622 13.7622 13.7622 13.7622 13.8545 13.8545 13.8545 13.8545 14.3673 14.3673 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 9101 PWs) bands (ev): -86.1570 -86.1570 -86.1558 -86.1558 -86.0504 -86.0504 -86.0493 -86.0493 -86.0322 -86.0322 -86.0321 -86.0321 -86.0302 -86.0302 -86.0302 -86.0302 -58.5996 -58.5996 -58.5737 -58.5737 -58.5418 -58.5418 -58.5182 -58.5182 -30.6881 -30.6881 -30.6497 -30.6497 -30.5815 -30.5815 -30.5259 -30.5259 -29.7448 -29.7448 -29.7265 -29.7265 -29.7161 -29.7161 -29.6231 -29.6231 -29.6014 -29.6014 -29.5299 -29.5299 -29.5154 -29.5154 -29.5012 -29.5012 3.6656 3.6656 5.7810 5.7810 6.3351 6.3351 7.7952 7.7952 8.5944 8.5944 9.3111 9.3111 9.3272 9.3272 9.5647 9.5647 9.9937 9.9937 10.0009 10.0009 10.1677 10.1677 10.5900 10.5900 10.5923 10.5923 10.9193 10.9193 11.1314 11.1314 11.2137 11.2137 11.3490 11.3490 11.3903 11.3903 12.2468 12.2468 12.2614 12.2614 12.5681 12.5681 12.9631 12.9631 13.6958 13.6958 13.8247 13.8247 13.9202 13.9202 13.9227 13.9227 13.9722 13.9722 14.8009 14.8009 15.7470 15.7470 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 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 0.9997 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 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1527 ( 9123 PWs) bands (ev): -86.1569 -86.1569 -86.1560 -86.1560 -86.0502 -86.0502 -86.0495 -86.0495 -86.0322 -86.0322 -86.0321 -86.0321 -86.0302 -86.0302 -86.0302 -86.0302 -58.5972 -58.5972 -58.5800 -58.5800 -58.5371 -58.5371 -58.5223 -58.5223 -30.6844 -30.6844 -30.6583 -30.6583 -30.5706 -30.5706 -30.5325 -30.5325 -29.7455 -29.7455 -29.7282 -29.7282 -29.7069 -29.7069 -29.6478 -29.6478 -29.5792 -29.5792 -29.5327 -29.5327 -29.5177 -29.5177 -29.5016 -29.5016 3.8270 3.8270 5.0380 5.0380 7.2209 7.2209 7.9038 7.9038 8.5039 8.5039 9.1118 9.1118 9.3271 9.3271 9.7090 9.7090 9.7792 9.7792 10.1003 10.1003 10.1497 10.1497 10.5541 10.5541 10.6876 10.6876 10.7795 10.7795 11.0037 11.0037 11.1494 11.1494 11.2905 11.2905 11.4132 11.4132 11.7681 11.7681 11.9529 11.9529 13.0441 13.0441 13.1836 13.1836 13.6653 13.6653 13.7894 13.7894 13.9145 13.9145 14.1383 14.1383 14.3196 14.3196 14.7137 14.7137 15.3876 15.3876 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1250 0.2165-0.3053 ( 9110 PWs) bands (ev): -86.1564 -86.1564 -86.1564 -86.1564 -86.0498 -86.0498 -86.0498 -86.0498 -86.0321 -86.0321 -86.0321 -86.0321 -86.0302 -86.0302 -86.0302 -86.0302 -58.5890 -58.5890 -58.5888 -58.5888 -58.5285 -58.5285 -58.5284 -58.5284 -30.6735 -30.6735 -30.6730 -30.6730 -30.5500 -30.5500 -30.5491 -30.5491 -29.7447 -29.7447 -29.7312 -29.7312 -29.6870 -29.6870 -29.6742 -29.6742 -29.5582 -29.5582 -29.5447 -29.5447 -29.5160 -29.5160 -29.5028 -29.5028 4.2981 4.2981 4.2983 4.2983 8.1565 8.1565 8.1578 8.1578 8.3625 8.3625 8.3655 8.3655 9.5183 9.5183 9.5209 9.5209 10.0128 10.0128 10.0240 10.0240 10.4222 10.4222 10.4318 10.4318 10.4989 10.4989 10.5077 10.5077 11.1349 11.1349 11.1369 11.1369 11.2363 11.2363 11.2421 11.2421 11.6322 11.6322 11.6326 11.6326 13.4966 13.4966 13.4969 13.4969 13.5368 13.5368 13.5379 13.5379 14.2620 14.2620 14.2757 14.2757 14.5794 14.5794 14.5952 14.5952 15.1339 15.1340 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 9101 PWs) bands (ev): -86.1570 -86.1570 -86.1558 -86.1558 -86.0480 -86.0480 -86.0473 -86.0473 -86.0346 -86.0346 -86.0342 -86.0342 -86.0302 -86.0302 -86.0302 -86.0302 -58.5903 -58.5903 -58.5659 -58.5659 -58.5495 -58.5495 -58.5276 -58.5276 -30.6756 -30.6756 -30.6355 -30.6355 -30.5985 -30.5985 -30.5463 -30.5463 -29.7508 -29.7508 -29.7127 -29.7127 -29.7053 -29.7053 -29.6228 -29.6228 -29.6055 -29.6055 -29.5369 -29.5369 -29.5218 -29.5218 -29.4946 -29.4946 4.2323 4.2323 6.0665 6.0665 6.9333 6.9333 6.9888 6.9888 7.8860 7.8860 8.8693 8.8693 9.0777 9.0777 9.2633 9.2633 10.2036 10.2036 10.2479 10.2479 10.5580 10.5580 10.6129 10.6129 11.0375 11.0375 11.0597 11.0597 11.1135 11.1135 11.2447 11.2447 11.4631 11.4631 11.4826 11.4826 12.0907 12.0907 12.4155 12.4155 12.5891 12.5891 12.6210 12.6210 13.3807 13.3807 13.5936 13.5936 13.7685 13.7685 13.9078 13.9078 13.9425 13.9425 14.1156 14.1156 14.8803 14.8803 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0378 0.0378 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 0.0000 0.0000 k = 0.1250 0.3608 0.1527 ( 9111 PWs) bands (ev): -86.1568 -86.1568 -86.1560 -86.1560 -86.0479 -86.0479 -86.0474 -86.0474 -86.0345 -86.0345 -86.0342 -86.0342 -86.0302 -86.0302 -86.0302 -86.0302 -58.5895 -58.5895 -58.5720 -58.5720 -58.5440 -58.5440 -58.5294 -58.5294 -30.6719 -30.6719 -30.6459 -30.6459 -30.5863 -30.5863 -30.5520 -30.5520 -29.7510 -29.7510 -29.7180 -29.7180 -29.6952 -29.6952 -29.6395 -29.6395 -29.5897 -29.5897 -29.5407 -29.5407 -29.5223 -29.5223 -29.4946 -29.4946 4.3847 4.3847 5.4965 5.4965 7.1000 7.1000 7.6028 7.6028 7.7932 7.7932 8.7575 8.7575 8.8742 8.8742 9.5840 9.5840 9.9711 9.9711 10.2419 10.2419 10.4945 10.4945 10.6890 10.6890 10.9316 10.9316 11.0647 11.0647 11.0889 11.0889 11.1956 11.1956 11.3798 11.3798 11.4823 11.4823 11.8315 11.8315 12.3069 12.3069 12.8969 12.8969 12.9371 12.9371 13.3612 13.3612 13.5822 13.5822 13.6462 13.6462 13.8187 13.8187 13.9557 13.9557 14.3299 14.3299 14.6400 14.6400 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9914 0.9914 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 0.0000 0.0000 k = 0.1250 0.3608-0.3053 ( 9116 PWs) bands (ev): -86.1564 -86.1564 -86.1564 -86.1564 -86.0476 -86.0476 -86.0476 -86.0476 -86.0344 -86.0344 -86.0344 -86.0344 -86.0302 -86.0302 -86.0302 -86.0302 -58.5821 -58.5821 -58.5819 -58.5819 -58.5359 -58.5359 -58.5357 -58.5357 -30.6620 -30.6620 -30.6604 -30.6604 -30.5681 -30.5681 -30.5657 -30.5657 -29.7510 -29.7510 -29.7218 -29.7218 -29.6827 -29.6827 -29.6552 -29.6552 -29.5760 -29.5760 -29.5488 -29.5488 -29.5210 -29.5210 -29.4947 -29.4947 4.8252 4.8252 4.8259 4.8259 7.4298 7.4298 7.4299 7.4299 8.3953 8.3953 8.3973 8.3973 9.1784 9.1784 9.1817 9.1817 10.0558 10.0558 10.0611 10.0611 10.6080 10.6080 10.6081 10.6081 10.9145 10.9145 10.9265 10.9265 11.1841 11.1841 11.1856 11.1856 11.3298 11.3298 11.3376 11.3376 11.9547 11.9547 11.9568 11.9568 13.2710 13.2710 13.2737 13.2737 13.4197 13.4197 13.4245 13.4245 13.6649 13.6649 13.6790 13.6790 14.0316 14.0316 14.0423 14.0423 14.9605 14.9606 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 9091 PWs) bands (ev): -86.1570 -86.1570 -86.1558 -86.1558 -86.0456 -86.0456 -86.0452 -86.0452 -86.0369 -86.0369 -86.0363 -86.0363 -86.0302 -86.0302 -86.0302 -86.0302 -58.5798 -58.5798 -58.5585 -58.5585 -58.5577 -58.5577 -58.5360 -58.5360 -30.6615 -30.6615 -30.6215 -30.6215 -30.6139 -30.6139 -30.5661 -30.5661 -29.7561 -29.7561 -29.6996 -29.6996 -29.6963 -29.6963 -29.6288 -29.6288 -29.6039 -29.6039 -29.5402 -29.5402 -29.5298 -29.5298 -29.4894 -29.4894 5.0067 5.0067 6.0574 6.0574 6.4001 6.4001 7.3867 7.3867 7.6555 7.6555 8.4682 8.4682 8.7863 8.7863 8.9717 8.9717 10.3773 10.3773 10.5226 10.5226 10.6362 10.6362 10.7331 10.7331 11.0695 11.0695 11.0772 11.0772 11.2967 11.2967 11.4691 11.4691 11.5623 11.5623 11.6661 11.6661 11.7974 11.7974 12.1043 12.1043 12.3607 12.3607 12.5578 12.5578 13.3169 13.3169 13.4119 13.4119 13.4271 13.4271 13.9168 13.9168 13.9378 13.9378 14.1669 14.1669 14.4774 14.4774 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6881 0.6881 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 = 0.1250 0.5052 0.1527 ( 9090 PWs) bands (ev): -86.1568 -86.1568 -86.1560 -86.1560 -86.0456 -86.0456 -86.0453 -86.0453 -86.0368 -86.0368 -86.0364 -86.0364 -86.0302 -86.0302 -86.0302 -86.0302 -58.5785 -58.5785 -58.5670 -58.5670 -58.5488 -58.5488 -58.5374 -58.5374 -30.6583 -30.6583 -30.6351 -30.6351 -30.5991 -30.5991 -30.5704 -30.5704 -29.7556 -29.7556 -29.7118 -29.7118 -29.6823 -29.6823 -29.6324 -29.6324 -29.5988 -29.5988 -29.5484 -29.5484 -29.5251 -29.5251 -29.4896 -29.4896 5.1382 5.1382 6.0347 6.0347 6.2030 6.2030 7.1651 7.1651 7.9919 7.9919 8.3207 8.3207 8.8036 8.8036 9.3854 9.3854 10.2239 10.2239 10.3822 10.3822 10.4021 10.4021 10.7834 10.7834 11.0509 11.0509 11.1440 11.1440 11.4166 11.4166 11.4235 11.4235 11.4811 11.4811 11.5151 11.5151 11.7549 11.7549 12.3716 12.3716 12.5333 12.5333 12.7063 12.7063 13.1236 13.1236 13.4210 13.4210 13.5285 13.5285 13.7494 13.7494 13.8829 13.8829 14.2194 14.2194 14.3507 14.3507 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4964 0.4964 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 0.0000 0.0000 k = 0.1250 0.5052-0.3053 ( 9088 PWs) bands (ev): -86.1564 -86.1564 -86.1564 -86.1564 -86.0454 -86.0454 -86.0454 -86.0454 -86.0366 -86.0366 -86.0366 -86.0366 -86.0302 -86.0302 -86.0302 -86.0302 -58.5744 -58.5744 -58.5743 -58.5743 -58.5413 -58.5413 -58.5412 -58.5412 -30.6506 -30.6506 -30.6474 -30.6474 -30.5847 -30.5847 -30.5802 -30.5802 -29.7548 -29.7548 -29.7180 -29.7180 -29.6728 -29.6728 -29.6387 -29.6387 -29.5908 -29.5908 -29.5573 -29.5573 -29.5219 -29.5219 -29.4898 -29.4898 5.5071 5.5071 5.5091 5.5091 6.6172 6.6172 6.6184 6.6184 8.3287 8.3287 8.3300 8.3300 9.1292 9.1292 9.1298 9.1298 10.2216 10.2216 10.2265 10.2265 10.5490 10.5490 10.5578 10.5578 11.1497 11.1497 11.1638 11.1638 11.3201 11.3201 11.3203 11.3203 11.4857 11.4857 11.4869 11.4869 12.0294 12.0294 12.0297 12.0297 12.8481 12.8481 12.8575 12.8575 13.2859 13.2859 13.2930 13.2930 13.7019 13.7019 13.7046 13.7046 13.7678 13.7678 13.7750 13.7750 14.5418 14.5418 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 9104 PWs) bands (ev): -86.1570 -86.1570 -86.1558 -86.1558 -86.0456 -86.0456 -86.0452 -86.0452 -86.0369 -86.0369 -86.0363 -86.0363 -86.0302 -86.0302 -86.0302 -86.0302 -58.5811 -58.5811 -58.5591 -58.5591 -58.5587 -58.5587 -58.5353 -58.5353 -30.6613 -30.6613 -30.6231 -30.6231 -30.6124 -30.6124 -30.5664 -30.5664 -29.7591 -29.7591 -29.7015 -29.7015 -29.6893 -29.6893 -29.6266 -29.6266 -29.6067 -29.6067 -29.5442 -29.5442 -29.5307 -29.5307 -29.4868 -29.4868 4.8858 4.8858 6.3767 6.3767 6.5287 6.5287 7.2015 7.2015 7.5613 7.5613 8.3705 8.3705 8.5202 8.5202 9.1042 9.1042 10.1780 10.1780 10.6759 10.6759 10.7320 10.7320 11.0436 11.0436 11.1547 11.1547 11.1574 11.1574 11.2226 11.2226 11.3923 11.3923 11.4592 11.4592 11.5112 11.5112 11.7457 11.7457 12.2206 12.2206 12.3409 12.3409 12.7028 12.7028 13.1995 13.1995 13.3110 13.3110 13.5782 13.5782 13.8603 13.8603 14.0145 14.0145 14.1255 14.1255 14.2104 14.2104 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9043 0.9043 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 0.4330 0.1527 ( 9092 PWs) bands (ev): -86.1568 -86.1568 -86.1560 -86.1560 -86.0456 -86.0456 -86.0453 -86.0453 -86.0368 -86.0368 -86.0364 -86.0364 -86.0302 -86.0302 -86.0302 -86.0302 -58.5801 -58.5801 -58.5661 -58.5661 -58.5486 -58.5486 -58.5372 -58.5372 -30.6583 -30.6583 -30.6353 -30.6353 -30.5987 -30.5987 -30.5706 -30.5706 -29.7599 -29.7599 -29.7022 -29.7022 -29.6873 -29.6873 -29.6278 -29.6278 -29.6035 -29.6035 -29.5429 -29.5429 -29.5348 -29.5348 -29.4858 -29.4858 5.0231 5.0231 5.9766 5.9766 6.6594 6.6594 7.2455 7.2455 7.8114 7.8114 8.2539 8.2539 8.2977 8.2977 9.5847 9.5847 9.9535 9.9535 10.4621 10.4621 10.7462 10.7462 10.8287 10.8287 11.2308 11.2308 11.2465 11.2465 11.3102 11.3102 11.4176 11.4176 11.4377 11.4377 11.4862 11.4862 11.7064 11.7064 12.3015 12.3015 12.6477 12.6477 12.8398 12.8398 13.0841 13.0841 13.2227 13.2227 13.5565 13.5565 13.7235 13.7235 13.9161 13.9161 13.9804 13.9804 14.3804 14.3804 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 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 0.0000 0.0000 k = 0.2500 0.4330-0.3053 ( 9110 PWs) bands (ev): -86.1564 -86.1564 -86.1564 -86.1564 -86.0454 -86.0454 -86.0454 -86.0454 -86.0366 -86.0366 -86.0366 -86.0366 -86.0302 -86.0302 -86.0302 -86.0302 -58.5750 -58.5750 -58.5749 -58.5749 -58.5424 -58.5424 -58.5423 -58.5423 -30.6515 -30.6515 -30.6469 -30.6469 -30.5857 -30.5857 -30.5793 -30.5793 -29.7608 -29.7608 -29.7040 -29.7040 -29.6841 -29.6841 -29.6311 -29.6311 -29.5987 -29.5987 -29.5435 -29.5435 -29.5381 -29.5381 -29.4850 -29.4850 5.4119 5.4119 5.4142 5.4142 7.0133 7.0133 7.0150 7.0150 7.8770 7.8770 7.8794 7.8794 9.1074 9.1074 9.1094 9.1094 10.1502 10.1502 10.1605 10.1605 10.8058 10.8058 10.8064 10.8064 11.1878 11.1878 11.1972 11.1972 11.3875 11.3875 11.3960 11.3960 11.4477 11.4477 11.4541 11.4541 12.0239 12.0239 12.0277 12.0277 12.8572 12.8572 12.8714 12.8714 13.2486 13.2486 13.2552 13.2552 13.5568 13.5568 13.5724 13.5724 13.7116 13.7116 13.7390 13.7390 14.7207 14.7207 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 9096 PWs) bands (ev): -86.1569 -86.1569 -86.1558 -86.1558 -86.0441 -86.0441 -86.0440 -86.0440 -86.0385 -86.0385 -86.0375 -86.0375 -86.0302 -86.0302 -86.0302 -86.0302 -58.5732 -58.5732 -58.5652 -58.5652 -58.5520 -58.5520 -58.5425 -58.5425 -30.6501 -30.6501 -30.6307 -30.6307 -30.6045 -30.6045 -30.5807 -30.5807 -29.7626 -29.7626 -29.6968 -29.6968 -29.6812 -29.6812 -29.6253 -29.6253 -29.6112 -29.6112 -29.5468 -29.5468 -29.5348 -29.5348 -29.4836 -29.4836 5.4739 5.4739 6.0679 6.0679 6.5947 6.5947 6.8305 6.8305 7.9647 7.9647 8.0834 8.0834 8.3739 8.3739 9.0300 9.0300 9.8676 9.8676 10.9773 10.9773 10.9892 10.9892 11.0550 11.0550 11.1551 11.1551 11.1727 11.1727 11.3498 11.3498 11.4164 11.4164 11.5114 11.5114 11.6665 11.6665 11.7463 11.7463 11.7684 11.7684 12.2634 12.2634 12.8062 12.8062 12.8961 12.8961 13.2484 13.2484 13.4741 13.4741 13.8996 13.8996 13.9154 13.9154 14.0621 14.0621 14.2935 14.2935 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1527 ( 9083 PWs) bands (ev): -86.1568 -86.1568 -86.1560 -86.1560 -86.0441 -86.0441 -86.0440 -86.0440 -86.0383 -86.0383 -86.0376 -86.0376 -86.0302 -86.0302 -86.0302 -86.0302 -58.5731 -58.5731 -58.5661 -58.5661 -58.5482 -58.5482 -58.5434 -58.5434 -30.6484 -30.6484 -30.6339 -30.6339 -30.6004 -30.6004 -30.5829 -30.5829 -29.7634 -29.7634 -29.6983 -29.6983 -29.6793 -29.6793 -29.6209 -29.6209 -29.6121 -29.6121 -29.5478 -29.5478 -29.5375 -29.5375 -29.4824 -29.4824 5.5770 5.5770 6.2302 6.2302 6.3052 6.3052 6.9200 6.9200 7.6020 7.6020 8.0661 8.0661 8.3973 8.3973 9.5138 9.5138 10.0392 10.0392 10.2439 10.2439 10.9731 10.9731 10.9972 10.9972 11.1986 11.1986 11.2795 11.2795 11.3841 11.3841 11.4921 11.4921 11.5407 11.5407 11.5533 11.5533 11.8271 11.8271 12.3254 12.3254 12.3785 12.3785 12.7539 12.7539 12.9360 12.9360 13.1748 13.1748 13.2519 13.2519 13.7704 13.7704 13.8759 13.8759 13.9267 13.9267 14.3972 14.3972 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9672 0.9672 0.3731 0.3731 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 0.5774-0.3053 ( 9064 PWs) bands (ev): -86.1564 -86.1564 -86.1564 -86.1564 -86.0441 -86.0441 -86.0441 -86.0441 -86.0380 -86.0380 -86.0380 -86.0380 -86.0302 -86.0302 -86.0302 -86.0302 -58.5692 -58.5692 -58.5691 -58.5691 -58.5449 -58.5449 -58.5448 -58.5448 -30.6456 -30.6456 -30.6380 -30.6380 -30.5956 -30.5956 -30.5859 -30.5859 -29.7641 -29.7641 -29.6997 -29.6997 -29.6772 -29.6772 -29.6181 -29.6181 -29.6110 -29.6110 -29.5499 -29.5499 -29.5392 -29.5392 -29.4812 -29.4812 5.8703 5.8703 5.8765 5.8765 6.6682 6.6682 6.6746 6.6746 7.5600 7.5600 7.5634 7.5634 9.2190 9.2190 9.2193 9.2193 10.1156 10.1156 10.1293 10.1293 10.8478 10.8478 10.8482 10.8482 11.3129 11.3129 11.3275 11.3275 11.3967 11.3967 11.4092 11.4092 11.5948 11.5948 11.5987 11.5987 12.2207 12.2207 12.2425 12.2425 12.5925 12.5925 12.6194 12.6194 13.0947 13.0947 13.1002 13.1002 13.3026 13.3026 13.3165 13.3165 13.8536 13.8536 13.8792 13.8792 14.5679 14.5687 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 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1527 ( 9109 PWs) bands (ev): -86.1569 -86.1569 -86.1560 -86.1560 -86.0515 -86.0515 -86.0507 -86.0507 -86.0309 -86.0309 -86.0308 -86.0308 -86.0302 -86.0302 -86.0302 -86.0302 -58.6014 -58.6014 -58.5834 -58.5834 -58.5329 -58.5329 -58.5167 -58.5167 -30.6911 -30.6911 -30.6655 -30.6655 -30.5606 -30.5606 -30.5207 -30.5207 -29.7459 -29.7459 -29.7317 -29.7317 -29.7123 -29.7123 -29.6533 -29.6533 -29.5721 -29.5721 -29.5273 -29.5273 -29.5176 -29.5176 -29.5045 -29.5045 3.5366 3.5366 4.7884 4.7884 7.0217 7.0217 8.5226 8.5226 9.0390 9.0390 9.3182 9.3182 9.4884 9.4884 9.7683 9.7683 9.8495 9.8495 9.8840 9.8840 9.9973 9.9973 10.3258 10.3258 10.4849 10.4849 10.6139 10.6139 11.0668 11.0668 11.1269 11.1269 11.2149 11.2149 11.2430 11.2430 11.5974 11.5974 11.6573 11.6573 13.2538 13.2538 13.3354 13.3354 13.7611 13.7611 13.7821 13.7821 14.2012 14.2012 14.4683 14.4683 14.6195 14.6195 15.1891 15.1891 15.7094 15.7094 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2887-0.1527 ( 9114 PWs) bands (ev): -86.1568 -86.1568 -86.1560 -86.1560 -86.0496 -86.0496 -86.0489 -86.0489 -86.0328 -86.0328 -86.0327 -86.0327 -86.0302 -86.0302 -86.0302 -86.0302 -58.5952 -58.5952 -58.5771 -58.5771 -58.5388 -58.5388 -58.5242 -58.5242 -30.6812 -30.6812 -30.6550 -30.6550 -30.5748 -30.5748 -30.5378 -30.5378 -29.7439 -29.7439 -29.7296 -29.7296 -29.7026 -29.7026 -29.6459 -29.6459 -29.5815 -29.5815 -29.5365 -29.5365 -29.5146 -29.5146 -29.5021 -29.5021 3.9694 3.9694 5.1577 5.1577 7.3012 7.3012 7.6288 7.6288 8.2225 8.2225 9.2532 9.2532 9.4443 9.4443 9.5311 9.5311 9.8122 9.8122 9.9931 9.9931 10.2829 10.2829 10.4685 10.4685 10.8339 10.8339 10.8569 10.8569 11.0036 11.0036 11.0996 11.0996 11.3553 11.3553 11.4462 11.4462 11.8313 11.8313 12.0554 12.0554 12.9915 12.9915 13.0933 13.0933 13.6716 13.6716 13.7303 13.7303 13.8408 13.8408 14.0226 14.0226 14.2198 14.2198 14.5098 14.5098 15.2621 15.2621 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4330-0.1527 ( 9109 PWs) bands (ev): -86.1568 -86.1568 -86.1560 -86.1560 -86.0470 -86.0470 -86.0466 -86.0466 -86.0354 -86.0354 -86.0350 -86.0350 -86.0302 -86.0302 -86.0302 -86.0302 -58.5854 -58.5854 -58.5698 -58.5698 -58.5465 -58.5465 -58.5329 -58.5329 -30.6671 -30.6671 -30.6415 -30.6415 -30.5917 -30.5917 -30.5588 -30.5588 -29.7474 -29.7474 -29.7243 -29.7243 -29.6867 -29.6867 -29.6398 -29.6398 -29.5902 -29.5902 -29.5474 -29.5474 -29.5150 -29.5150 -29.4976 -29.4976 4.6506 4.6506 5.6979 5.6979 6.6033 6.6033 7.4352 7.4352 7.8102 7.8102 8.8066 8.8066 9.3163 9.3163 9.5232 9.5232 9.8837 9.8837 10.1790 10.1790 10.2323 10.2323 10.7282 10.7282 10.9954 10.9954 11.0623 11.0623 11.2011 11.2011 11.2719 11.2719 11.4610 11.4610 11.4795 11.4795 11.7870 11.7870 12.3211 12.3211 12.7560 12.7560 12.9815 12.9815 13.1615 13.1615 13.5655 13.5655 13.7215 13.7215 13.7453 13.7453 13.8195 13.8195 14.3371 14.3371 14.6080 14.6080 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9760 0.9760 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 0.0000 0.0000 k =-0.1250 0.3608-0.1527 ( 9111 PWs) bands (ev): -86.1568 -86.1568 -86.1560 -86.1560 -86.0479 -86.0479 -86.0474 -86.0474 -86.0345 -86.0345 -86.0342 -86.0342 -86.0302 -86.0302 -86.0302 -86.0302 -58.5895 -58.5895 -58.5720 -58.5720 -58.5440 -58.5440 -58.5294 -58.5294 -30.6719 -30.6719 -30.6459 -30.6459 -30.5863 -30.5863 -30.5520 -30.5520 -29.7510 -29.7510 -29.7180 -29.7180 -29.6952 -29.6952 -29.6394 -29.6394 -29.5897 -29.5897 -29.5407 -29.5407 -29.5223 -29.5223 -29.4946 -29.4946 4.3847 4.3847 5.4965 5.4965 7.1000 7.1000 7.6028 7.6028 7.7932 7.7932 8.7575 8.7575 8.8742 8.8742 9.5840 9.5840 9.9711 9.9711 10.2419 10.2419 10.4945 10.4945 10.6890 10.6890 10.9316 10.9316 11.0647 11.0647 11.0889 11.0889 11.1956 11.1956 11.3798 11.3798 11.4823 11.4823 11.8315 11.8315 12.3069 12.3069 12.8969 12.8969 12.9371 12.9371 13.3612 13.3612 13.5822 13.5822 13.6462 13.6462 13.8187 13.8187 13.9557 13.9557 14.3299 14.3299 14.6400 14.6400 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9914 0.9914 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 0.0000 0.0000 k =-0.1250 0.5052-0.1527 ( 9090 PWs) bands (ev): -86.1568 -86.1568 -86.1560 -86.1560 -86.0456 -86.0456 -86.0453 -86.0453 -86.0368 -86.0368 -86.0364 -86.0364 -86.0302 -86.0302 -86.0302 -86.0302 -58.5785 -58.5785 -58.5670 -58.5670 -58.5488 -58.5488 -58.5374 -58.5374 -30.6583 -30.6583 -30.6351 -30.6351 -30.5991 -30.5991 -30.5704 -30.5704 -29.7556 -29.7556 -29.7118 -29.7118 -29.6823 -29.6823 -29.6324 -29.6324 -29.5988 -29.5988 -29.5484 -29.5484 -29.5251 -29.5251 -29.4896 -29.4896 5.1382 5.1382 6.0347 6.0347 6.2030 6.2030 7.1651 7.1651 7.9919 7.9919 8.3207 8.3207 8.8036 8.8036 9.3854 9.3854 10.2239 10.2239 10.3822 10.3822 10.4021 10.4021 10.7834 10.7834 11.0509 11.0509 11.1440 11.1440 11.4166 11.4166 11.4235 11.4235 11.4811 11.4811 11.5151 11.5151 11.7549 11.7549 12.3716 12.3716 12.5333 12.5333 12.7063 12.7063 13.1236 13.1236 13.4210 13.4210 13.5285 13.5285 13.7494 13.7494 13.8829 13.8829 14.2194 14.2194 14.3508 14.3508 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4965 0.4965 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 0.0000 0.0000 the Fermi energy is 12.3715 ev ! total energy = -920.92875231 Ry Harris-Foulkes estimate = -920.92875231 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -448.05402122 Ry hartree contribution = 225.01796116 Ry xc contribution = -125.22843141 Ry ewald contribution = -572.66388164 Ry smearing contrib. (-TS) = -0.00037921 Ry convergence has been achieved in 14 iterations Writing output data file Be2Cr.save init_run : 6.29s CPU 6.44s WALL ( 1 calls) electrons : 217.12s CPU 219.19s WALL ( 1 calls) Called by init_run: wfcinit : 5.88s CPU 5.97s WALL ( 1 calls) potinit : 0.10s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 189.94s CPU 191.76s WALL ( 14 calls) sum_band : 25.82s CPU 26.03s WALL ( 14 calls) v_of_rho : 0.25s CPU 0.25s WALL ( 15 calls) v_h : 0.02s CPU 0.02s WALL ( 15 calls) v_xc : 0.23s CPU 0.23s WALL ( 15 calls) newd : 0.84s CPU 0.86s WALL ( 15 calls) mix_rho : 0.16s CPU 0.16s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.65s CPU 0.56s WALL ( 1015 calls) cegterg : 182.98s CPU 184.61s WALL ( 490 calls) Called by sum_band: sum_band:bec : 0.51s CPU 0.50s WALL ( 490 calls) addusdens : 0.33s CPU 0.34s WALL ( 14 calls) Called by *egterg: h_psi : 117.61s CPU 118.57s WALL ( 2180 calls) s_psi : 6.07s CPU 6.19s WALL ( 2180 calls) g_psi : 0.25s CPU 0.27s WALL ( 1655 calls) cdiaghg : 39.77s CPU 40.28s WALL ( 2145 calls) cegterg:over : 8.16s CPU 8.20s WALL ( 1655 calls) cegterg:upda : 7.34s CPU 7.35s WALL ( 1655 calls) cegterg:last : 2.56s CPU 2.59s WALL ( 495 calls) cdiaghg:chol : 2.37s CPU 2.44s WALL ( 2145 calls) cdiaghg:inve : 1.85s CPU 1.84s WALL ( 2145 calls) cdiaghg:para : 3.30s CPU 3.26s WALL ( 4290 calls) Called by h_psi: h_psi:vloc : 98.28s CPU 99.30s WALL ( 2180 calls) h_psi:vnl : 18.85s CPU 18.75s WALL ( 2180 calls) add_vuspsi : 9.55s CPU 9.34s WALL ( 2180 calls) General routines calbec : 12.68s CPU 12.83s WALL ( 2670 calls) fft : 0.45s CPU 0.48s WALL ( 448 calls) ffts : 0.04s CPU 0.04s WALL ( 116 calls) fftw : 104.85s CPU 106.14s WALL ( 668636 calls) interpolate : 0.17s CPU 0.18s WALL ( 116 calls) Parallel routines fft_scatter : 36.47s CPU 37.06s WALL ( 669200 calls) PWSCF : 3m49.09s CPU 3m53.17s WALL This run was terminated on: 14:24:37 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=