Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:42: 9 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 98 57 17 2334 1055 171 Max 99 58 18 2336 1070 173 Sum 3545 2085 621 84075 38223 6179 bravais-lattice index = 14 lattice parameter (alat) = 11.7012 a.u. unit-cell volume = 850.9857 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.701183 celldm(2)= 1.000000 celldm(3)= 0.531169 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 0.531169 ) 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 1.882639 ) 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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) B 3.00 10.81100 B( 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 0.2353299), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.4706598), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.7059897), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.9413196), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 0.2353299), wk = 0.0625000 k( 8) = ( 0.0000000 0.2500000 0.4706598), wk = 0.0625000 k( 9) = ( 0.0000000 0.2500000 0.7059897), wk = 0.0625000 k( 10) = ( 0.0000000 0.2500000 -0.9413196), wk = 0.0312500 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 12) = ( 0.0000000 -0.5000000 0.2353299), wk = 0.0312500 k( 13) = ( 0.0000000 -0.5000000 0.4706598), wk = 0.0312500 k( 14) = ( 0.0000000 -0.5000000 0.7059897), wk = 0.0312500 k( 15) = ( 0.0000000 -0.5000000 -0.9413196), wk = 0.0156250 k( 16) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 0.2353299), wk = 0.0625000 k( 18) = ( 0.2500000 0.2500000 0.4706598), wk = 0.0625000 k( 19) = ( 0.2500000 0.2500000 0.7059897), wk = 0.0625000 k( 20) = ( 0.2500000 0.2500000 -0.9413196), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 0.2353299), wk = 0.0625000 k( 23) = ( 0.2500000 -0.5000000 0.4706598), wk = 0.0625000 k( 24) = ( 0.2500000 -0.5000000 0.7059897), wk = 0.0625000 k( 25) = ( 0.2500000 -0.5000000 -0.9413196), wk = 0.0312500 k( 26) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0078125 k( 27) = ( -0.5000000 -0.5000000 0.2353299), wk = 0.0156250 k( 28) = ( -0.5000000 -0.5000000 0.4706598), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.7059897), wk = 0.0156250 k( 30) = ( -0.5000000 -0.5000000 -0.9413196), 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: 84075 G-vectors FFT dimensions: ( 72, 72, 36) Smooth grid: 38223 G-vectors FFT dimensions: ( 54, 54, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 274, 108) NL pseudopotentials 0.54 Mb ( 137, 260) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2336) G-vector shells 0.01 Mb ( 1144) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.81 Mb ( 274, 432) Each subspace H/S matrix 0.18 Mb ( 108, 108) Each matrix 0.86 Mb ( 260, 2, 108) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 89.99092, renormalised to 90.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 44.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 12.7 secs total energy = -733.56950326 Ry Harris-Foulkes estimate = -734.29144582 Ry estimated scf accuracy < 0.94773475 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 3.9 total cpu time spent up to now is 24.3 secs total energy = -733.73904227 Ry Harris-Foulkes estimate = -734.45154567 Ry estimated scf accuracy < 1.57239526 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 3.0 total cpu time spent up to now is 33.0 secs total energy = -734.03418480 Ry Harris-Foulkes estimate = -734.04528276 Ry estimated scf accuracy < 0.02117388 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-05, avg # of iterations = 4.7 total cpu time spent up to now is 44.6 secs total energy = -734.03645443 Ry Harris-Foulkes estimate = -734.05043152 Ry estimated scf accuracy < 0.04969863 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-05, avg # of iterations = 3.9 total cpu time spent up to now is 54.0 secs total energy = -734.04344802 Ry Harris-Foulkes estimate = -734.04369790 Ry estimated scf accuracy < 0.00099755 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 3.7 total cpu time spent up to now is 62.9 secs total energy = -734.04358738 Ry Harris-Foulkes estimate = -734.04360298 Ry estimated scf accuracy < 0.00004777 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-08, avg # of iterations = 4.1 total cpu time spent up to now is 72.2 secs total energy = -734.04360088 Ry Harris-Foulkes estimate = -734.04360111 Ry estimated scf accuracy < 0.00000175 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-09, avg # of iterations = 3.1 total cpu time spent up to now is 80.5 secs total energy = -734.04360124 Ry Harris-Foulkes estimate = -734.04360124 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-11, avg # of iterations = 4.9 total cpu time spent up to now is 92.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4761 PWs) bands (ev): -36.5842 -36.5842 -36.4493 -36.4493 -36.4303 -36.4303 -36.4303 -36.4303 -36.2675 -36.2675 -36.1772 -36.1772 -14.2427 -14.2427 -14.1337 -14.1337 -14.1085 -14.1085 -14.0753 -14.0753 -13.9012 -13.9012 -13.5874 -13.5874 -12.2703 -12.2703 -12.2603 -12.2603 -12.1570 -12.1570 -12.0600 -12.0600 -11.9723 -11.9723 -11.9309 -11.9309 -11.9118 -11.9118 -11.8083 -11.8083 -11.6529 -11.6529 -11.5974 -11.5974 -11.3347 -11.3347 -11.3140 -11.3140 7.7167 7.7167 9.4153 9.4153 11.7349 11.7349 11.7603 11.7603 12.9787 12.9787 13.4678 13.4678 14.5573 14.5573 14.5595 14.5595 14.7764 14.7764 14.8120 14.8120 14.9955 14.9955 15.1113 15.1113 15.6892 15.6892 15.6943 15.6943 15.8489 15.8489 16.4089 16.4089 16.9889 16.9889 17.0009 17.0009 17.0196 17.0196 17.1775 17.1775 18.1301 18.1301 18.6171 18.6171 18.6468 18.6468 18.6870 18.6870 19.9614 19.9614 20.0878 20.0878 20.3655 20.3655 20.5232 20.5232 20.8924 20.8924 20.9079 20.9083 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 0.0000 0.0000 k = 0.0000 0.0000 0.2353 ( 4789 PWs) bands (ev): -36.5707 -36.5707 -36.4463 -36.4463 -36.4272 -36.4272 -36.4271 -36.4271 -36.2645 -36.2645 -36.1852 -36.1852 -14.2258 -14.2258 -14.1315 -14.1315 -14.1189 -14.1189 -14.0981 -14.0981 -13.9248 -13.9248 -13.6209 -13.6209 -12.2934 -12.2934 -12.2503 -12.2503 -12.2142 -12.2142 -12.0965 -12.0965 -11.9876 -11.9876 -11.9308 -11.9308 -11.8926 -11.8926 -11.8081 -11.8081 -11.6070 -11.6070 -11.5811 -11.5811 -11.3729 -11.3729 -11.3696 -11.3696 7.9537 7.9537 9.3739 9.3739 11.8779 11.8779 11.9009 11.9009 13.0828 13.0828 13.5633 13.5633 14.6427 14.6427 14.6645 14.6645 14.8744 14.8744 14.9039 14.9039 14.9227 14.9227 15.0437 15.0437 15.5497 15.5497 15.5642 15.5642 15.9580 15.9580 16.0851 16.0851 16.1795 16.1795 16.5992 16.5992 16.6155 16.6155 17.4401 17.4401 18.4295 18.4295 19.1222 19.1222 19.1905 19.1905 19.3465 19.3465 19.4730 19.4730 19.5153 19.5153 20.2771 20.2771 20.7751 20.7751 20.7929 20.7929 20.8759 20.8759 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 0.0000 0.0000 k = 0.0000 0.0000 0.4707 ( 4782 PWs) bands (ev): -36.5355 -36.5355 -36.4389 -36.4389 -36.4191 -36.4191 -36.4191 -36.4191 -36.2568 -36.2568 -36.2058 -36.2058 -14.1769 -14.1769 -14.1543 -14.1543 -14.1499 -14.1499 -14.1257 -14.1257 -13.9848 -13.9848 -13.7128 -13.7128 -12.3379 -12.3379 -12.3310 -12.3310 -12.2174 -12.2174 -12.1275 -12.1275 -11.9835 -11.9835 -11.9521 -11.9521 -11.8843 -11.8843 -11.8230 -11.8230 -11.5863 -11.5863 -11.5378 -11.5378 -11.4641 -11.4641 -11.4622 -11.4622 8.5880 8.5880 9.2022 9.2022 12.1932 12.1932 12.2167 12.2167 13.3727 13.3727 13.5567 13.5567 14.3463 14.3463 14.5329 14.5329 14.5694 14.5694 14.5930 14.5930 15.0257 15.0257 15.2407 15.2407 15.6104 15.6104 15.6117 15.6117 15.7518 15.7518 16.1909 16.1909 16.2168 16.2168 16.5854 16.5854 16.7664 16.7664 16.9198 16.9198 18.3139 18.3139 18.4035 18.4035 19.1246 19.1246 19.2166 19.2166 19.5472 19.5472 20.2840 20.2840 20.3043 20.3043 20.6624 20.6624 20.7036 20.7036 20.7618 20.7619 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 0.0000 0.0000 k = 0.0000 0.0000 0.7060 ( 4782 PWs) bands (ev): -36.4946 -36.4946 -36.4313 -36.4313 -36.4109 -36.4109 -36.4109 -36.4109 -36.2491 -36.2491 -36.2326 -36.2326 -14.2128 -14.2128 -14.1825 -14.1825 -14.1265 -14.1265 -14.0995 -14.0995 -14.0479 -14.0479 -13.8387 -13.8387 -12.4384 -12.4384 -12.3393 -12.3393 -12.1632 -12.1632 -12.1180 -12.1180 -11.9687 -11.9687 -11.9619 -11.9619 -11.9128 -11.9128 -11.8330 -11.8330 -11.7364 -11.7364 -11.6165 -11.6165 -11.4556 -11.4556 -11.4364 -11.4364 8.9730 8.9730 9.3802 9.3802 12.4669 12.4669 12.5089 12.5089 12.8188 12.8188 13.7310 13.7310 13.9907 13.9907 14.1421 14.1421 14.1560 14.1560 14.3552 14.3552 14.9057 14.9057 15.5812 15.5812 15.9977 15.9977 16.0235 16.0235 16.0830 16.0830 16.1136 16.1136 16.4000 16.4000 16.9727 16.9727 17.1399 17.1399 17.7374 17.7374 17.8149 17.8149 18.1779 18.1779 18.4140 18.4140 18.5011 18.5011 19.0886 19.0886 19.1423 19.1423 20.4415 20.4415 21.2431 21.2431 21.2526 21.2526 21.2954 21.2955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.9413 ( 4734 PWs) bands (ev): -36.4743 -36.4743 -36.4277 -36.4277 -36.4073 -36.4073 -36.4073 -36.4073 -36.2468 -36.2468 -36.2452 -36.2452 -14.2375 -14.2375 -14.1971 -14.1971 -14.1281 -14.1281 -14.0779 -14.0779 -14.0193 -14.0193 -13.9379 -13.9379 -12.4748 -12.4748 -12.3338 -12.3338 -12.1279 -12.1279 -12.0900 -12.0900 -11.9637 -11.9637 -11.9528 -11.9528 -11.9435 -11.9435 -11.8298 -11.8298 -11.8290 -11.8290 -11.6837 -11.6837 -11.4380 -11.4380 -11.4171 -11.4171 8.8702 8.8702 9.8098 9.8098 12.5056 12.5056 12.5758 12.5758 12.6307 12.6307 13.5086 13.5086 13.6837 13.6837 13.9492 13.9492 13.9822 13.9822 14.7800 14.7800 14.8458 14.8458 15.6743 15.6743 15.9872 15.9872 16.0383 16.0383 16.2256 16.2256 16.2913 16.2913 16.7775 16.7775 17.5837 17.5837 17.5845 17.5845 17.6019 17.6019 17.6647 17.6647 18.1325 18.1325 18.2056 18.2056 18.2728 18.2728 18.2965 18.2965 18.8869 18.8869 20.9982 20.9982 21.4285 21.4287 21.4863 21.4865 21.5356 21.5389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4780 PWs) bands (ev): -36.5675 -36.5675 -36.4706 -36.4706 -36.4377 -36.4377 -36.4319 -36.4319 -36.2460 -36.2460 -36.1858 -36.1858 -14.2251 -14.2251 -14.1587 -14.1587 -14.1056 -14.1056 -14.0888 -14.0888 -13.8447 -13.8447 -13.6258 -13.6258 -12.2528 -12.2528 -12.2429 -12.2429 -12.1397 -12.1397 -12.1067 -12.1067 -12.0428 -12.0428 -11.9530 -11.9530 -11.8746 -11.8746 -11.7896 -11.7896 -11.6132 -11.6132 -11.5320 -11.5320 -11.3826 -11.3826 -11.3432 -11.3432 7.9578 7.9578 9.1918 9.1918 11.6289 11.6289 11.7658 11.7658 12.8622 12.8622 13.2198 13.2198 13.9661 13.9661 14.6210 14.6210 14.9103 14.9103 14.9791 14.9791 15.0529 15.0529 15.5844 15.5844 15.6999 15.6999 15.8145 15.8145 16.0434 16.0434 16.4679 16.4679 16.4901 16.4901 17.0815 17.0815 17.7735 17.7735 17.9663 17.9663 18.0327 18.0327 18.1175 18.1175 18.3804 18.3804 19.0919 19.0919 19.5044 19.5044 19.8136 19.8136 20.0125 20.0125 20.5068 20.5069 20.7585 20.7585 21.0412 21.0413 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 0.0743 0.0743 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2353 ( 4767 PWs) bands (ev): -36.5550 -36.5550 -36.4652 -36.4652 -36.4335 -36.4335 -36.4286 -36.4286 -36.2457 -36.2457 -36.1923 -36.1923 -14.2134 -14.2134 -14.1628 -14.1628 -14.1141 -14.1141 -14.1009 -14.1009 -13.8705 -13.8705 -13.6582 -13.6582 -12.2940 -12.2940 -12.2415 -12.2415 -12.1672 -12.1672 -12.1154 -12.1154 -12.0408 -12.0408 -11.9487 -11.9487 -11.8778 -11.8778 -11.7960 -11.7960 -11.6236 -11.6236 -11.5095 -11.5095 -11.4349 -11.4349 -11.3570 -11.3570 8.1759 8.1759 9.2276 9.2276 11.6380 11.6380 11.8627 11.8627 13.1011 13.1011 13.2401 13.2401 14.1566 14.1566 14.6758 14.6758 14.8866 14.8866 14.9739 14.9739 15.2975 15.2975 15.5488 15.5488 15.5820 15.5820 15.5976 15.5976 15.8845 15.8845 16.1706 16.1706 16.3346 16.3346 16.8488 16.8488 17.0885 17.0885 17.2953 17.2953 18.2092 18.2092 18.7848 18.7848 19.0230 19.0230 19.3565 19.3565 19.4634 19.4634 19.6959 19.6959 19.8610 19.8610 20.0196 20.0196 20.5046 20.5046 21.1707 21.1708 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 0.0000 0.0000 k = 0.0000 0.2500 0.4707 ( 4772 PWs) bands (ev): -36.5228 -36.5228 -36.4532 -36.4532 -36.4230 -36.4230 -36.4200 -36.4200 -36.2453 -36.2453 -36.2106 -36.2106 -14.1843 -14.1843 -14.1743 -14.1743 -14.1463 -14.1463 -14.1149 -14.1149 -13.9389 -13.9389 -13.7474 -13.7474 -12.3556 -12.3556 -12.2753 -12.2753 -12.2062 -12.2062 -12.1121 -12.1121 -12.0355 -12.0355 -11.9685 -11.9685 -11.8729 -11.8729 -11.8094 -11.8094 -11.6458 -11.6458 -11.5567 -11.5567 -11.4586 -11.4586 -11.4105 -11.4105 8.7474 8.7474 9.2181 9.2181 11.7695 11.7695 11.9445 11.9445 13.3756 13.3756 13.7121 13.7121 14.1992 14.1992 14.6044 14.6044 14.7134 14.7134 14.8319 14.8319 15.0375 15.0375 15.2919 15.2919 15.6437 15.6437 15.7493 15.7493 15.9251 15.9251 15.9931 15.9931 16.4766 16.4766 16.5774 16.5774 16.7544 16.7544 17.0185 17.0185 17.7334 17.7334 18.3291 18.3291 18.7629 18.7629 19.0461 19.0461 19.9096 19.9096 20.1210 20.1210 20.5286 20.5286 20.5695 20.5695 20.7317 20.7317 20.9254 20.9254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7060 ( 4772 PWs) bands (ev): -36.4860 -36.4860 -36.4415 -36.4415 -36.4110 -36.4110 -36.4108 -36.4108 -36.2455 -36.2455 -36.2343 -36.2343 -14.2065 -14.2065 -14.1833 -14.1833 -14.1286 -14.1286 -14.1080 -14.1080 -14.0184 -14.0184 -13.8685 -13.8685 -12.4108 -12.4108 -12.3049 -12.3049 -12.1943 -12.1943 -12.1037 -12.1037 -12.0253 -12.0253 -11.9807 -11.9807 -11.8995 -11.8995 -11.8177 -11.8177 -11.7406 -11.7406 -11.5596 -11.5596 -11.5135 -11.5135 -11.4256 -11.4256 9.0992 9.0992 9.4139 9.4139 11.9429 11.9429 12.0720 12.0720 13.2374 13.2374 13.9123 13.9123 13.9358 13.9358 14.2150 14.2150 14.5497 14.5497 14.5855 14.5855 15.1347 15.1347 15.3215 15.3215 15.7125 15.7125 15.8149 15.8149 16.0112 16.0112 16.1120 16.1120 16.4525 16.4525 16.8484 16.8484 16.9756 16.9756 17.2387 17.2387 17.5280 17.5280 17.9851 17.9851 18.8129 18.8129 18.8633 18.8633 19.9428 19.9428 20.0933 20.0933 20.6375 20.6375 21.0052 21.0052 21.2935 21.2935 21.3394 21.3394 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 0.0198 0.0198 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.9413 ( 4782 PWs) bands (ev): -36.4690 -36.4690 -36.4369 -36.4369 -36.4067 -36.4067 -36.4054 -36.4054 -36.2467 -36.2467 -36.2460 -36.2460 -14.2224 -14.2224 -14.1898 -14.1898 -14.1305 -14.1305 -14.0587 -14.0587 -14.0461 -14.0461 -13.9578 -13.9578 -12.4357 -12.4357 -12.3056 -12.3056 -12.1743 -12.1743 -12.0900 -12.0900 -12.0315 -12.0315 -11.9846 -11.9846 -11.9231 -11.9231 -11.8475 -11.8475 -11.7375 -11.7375 -11.6243 -11.6243 -11.4794 -11.4794 -11.4453 -11.4453 9.0289 9.0289 9.7292 9.7292 12.1352 12.1352 12.2485 12.2485 12.6535 12.6535 13.7452 13.7452 14.0675 14.0675 14.1632 14.1632 14.2962 14.2962 14.7445 14.7445 15.0266 15.0266 15.4520 15.4520 15.7093 15.7093 15.9339 15.9339 15.9807 15.9807 16.1073 16.1073 16.5700 16.5700 16.9089 16.9089 17.0150 17.0150 17.2778 17.2778 17.3720 17.3720 18.6231 18.6231 19.0315 19.0315 19.1485 19.1485 19.3156 19.3156 19.6073 19.6073 21.0571 21.0571 21.3434 21.3434 21.5085 21.5086 21.6376 21.6381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4754 PWs) bands (ev): -36.5234 -36.5234 -36.5234 -36.5234 -36.4356 -36.4356 -36.4356 -36.4356 -36.2104 -36.2104 -36.2104 -36.2104 -14.1875 -14.1875 -14.1875 -14.1875 -14.1100 -14.1100 -14.1100 -14.1100 -13.7267 -13.7267 -13.7267 -13.7267 -12.2042 -12.2042 -12.2042 -12.2042 -12.1758 -12.1758 -12.1758 -12.1758 -12.0207 -12.0207 -12.0207 -12.0207 -11.8162 -11.8162 -11.8162 -11.8162 -11.4980 -11.4980 -11.4980 -11.4980 -11.4231 -11.4231 -11.4231 -11.4231 8.5691 8.5691 8.5691 8.5691 11.7516 11.7516 11.7516 11.7516 12.6390 12.6390 12.6390 12.6390 14.4154 14.4154 14.4154 14.4154 15.1547 15.1547 15.1547 15.1547 15.2298 15.2298 15.2298 15.2298 15.5518 15.5518 15.5518 15.5518 16.7841 16.7841 16.7841 16.7841 16.9421 16.9421 16.9421 16.9421 17.3547 17.3547 17.3547 17.3547 18.5956 18.5956 18.5956 18.5956 19.1620 19.1620 19.1620 19.1620 19.4220 19.4220 19.4220 19.4220 19.7379 19.7379 19.7379 19.7379 20.4162 20.4162 20.4162 20.4162 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 0.0000 0.0000 k = 0.0000-0.5000 0.2353 ( 4764 PWs) bands (ev): -36.5140 -36.5140 -36.5140 -36.5140 -36.4319 -36.4319 -36.4319 -36.4319 -36.2142 -36.2142 -36.2142 -36.2142 -14.1894 -14.1894 -14.1864 -14.1864 -14.1185 -14.1185 -14.1131 -14.1131 -13.7627 -13.7627 -13.7497 -13.7497 -12.2771 -12.2771 -12.2453 -12.2453 -12.1457 -12.1457 -12.1122 -12.1122 -12.0323 -12.0323 -12.0296 -12.0296 -11.8308 -11.8308 -11.8241 -11.8241 -11.5667 -11.5667 -11.5429 -11.5429 -11.4169 -11.4169 -11.3857 -11.3857 8.7247 8.7247 8.7256 8.7256 11.6804 11.6804 11.6821 11.6821 12.8826 12.8826 12.8859 12.8859 14.5370 14.5370 14.5454 14.5454 15.0741 15.0741 15.0947 15.0947 15.3448 15.3448 15.3476 15.3476 15.5076 15.5076 15.5107 15.5107 16.3997 16.3997 16.4029 16.4029 16.7117 16.7117 16.7135 16.7135 17.1426 17.1426 17.1435 17.1435 18.4557 18.4557 18.4919 18.4919 19.1696 19.1696 19.2128 19.2128 19.3842 19.3842 19.3926 19.3926 19.8449 19.8449 19.8546 19.8546 20.8766 20.8766 20.8820 20.8820 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 0.0000 0.0000 k = 0.0000-0.5000 0.4707 ( 4784 PWs) bands (ev): -36.4901 -36.4901 -36.4901 -36.4901 -36.4224 -36.4224 -36.4224 -36.4224 -36.2252 -36.2252 -36.2252 -36.2252 -14.1936 -14.1936 -14.1816 -14.1816 -14.1363 -14.1363 -14.1218 -14.1218 -13.8469 -13.8469 -13.8278 -13.8278 -12.3362 -12.3362 -12.2895 -12.2895 -12.1223 -12.1223 -12.1154 -12.1154 -12.0664 -12.0664 -12.0189 -12.0189 -11.8480 -11.8480 -11.8284 -11.8284 -11.6672 -11.6672 -11.5941 -11.5941 -11.4243 -11.4243 -11.3965 -11.3965 9.0771 9.0771 9.0772 9.0772 11.5548 11.5548 11.5553 11.5553 13.5173 13.5173 13.5438 13.5438 14.4745 14.4745 14.4895 14.4895 14.8616 14.8616 14.8943 14.8943 15.2639 15.2639 15.2827 15.2827 15.6826 15.6826 15.6990 15.6990 15.8948 15.8948 15.9109 15.9109 16.7294 16.7294 16.7336 16.7336 16.9444 16.9444 16.9445 16.9445 17.5070 17.5070 17.5160 17.5160 19.2754 19.2754 19.2880 19.2880 19.8135 19.8135 19.8424 19.8424 20.5270 20.5270 20.5360 20.5360 20.8499 20.8499 20.8530 20.8530 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 k = 0.0000-0.5000 0.7060 ( 4774 PWs) bands (ev): -36.4647 -36.4647 -36.4647 -36.4647 -36.4110 -36.4110 -36.4110 -36.4110 -36.2390 -36.2390 -36.2390 -36.2390 -14.1980 -14.1980 -14.1832 -14.1832 -14.1337 -14.1337 -14.1185 -14.1185 -13.9499 -13.9499 -13.9354 -13.9354 -12.3517 -12.3517 -12.3212 -12.3212 -12.1442 -12.1442 -12.1389 -12.1389 -12.0783 -12.0783 -12.0129 -12.0129 -11.8661 -11.8661 -11.8552 -11.8552 -11.6614 -11.6614 -11.6106 -11.6106 -11.4736 -11.4736 -11.4584 -11.4584 9.3444 9.3444 9.3460 9.3460 11.6781 11.6781 11.6790 11.6790 13.6544 13.6544 13.6547 13.6547 14.1771 14.1771 14.2282 14.2282 14.9093 14.9093 14.9244 14.9244 15.1932 15.1932 15.1949 15.1949 15.4563 15.4563 15.5373 15.5373 16.0276 16.0276 16.0472 16.0472 16.6069 16.6069 16.6090 16.6090 16.7956 16.7956 16.8023 16.8023 17.5559 17.5559 17.5645 17.5645 19.8228 19.8228 19.8509 19.8509 20.2287 20.2287 20.2591 20.2591 20.8122 20.8122 20.8149 20.8149 21.2883 21.2883 21.3248 21.3248 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 k = 0.0000-0.5000-0.9413 ( 4828 PWs) bands (ev): -36.4543 -36.4543 -36.4543 -36.4543 -36.4054 -36.4054 -36.4054 -36.4054 -36.2466 -36.2466 -36.2466 -36.2466 -14.1964 -14.1964 -14.1964 -14.1964 -14.1014 -14.1014 -14.1014 -14.1014 -14.0085 -14.0085 -14.0085 -14.0085 -12.3409 -12.3409 -12.3409 -12.3409 -12.1560 -12.1560 -12.1560 -12.1560 -12.0447 -12.0447 -12.0447 -12.0447 -11.8783 -11.8783 -11.8783 -11.8783 -11.5957 -11.5957 -11.5957 -11.5957 -11.5212 -11.5212 -11.5212 -11.5212 9.4125 9.4125 9.4125 9.4125 11.9357 11.9357 11.9357 11.9357 13.1343 13.1343 13.1343 13.1343 14.5212 14.5212 14.5212 14.5212 14.9379 14.9379 14.9379 14.9379 14.9913 14.9913 14.9913 14.9913 15.7326 15.7326 15.7326 15.7326 15.8022 15.8022 15.8022 15.8022 16.3738 16.3738 16.3738 16.3738 16.8014 16.8014 16.8014 16.8014 18.0576 18.0576 18.0576 18.0576 20.2423 20.2423 20.2423 20.2423 20.3884 20.3884 20.3884 20.3884 21.1259 21.1259 21.1259 21.1259 21.2708 21.2708 21.2708 21.2708 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 0.0001 0.0001 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 4772 PWs) bands (ev): -36.5525 -36.5525 -36.4654 -36.4654 -36.4639 -36.4639 -36.4351 -36.4351 -36.2316 -36.2316 -36.1908 -36.1908 -14.2334 -14.2334 -14.1844 -14.1844 -14.1076 -14.1076 -14.0280 -14.0280 -13.8329 -13.8329 -13.6624 -13.6624 -12.2725 -12.2725 -12.2063 -12.2063 -12.1709 -12.1709 -12.1040 -12.1040 -12.0289 -12.0289 -11.9335 -11.9335 -11.8746 -11.8746 -11.7909 -11.7909 -11.6553 -11.6553 -11.4707 -11.4707 -11.4459 -11.4459 -11.3220 -11.3220 8.1778 8.1778 9.1165 9.1165 11.2659 11.2659 11.7057 11.7057 12.6183 12.6183 13.3448 13.3448 13.8999 13.8999 14.4337 14.4337 14.8821 14.8821 15.0266 15.0266 15.6718 15.6718 15.7211 15.7211 15.8477 15.8477 16.0313 16.0313 16.0510 16.0510 16.2606 16.2606 16.6707 16.6707 17.2644 17.2644 17.4079 17.4079 17.9487 17.9487 18.1820 18.1820 18.2635 18.2635 18.7170 18.7170 18.9523 18.9523 19.3827 19.3827 19.4011 19.4011 19.8570 19.8570 20.1622 20.1622 20.2336 20.2336 20.9617 20.9617 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 0.2259 0.2259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2353 ( 4774 PWs) bands (ev): -36.5409 -36.5409 -36.4605 -36.4605 -36.4577 -36.4577 -36.4316 -36.4316 -36.2330 -36.2330 -36.1968 -36.1968 -14.2230 -14.2230 -14.1864 -14.1864 -14.1141 -14.1141 -14.0462 -14.0462 -13.8572 -13.8572 -13.6933 -13.6933 -12.2964 -12.2964 -12.2465 -12.2465 -12.1367 -12.1367 -12.1244 -12.1244 -12.0421 -12.0421 -11.9313 -11.9313 -11.8932 -11.8932 -11.8002 -11.8002 -11.6386 -11.6386 -11.5142 -11.5142 -11.4332 -11.4332 -11.3519 -11.3519 8.3778 8.3778 9.1795 9.1795 11.3896 11.3896 11.6687 11.6687 12.8735 12.8735 13.5075 13.5075 13.8370 13.8370 14.5367 14.5367 14.9008 14.9008 15.1582 15.1582 15.5211 15.5211 15.5955 15.5955 15.7595 15.7595 15.8776 15.8776 15.9420 15.9420 16.3014 16.3014 16.3258 16.3258 17.0932 17.0932 17.1394 17.1394 17.4112 17.4112 17.9330 17.9330 18.5459 18.5459 18.8690 18.8690 19.0165 19.0165 19.1694 19.1694 19.7429 19.7429 19.9663 19.9663 20.4483 20.4483 20.5073 20.5073 21.2595 21.2599 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 0.4811 0.4811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4707 ( 4784 PWs) bands (ev): -36.5112 -36.5112 -36.4527 -36.4527 -36.4385 -36.4385 -36.4224 -36.4224 -36.2372 -36.2372 -36.2135 -36.2135 -14.1963 -14.1963 -14.1906 -14.1906 -14.1313 -14.1313 -14.0883 -14.0883 -13.9232 -13.9232 -13.7786 -13.7786 -12.3453 -12.3453 -12.2702 -12.2702 -12.1863 -12.1863 -12.0998 -12.0998 -12.0552 -12.0552 -11.9764 -11.9764 -11.8879 -11.8879 -11.8214 -11.8214 -11.6425 -11.6425 -11.5574 -11.5574 -11.4576 -11.4576 -11.4070 -11.4070 8.8905 8.8905 9.2510 9.2510 11.6373 11.6373 11.6504 11.6504 13.2380 13.2380 13.8145 13.8145 13.9040 13.9040 14.5805 14.5805 14.7449 14.7449 15.0219 15.0219 15.2958 15.2958 15.5847 15.5847 15.6061 15.6061 15.7768 15.7768 15.9145 15.9145 16.1777 16.1777 16.4662 16.4662 16.5741 16.5741 16.7814 16.7814 17.0320 17.0320 17.5411 17.5411 17.8356 17.8356 18.8124 18.8124 19.3986 19.3986 19.7137 19.7137 20.2866 20.2866 20.5916 20.5916 20.6490 20.6490 20.9552 20.9552 21.1396 21.1396 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 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 0.7060 ( 4791 PWs) bands (ev): -36.4785 -36.4785 -36.4447 -36.4447 -36.4174 -36.4174 -36.4110 -36.4110 -36.2430 -36.2430 -36.2353 -36.2353 -14.1976 -14.1976 -14.1823 -14.1823 -14.1256 -14.1256 -14.1161 -14.1161 -14.0032 -14.0032 -13.8928 -13.8928 -12.3813 -12.3813 -12.2767 -12.2767 -12.1999 -12.1999 -12.1057 -12.1057 -12.0411 -12.0411 -12.0082 -12.0082 -11.9236 -11.9236 -11.8433 -11.8433 -11.6906 -11.6906 -11.5384 -11.5384 -11.5245 -11.5245 -11.4404 -11.4404 9.2126 9.2126 9.4550 9.4550 11.7560 11.7560 11.8167 11.8167 13.2283 13.2283 13.5175 13.5175 14.1864 14.1864 14.5695 14.5695 14.6204 14.6204 14.9201 14.9201 15.1815 15.1815 15.3219 15.3219 15.5635 15.5635 15.9015 15.9015 15.9805 15.9805 16.0501 16.0501 16.4089 16.4089 16.7630 16.7630 16.8896 16.8896 16.9231 16.9231 17.1484 17.1484 17.8825 17.8825 19.2585 19.2585 19.3592 19.3592 20.2831 20.2831 20.4733 20.4733 20.5157 20.5157 21.0235 21.0235 21.3442 21.3443 21.5776 21.5789 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 0.9742 0.9742 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.9413 ( 4776 PWs) bands (ev): -36.4640 -36.4640 -36.4410 -36.4410 -36.4079 -36.4079 -36.4049 -36.4049 -36.2466 -36.2466 -36.2459 -36.2459 -14.2091 -14.2091 -14.1778 -14.1778 -14.1378 -14.1378 -14.0691 -14.0691 -14.0444 -14.0444 -13.9721 -13.9721 -12.3967 -12.3967 -12.2753 -12.2753 -12.1836 -12.1836 -12.1034 -12.1034 -12.0407 -12.0407 -12.0130 -12.0130 -11.9632 -11.9632 -11.8654 -11.8654 -11.6840 -11.6840 -11.5827 -11.5827 -11.5065 -11.5065 -11.4606 -11.4606 9.1712 9.1712 9.7011 9.7011 11.8645 11.8645 11.9689 11.9689 12.7665 12.7665 13.6203 13.6203 14.2220 14.2220 14.4613 14.4613 14.6581 14.6581 14.7113 14.7113 15.2387 15.2387 15.4069 15.4069 15.7106 15.7106 15.7840 15.7840 15.8269 15.8269 16.0510 16.0510 16.4952 16.4952 16.7143 16.7143 16.7795 16.7795 16.8699 16.8699 17.3086 17.3086 18.3618 18.3618 19.6078 19.6078 19.6197 19.6197 19.9705 19.9705 20.1277 20.1277 21.0466 21.0466 21.2208 21.2208 21.6066 21.6066 21.7016 21.7016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 4770 PWs) bands (ev): -36.5126 -36.5126 -36.5126 -36.5126 -36.4498 -36.4498 -36.4498 -36.4498 -36.2071 -36.2071 -36.2071 -36.2071 -14.2249 -14.2249 -14.2249 -14.2249 -14.0457 -14.0457 -14.0457 -14.0457 -13.7539 -13.7539 -13.7539 -13.7539 -12.2529 -12.2529 -12.2529 -12.2529 -12.1226 -12.1226 -12.1226 -12.1226 -11.9910 -11.9910 -11.9910 -11.9910 -11.8177 -11.8177 -11.8177 -11.8177 -11.5986 -11.5986 -11.5986 -11.5986 -11.3563 -11.3563 -11.3563 -11.3563 8.7055 8.7055 8.7055 8.7055 11.2870 11.2870 11.2870 11.2870 12.7635 12.7635 12.7635 12.7635 14.4777 14.4777 14.4777 14.4777 15.0231 15.0231 15.0231 15.0231 15.3462 15.3462 15.3462 15.3462 16.1170 16.1170 16.1170 16.1170 16.7122 16.7122 16.7122 16.7122 16.8528 16.8528 16.8528 16.8528 17.5991 17.5991 17.5991 17.5991 18.1102 18.1102 18.1102 18.1102 19.0515 19.0515 19.0515 19.0515 19.3395 19.3395 19.3395 19.3395 19.8424 19.8424 19.8424 19.8424 20.6559 20.6559 20.6559 20.6559 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 0.0000 0.0000 k = 0.2500-0.5000 0.2353 ( 4762 PWs) bands (ev): -36.5035 -36.5035 -36.5035 -36.5035 -36.4454 -36.4454 -36.4454 -36.4454 -36.2111 -36.2111 -36.2111 -36.2111 -14.2197 -14.2197 -14.2184 -14.2184 -14.0613 -14.0613 -14.0596 -14.0596 -13.7866 -13.7866 -13.7752 -13.7752 -12.2880 -12.2880 -12.2633 -12.2633 -12.1291 -12.1291 -12.1142 -12.1142 -11.9924 -11.9924 -11.9913 -11.9913 -11.8536 -11.8536 -11.8340 -11.8340 -11.6098 -11.6098 -11.5795 -11.5795 -11.3865 -11.3865 -11.3688 -11.3688 8.8479 8.8479 8.8486 8.8486 11.3401 11.3401 11.3414 11.3414 12.9531 12.9531 12.9549 12.9549 14.4484 14.4484 14.4539 14.4539 14.9589 14.9589 14.9715 14.9715 15.4671 15.4671 15.4687 15.4687 15.9335 15.9335 15.9362 15.9362 16.4126 16.4126 16.4150 16.4150 16.7462 16.7462 16.7462 16.7462 17.3722 17.3722 17.3757 17.3757 18.0451 18.0451 18.0677 18.0677 18.7029 18.7029 18.7190 18.7190 19.6426 19.6426 19.6640 19.6640 20.2936 20.2936 20.3145 20.3145 20.8207 20.8208 20.8359 20.8360 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4707 ( 4772 PWs) bands (ev): -36.4813 -36.4813 -36.4813 -36.4813 -36.4334 -36.4334 -36.4334 -36.4334 -36.2228 -36.2228 -36.2228 -36.2228 -14.2031 -14.2031 -14.2024 -14.2024 -14.0974 -14.0974 -14.0968 -14.0968 -13.8636 -13.8636 -13.8469 -13.8469 -12.3228 -12.3228 -12.2848 -12.2848 -12.1370 -12.1370 -12.1289 -12.1289 -12.0292 -12.0292 -12.0079 -12.0079 -11.8771 -11.8771 -11.8679 -11.8679 -11.6185 -11.6185 -11.5795 -11.5795 -11.4382 -11.4382 -11.4148 -11.4148 9.1682 9.1682 9.1685 9.1685 11.4211 11.4211 11.4222 11.4222 13.3935 13.3935 13.4171 13.4171 14.1892 14.1892 14.2127 14.2127 15.0967 15.0967 15.1202 15.1202 15.4222 15.4222 15.4235 15.4235 15.8264 15.8264 15.8435 15.8435 16.0134 16.0134 16.0263 16.0263 16.6411 16.6411 16.6468 16.6468 16.9129 16.9129 16.9217 16.9217 17.3996 17.3996 17.4138 17.4138 19.2663 19.2663 19.2729 19.2729 20.0109 20.0109 20.0116 20.0116 20.6631 20.6631 20.6958 20.6958 20.9968 20.9968 21.0129 21.0129 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 k = 0.2500-0.5000 0.7060 ( 4798 PWs) bands (ev): -36.4603 -36.4603 -36.4603 -36.4603 -36.4166 -36.4166 -36.4166 -36.4166 -36.2383 -36.2383 -36.2383 -36.2383 -14.1867 -14.1867 -14.1797 -14.1797 -14.1288 -14.1288 -14.1240 -14.1240 -13.9577 -13.9577 -13.9448 -13.9448 -12.3210 -12.3210 -12.2959 -12.2959 -12.1441 -12.1441 -12.1395 -12.1395 -12.0758 -12.0758 -12.0404 -12.0404 -11.9101 -11.9101 -11.8887 -11.8887 -11.6057 -11.6057 -11.5931 -11.5931 -11.4891 -11.4891 -11.4677 -11.4677 9.4201 9.4201 9.4215 9.4215 11.5581 11.5581 11.5594 11.5594 13.3644 13.3644 13.3818 13.3818 14.3478 14.3478 14.3567 14.3567 14.9745 14.9745 15.0160 15.0160 15.3275 15.3275 15.3667 15.3667 15.6700 15.6700 15.6901 15.6901 16.0871 16.0871 16.1006 16.1006 16.4457 16.4457 16.4562 16.4562 16.6632 16.6632 16.6656 16.6656 17.3488 17.3488 17.3536 17.3536 20.0008 20.0008 20.0373 20.0373 20.4194 20.4194 20.4465 20.4465 20.8903 20.8903 20.9118 20.9118 21.4255 21.4255 21.4601 21.4601 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 k = 0.2500-0.5000-0.9413 ( 4792 PWs) bands (ev): -36.4525 -36.4525 -36.4525 -36.4525 -36.4067 -36.4067 -36.4067 -36.4067 -36.2464 -36.2464 -36.2464 -36.2464 -14.1827 -14.1827 -14.1827 -14.1827 -14.1160 -14.1160 -14.1160 -14.1160 -14.0091 -14.0091 -14.0091 -14.0091 -12.3048 -12.3048 -12.3048 -12.3048 -12.1441 -12.1441 -12.1441 -12.1441 -12.0697 -12.0697 -12.0697 -12.0697 -11.9215 -11.9215 -11.9215 -11.9215 -11.5886 -11.5886 -11.5886 -11.5886 -11.5070 -11.5070 -11.5070 -11.5070 9.4931 9.4931 9.4931 9.4931 11.6892 11.6892 11.6892 11.6892 13.1501 13.1501 13.1501 13.1501 14.5270 14.5270 14.5270 14.5270 14.9616 14.9616 14.9616 14.9616 15.3047 15.3047 15.3047 15.3047 15.7981 15.7981 15.7981 15.7981 15.8787 15.8787 15.8787 15.8787 16.3547 16.3547 16.3547 16.3547 16.5190 16.5190 16.5190 16.5190 17.6989 17.6989 17.6989 17.6989 20.3601 20.3601 20.3601 20.3601 20.7539 20.7539 20.7539 20.7539 21.0938 21.0938 21.0938 21.0938 21.4565 21.4565 21.4565 21.4565 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 k =-0.5000-0.5000 0.0000 ( 4772 PWs) bands (ev): -36.4918 -36.4918 -36.4918 -36.4918 -36.4739 -36.4739 -36.4739 -36.4739 -36.2040 -36.2040 -36.2040 -36.2040 -14.2458 -14.2458 -14.2458 -14.2458 -13.9883 -13.9883 -13.9883 -13.9883 -13.7905 -13.7905 -13.7905 -13.7905 -12.2761 -12.2761 -12.2761 -12.2761 -12.0930 -12.0930 -12.0930 -12.0930 -11.9645 -11.9645 -11.9645 -11.9645 -11.7951 -11.7951 -11.7951 -11.7951 -11.6889 -11.6889 -11.6889 -11.6889 -11.3224 -11.3224 -11.3224 -11.3224 8.8734 8.8734 8.8734 8.8734 10.8929 10.8929 10.8929 10.8929 12.7779 12.7779 12.7779 12.7779 14.5983 14.5983 14.5983 14.5983 14.9971 14.9971 14.9971 14.9971 15.4608 15.4608 15.4608 15.4608 16.3990 16.3990 16.3990 16.3990 16.8445 16.8445 16.8445 16.8445 17.1851 17.1851 17.1851 17.1851 17.2555 17.2555 17.2555 17.2555 17.6980 17.6980 17.6980 17.6980 19.0878 19.0878 19.0878 19.0878 19.4559 19.4559 19.4559 19.4559 20.1303 20.1304 20.1304 20.1304 20.2625 20.2625 20.2625 20.2625 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 k =-0.5000-0.5000 0.2353 ( 4772 PWs) bands (ev): -36.4815 -36.4815 -36.4815 -36.4815 -36.4705 -36.4705 -36.4705 -36.4705 -36.2083 -36.2083 -36.2083 -36.2083 -14.2368 -14.2368 -14.2368 -14.2368 -14.0111 -14.0111 -14.0111 -14.0111 -13.8130 -13.8130 -13.8130 -13.8130 -12.2884 -12.2884 -12.2884 -12.2884 -12.1099 -12.1099 -12.1099 -12.1099 -11.9518 -11.9518 -11.9518 -11.9518 -11.8657 -11.8657 -11.8657 -11.8657 -11.6297 -11.6297 -11.6297 -11.6297 -11.3603 -11.3603 -11.3603 -11.3603 8.9970 8.9970 8.9970 8.9970 11.0146 11.0146 11.0146 11.0146 12.9908 12.9908 12.9908 12.9908 14.4191 14.4191 14.4191 14.4191 14.8847 14.8847 14.8847 14.8847 15.5702 15.5702 15.5702 15.5702 16.4257 16.4257 16.4257 16.4257 16.4968 16.4968 16.4968 16.4968 16.6795 16.6795 16.6795 16.6795 17.4214 17.4214 17.4214 17.4214 17.5243 17.5243 17.5243 17.5243 19.2129 19.2129 19.2129 19.2129 19.5147 19.5147 19.5147 19.5147 20.0527 20.0527 20.0527 20.0527 20.8780 20.8780 20.8780 20.8784 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 k =-0.5000-0.5000 0.4707 ( 4784 PWs) bands (ev): -36.4623 -36.4623 -36.4623 -36.4623 -36.4547 -36.4547 -36.4547 -36.4547 -36.2207 -36.2207 -36.2207 -36.2207 -14.2117 -14.2117 -14.2117 -14.2117 -14.0681 -14.0681 -14.0681 -14.0681 -13.8765 -13.8765 -13.8765 -13.8765 -12.2948 -12.2948 -12.2948 -12.2948 -12.1425 -12.1425 -12.1425 -12.1425 -11.9899 -11.9899 -11.9899 -11.9899 -11.9116 -11.9116 -11.9116 -11.9116 -11.5658 -11.5658 -11.5658 -11.5658 -11.4485 -11.4485 -11.4485 -11.4485 9.2742 9.2742 9.2742 9.2742 11.2496 11.2496 11.2496 11.2496 13.5920 13.5920 13.5920 13.5920 13.7058 13.7058 13.7058 13.7058 15.3423 15.3423 15.3423 15.3423 15.5579 15.5579 15.5579 15.5579 15.9479 15.9479 15.9479 15.9479 16.1083 16.1083 16.1083 16.1083 16.6568 16.6568 16.6568 16.6568 16.7670 16.7670 16.7670 16.7670 17.2460 17.2460 17.2460 17.2460 19.5664 19.5664 19.5664 19.5664 20.3024 20.3024 20.3024 20.3024 20.5367 20.5367 20.5367 20.5367 21.0301 21.0301 21.0301 21.0301 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 k =-0.5000-0.5000 0.7060 ( 4788 PWs) bands (ev): -36.4542 -36.4542 -36.4542 -36.4542 -36.4234 -36.4234 -36.4234 -36.4234 -36.2374 -36.2374 -36.2374 -36.2374 -14.1743 -14.1743 -14.1743 -14.1743 -14.1275 -14.1275 -14.1275 -14.1275 -13.9605 -13.9605 -13.9605 -13.9605 -12.2681 -12.2681 -12.2681 -12.2681 -12.1624 -12.1624 -12.1624 -12.1624 -12.0576 -12.0576 -12.0576 -12.0576 -11.9368 -11.9368 -11.9368 -11.9368 -11.5617 -11.5617 -11.5617 -11.5617 -11.4980 -11.4980 -11.4980 -11.4980 9.5080 9.5080 9.5080 9.5080 11.4054 11.4054 11.4054 11.4054 13.2915 13.2915 13.2915 13.2915 14.2905 14.2905 14.2905 14.2905 15.0504 15.0504 15.0504 15.0504 15.5188 15.5188 15.5188 15.5188 15.9454 15.9454 15.9454 15.9454 16.0954 16.0954 16.0954 16.0954 16.5046 16.5046 16.5046 16.5046 16.6889 16.6889 16.6889 16.6889 16.7528 16.7528 16.7528 16.7528 20.4385 20.4385 20.4385 20.4385 20.5217 20.5217 20.5217 20.5217 21.2842 21.2842 21.2842 21.2842 21.3355 21.3355 21.3356 21.3356 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 k =-0.5000-0.5000-0.9413 ( 4792 PWs) bands (ev): -36.4508 -36.4508 -36.4508 -36.4508 -36.4083 -36.4083 -36.4083 -36.4083 -36.2464 -36.2464 -36.2464 -36.2464 -14.1532 -14.1532 -14.1532 -14.1532 -14.1460 -14.1460 -14.1460 -14.1460 -14.0100 -14.0100 -14.0100 -14.0100 -12.2458 -12.2458 -12.2458 -12.2458 -12.1642 -12.1642 -12.1642 -12.1642 -12.0765 -12.0765 -12.0765 -12.0765 -11.9704 -11.9704 -11.9704 -11.9704 -11.5857 -11.5857 -11.5857 -11.5857 -11.4921 -11.4921 -11.4921 -11.4921 9.5874 9.5874 9.5874 9.5874 11.4484 11.4484 11.4484 11.4484 13.1762 13.1762 13.1762 13.1762 14.6107 14.6107 14.6107 14.6107 14.8391 14.8391 14.8391 14.8391 15.5636 15.5636 15.5636 15.5636 15.9803 15.9803 15.9803 15.9803 16.0759 16.0759 16.0759 16.0759 16.2764 16.2764 16.2764 16.2764 16.4402 16.4402 16.4402 16.4402 17.0532 17.0532 17.0532 17.0532 20.4531 20.4531 20.4531 20.4531 21.0308 21.0308 21.0308 21.0308 21.5581 21.5581 21.5581 21.5581 21.5934 21.5934 21.5934 21.5935 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 the Fermi energy is 17.9320 ev ! total energy = -734.04360125 Ry Harris-Foulkes estimate = -734.04360125 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -79.63709997 Ry hartree contribution = 92.08631162 Ry xc contribution = -123.58191857 Ry ewald contribution = -622.91072908 Ry smearing contrib. (-TS) = -0.00016526 Ry convergence has been achieved in 9 iterations Writing output data file Nb3B2.save init_run : 4.16s CPU 4.29s WALL ( 1 calls) electrons : 85.54s CPU 86.71s WALL ( 1 calls) Called by init_run: wfcinit : 3.88s CPU 3.94s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 75.14s CPU 76.12s WALL ( 9 calls) sum_band : 9.55s CPU 9.69s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.82s CPU 0.86s WALL ( 10 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.19s WALL ( 570 calls) cegterg : 72.66s CPU 73.50s WALL ( 270 calls) Called by sum_band: sum_band:bec : 2.09s CPU 2.07s WALL ( 270 calls) addusdens : 0.33s CPU 0.34s WALL ( 9 calls) Called by *egterg: h_psi : 39.10s CPU 39.64s WALL ( 1299 calls) s_psi : 4.45s CPU 4.43s WALL ( 1299 calls) g_psi : 0.06s CPU 0.08s WALL ( 999 calls) cdiaghg : 24.21s CPU 24.53s WALL ( 1269 calls) cegterg:over : 3.14s CPU 3.06s WALL ( 999 calls) cegterg:upda : 2.32s CPU 2.36s WALL ( 999 calls) cegterg:last : 0.82s CPU 0.82s WALL ( 270 calls) cdiaghg:chol : 1.38s CPU 1.48s WALL ( 1269 calls) cdiaghg:inve : 1.04s CPU 1.07s WALL ( 1269 calls) cdiaghg:para : 2.08s CPU 1.99s WALL ( 2538 calls) Called by h_psi: h_psi:vloc : 29.71s CPU 30.20s WALL ( 1299 calls) h_psi:vnl : 9.20s CPU 9.26s WALL ( 1299 calls) add_vuspsi : 4.96s CPU 4.95s WALL ( 1299 calls) General routines calbec : 5.71s CPU 5.83s WALL ( 1569 calls) fft : 0.08s CPU 0.08s WALL ( 294 calls) ffts : 0.02s CPU 0.01s WALL ( 76 calls) fftw : 32.79s CPU 33.41s WALL ( 391692 calls) interpolate : 0.03s CPU 0.03s WALL ( 76 calls) Parallel routines fft_scatter : 12.51s CPU 12.78s WALL ( 392062 calls) PWSCF : 1m33.82s CPU 1m36.52s WALL This run was terminated on: 13:43:46 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=