Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:22: 7 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized 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 289 107 30 11483 2597 394 Max 291 108 31 11484 2620 397 Sum 10429 3885 1101 413407 93825 14223 bravais-lattice index = 14 lattice parameter (alat) = 12.2643 a.u. unit-cell volume = 952.2055 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 94.00 number of Kohn-Sham states= 112 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)= 12.264322 celldm(2)= 1.000000 celldm(3)= 0.516179 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.516179 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.937313 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 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 Nb 13.00 92.90640 Nb( 1.00) Be 4.00 9.01220 Be( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) 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 [0,0,1] 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 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2421642), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.4843284), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.7264925), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.9686567), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 0.2421642), wk = 0.0625000 k( 8) = ( 0.0000000 0.2500000 0.4843284), wk = 0.0625000 k( 9) = ( 0.0000000 0.2500000 0.7264925), wk = 0.0625000 k( 10) = ( 0.0000000 0.2500000 -0.9686567), wk = 0.0312500 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 12) = ( 0.0000000 -0.5000000 0.2421642), wk = 0.0312500 k( 13) = ( 0.0000000 -0.5000000 0.4843284), wk = 0.0312500 k( 14) = ( 0.0000000 -0.5000000 0.7264925), wk = 0.0312500 k( 15) = ( 0.0000000 -0.5000000 -0.9686567), wk = 0.0156250 k( 16) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 0.2421642), wk = 0.0625000 k( 18) = ( 0.2500000 0.2500000 0.4843284), wk = 0.0625000 k( 19) = ( 0.2500000 0.2500000 0.7264925), wk = 0.0625000 k( 20) = ( 0.2500000 0.2500000 -0.9686567), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 0.2421642), wk = 0.0625000 k( 23) = ( 0.2500000 -0.5000000 0.4843284), wk = 0.0625000 k( 24) = ( 0.2500000 -0.5000000 0.7264925), wk = 0.0625000 k( 25) = ( 0.2500000 -0.5000000 -0.9686567), wk = 0.0312500 k( 26) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0078125 k( 27) = ( -0.5000000 -0.5000000 0.2421642), wk = 0.0156250 k( 28) = ( -0.5000000 -0.5000000 0.4843284), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.7264925), wk = 0.0156250 k( 30) = ( -0.5000000 -0.5000000 -0.9686567), wk = 0.0078125 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0625000 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0625000 k( 10) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 12) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0312500 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 14) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0312500 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 16) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0625000 k( 18) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 19) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0625000 k( 20) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0625000 k( 23) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 24) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0625000 k( 25) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0078125 k( 27) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0156250 k( 28) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0156250 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0078125 Dense grid: 413407 G-vectors FFT dimensions: ( 120, 120, 60) Smooth grid: 93825 G-vectors FFT dimensions: ( 72, 72, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.12 Mb ( 656, 112) NL pseudopotentials 1.30 Mb ( 328, 260) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.09 Mb ( 11484) G-vector shells 0.04 Mb ( 5286) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.48 Mb ( 656, 448) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.89 Mb ( 260, 2, 112) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 93.99143, renormalised to 94.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 11.5 secs per-process dynamical memory: 87.5 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.17E-04, avg # of iterations = 1.7 total cpu time spent up to now is 42.4 secs total energy = -825.90639140 Ry Harris-Foulkes estimate = -826.43778840 Ry estimated scf accuracy < 0.70459461 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-04, avg # of iterations = 4.0 total cpu time spent up to now is 66.6 secs total energy = -825.91548278 Ry Harris-Foulkes estimate = -826.51855240 Ry estimated scf accuracy < 1.38118465 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-04, avg # of iterations = 3.9 total cpu time spent up to now is 87.1 secs total energy = -826.13245452 Ry Harris-Foulkes estimate = -826.32841624 Ry estimated scf accuracy < 0.74816289 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-04, avg # of iterations = 2.9 total cpu time spent up to now is 103.8 secs total energy = -826.22476019 Ry Harris-Foulkes estimate = -826.22706115 Ry estimated scf accuracy < 0.00552901 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-06, avg # of iterations = 6.4 total cpu time spent up to now is 131.8 secs total energy = -826.22918166 Ry Harris-Foulkes estimate = -826.22945758 Ry estimated scf accuracy < 0.00078309 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-07, avg # of iterations = 3.2 total cpu time spent up to now is 149.9 secs total energy = -826.22932466 Ry Harris-Foulkes estimate = -826.22932765 Ry estimated scf accuracy < 0.00001219 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 4.1 total cpu time spent up to now is 172.8 secs total energy = -826.22933006 Ry Harris-Foulkes estimate = -826.22933114 Ry estimated scf accuracy < 0.00000313 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-09, avg # of iterations = 3.1 total cpu time spent up to now is 190.6 secs total energy = -826.22933062 Ry Harris-Foulkes estimate = -826.22933067 Ry estimated scf accuracy < 0.00000019 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-10, avg # of iterations = 3.0 total cpu time spent up to now is 208.5 secs total energy = -826.22933065 Ry Harris-Foulkes estimate = -826.22933065 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-11, avg # of iterations = 3.0 total cpu time spent up to now is 226.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11719 PWs) bands (ev): -82.9535 -82.9535 -82.9535 -82.9535 -82.9470 -82.9470 -82.9470 -82.9470 -39.0325 -39.0325 -38.9057 -38.9057 -38.9057 -38.9057 -38.9004 -38.9004 -38.8932 -38.8932 -38.7886 -38.7886 -16.6742 -16.6742 -16.5182 -16.5182 -16.4553 -16.4553 -16.4500 -16.4500 -16.4495 -16.4495 -16.1582 -16.1582 -14.6739 -14.6739 -14.6588 -14.6588 -14.4354 -14.4354 -14.4350 -14.4350 -14.4103 -14.4103 -14.3968 -14.3968 -14.2754 -14.2754 -14.2531 -14.2531 -14.1944 -14.1944 -14.1867 -14.1867 -13.9327 -13.9327 -13.9265 -13.9265 8.2143 8.2143 10.5614 10.5614 11.3116 11.3116 11.3681 11.3681 11.7616 11.7616 12.0258 12.0258 12.7431 12.7431 12.8317 12.8317 13.2551 13.2551 13.7834 13.7834 13.7988 13.7988 14.0733 14.0733 14.0747 14.0747 14.2986 14.2986 14.3290 14.3290 14.6735 14.6735 14.8636 14.8636 14.8947 14.8947 15.8899 15.8899 16.2406 16.2406 16.2849 16.2849 16.3199 16.3199 16.5936 16.5936 16.8977 16.8977 17.5608 17.5608 17.5612 17.5612 17.9803 17.9803 18.0432 18.0433 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.2422 ( 11710 PWs) bands (ev): -82.9535 -82.9535 -82.9535 -82.9535 -82.9469 -82.9469 -82.9469 -82.9469 -39.0213 -39.0213 -38.9032 -38.9032 -38.9032 -38.9032 -38.8980 -38.8980 -38.8907 -38.8907 -38.7954 -38.7954 -16.6606 -16.6606 -16.5174 -16.5174 -16.4674 -16.4674 -16.4655 -16.4655 -16.4647 -16.4647 -16.1837 -16.1837 -14.6789 -14.6789 -14.6432 -14.6432 -14.5253 -14.5253 -14.4799 -14.4799 -14.3988 -14.3988 -14.3499 -14.3499 -14.2956 -14.2956 -14.2621 -14.2621 -14.1685 -14.1685 -14.1489 -14.1489 -13.9717 -13.9717 -13.9639 -13.9639 8.4684 8.4684 10.6540 10.6540 11.5054 11.5054 11.5568 11.5568 12.0155 12.0155 12.0555 12.0555 12.8436 12.8436 12.9790 12.9790 13.2356 13.2356 13.8009 13.8009 13.8087 13.8087 13.9747 13.9747 13.9881 13.9881 14.2322 14.2322 14.2610 14.2610 14.4729 14.4729 14.4966 14.4966 14.5978 14.5978 15.2258 15.2258 15.4299 15.4299 16.6929 16.6929 16.7497 16.7497 16.9044 16.9044 17.0093 17.0093 17.0953 17.0953 17.7519 17.7519 17.8541 17.8541 18.2413 18.2413 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.4843 ( 11734 PWs) bands (ev): -82.9535 -82.9535 -82.9535 -82.9535 -82.9469 -82.9469 -82.9469 -82.9469 -38.9904 -38.9904 -38.8974 -38.8974 -38.8973 -38.8973 -38.8923 -38.8923 -38.8848 -38.8848 -38.8157 -38.8157 -16.6208 -16.6208 -16.5172 -16.5172 -16.5108 -16.5108 -16.5052 -16.5052 -16.4887 -16.4887 -16.2543 -16.2543 -14.6850 -14.6850 -14.6364 -14.6364 -14.5957 -14.5957 -14.5296 -14.5296 -14.3812 -14.3812 -14.3495 -14.3495 -14.3286 -14.3286 -14.2901 -14.2901 -14.1504 -14.1504 -14.0908 -14.0908 -14.0557 -14.0557 -14.0414 -14.0414 9.1735 9.1735 10.6144 10.6144 11.9013 11.9013 11.9340 11.9340 12.5061 12.5061 12.5273 12.5273 12.5629 12.5629 13.1278 13.1278 13.3191 13.3191 13.3334 13.3334 13.3654 13.3654 14.1123 14.1123 14.1365 14.1365 14.3353 14.3353 14.3389 14.3389 14.3924 14.3924 14.4059 14.4059 14.4250 14.4250 14.6333 14.6333 14.9685 14.9685 16.0340 16.0340 16.1201 16.1201 16.7351 16.7351 16.8188 16.8188 17.5769 17.5769 18.1209 18.1209 18.1748 18.1748 18.4546 18.4546 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 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 0.7265 ( 11750 PWs) bands (ev): -82.9535 -82.9535 -82.9535 -82.9535 -82.9469 -82.9469 -82.9469 -82.9469 -38.9475 -38.9475 -38.8915 -38.8915 -38.8915 -38.8915 -38.8865 -38.8865 -38.8789 -38.8789 -38.8479 -38.8479 -16.5600 -16.5600 -16.5546 -16.5546 -16.5444 -16.5444 -16.5202 -16.5202 -16.5137 -16.5137 -16.3522 -16.3522 -14.7187 -14.7187 -14.6844 -14.6844 -14.5206 -14.5206 -14.5178 -14.5178 -14.3739 -14.3739 -14.3676 -14.3676 -14.3514 -14.3514 -14.3263 -14.3263 -14.2800 -14.2800 -14.1550 -14.1550 -14.0353 -14.0353 -14.0341 -14.0341 10.1816 10.1816 10.3880 10.3880 12.0397 12.0397 12.1432 12.1432 12.1482 12.1482 12.3113 12.3113 12.8518 12.8518 12.8817 12.8817 13.0636 13.0636 13.3732 13.3732 13.4579 13.4579 14.0012 14.0012 14.0471 14.0471 14.1805 14.1805 14.4591 14.4591 14.6001 14.6001 14.9947 14.9947 15.0602 15.0602 15.4739 15.4739 15.5536 15.5536 15.6482 15.6482 15.7534 15.7534 16.1302 16.1302 16.2196 16.2196 16.4985 16.4985 17.4069 17.4069 18.6803 18.6803 18.8678 18.8680 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 0.9722 0.9722 0.2206 0.2206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.9687 ( 11762 PWs) bands (ev): -82.9535 -82.9535 -82.9534 -82.9534 -82.9469 -82.9469 -82.9469 -82.9469 -38.9139 -38.9139 -38.8890 -38.8890 -38.8890 -38.8890 -38.8841 -38.8841 -38.8770 -38.8770 -38.8764 -38.8764 -16.5755 -16.5755 -16.5639 -16.5639 -16.5272 -16.5272 -16.5196 -16.5196 -16.4917 -16.4917 -16.4316 -16.4316 -14.7484 -14.7484 -14.6838 -14.6838 -14.4604 -14.4604 -14.4448 -14.4448 -14.4102 -14.4102 -14.3803 -14.3803 -14.3622 -14.3622 -14.3612 -14.3612 -14.3607 -14.3607 -14.2051 -14.2051 -14.0196 -14.0196 -14.0191 -14.0191 10.2794 10.2794 11.2262 11.2262 11.3923 11.3923 11.8502 11.8502 12.1836 12.1836 12.1951 12.1951 12.6765 12.6765 12.7199 12.7199 12.9771 12.9771 13.3144 13.3144 13.8644 13.8644 14.0154 14.0154 14.0352 14.0352 14.4063 14.4063 14.6128 14.6128 15.2695 15.2695 15.4034 15.4034 15.4181 15.4181 15.4561 15.4561 15.4998 15.4998 15.5126 15.5126 15.8341 15.8341 15.9149 15.9149 16.0222 16.0222 16.4152 16.4152 16.7160 16.7160 18.7891 18.7891 19.0053 19.0072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 11699 PWs) bands (ev): -82.9535 -82.9535 -82.9535 -82.9535 -82.9469 -82.9469 -82.9469 -82.9469 -39.0216 -39.0216 -38.9481 -38.9481 -38.9049 -38.9049 -38.9011 -38.9011 -38.8541 -38.8541 -38.7962 -38.7962 -16.6576 -16.6576 -16.5410 -16.5410 -16.5081 -16.5081 -16.4626 -16.4626 -16.3511 -16.3511 -16.1840 -16.1840 -14.6511 -14.6511 -14.6431 -14.6431 -14.5219 -14.5219 -14.4847 -14.4847 -14.4009 -14.4009 -14.3265 -14.3265 -14.3093 -14.3093 -14.2483 -14.2483 -14.1557 -14.1557 -14.1199 -14.1199 -13.9686 -13.9686 -13.9514 -13.9514 8.4766 8.4766 10.1045 10.1045 11.2704 11.2704 11.3356 11.3356 11.8735 11.8735 11.9672 11.9672 12.5197 12.5197 12.7086 12.7086 13.3604 13.3604 13.6797 13.6797 13.9133 13.9133 14.1196 14.1196 14.1614 14.1614 14.4297 14.4297 14.6074 14.6074 14.6299 14.6299 15.0146 15.0146 15.6009 15.6009 15.6552 15.6552 15.7340 15.7340 16.1464 16.1464 16.7045 16.7045 16.7330 16.7330 16.7877 16.7877 17.1863 17.1863 17.3681 17.3681 17.6663 17.6663 17.9911 17.9911 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 0.8899 0.8899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2422 ( 11705 PWs) bands (ev): -82.9535 -82.9535 -82.9535 -82.9535 -82.9469 -82.9469 -82.9469 -82.9469 -39.0111 -39.0111 -38.9423 -38.9423 -38.9024 -38.9024 -38.8987 -38.8987 -38.8551 -38.8551 -38.8023 -38.8023 -16.6471 -16.6471 -16.5476 -16.5476 -16.5095 -16.5095 -16.4734 -16.4734 -16.3716 -16.3716 -16.2090 -16.2090 -14.6702 -14.6702 -14.6279 -14.6279 -14.5524 -14.5524 -14.4930 -14.4930 -14.3968 -14.3968 -14.3304 -14.3304 -14.3210 -14.3210 -14.2585 -14.2585 -14.1737 -14.1737 -14.0865 -14.0865 -14.0179 -14.0179 -13.9607 -13.9607 8.7199 8.7199 10.2680 10.2680 11.4346 11.4346 11.5034 11.5034 11.9475 11.9475 12.1540 12.1540 12.6220 12.6220 12.9458 12.9458 13.3209 13.3209 13.6731 13.6731 13.9070 13.9070 14.0138 14.0138 14.0652 14.0652 14.2359 14.2359 14.3075 14.3075 14.6804 14.6804 14.6954 14.6954 14.9386 14.9386 15.2775 15.2775 15.4526 15.4526 16.4768 16.4768 16.5351 16.5351 16.7501 16.7501 17.0371 17.0371 17.2643 17.2643 17.5281 17.5281 17.6836 17.6836 17.7585 17.7585 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 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.4843 ( 11721 PWs) bands (ev): -82.9535 -82.9535 -82.9535 -82.9535 -82.9469 -82.9469 -82.9469 -82.9469 -38.9820 -38.9820 -38.9268 -38.9268 -38.8966 -38.8966 -38.8929 -38.8929 -38.8590 -38.8590 -38.8206 -38.8206 -16.6156 -16.6156 -16.5624 -16.5624 -16.5147 -16.5147 -16.5006 -16.5006 -16.4247 -16.4247 -16.2782 -16.2782 -14.6899 -14.6899 -14.6320 -14.6320 -14.5801 -14.5801 -14.5180 -14.5180 -14.3944 -14.3944 -14.3558 -14.3558 -14.3275 -14.3275 -14.2817 -14.2817 -14.1892 -14.1892 -14.1150 -14.1150 -14.0417 -14.0417 -14.0106 -14.0106 9.3895 9.3895 10.5375 10.5375 11.4552 11.4552 11.9614 11.9614 12.3447 12.3447 12.4674 12.4674 12.8284 12.8284 13.0389 13.0389 13.3000 13.3000 13.4115 13.4115 13.8921 13.8921 13.9119 13.9119 13.9874 13.9874 14.0542 14.0542 14.3909 14.3909 14.4407 14.4407 14.5815 14.5815 14.7126 14.7126 14.7508 14.7508 14.8347 14.8347 15.6730 15.6730 16.2734 16.2734 16.6182 16.6182 16.7332 16.7332 17.7312 17.7312 17.9359 17.9359 18.0171 18.0171 18.0480 18.0480 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 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 = 0.0000 0.2500 0.7265 ( 11756 PWs) bands (ev): -82.9535 -82.9535 -82.9535 -82.9535 -82.9469 -82.9469 -82.9469 -82.9469 -38.9419 -38.9419 -38.9069 -38.9069 -38.8907 -38.8907 -38.8869 -38.8869 -38.8674 -38.8674 -38.8499 -38.8499 -16.5721 -16.5721 -16.5617 -16.5617 -16.5312 -16.5312 -16.5220 -16.5220 -16.4854 -16.4854 -16.3728 -16.3728 -14.7088 -14.7088 -14.6538 -14.6538 -14.5772 -14.5772 -14.5039 -14.5039 -14.4051 -14.4051 -14.3703 -14.3703 -14.3468 -14.3468 -14.3022 -14.3022 -14.2700 -14.2700 -14.1194 -14.1194 -14.0855 -14.0855 -14.0230 -14.0230 10.3317 10.3317 10.5218 10.5218 11.6211 11.6211 11.9796 11.9796 12.3404 12.3404 12.3875 12.3875 12.5368 12.5368 13.1119 13.1119 13.2985 13.2985 13.3731 13.3731 13.6878 13.6878 13.8277 13.8277 14.0854 14.0854 14.2981 14.2981 14.3086 14.3086 14.6485 14.6485 14.7430 14.7430 14.7932 14.7932 15.0442 15.0442 15.1161 15.1161 15.5559 15.5559 15.5885 15.5885 16.4452 16.4452 16.7271 16.7271 17.2341 17.2341 17.7640 17.7640 18.6547 18.6547 18.6921 18.6921 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 1.0000 1.0000 1.0000 1.0000 0.4786 0.4786 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.9687 ( 11754 PWs) bands (ev): -82.9535 -82.9535 -82.9534 -82.9534 -82.9469 -82.9469 -82.9469 -82.9469 -38.9108 -38.9108 -38.8940 -38.8940 -38.8878 -38.8878 -38.8835 -38.8835 -38.8769 -38.8769 -38.8765 -38.8765 -16.5632 -16.5632 -16.5541 -16.5541 -16.5294 -16.5294 -16.5128 -16.5128 -16.5036 -16.5036 -16.4472 -16.4472 -14.7213 -14.7213 -14.6617 -14.6617 -14.5394 -14.5394 -14.5074 -14.5074 -14.4238 -14.4238 -14.3789 -14.3789 -14.3553 -14.3553 -14.3399 -14.3399 -14.2551 -14.2551 -14.1792 -14.1792 -14.0506 -14.0506 -14.0434 -14.0434 10.4550 10.4550 11.3412 11.3412 11.3563 11.3563 11.7617 11.7617 12.0258 12.0258 12.1309 12.1309 12.5016 12.5016 13.0202 13.0202 13.4123 13.4123 13.4896 13.4896 13.5394 13.5394 13.9003 13.9003 13.9680 13.9680 14.4585 14.4585 14.5028 14.5028 14.8622 14.8622 14.8765 14.8765 14.9167 14.9167 14.9331 14.9331 15.1188 15.1188 15.4937 15.4937 16.1573 16.1573 16.5768 16.5768 16.7139 16.7139 16.9676 16.9676 17.5253 17.5253 18.9395 18.9398 19.0095 19.0113 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 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 11708 PWs) bands (ev): -82.9535 -82.9535 -82.9535 -82.9535 -82.9469 -82.9469 -82.9469 -82.9469 -38.9914 -38.9914 -38.9914 -38.9914 -38.9030 -38.9030 -38.9030 -38.9030 -38.8187 -38.8187 -38.8187 -38.8187 -16.6109 -16.6109 -16.6109 -16.6109 -16.4863 -16.4863 -16.4863 -16.4863 -16.2545 -16.2545 -16.2545 -16.2545 -14.6005 -14.6005 -14.6005 -14.6005 -14.5794 -14.5794 -14.5794 -14.5794 -14.3612 -14.3612 -14.3612 -14.3612 -14.2701 -14.2701 -14.2701 -14.2701 -14.0599 -14.0599 -14.0599 -14.0599 -14.0208 -14.0208 -14.0208 -14.0208 9.1923 9.1923 9.1923 9.1923 11.3521 11.3521 11.3521 11.3521 11.8647 11.8647 11.8647 11.8647 12.4476 12.4476 12.4476 12.4476 13.5883 13.5883 13.5883 13.5883 14.1890 14.1890 14.1890 14.1890 14.2681 14.2681 14.2681 14.2681 14.9748 14.9748 14.9748 14.9748 15.0436 15.0436 15.0436 15.0436 15.8206 15.8206 15.8206 15.8206 16.3686 16.3686 16.3686 16.3686 16.8868 16.8868 16.8868 16.8868 17.1010 17.1010 17.1010 17.1010 17.6961 17.6961 17.6961 17.6961 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 0.9934 0.9934 0.9934 0.9934 0.4892 0.4892 0.4892 0.4892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2422 ( 11686 PWs) bands (ev): -82.9535 -82.9535 -82.9535 -82.9535 -82.9469 -82.9469 -82.9469 -82.9469 -38.9827 -38.9827 -38.9827 -38.9827 -38.9006 -38.9006 -38.9006 -38.9006 -38.8227 -38.8227 -38.8227 -38.8227 -16.6112 -16.6112 -16.6053 -16.6053 -16.4944 -16.4944 -16.4901 -16.4901 -16.2807 -16.2807 -16.2755 -16.2755 -14.6474 -14.6474 -14.6309 -14.6309 -14.5523 -14.5523 -14.5312 -14.5312 -14.3755 -14.3755 -14.3660 -14.3660 -14.2831 -14.2831 -14.2819 -14.2819 -14.1227 -14.1227 -14.0999 -14.0999 -14.0087 -14.0087 -13.9917 -13.9917 9.4052 9.4052 9.4056 9.4056 11.6157 11.6157 11.6232 11.6232 11.8056 11.8056 11.8058 11.8058 12.7239 12.7239 12.7254 12.7254 13.5252 13.5252 13.5408 13.5408 13.9477 13.9477 13.9522 13.9522 14.2838 14.2838 14.3066 14.3066 14.6559 14.6559 14.6672 14.6672 14.9806 14.9806 14.9848 14.9848 15.3277 15.3277 15.3311 15.3311 16.2484 16.2484 16.3196 16.3196 17.0847 17.0847 17.1514 17.1514 17.2217 17.2217 17.2386 17.2386 17.3921 17.3921 17.3944 17.3944 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 0.9899 0.9899 0.9864 0.9864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.4843 ( 11728 PWs) bands (ev): -82.9535 -82.9535 -82.9535 -82.9535 -82.9469 -82.9469 -82.9469 -82.9469 -38.9590 -38.9590 -38.9590 -38.9590 -38.8947 -38.8947 -38.8947 -38.8947 -38.8352 -38.8352 -38.8352 -38.8352 -16.6017 -16.6017 -16.5935 -16.5935 -16.5108 -16.5108 -16.5053 -16.5053 -16.3454 -16.3454 -16.3387 -16.3387 -14.6812 -14.6812 -14.6546 -14.6546 -14.5359 -14.5359 -14.5167 -14.5167 -14.4049 -14.4049 -14.3723 -14.3723 -14.3055 -14.3055 -14.2985 -14.2985 -14.2058 -14.2058 -14.1449 -14.1449 -14.0169 -14.0169 -14.0009 -14.0009 9.9640 9.9640 9.9641 9.9641 11.6056 11.6056 11.6116 11.6116 12.2600 12.2600 12.2810 12.2810 13.1161 13.1161 13.1308 13.1308 13.4394 13.4394 13.4441 13.4441 13.7077 13.7077 13.7086 13.7086 14.1527 14.1527 14.1714 14.1714 14.4233 14.4233 14.4283 14.4283 14.7269 14.7269 14.7363 14.7363 14.8440 14.8440 14.8521 14.8521 15.5640 15.5640 15.6075 15.6075 17.0141 17.0141 17.0353 17.0353 17.5207 17.5207 17.5583 17.5583 18.0193 18.0193 18.0210 18.0210 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 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 = 0.0000-0.5000 0.7265 ( 11736 PWs) bands (ev): -82.9535 -82.9535 -82.9535 -82.9535 -82.9469 -82.9469 -82.9469 -82.9469 -38.9269 -38.9269 -38.9269 -38.9269 -38.8888 -38.8888 -38.8888 -38.8888 -38.8562 -38.8562 -38.8562 -38.8562 -16.5741 -16.5741 -16.5693 -16.5693 -16.5264 -16.5264 -16.5249 -16.5249 -16.4270 -16.4270 -16.4238 -16.4238 -14.6753 -14.6753 -14.6575 -14.6575 -14.5670 -14.5670 -14.5514 -14.5514 -14.4153 -14.4153 -14.3828 -14.3828 -14.3316 -14.3316 -14.3200 -14.3200 -14.1978 -14.1978 -14.1587 -14.1587 -14.0593 -14.0593 -14.0500 -14.0500 10.6369 10.6369 10.6382 10.6382 11.4187 11.4187 11.4286 11.4286 12.4092 12.4092 12.4113 12.4113 12.9416 12.9416 12.9918 12.9918 13.5116 13.5116 13.5181 13.5181 13.6388 13.6388 13.6437 13.6437 14.2101 14.2101 14.2669 14.2669 14.3488 14.3488 14.3754 14.3754 14.7160 14.7160 14.7453 14.7453 14.9187 14.9187 14.9201 14.9201 15.1590 15.1590 15.1706 15.1706 17.3047 17.3047 17.3084 17.3084 17.7116 17.7116 17.7174 17.7174 18.4855 18.4855 18.4932 18.4932 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 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0002 0.0002 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 = 0.0000-0.5000-0.9687 ( 11740 PWs) bands (ev): -82.9534 -82.9534 -82.9534 -82.9534 -82.9469 -82.9469 -82.9469 -82.9469 -38.9029 -38.9029 -38.9029 -38.9029 -38.8851 -38.8851 -38.8851 -38.8851 -38.8767 -38.8767 -38.8767 -38.8767 -16.5406 -16.5406 -16.5406 -16.5406 -16.5316 -16.5316 -16.5316 -16.5316 -16.4834 -16.4834 -16.4834 -16.4834 -14.6493 -14.6493 -14.6493 -14.6493 -14.5928 -14.5928 -14.5928 -14.5928 -14.4048 -14.4048 -14.4048 -14.4048 -14.3369 -14.3369 -14.3369 -14.3369 -14.1376 -14.1376 -14.1376 -14.1376 -14.1068 -14.1068 -14.1068 -14.1068 10.9289 10.9289 10.9289 10.9289 11.7143 11.7143 11.7143 11.7143 11.7652 11.7652 11.7652 11.7652 13.0466 13.0466 13.0466 13.0466 13.4688 13.4688 13.4688 13.4688 13.8891 13.8891 13.8891 13.8891 14.1185 14.1185 14.1185 14.1185 14.2947 14.2947 14.2947 14.2947 14.3985 14.3985 14.3985 14.3985 15.1520 15.1520 15.1520 15.1520 15.5837 15.5837 15.5837 15.5837 17.5961 17.5961 17.5961 17.5961 17.6548 17.6548 17.6548 17.6548 18.6595 18.6595 18.6596 18.6596 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 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 11701 PWs) bands (ev): -82.9535 -82.9535 -82.9535 -82.9535 -82.9469 -82.9469 -82.9469 -82.9469 -39.0125 -39.0125 -38.9598 -38.9598 -38.9116 -38.9116 -38.9027 -38.9027 -38.8384 -38.8384 -38.8011 -38.8011 -16.6509 -16.6509 -16.5801 -16.5801 -16.4927 -16.4927 -16.4348 -16.4348 -16.3366 -16.3366 -16.2081 -16.2081 -14.6727 -14.6727 -14.5971 -14.5971 -14.5849 -14.5849 -14.4381 -14.4381 -14.3718 -14.3718 -14.3530 -14.3530 -14.3020 -14.3020 -14.2542 -14.2542 -14.1982 -14.1982 -14.0409 -14.0409 -14.0378 -14.0378 -13.9328 -13.9328 8.7251 8.7251 10.0883 10.0883 10.6907 10.6907 11.3464 11.3464 11.7039 11.7039 12.1225 12.1225 12.2502 12.2502 12.8754 12.8754 13.3608 13.3608 13.9248 13.9248 14.1705 14.1705 14.2266 14.2266 14.3044 14.3044 14.5730 14.5730 14.6999 14.6999 14.7864 14.7864 14.8575 14.8575 15.1548 15.1548 15.7071 15.7071 16.0617 16.0617 16.2497 16.2497 16.2706 16.2706 16.5652 16.5652 16.9817 16.9817 17.3007 17.3007 17.4916 17.4916 17.5538 17.5538 17.6466 17.6466 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2422 ( 11723 PWs) bands (ev): -82.9535 -82.9535 -82.9535 -82.9535 -82.9469 -82.9469 -82.9469 -82.9469 -39.0024 -39.0024 -38.9529 -38.9529 -38.9092 -38.9092 -38.9003 -38.9003 -38.8406 -38.8406 -38.8066 -38.8066 -16.6417 -16.6417 -16.5815 -16.5815 -16.4970 -16.4970 -16.4481 -16.4481 -16.3566 -16.3566 -16.2324 -16.2324 -14.6778 -14.6778 -14.6291 -14.6291 -14.5542 -14.5542 -14.4746 -14.4746 -14.3720 -14.3720 -14.3483 -14.3483 -14.3234 -14.3234 -14.2648 -14.2648 -14.1846 -14.1846 -14.0780 -14.0780 -14.0265 -14.0265 -13.9579 -13.9579 8.9593 8.9593 10.2539 10.2539 10.8857 10.8857 11.6023 11.6023 11.7078 11.7078 12.2604 12.2604 12.4545 12.4545 13.1354 13.1354 13.2959 13.2959 13.9674 13.9674 14.0170 14.0170 14.1040 14.1040 14.1822 14.1822 14.2514 14.2514 14.4302 14.4302 14.5213 14.5213 14.6396 14.6396 14.9102 14.9102 15.2808 15.2808 15.7084 15.7084 16.2483 16.2483 16.3819 16.3819 16.6852 16.6852 16.8304 16.8304 17.2727 17.2728 17.4645 17.4645 17.7420 17.7420 17.8488 17.8488 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 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 0.0000 0.0000 k = 0.2500 0.2500 0.4843 ( 11729 PWs) bands (ev): -82.9535 -82.9535 -82.9535 -82.9535 -82.9469 -82.9469 -82.9469 -82.9469 -38.9748 -38.9748 -38.9342 -38.9342 -38.9033 -38.9033 -38.8945 -38.8945 -38.8478 -38.8478 -38.8233 -38.8233 -16.6139 -16.6139 -16.5824 -16.5824 -16.5095 -16.5095 -16.4807 -16.4807 -16.4097 -16.4097 -16.2993 -16.2993 -14.6894 -14.6894 -14.6435 -14.6435 -14.5558 -14.5558 -14.5133 -14.5133 -14.3940 -14.3940 -14.3655 -14.3655 -14.3331 -14.3331 -14.2875 -14.2875 -14.1882 -14.1882 -14.1176 -14.1176 -14.0407 -14.0407 -14.0094 -14.0094 9.5960 9.5960 10.5602 10.5602 11.2979 11.2979 11.7097 11.7097 12.1409 12.1409 12.5645 12.5645 12.7689 12.7689 13.1767 13.1767 13.3636 13.3636 13.7738 13.7738 13.7963 13.7963 13.9228 13.9228 13.9470 13.9470 14.0229 14.0229 14.2728 14.2728 14.3984 14.3984 14.5695 14.5695 14.5991 14.5991 14.7781 14.7781 15.0157 15.0157 15.6464 15.6464 15.6769 15.6769 16.8672 16.8672 16.9868 16.9868 17.5906 17.5906 18.0011 18.0011 18.1745 18.1745 18.4487 18.4487 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8817 0.8817 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.7265 ( 11735 PWs) bands (ev): -82.9535 -82.9535 -82.9535 -82.9535 -82.9469 -82.9469 -82.9469 -82.9469 -38.9368 -38.9368 -38.9092 -38.9092 -38.8974 -38.8974 -38.8885 -38.8885 -38.8612 -38.8612 -38.8505 -38.8505 -16.5754 -16.5754 -16.5654 -16.5654 -16.5274 -16.5274 -16.5118 -16.5118 -16.4751 -16.4751 -16.3899 -16.3899 -14.6960 -14.6960 -14.6358 -14.6358 -14.5871 -14.5871 -14.5155 -14.5155 -14.4158 -14.4158 -14.3863 -14.3863 -14.3532 -14.3532 -14.3133 -14.3133 -14.2276 -14.2276 -14.1064 -14.1064 -14.0929 -14.0929 -14.0374 -14.0374 10.4658 10.4658 10.6507 10.6507 11.5647 11.5647 11.8172 11.8172 12.1519 12.1519 12.3438 12.3438 12.8080 12.8080 12.8946 12.8946 13.4688 13.4688 13.6940 13.6940 13.7141 13.7141 13.9149 13.9149 13.9296 13.9296 14.1827 14.1827 14.3390 14.3390 14.4686 14.4686 14.5419 14.5419 14.6860 14.6860 14.8223 14.8223 14.9923 14.9923 15.2923 15.2923 15.4333 15.4333 16.8677 16.8677 17.1875 17.1875 17.6580 17.6580 17.8599 17.8599 18.7017 18.7017 18.7328 18.7328 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9766 0.9766 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.9687 ( 11710 PWs) bands (ev): -82.9535 -82.9535 -82.9534 -82.9534 -82.9469 -82.9469 -82.9469 -82.9469 -38.9080 -38.9080 -38.8948 -38.8948 -38.8891 -38.8891 -38.8841 -38.8841 -38.8768 -38.8768 -38.8766 -38.8766 -16.5533 -16.5533 -16.5469 -16.5469 -16.5261 -16.5261 -16.5128 -16.5128 -16.5113 -16.5113 -16.4599 -16.4599 -14.6970 -14.6970 -14.6433 -14.6433 -14.5631 -14.5631 -14.5248 -14.5248 -14.4399 -14.4399 -14.3925 -14.3925 -14.3712 -14.3712 -14.3333 -14.3333 -14.2085 -14.2085 -14.1544 -14.1544 -14.0715 -14.0715 -14.0575 -14.0575 10.6168 10.6168 11.3545 11.3545 11.4456 11.4456 11.6171 11.6171 11.9226 11.9226 12.0948 12.0948 12.7324 12.7324 12.9015 12.9015 13.5758 13.5758 13.5908 13.5908 13.6261 13.6261 13.8801 13.8801 14.1743 14.1743 14.2295 14.2295 14.3677 14.3677 14.4722 14.4722 14.5269 14.5269 14.5876 14.5876 15.0231 15.0231 15.0933 15.0933 15.3089 15.3089 15.8225 15.8225 17.0961 17.0961 17.1224 17.1225 17.4568 17.4568 17.8650 17.8650 18.8954 18.8955 18.9610 18.9621 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 1.0000 1.0000 1.0000 1.0000 0.8120 0.8120 0.0241 0.0241 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.0000 ( 11684 PWs) bands (ev): -82.9535 -82.9535 -82.9535 -82.9535 -82.9469 -82.9469 -82.9469 -82.9469 -38.9881 -38.9881 -38.9881 -38.9881 -38.9092 -38.9092 -38.9092 -38.9092 -38.8158 -38.8158 -38.8158 -38.8158 -16.6260 -16.6260 -16.6260 -16.6260 -16.4540 -16.4540 -16.4540 -16.4540 -16.2711 -16.2711 -16.2711 -16.2711 -14.6560 -14.6560 -14.6560 -14.6560 -14.4987 -14.4987 -14.4987 -14.4987 -14.3548 -14.3548 -14.3548 -14.3548 -14.2751 -14.2751 -14.2751 -14.2751 -14.1456 -14.1456 -14.1456 -14.1456 -13.9629 -13.9629 -13.9629 -13.9629 9.3976 9.3976 9.3976 9.3976 10.8611 10.8611 10.8611 10.8611 11.7874 11.7874 11.7874 11.7874 12.6081 12.6081 12.6081 12.6081 13.7467 13.7467 13.7467 13.7467 14.4394 14.4394 14.4394 14.4394 14.5840 14.5840 14.5840 14.5840 14.8175 14.8175 14.8175 14.8175 14.9235 14.9235 14.9235 14.9235 15.8126 15.8126 15.8126 15.8126 16.0923 16.0923 16.0923 16.0923 16.8233 16.8233 16.8233 16.8233 17.1878 17.1878 17.1878 17.1878 17.6744 17.6744 17.6744 17.6744 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 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.2422 ( 11716 PWs) bands (ev): -82.9535 -82.9535 -82.9535 -82.9535 -82.9469 -82.9469 -82.9469 -82.9469 -38.9794 -38.9794 -38.9794 -38.9794 -38.9067 -38.9067 -38.9067 -38.9067 -38.8199 -38.8199 -38.8199 -38.8199 -16.6227 -16.6227 -16.6189 -16.6189 -16.4658 -16.4658 -16.4623 -16.4623 -16.2955 -16.2955 -16.2909 -16.2909 -14.6706 -14.6706 -14.6579 -14.6579 -14.5068 -14.5068 -14.4941 -14.4941 -14.3634 -14.3634 -14.3589 -14.3589 -14.3008 -14.3008 -14.2886 -14.2886 -14.1596 -14.1596 -14.1311 -14.1311 -13.9854 -13.9854 -13.9763 -13.9763 9.6044 9.6044 9.6047 9.6047 11.0619 11.0619 11.0640 11.0640 11.8902 11.8902 11.8931 11.8931 12.8338 12.8338 12.8347 12.8347 13.7261 13.7261 13.7364 13.7364 14.0813 14.0813 14.0913 14.0913 14.3722 14.3722 14.3927 14.3927 14.6746 14.6746 14.6747 14.6747 14.7378 14.7378 14.7473 14.7473 15.3864 15.3864 15.3893 15.3893 15.9927 15.9927 16.0348 16.0348 16.8518 16.8518 16.8960 16.8960 17.3396 17.3396 17.3549 17.3549 17.9500 17.9500 17.9758 17.9758 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 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 0.0000 0.0000 k = 0.2500-0.5000 0.4843 ( 11732 PWs) bands (ev): -82.9535 -82.9535 -82.9535 -82.9535 -82.9469 -82.9469 -82.9469 -82.9469 -38.9557 -38.9557 -38.9557 -38.9557 -38.9008 -38.9008 -38.9008 -38.9008 -38.8325 -38.8325 -38.8325 -38.8325 -16.6072 -16.6072 -16.6015 -16.6015 -16.4921 -16.4921 -16.4871 -16.4871 -16.3565 -16.3565 -16.3504 -16.3504 -14.6821 -14.6821 -14.6606 -14.6606 -14.5237 -14.5237 -14.5153 -14.5153 -14.3952 -14.3952 -14.3726 -14.3726 -14.3226 -14.3226 -14.3184 -14.3184 -14.1726 -14.1726 -14.1331 -14.1331 -14.0275 -14.0275 -14.0163 -14.0163 10.1351 10.1351 10.1351 10.1351 11.3880 11.3880 11.3897 11.3897 12.1834 12.1834 12.1966 12.1966 13.1809 13.1809 13.1927 13.1927 13.5524 13.5524 13.5805 13.5805 13.7295 13.7295 13.7398 13.7398 14.1265 14.1265 14.1501 14.1501 14.3512 14.3512 14.3570 14.3570 14.5323 14.5323 14.5361 14.5361 14.9416 14.9416 14.9499 14.9499 15.3347 15.3347 15.3686 15.3686 17.3179 17.3179 17.3248 17.3248 17.6740 17.6740 17.6843 17.6843 18.2079 18.2079 18.2426 18.2426 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 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.7265 ( 11730 PWs) bands (ev): -82.9535 -82.9535 -82.9535 -82.9535 -82.9469 -82.9469 -82.9469 -82.9469 -38.9235 -38.9235 -38.9235 -38.9235 -38.8944 -38.8944 -38.8944 -38.8944 -38.8539 -38.8539 -38.8539 -38.8539 -16.5752 -16.5752 -16.5708 -16.5708 -16.5184 -16.5184 -16.5152 -16.5152 -16.4343 -16.4343 -16.4309 -16.4309 -14.6654 -14.6654 -14.6496 -14.6496 -14.5601 -14.5601 -14.5509 -14.5509 -14.4208 -14.4208 -14.4018 -14.4018 -14.3489 -14.3489 -14.3362 -14.3362 -14.1587 -14.1587 -14.1426 -14.1426 -14.0722 -14.0722 -14.0613 -14.0613 10.7488 10.7488 10.7500 10.7500 11.4494 11.4494 11.4600 11.4600 12.2000 12.2000 12.2164 12.2164 13.1353 13.1353 13.1380 13.1380 13.3853 13.3853 13.4034 13.4034 13.8834 13.8834 13.8868 13.8868 14.1170 14.1170 14.1462 14.1462 14.2274 14.2274 14.2390 14.2390 14.5694 14.5694 14.5744 14.5744 14.8248 14.8248 14.8380 14.8380 15.0447 15.0447 15.0484 15.0484 17.5718 17.5718 17.5784 17.5784 17.9688 17.9688 17.9745 17.9745 18.5785 18.5785 18.5893 18.5893 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4694 0.4694 0.4018 0.4018 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 = 0.2500-0.5000-0.9687 ( 11712 PWs) bands (ev): -82.9534 -82.9534 -82.9534 -82.9534 -82.9469 -82.9469 -82.9469 -82.9469 -38.9012 -38.9012 -38.9012 -38.9012 -38.8868 -38.8868 -38.8868 -38.8868 -38.8767 -38.8767 -38.8767 -38.8767 -16.5343 -16.5343 -16.5343 -16.5343 -16.5310 -16.5310 -16.5310 -16.5310 -16.4898 -16.4898 -16.4898 -16.4898 -14.6382 -14.6382 -14.6382 -14.6382 -14.5808 -14.5808 -14.5808 -14.5808 -14.4238 -14.4238 -14.4238 -14.4238 -14.3549 -14.3549 -14.3549 -14.3549 -14.1351 -14.1351 -14.1351 -14.1351 -14.0961 -14.0961 -14.0961 -14.0961 11.0424 11.0424 11.0424 11.0424 11.6325 11.6325 11.6325 11.6325 11.7669 11.7669 11.7669 11.7669 13.2797 13.2797 13.2797 13.2797 13.3611 13.3611 13.3611 13.3611 13.9119 13.9119 13.9119 13.9119 13.9377 13.9377 13.9377 13.9377 14.2556 14.2556 14.2556 14.2556 14.5911 14.5911 14.5911 14.5911 14.9420 14.9420 14.9420 14.9420 15.2116 15.2116 15.2116 15.2116 17.8072 17.8072 17.8072 17.8072 17.9335 17.9335 17.9335 17.9335 18.7762 18.7762 18.7762 18.7762 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 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 11720 PWs) bands (ev): -82.9535 -82.9535 -82.9535 -82.9535 -82.9469 -82.9469 -82.9469 -82.9469 -38.9844 -38.9844 -38.9844 -38.9844 -38.9155 -38.9155 -38.9155 -38.9155 -38.8132 -38.8132 -38.8132 -38.8132 -16.6375 -16.6375 -16.6375 -16.6375 -16.4196 -16.4196 -16.4196 -16.4196 -16.2935 -16.2935 -16.2935 -16.2935 -14.6791 -14.6791 -14.6791 -14.6791 -14.4368 -14.4368 -14.4368 -14.4368 -14.3613 -14.3613 -14.3613 -14.3613 -14.2546 -14.2546 -14.2546 -14.2546 -14.2259 -14.2259 -14.2259 -14.2259 -13.9363 -13.9363 -13.9363 -13.9363 9.8073 9.8073 9.8073 9.8073 10.2483 10.2483 10.2483 10.2483 11.7144 11.7144 11.7144 11.7144 12.7017 12.7017 12.7017 12.7017 13.9769 13.9769 13.9769 13.9769 14.6473 14.6473 14.6473 14.6473 14.7288 14.7288 14.7288 14.7288 14.8418 14.8418 14.8418 14.8418 15.0663 15.0663 15.0663 15.0663 15.3523 15.3523 15.3523 15.3523 15.8339 15.8339 15.8339 15.8339 17.0781 17.0781 17.0781 17.0781 17.4411 17.4411 17.4411 17.4411 17.4592 17.4592 17.4592 17.4592 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 0.1533 0.1533 0.1533 0.1533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.2422 ( 11676 PWs) bands (ev): -82.9535 -82.9535 -82.9535 -82.9535 -82.9469 -82.9469 -82.9469 -82.9469 -38.9756 -38.9756 -38.9756 -38.9756 -38.9131 -38.9131 -38.9131 -38.9131 -38.8173 -38.8173 -38.8173 -38.8173 -16.6305 -16.6305 -16.6305 -16.6305 -16.4339 -16.4339 -16.4339 -16.4339 -16.3133 -16.3133 -16.3133 -16.3133 -14.6811 -14.6811 -14.6811 -14.6811 -14.4620 -14.4620 -14.4620 -14.4620 -14.3520 -14.3520 -14.3520 -14.3520 -14.3107 -14.3107 -14.3107 -14.3107 -14.1750 -14.1750 -14.1750 -14.1750 -13.9670 -13.9670 -13.9670 -13.9670 9.9880 9.9880 9.9880 9.9880 10.4772 10.4772 10.4772 10.4772 11.8644 11.8644 11.8644 11.8644 12.9436 12.9436 12.9436 12.9436 13.9687 13.9687 13.9687 13.9687 14.1004 14.1004 14.1004 14.1004 14.4285 14.4285 14.4285 14.4285 14.7173 14.7173 14.7173 14.7173 14.8868 14.8868 14.8868 14.8868 15.1367 15.1367 15.1367 15.1367 15.5411 15.5411 15.5411 15.5411 17.4318 17.4318 17.4318 17.4318 17.5188 17.5188 17.5188 17.5188 17.8729 17.8729 17.8729 17.8729 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 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.4843 ( 11716 PWs) bands (ev): -82.9535 -82.9535 -82.9535 -82.9535 -82.9469 -82.9469 -82.9469 -82.9469 -38.9517 -38.9517 -38.9517 -38.9517 -38.9072 -38.9072 -38.9072 -38.9072 -38.8301 -38.8301 -38.8301 -38.8301 -16.6097 -16.6097 -16.6097 -16.6097 -16.4695 -16.4695 -16.4695 -16.4695 -16.3679 -16.3679 -16.3679 -16.3679 -14.6748 -14.6748 -14.6748 -14.6748 -14.5122 -14.5122 -14.5122 -14.5122 -14.3719 -14.3719 -14.3719 -14.3719 -14.3445 -14.3445 -14.3445 -14.3445 -14.1278 -14.1278 -14.1278 -14.1278 -14.0396 -14.0396 -14.0396 -14.0396 10.4351 10.4351 10.4351 10.4351 10.9815 10.9815 10.9815 10.9815 12.2887 12.2887 12.2887 12.2887 13.0462 13.0462 13.0462 13.0462 13.5997 13.5997 13.5997 13.5997 14.0228 14.0228 14.0228 14.0228 14.1320 14.1320 14.1320 14.1320 14.1600 14.1600 14.1600 14.1600 14.6937 14.6937 14.6937 14.6937 14.8089 14.8089 14.8089 14.8089 14.9950 14.9950 14.9950 14.9950 17.8000 17.8000 17.8000 17.8000 18.0645 18.0645 18.0645 18.0645 18.5051 18.5051 18.5052 18.5053 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9715 0.9715 0.9715 0.9715 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 =-0.5000-0.5000 0.7265 ( 11692 PWs) bands (ev): -82.9535 -82.9535 -82.9535 -82.9535 -82.9469 -82.9469 -82.9469 -82.9469 -38.9187 -38.9187 -38.9187 -38.9187 -38.9013 -38.9013 -38.9013 -38.9013 -38.8519 -38.8519 -38.8519 -38.8519 -16.5741 -16.5741 -16.5741 -16.5741 -16.5065 -16.5065 -16.5065 -16.5065 -16.4415 -16.4415 -16.4415 -16.4415 -14.6472 -14.6472 -14.6472 -14.6472 -14.5534 -14.5534 -14.5534 -14.5534 -14.4208 -14.4208 -14.4208 -14.4208 -14.3582 -14.3582 -14.3582 -14.3582 -14.1123 -14.1123 -14.1123 -14.1123 -14.0931 -14.0931 -14.0931 -14.0931 10.9429 10.9429 10.9429 10.9429 11.3258 11.3258 11.3258 11.3258 12.2322 12.2322 12.2322 12.2322 12.8923 12.8923 12.8923 12.8923 13.7895 13.7895 13.7895 13.7895 13.9883 13.9883 13.9883 13.9883 14.0138 14.0138 14.0138 14.0138 14.1965 14.1965 14.1965 14.1965 14.3605 14.3605 14.3605 14.3605 14.6075 14.6075 14.6075 14.6075 14.9289 14.9289 14.9289 14.9289 17.9383 17.9383 17.9383 17.9383 18.4873 18.4873 18.4873 18.4873 18.5144 18.5144 18.5144 18.5144 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 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 =-0.5000-0.5000-0.9687 ( 11728 PWs) bands (ev): -82.9535 -82.9535 -82.9535 -82.9535 -82.9469 -82.9469 -82.9469 -82.9469 -38.8988 -38.8988 -38.8988 -38.8988 -38.8892 -38.8892 -38.8892 -38.8892 -38.8767 -38.8767 -38.8767 -38.8767 -16.5337 -16.5337 -16.5337 -16.5337 -16.5208 -16.5208 -16.5208 -16.5208 -16.5003 -16.5003 -16.5003 -16.5003 -14.6265 -14.6265 -14.6265 -14.6265 -14.5637 -14.5637 -14.5637 -14.5637 -14.4495 -14.4495 -14.4495 -14.4495 -14.3704 -14.3704 -14.3704 -14.3704 -14.1342 -14.1342 -14.1342 -14.1342 -14.0857 -14.0857 -14.0857 -14.0857 11.2823 11.2823 11.2823 11.2823 11.4054 11.4054 11.4054 11.4054 11.7857 11.7857 11.7857 11.7857 13.1603 13.1603 13.1603 13.1603 13.6098 13.6098 13.6098 13.6098 14.0390 14.0390 14.0390 14.0390 14.1510 14.1510 14.1510 14.1510 14.2724 14.2724 14.2724 14.2724 14.3375 14.3375 14.3375 14.3375 14.5220 14.5220 14.5220 14.5220 14.9660 14.9660 14.9660 14.9660 17.9373 17.9373 17.9373 17.9373 18.5549 18.5549 18.5549 18.5549 18.6362 18.6362 18.6362 18.6362 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.9965 0.9965 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 15.0430 ev ! total energy = -826.22933065 Ry Harris-Foulkes estimate = -826.22933065 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -181.11155161 Ry hartree contribution = 118.55945513 Ry xc contribution = -134.47859734 Ry ewald contribution = -629.19815417 Ry smearing contrib. (-TS) = -0.00048266 Ry convergence has been achieved in 10 iterations Writing output data file Be2Nb3.save init_run : 9.89s CPU 10.17s WALL ( 1 calls) electrons : 211.29s CPU 215.00s WALL ( 1 calls) Called by init_run: wfcinit : 9.00s CPU 9.10s WALL ( 1 calls) potinit : 0.12s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 178.80s CPU 180.08s WALL ( 11 calls) sum_band : 29.95s CPU 31.31s WALL ( 11 calls) v_of_rho : 0.25s CPU 0.25s WALL ( 11 calls) v_h : 0.03s CPU 0.02s WALL ( 11 calls) v_xc : 0.22s CPU 0.22s WALL ( 11 calls) newd : 2.24s CPU 3.34s WALL ( 11 calls) mix_rho : 0.14s CPU 0.14s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.55s WALL ( 690 calls) cegterg : 171.24s CPU 172.40s WALL ( 330 calls) Called by sum_band: sum_band:bec : 2.53s CPU 2.58s WALL ( 330 calls) addusdens : 1.86s CPU 3.03s WALL ( 11 calls) Called by *egterg: h_psi : 120.69s CPU 121.49s WALL ( 1480 calls) s_psi : 7.84s CPU 7.82s WALL ( 1480 calls) g_psi : 0.28s CPU 0.24s WALL ( 1120 calls) cdiaghg : 28.79s CPU 29.14s WALL ( 1420 calls) cegterg:over : 7.13s CPU 7.12s WALL ( 1120 calls) cegterg:upda : 6.40s CPU 6.38s WALL ( 1120 calls) cegterg:last : 2.28s CPU 2.28s WALL ( 330 calls) cdiaghg:chol : 1.72s CPU 1.77s WALL ( 1420 calls) cdiaghg:inve : 1.34s CPU 1.32s WALL ( 1420 calls) cdiaghg:para : 2.28s CPU 2.38s WALL ( 2840 calls) Called by h_psi: h_psi:vloc : 103.32s CPU 104.10s WALL ( 1480 calls) h_psi:vnl : 16.88s CPU 16.83s WALL ( 1480 calls) add_vuspsi : 8.59s CPU 8.44s WALL ( 1480 calls) General routines calbec : 11.29s CPU 11.39s WALL ( 1810 calls) fft : 0.80s CPU 0.79s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 111.63s CPU 112.37s WALL ( 477348 calls) interpolate : 0.17s CPU 0.19s WALL ( 88 calls) Parallel routines fft_scatter : 36.05s CPU 36.52s WALL ( 477771 calls) PWSCF : 3m48.07s CPU 3m54.29s WALL This run was terminated on: 14:26: 1 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=