Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:53 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 10 7 2 135 77 15 Max 11 8 3 139 85 20 Sum 379 265 91 4909 2891 609 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 4.8305 a.u. unit-cell volume = 79.7006 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 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)= 4.830501 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 189 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0005787 k( 2) = ( 0.0000000 0.0000000 0.1020621), wk = 0.0011574 k( 3) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0011574 k( 4) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0011574 k( 5) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0011574 k( 6) = ( 0.0000000 0.0000000 0.5103104), wk = 0.0011574 k( 7) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0005787 k( 8) = ( 0.0000000 0.0962250 -0.0340207), wk = 0.0034722 k( 9) = ( 0.0000000 0.0962250 0.0680414), wk = 0.0034722 k( 10) = ( 0.0000000 0.0962250 0.1701035), wk = 0.0034722 k( 11) = ( 0.0000000 0.0962250 0.2721655), wk = 0.0034722 k( 12) = ( 0.0000000 0.0962250 0.3742276), wk = 0.0034722 k( 13) = ( 0.0000000 0.0962250 0.4762897), wk = 0.0034722 k( 14) = ( 0.0000000 0.0962250 -0.6463931), wk = 0.0034722 k( 15) = ( 0.0000000 0.0962250 -0.5443311), wk = 0.0034722 k( 16) = ( 0.0000000 0.0962250 -0.4422690), wk = 0.0034722 k( 17) = ( 0.0000000 0.0962250 -0.3402069), wk = 0.0034722 k( 18) = ( 0.0000000 0.0962250 -0.2381448), wk = 0.0034722 k( 19) = ( 0.0000000 0.0962250 -0.1360828), wk = 0.0034722 k( 20) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0034722 k( 21) = ( 0.0000000 0.1924501 0.0340207), wk = 0.0034722 k( 22) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0034722 k( 23) = ( 0.0000000 0.1924501 0.2381448), wk = 0.0034722 k( 24) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0034722 k( 25) = ( 0.0000000 0.1924501 0.4422690), wk = 0.0034722 k( 26) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0034722 k( 27) = ( 0.0000000 0.1924501 -0.5783517), wk = 0.0034722 k( 28) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0034722 k( 29) = ( 0.0000000 0.1924501 -0.3742276), wk = 0.0034722 k( 30) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0034722 k( 31) = ( 0.0000000 0.1924501 -0.1701035), wk = 0.0034722 k( 32) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0034722 k( 33) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0034722 k( 34) = ( 0.0000000 0.2886751 0.1020621), wk = 0.0034722 k( 35) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0034722 k( 36) = ( 0.0000000 0.2886751 0.3061862), wk = 0.0034722 k( 37) = ( 0.0000000 0.2886751 0.4082483), wk = 0.0034722 k( 38) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0034722 k( 39) = ( 0.0000000 0.2886751 -0.6123724), wk = 0.0034722 k( 40) = ( 0.0000000 0.2886751 -0.5103104), wk = 0.0034722 k( 41) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0034722 k( 42) = ( 0.0000000 0.2886751 -0.3061862), wk = 0.0034722 k( 43) = ( 0.0000000 0.2886751 -0.2041241), wk = 0.0034722 k( 44) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0034722 k( 45) = ( 0.0000000 0.3849002 -0.0340207), wk = 0.0034722 k( 46) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0034722 k( 47) = ( 0.0000000 0.3849002 0.1701035), wk = 0.0034722 k( 48) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0034722 k( 49) = ( 0.0000000 0.3849002 0.3742276), wk = 0.0034722 k( 50) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0034722 k( 51) = ( 0.0000000 0.3849002 -0.6463931), wk = 0.0034722 k( 52) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0034722 k( 53) = ( 0.0000000 0.3849002 -0.4422690), wk = 0.0034722 k( 54) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0034722 k( 55) = ( 0.0000000 0.3849002 -0.2381448), wk = 0.0034722 k( 56) = ( 0.0000000 0.4811252 -0.1701035), wk = 0.0034722 k( 57) = ( 0.0000000 0.4811252 -0.0680414), wk = 0.0034722 k( 58) = ( 0.0000000 0.4811252 0.0340207), wk = 0.0034722 k( 59) = ( 0.0000000 0.4811252 0.1360828), wk = 0.0034722 k( 60) = ( 0.0000000 0.4811252 0.2381448), wk = 0.0034722 k( 61) = ( 0.0000000 0.4811252 0.3402069), wk = 0.0034722 k( 62) = ( 0.0000000 0.4811252 -0.7824759), wk = 0.0034722 k( 63) = ( 0.0000000 0.4811252 -0.6804138), wk = 0.0034722 k( 64) = ( 0.0000000 0.4811252 -0.5783517), wk = 0.0034722 k( 65) = ( 0.0000000 0.4811252 -0.4762897), wk = 0.0034722 k( 66) = ( 0.0000000 0.4811252 -0.3742276), wk = 0.0034722 k( 67) = ( 0.0000000 0.4811252 -0.2721655), wk = 0.0034722 k( 68) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0017361 k( 69) = ( 0.0000000 -0.5773503 0.3061862), wk = 0.0034722 k( 70) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0034722 k( 71) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0034722 k( 72) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0034722 k( 73) = ( 0.0000000 -0.5773503 0.7144345), wk = 0.0034722 k( 74) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0017361 k( 75) = ( 0.0833333 0.1443376 -0.1020621), wk = 0.0069444 k( 76) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0034722 k( 77) = ( 0.0833333 0.1443376 0.2041241), wk = 0.0069444 k( 78) = ( 0.0833333 0.1443376 0.3061862), wk = 0.0069444 k( 79) = ( 0.0833333 0.1443376 0.4082483), wk = 0.0069444 k( 80) = ( 0.0833333 0.1443376 -0.7144345), wk = 0.0069444 k( 81) = ( 0.0833333 0.1443376 -0.6123724), wk = 0.0034722 k( 82) = ( 0.0833333 0.2405626 -0.1360828), wk = 0.0069444 k( 83) = ( 0.0833333 0.2405626 -0.0340207), wk = 0.0069444 k( 84) = ( 0.0833333 0.2405626 0.0680414), wk = 0.0069444 k( 85) = ( 0.0833333 0.2405626 0.1701035), wk = 0.0069444 k( 86) = ( 0.0833333 0.2405626 0.2721655), wk = 0.0069444 k( 87) = ( 0.0833333 0.2405626 0.3742276), wk = 0.0069444 k( 88) = ( 0.0833333 0.2405626 -0.7484552), wk = 0.0069444 k( 89) = ( 0.0833333 0.2405626 -0.6463931), wk = 0.0069444 k( 90) = ( 0.0833333 0.2405626 -0.5443311), wk = 0.0069444 k( 91) = ( 0.0833333 0.2405626 -0.4422690), wk = 0.0069444 k( 92) = ( 0.0833333 0.2405626 -0.3402069), wk = 0.0069444 k( 93) = ( 0.0833333 0.2405626 -0.2381448), wk = 0.0069444 k( 94) = ( 0.0833333 0.3367877 -0.1701035), wk = 0.0069444 k( 95) = ( 0.0833333 0.3367877 -0.0680414), wk = 0.0069444 k( 96) = ( 0.0833333 0.3367877 0.0340207), wk = 0.0069444 k( 97) = ( 0.0833333 0.3367877 0.1360828), wk = 0.0069444 k( 98) = ( 0.0833333 0.3367877 0.2381448), wk = 0.0069444 k( 99) = ( 0.0833333 0.3367877 0.3402069), wk = 0.0069444 k( 100) = ( 0.0833333 0.3367877 -0.7824759), wk = 0.0069444 k( 101) = ( 0.0833333 0.3367877 -0.6804138), wk = 0.0069444 k( 102) = ( 0.0833333 0.3367877 -0.5783517), wk = 0.0069444 k( 103) = ( 0.0833333 0.3367877 -0.4762897), wk = 0.0069444 k( 104) = ( 0.0833333 0.3367877 -0.3742276), wk = 0.0069444 k( 105) = ( 0.0833333 0.3367877 -0.2721655), wk = 0.0069444 k( 106) = ( 0.0833333 0.4330127 -0.2041241), wk = 0.0069444 k( 107) = ( 0.0833333 0.4330127 -0.1020621), wk = 0.0069444 k( 108) = ( 0.0833333 0.4330127 -0.0000000), wk = 0.0069444 k( 109) = ( 0.0833333 0.4330127 0.1020621), wk = 0.0069444 k( 110) = ( 0.0833333 0.4330127 0.2041241), wk = 0.0069444 k( 111) = ( 0.0833333 0.4330127 0.3061862), wk = 0.0069444 k( 112) = ( 0.0833333 0.4330127 -0.8164966), wk = 0.0069444 k( 113) = ( 0.0833333 0.4330127 -0.7144345), wk = 0.0069444 k( 114) = ( 0.0833333 0.4330127 -0.6123724), wk = 0.0069444 k( 115) = ( 0.0833333 0.4330127 -0.5103104), wk = 0.0069444 k( 116) = ( 0.0833333 0.4330127 -0.4082483), wk = 0.0069444 k( 117) = ( 0.0833333 0.4330127 -0.3061862), wk = 0.0069444 k( 118) = ( 0.0833333 -0.6254628 0.1701035), wk = 0.0069444 k( 119) = ( 0.0833333 -0.6254628 0.2721655), wk = 0.0069444 k( 120) = ( 0.0833333 -0.6254628 0.3742276), wk = 0.0069444 k( 121) = ( 0.0833333 -0.6254628 0.4762897), wk = 0.0069444 k( 122) = ( 0.0833333 -0.6254628 0.5783517), wk = 0.0069444 k( 123) = ( 0.0833333 -0.6254628 0.6804138), wk = 0.0069444 k( 124) = ( 0.0833333 -0.6254628 -0.4422690), wk = 0.0069444 k( 125) = ( 0.0833333 -0.6254628 -0.3402069), wk = 0.0069444 k( 126) = ( 0.0833333 -0.6254628 -0.2381448), wk = 0.0069444 k( 127) = ( 0.0833333 -0.6254628 -0.1360828), wk = 0.0069444 k( 128) = ( 0.0833333 -0.6254628 -0.0340207), wk = 0.0069444 k( 129) = ( 0.0833333 -0.6254628 0.0680414), wk = 0.0069444 k( 130) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0069444 k( 131) = ( 0.1666667 0.2886751 -0.1020621), wk = 0.0069444 k( 132) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0034722 k( 133) = ( 0.1666667 0.2886751 0.3061862), wk = 0.0069444 k( 134) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0069444 k( 135) = ( 0.1666667 0.2886751 -0.7144345), wk = 0.0069444 k( 136) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0034722 k( 137) = ( 0.1666667 0.3849002 -0.2381448), wk = 0.0069444 k( 138) = ( 0.1666667 0.3849002 -0.1360828), wk = 0.0069444 k( 139) = ( 0.1666667 0.3849002 -0.0340207), wk = 0.0069444 k( 140) = ( 0.1666667 0.3849002 0.0680414), wk = 0.0069444 k( 141) = ( 0.1666667 0.3849002 0.1701035), wk = 0.0069444 k( 142) = ( 0.1666667 0.3849002 0.2721655), wk = 0.0069444 k( 143) = ( 0.1666667 0.3849002 -0.8505173), wk = 0.0069444 k( 144) = ( 0.1666667 0.3849002 -0.7484552), wk = 0.0069444 k( 145) = ( 0.1666667 0.3849002 -0.6463931), wk = 0.0069444 k( 146) = ( 0.1666667 0.3849002 -0.5443311), wk = 0.0069444 k( 147) = ( 0.1666667 0.3849002 -0.4422690), wk = 0.0069444 k( 148) = ( 0.1666667 0.3849002 -0.3402069), wk = 0.0069444 k( 149) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0069444 k( 150) = ( 0.1666667 -0.6735753 0.2381448), wk = 0.0069444 k( 151) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0069444 k( 152) = ( 0.1666667 -0.6735753 0.4422690), wk = 0.0069444 k( 153) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0069444 k( 154) = ( 0.1666667 -0.6735753 0.6463931), wk = 0.0069444 k( 155) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0069444 k( 156) = ( 0.1666667 -0.6735753 -0.3742276), wk = 0.0069444 k( 157) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0069444 k( 158) = ( 0.1666667 -0.6735753 -0.1701035), wk = 0.0069444 k( 159) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0069444 k( 160) = ( 0.1666667 -0.6735753 0.0340207), wk = 0.0069444 k( 161) = ( 0.1666667 -0.5773503 0.1020621), wk = 0.0069444 k( 162) = ( 0.1666667 -0.5773503 0.2041241), wk = 0.0034722 k( 163) = ( 0.1666667 -0.5773503 0.4082483), wk = 0.0069444 k( 164) = ( 0.1666667 -0.5773503 0.5103104), wk = 0.0069444 k( 165) = ( 0.1666667 -0.5773503 0.6123724), wk = 0.0069444 k( 166) = ( 0.1666667 -0.5773503 -0.5103104), wk = 0.0069444 k( 167) = ( 0.1666667 -0.5773503 -0.4082483), wk = 0.0034722 k( 168) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0069444 k( 169) = ( 0.2500000 -0.7216878 0.2041241), wk = 0.0069444 k( 170) = ( 0.2500000 -0.7216878 0.3061862), wk = 0.0069444 k( 171) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0034722 k( 172) = ( 0.2500000 -0.7216878 -0.4082483), wk = 0.0069444 k( 173) = ( 0.2500000 -0.7216878 -0.3061862), wk = 0.0069444 k( 174) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0034722 k( 175) = ( 0.2500000 -0.6254628 0.0680414), wk = 0.0069444 k( 176) = ( 0.2500000 -0.6254628 0.1701035), wk = 0.0069444 k( 177) = ( 0.2500000 -0.6254628 0.2721655), wk = 0.0069444 k( 178) = ( 0.2500000 -0.6254628 0.3742276), wk = 0.0069444 k( 179) = ( 0.2500000 -0.6254628 0.4762897), wk = 0.0069444 k( 180) = ( 0.2500000 -0.6254628 0.5783517), wk = 0.0069444 k( 181) = ( 0.2500000 -0.6254628 -0.5443311), wk = 0.0069444 k( 182) = ( 0.2500000 -0.6254628 -0.4422690), wk = 0.0069444 k( 183) = ( 0.2500000 -0.6254628 -0.3402069), wk = 0.0069444 k( 184) = ( 0.2500000 -0.6254628 -0.2381448), wk = 0.0069444 k( 185) = ( 0.2500000 -0.6254628 -0.1360828), wk = 0.0069444 k( 186) = ( 0.2500000 -0.6254628 -0.0340207), wk = 0.0069444 k( 187) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0034722 k( 188) = ( 0.3333333 -0.5773503 0.1020621), wk = 0.0069444 k( 189) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0005787 k( 2) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0011574 k( 3) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0011574 k( 4) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0011574 k( 5) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0011574 k( 6) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0011574 k( 7) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0005787 k( 8) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0034722 k( 9) = ( 0.0000000 0.0833333 0.0833333), wk = 0.0034722 k( 10) = ( 0.0000000 0.0833333 0.1666667), wk = 0.0034722 k( 11) = ( 0.0000000 0.0833333 0.2500000), wk = 0.0034722 k( 12) = ( 0.0000000 0.0833333 0.3333333), wk = 0.0034722 k( 13) = ( 0.0000000 0.0833333 0.4166667), wk = 0.0034722 k( 14) = ( 0.0000000 0.0833333 -0.5000000), wk = 0.0034722 k( 15) = ( 0.0000000 0.0833333 -0.4166667), wk = 0.0034722 k( 16) = ( 0.0000000 0.0833333 -0.3333333), wk = 0.0034722 k( 17) = ( 0.0000000 0.0833333 -0.2500000), wk = 0.0034722 k( 18) = ( 0.0000000 0.0833333 -0.1666667), wk = 0.0034722 k( 19) = ( 0.0000000 0.0833333 -0.0833333), wk = 0.0034722 k( 20) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0034722 k( 21) = ( 0.0000000 0.1666667 0.0833333), wk = 0.0034722 k( 22) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0034722 k( 23) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0034722 k( 24) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0034722 k( 25) = ( 0.0000000 0.1666667 0.4166667), wk = 0.0034722 k( 26) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0034722 k( 27) = ( 0.0000000 0.1666667 -0.4166667), wk = 0.0034722 k( 28) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0034722 k( 29) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0034722 k( 30) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0034722 k( 31) = ( 0.0000000 0.1666667 -0.0833333), wk = 0.0034722 k( 32) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0034722 k( 33) = ( 0.0000000 0.2500000 0.0833333), wk = 0.0034722 k( 34) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0034722 k( 35) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0034722 k( 36) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0034722 k( 37) = ( 0.0000000 0.2500000 0.4166667), wk = 0.0034722 k( 38) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0034722 k( 39) = ( 0.0000000 0.2500000 -0.4166667), wk = 0.0034722 k( 40) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0034722 k( 41) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0034722 k( 42) = ( 0.0000000 0.2500000 -0.1666667), wk = 0.0034722 k( 43) = ( 0.0000000 0.2500000 -0.0833333), wk = 0.0034722 k( 44) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0034722 k( 45) = ( 0.0000000 0.3333333 0.0833333), wk = 0.0034722 k( 46) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0034722 k( 47) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0034722 k( 48) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0034722 k( 49) = ( 0.0000000 0.3333333 0.4166667), wk = 0.0034722 k( 50) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0034722 k( 51) = ( 0.0000000 0.3333333 -0.4166667), wk = 0.0034722 k( 52) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0034722 k( 53) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0034722 k( 54) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0034722 k( 55) = ( 0.0000000 0.3333333 -0.0833333), wk = 0.0034722 k( 56) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0034722 k( 57) = ( 0.0000000 0.4166667 0.0833333), wk = 0.0034722 k( 58) = ( 0.0000000 0.4166667 0.1666667), wk = 0.0034722 k( 59) = ( 0.0000000 0.4166667 0.2500000), wk = 0.0034722 k( 60) = ( 0.0000000 0.4166667 0.3333333), wk = 0.0034722 k( 61) = ( 0.0000000 0.4166667 0.4166667), wk = 0.0034722 k( 62) = ( 0.0000000 0.4166667 -0.5000000), wk = 0.0034722 k( 63) = ( 0.0000000 0.4166667 -0.4166667), wk = 0.0034722 k( 64) = ( 0.0000000 0.4166667 -0.3333333), wk = 0.0034722 k( 65) = ( 0.0000000 0.4166667 -0.2500000), wk = 0.0034722 k( 66) = ( 0.0000000 0.4166667 -0.1666667), wk = 0.0034722 k( 67) = ( 0.0000000 0.4166667 -0.0833333), wk = 0.0034722 k( 68) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0017361 k( 69) = ( 0.0000000 -0.5000000 0.0833333), wk = 0.0034722 k( 70) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0034722 k( 71) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0034722 k( 72) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0034722 k( 73) = ( 0.0000000 -0.5000000 0.4166667), wk = 0.0034722 k( 74) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0017361 k( 75) = ( 0.0833333 0.1666667 -0.0000000), wk = 0.0069444 k( 76) = ( 0.0833333 0.1666667 0.0833333), wk = 0.0034722 k( 77) = ( 0.0833333 0.1666667 0.2500000), wk = 0.0069444 k( 78) = ( 0.0833333 0.1666667 0.3333333), wk = 0.0069444 k( 79) = ( 0.0833333 0.1666667 0.4166667), wk = 0.0069444 k( 80) = ( 0.0833333 0.1666667 -0.5000000), wk = 0.0069444 k( 81) = ( 0.0833333 0.1666667 -0.4166667), wk = 0.0034722 k( 82) = ( 0.0833333 0.2500000 0.0000000), wk = 0.0069444 k( 83) = ( 0.0833333 0.2500000 0.0833333), wk = 0.0069444 k( 84) = ( 0.0833333 0.2500000 0.1666667), wk = 0.0069444 k( 85) = ( 0.0833333 0.2500000 0.2500000), wk = 0.0069444 k( 86) = ( 0.0833333 0.2500000 0.3333333), wk = 0.0069444 k( 87) = ( 0.0833333 0.2500000 0.4166667), wk = 0.0069444 k( 88) = ( 0.0833333 0.2500000 -0.5000000), wk = 0.0069444 k( 89) = ( 0.0833333 0.2500000 -0.4166667), wk = 0.0069444 k( 90) = ( 0.0833333 0.2500000 -0.3333333), wk = 0.0069444 k( 91) = ( 0.0833333 0.2500000 -0.2500000), wk = 0.0069444 k( 92) = ( 0.0833333 0.2500000 -0.1666667), wk = 0.0069444 k( 93) = ( 0.0833333 0.2500000 -0.0833333), wk = 0.0069444 k( 94) = ( 0.0833333 0.3333333 0.0000000), wk = 0.0069444 k( 95) = ( 0.0833333 0.3333333 0.0833333), wk = 0.0069444 k( 96) = ( 0.0833333 0.3333333 0.1666667), wk = 0.0069444 k( 97) = ( 0.0833333 0.3333333 0.2500000), wk = 0.0069444 k( 98) = ( 0.0833333 0.3333333 0.3333333), wk = 0.0069444 k( 99) = ( 0.0833333 0.3333333 0.4166667), wk = 0.0069444 k( 100) = ( 0.0833333 0.3333333 -0.5000000), wk = 0.0069444 k( 101) = ( 0.0833333 0.3333333 -0.4166667), wk = 0.0069444 k( 102) = ( 0.0833333 0.3333333 -0.3333333), wk = 0.0069444 k( 103) = ( 0.0833333 0.3333333 -0.2500000), wk = 0.0069444 k( 104) = ( 0.0833333 0.3333333 -0.1666667), wk = 0.0069444 k( 105) = ( 0.0833333 0.3333333 -0.0833333), wk = 0.0069444 k( 106) = ( 0.0833333 0.4166667 0.0000000), wk = 0.0069444 k( 107) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0069444 k( 108) = ( 0.0833333 0.4166667 0.1666667), wk = 0.0069444 k( 109) = ( 0.0833333 0.4166667 0.2500000), wk = 0.0069444 k( 110) = ( 0.0833333 0.4166667 0.3333333), wk = 0.0069444 k( 111) = ( 0.0833333 0.4166667 0.4166667), wk = 0.0069444 k( 112) = ( 0.0833333 0.4166667 -0.5000000), wk = 0.0069444 k( 113) = ( 0.0833333 0.4166667 -0.4166667), wk = 0.0069444 k( 114) = ( 0.0833333 0.4166667 -0.3333333), wk = 0.0069444 k( 115) = ( 0.0833333 0.4166667 -0.2500000), wk = 0.0069444 k( 116) = ( 0.0833333 0.4166667 -0.1666667), wk = 0.0069444 k( 117) = ( 0.0833333 0.4166667 -0.0833333), wk = 0.0069444 k( 118) = ( 0.0833333 -0.5000000 0.0000000), wk = 0.0069444 k( 119) = ( 0.0833333 -0.5000000 0.0833333), wk = 0.0069444 k( 120) = ( 0.0833333 -0.5000000 0.1666667), wk = 0.0069444 k( 121) = ( 0.0833333 -0.5000000 0.2500000), wk = 0.0069444 k( 122) = ( 0.0833333 -0.5000000 0.3333333), wk = 0.0069444 k( 123) = ( 0.0833333 -0.5000000 0.4166667), wk = 0.0069444 k( 124) = ( 0.0833333 -0.5000000 -0.5000000), wk = 0.0069444 k( 125) = ( 0.0833333 -0.5000000 -0.4166667), wk = 0.0069444 k( 126) = ( 0.0833333 -0.5000000 -0.3333333), wk = 0.0069444 k( 127) = ( 0.0833333 -0.5000000 -0.2500000), wk = 0.0069444 k( 128) = ( 0.0833333 -0.5000000 -0.1666667), wk = 0.0069444 k( 129) = ( 0.0833333 -0.5000000 -0.0833333), wk = 0.0069444 k( 130) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0069444 k( 131) = ( 0.1666667 0.3333333 0.0833333), wk = 0.0069444 k( 132) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0034722 k( 133) = ( 0.1666667 0.3333333 0.4166667), wk = 0.0069444 k( 134) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0069444 k( 135) = ( 0.1666667 0.3333333 -0.4166667), wk = 0.0069444 k( 136) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0034722 k( 137) = ( 0.1666667 0.4166667 0.0000000), wk = 0.0069444 k( 138) = ( 0.1666667 0.4166667 0.0833333), wk = 0.0069444 k( 139) = ( 0.1666667 0.4166667 0.1666667), wk = 0.0069444 k( 140) = ( 0.1666667 0.4166667 0.2500000), wk = 0.0069444 k( 141) = ( 0.1666667 0.4166667 0.3333333), wk = 0.0069444 k( 142) = ( 0.1666667 0.4166667 0.4166667), wk = 0.0069444 k( 143) = ( 0.1666667 0.4166667 -0.5000000), wk = 0.0069444 k( 144) = ( 0.1666667 0.4166667 -0.4166667), wk = 0.0069444 k( 145) = ( 0.1666667 0.4166667 -0.3333333), wk = 0.0069444 k( 146) = ( 0.1666667 0.4166667 -0.2500000), wk = 0.0069444 k( 147) = ( 0.1666667 0.4166667 -0.1666667), wk = 0.0069444 k( 148) = ( 0.1666667 0.4166667 -0.0833333), wk = 0.0069444 k( 149) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0069444 k( 150) = ( 0.1666667 -0.5000000 0.0833333), wk = 0.0069444 k( 151) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0069444 k( 152) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0069444 k( 153) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0069444 k( 154) = ( 0.1666667 -0.5000000 0.4166667), wk = 0.0069444 k( 155) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0069444 k( 156) = ( 0.1666667 -0.5000000 -0.4166667), wk = 0.0069444 k( 157) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0069444 k( 158) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0069444 k( 159) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0069444 k( 160) = ( 0.1666667 -0.5000000 -0.0833333), wk = 0.0069444 k( 161) = ( 0.1666667 -0.4166667 -0.0000000), wk = 0.0069444 k( 162) = ( 0.1666667 -0.4166667 0.0833333), wk = 0.0034722 k( 163) = ( 0.1666667 -0.4166667 0.2500000), wk = 0.0069444 k( 164) = ( 0.1666667 -0.4166667 0.3333333), wk = 0.0069444 k( 165) = ( 0.1666667 -0.4166667 0.4166667), wk = 0.0069444 k( 166) = ( 0.1666667 -0.4166667 -0.5000000), wk = 0.0069444 k( 167) = ( 0.1666667 -0.4166667 -0.4166667), wk = 0.0034722 k( 168) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0069444 k( 169) = ( 0.2500000 -0.5000000 0.0833333), wk = 0.0069444 k( 170) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0069444 k( 171) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0034722 k( 172) = ( 0.2500000 -0.5000000 -0.4166667), wk = 0.0069444 k( 173) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0069444 k( 174) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0034722 k( 175) = ( 0.2500000 -0.4166667 0.0000000), wk = 0.0069444 k( 176) = ( 0.2500000 -0.4166667 0.0833333), wk = 0.0069444 k( 177) = ( 0.2500000 -0.4166667 0.1666667), wk = 0.0069444 k( 178) = ( 0.2500000 -0.4166667 0.2500000), wk = 0.0069444 k( 179) = ( 0.2500000 -0.4166667 0.3333333), wk = 0.0069444 k( 180) = ( 0.2500000 -0.4166667 0.4166667), wk = 0.0069444 k( 181) = ( 0.2500000 -0.4166667 -0.5000000), wk = 0.0069444 k( 182) = ( 0.2500000 -0.4166667 -0.4166667), wk = 0.0069444 k( 183) = ( 0.2500000 -0.4166667 -0.3333333), wk = 0.0069444 k( 184) = ( 0.2500000 -0.4166667 -0.2500000), wk = 0.0069444 k( 185) = ( 0.2500000 -0.4166667 -0.1666667), wk = 0.0069444 k( 186) = ( 0.2500000 -0.4166667 -0.0833333), wk = 0.0069444 k( 187) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0034722 k( 188) = ( 0.3333333 -0.3333333 0.0833333), wk = 0.0069444 k( 189) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0034722 Dense grid: 4909 G-vectors FFT dimensions: ( 24, 24, 24) Smooth grid: 2891 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 24, 18) NL pseudopotentials 0.01 Mb ( 12, 34) Each V/rho on FFT grid 0.01 Mb ( 576) Each G-vector array 0.00 Mb ( 136) G-vector shells 0.00 Mb ( 66) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.03 Mb ( 24, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 34, 2, 18) Arrays for rho mixing 0.07 Mb ( 576, 8) Initial potential from superposition of free atoms starting charge 9.99975, renormalised to 10.00000 Starting wfc are 18 randomized atomic wfcs total cpu time spent up to now is 1.9 secs per-process dynamical memory: 10.1 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 2.5 total cpu time spent up to now is 7.7 secs total energy = -100.54824073 Ry Harris-Foulkes estimate = -100.55669761 Ry estimated scf accuracy < 0.01157289 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 2.2 total cpu time spent up to now is 10.2 secs total energy = -100.54640540 Ry Harris-Foulkes estimate = -100.56494435 Ry estimated scf accuracy < 0.05318682 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 2.0 total cpu time spent up to now is 12.7 secs total energy = -100.55465443 Ry Harris-Foulkes estimate = -100.55466017 Ry estimated scf accuracy < 0.00006772 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-07, avg # of iterations = 3.0 total cpu time spent up to now is 15.4 secs total energy = -100.55466771 Ry Harris-Foulkes estimate = -100.55466872 Ry estimated scf accuracy < 0.00000252 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-08, avg # of iterations = 2.5 total cpu time spent up to now is 18.0 secs total energy = -100.55466861 Ry Harris-Foulkes estimate = -100.55466870 Ry estimated scf accuracy < 0.00000024 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-09, avg # of iterations = 1.4 total cpu time spent up to now is 20.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 339 PWs) bands (ev): 3.6127 3.6127 10.3262 10.3262 10.3262 10.3262 10.4732 10.4732 11.3712 11.3712 11.3712 11.3712 35.4137 35.4137 38.3457 38.3457 38.5928 38.5928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1021 ( 347 PWs) bands (ev): 3.8673 3.8673 10.2891 10.2891 10.3717 10.3717 10.5060 10.5060 11.3415 11.3415 11.3578 11.3578 33.9568 33.9568 36.4998 36.4998 37.7636 37.7636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 362 PWs) bands (ev): 4.6085 4.6085 10.1497 10.1497 10.4570 10.4570 10.6205 10.6205 11.3027 11.3027 11.3672 11.3672 29.9154 29.9154 35.9397 35.9397 36.8137 36.8137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 359 PWs) bands (ev): 5.7453 5.7453 10.0314 10.0314 10.4652 10.4652 10.6547 10.6547 11.4071 11.4071 11.5059 11.5059 25.8139 25.8139 35.3363 35.3363 36.0949 36.0949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 359 PWs) bands (ev): 7.0008 7.0008 10.2141 10.2141 10.3811 10.3811 10.5607 10.5607 11.6621 11.6621 11.7554 11.7554 22.0696 22.0696 34.6214 34.6214 35.6449 35.6449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5103 ( 362 PWs) bands (ev): 7.7924 7.7924 10.2910 10.2910 10.4582 10.4582 11.1053 11.1053 11.8945 11.8945 11.9796 11.9796 18.9692 18.9692 34.0731 34.0731 35.4293 35.4293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9617 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 368 PWs) bands (ev): 7.9848 7.9848 10.2547 10.2547 10.4183 10.4183 11.9188 11.9188 11.9809 11.9809 12.0675 12.0675 17.4888 17.4888 33.8719 33.8719 35.3750 35.3750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9581 0.9581 0.0378 0.0378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.0340 ( 347 PWs) bands (ev): 3.8673 3.8673 10.2891 10.2891 10.3717 10.3717 10.5060 10.5060 11.3415 11.3415 11.3578 11.3578 33.9568 33.9568 36.4998 36.4998 37.7636 37.7639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.0680 ( 351 PWs) bands (ev): 3.9517 3.9517 10.2410 10.2410 10.4140 10.4140 10.5328 10.5328 11.2665 11.2665 11.4121 11.4121 34.5472 34.5472 36.0257 36.0257 36.1864 36.1864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.1701 ( 357 PWs) bands (ev): 4.5299 4.5299 10.1042 10.1042 10.5089 10.5089 10.6484 10.6484 11.1775 11.1775 11.4524 11.4524 31.4790 31.4790 34.7527 34.7527 34.9373 34.9373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.2722 ( 362 PWs) bands (ev): 5.5395 5.5395 9.9490 9.9490 10.5216 10.5216 10.7153 10.7153 11.2643 11.2643 11.5668 11.5668 27.3201 27.3201 33.8116 33.8116 34.3074 34.3075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.3742 ( 364 PWs) bands (ev): 6.7879 6.7879 9.9424 9.9424 10.4059 10.4059 10.6432 10.6432 11.6230 11.6230 11.7892 11.7892 23.4271 23.4271 33.2996 33.2996 33.6846 33.6846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.4763 ( 365 PWs) bands (ev): 7.7723 7.7723 10.2364 10.2364 10.4064 10.4064 10.5563 10.5563 11.9611 11.9611 12.2273 12.2273 20.0320 20.0320 32.9967 32.9968 33.2719 33.2719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9899 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.6464 ( 370 PWs) bands (ev): 8.1146 8.1146 10.1955 10.1955 10.4558 10.4558 11.0033 11.0033 12.0297 12.0297 13.0232 13.0232 17.7367 17.7367 32.2259 32.2259 33.7666 33.7666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3863 0.3863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.5443 ( 368 PWs) bands (ev): 8.0594 8.0594 10.2222 10.2222 10.4613 10.4613 10.8976 10.8976 11.9110 11.9110 12.8385 12.8385 18.2950 18.2950 31.6230 31.6230 34.5918 34.5919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.4423 ( 364 PWs) bands (ev): 7.5193 7.5193 10.2152 10.2152 10.3318 10.3318 10.5517 10.5517 11.6446 11.6446 12.2203 12.2203 21.0953 21.0953 31.3992 31.3992 35.3714 35.3714 occupation numbers 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 k = 0.0000 0.0962-0.3402 ( 366 PWs) bands (ev): 6.3707 6.3707 9.9420 9.9420 10.4503 10.4503 10.6705 10.6705 11.3346 11.3346 11.8246 11.8246 24.6875 24.6875 31.5876 31.5876 36.5442 36.5442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.2381 ( 360 PWs) bands (ev): 5.1629 5.1629 10.0249 10.0249 10.5110 10.5110 10.7012 10.7012 11.1709 11.1709 11.5464 11.5464 28.6897 28.6897 32.1699 32.1699 37.6629 37.6629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.1361 ( 353 PWs) bands (ev): 4.2843 4.2843 10.1885 10.1885 10.4475 10.4475 10.5867 10.5867 11.2418 11.2418 11.4126 11.4126 32.5093 32.5093 33.5246 33.5246 37.6097 37.6097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 362 PWs) bands (ev): 4.6085 4.6085 10.1497 10.1497 10.4570 10.4570 10.6205 10.6205 11.3027 11.3027 11.3672 11.3672 29.9154 29.9154 35.9397 35.9397 36.8137 36.8137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.0340 ( 357 PWs) bands (ev): 4.5299 4.5299 10.1042 10.1042 10.5090 10.5090 10.6484 10.6484 11.1775 11.1775 11.4524 11.4524 31.4790 31.4790 34.7527 34.7527 34.9373 34.9374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 355 PWs) bands (ev): 4.9319 4.9319 9.9383 9.9383 10.6556 10.6556 10.7880 10.7880 11.0225 11.0225 11.5268 11.5268 32.9964 32.9964 33.1583 33.1583 33.1971 33.1971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2381 ( 357 PWs) bands (ev): 5.7681 5.7681 9.7484 9.7484 10.6305 10.6305 10.9066 10.9066 11.1545 11.1545 11.6311 11.6311 29.1449 29.1449 31.8690 31.8690 33.1291 33.1292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 366 PWs) bands (ev): 6.8980 6.8980 9.6224 9.6224 10.4072 10.4072 10.9037 10.9037 11.6669 11.6669 11.8370 11.8370 25.1582 25.1582 31.1544 31.1544 31.9159 31.9159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.4423 ( 370 PWs) bands (ev): 7.9502 7.9502 9.6845 9.6845 10.2471 10.2471 10.8183 10.8183 11.9968 11.9968 12.5653 12.5653 21.5334 21.5334 30.3721 30.3721 31.0074 31.0074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8765 0.8765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 368 PWs) bands (ev): 8.4451 8.4451 9.8263 9.8263 10.3633 10.3633 10.7348 10.7348 12.0471 12.0471 13.8966 13.8966 18.5837 18.5837 29.0188 29.0188 31.4426 31.4426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1494 0.1494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.5784 ( 370 PWs) bands (ev): 8.5140 8.5140 9.8990 9.8990 10.4291 10.4291 10.6952 10.6952 11.9088 11.9088 14.3694 14.3694 17.9541 17.9541 28.0487 28.0487 32.4869 32.4869 occupation numbers 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 k = 0.0000 0.1925-0.4763 ( 365 PWs) bands (ev): 8.2329 8.2329 9.9984 9.9984 10.1346 10.1346 10.7156 10.7156 11.6178 11.6178 13.2274 13.2274 20.4853 20.4853 27.5449 27.5449 34.0897 34.0897 occupation numbers 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 k = 0.0000 0.1925-0.3742 ( 364 PWs) bands (ev): 7.3223 7.3223 9.7951 9.7951 10.2862 10.2862 10.8176 10.8176 11.2594 11.2594 12.4232 12.4232 23.9362 23.9362 27.5287 27.5287 36.0251 36.0251 occupation numbers 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 k = 0.0000 0.1925-0.2722 ( 369 PWs) bands (ev): 6.1317 6.1317 9.8562 9.8562 10.4668 10.4668 10.8886 10.8886 11.0154 11.0154 11.8992 11.8992 27.5383 27.5383 28.2611 28.2611 37.7509 37.7510 occupation numbers 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 k = 0.0000 0.1925-0.1701 ( 360 PWs) bands (ev): 5.1629 5.1629 10.0249 10.0249 10.5110 10.5110 10.7012 10.7012 11.1709 11.1709 11.5464 11.5464 28.6897 28.6897 32.1699 32.1699 37.6629 37.6629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 359 PWs) bands (ev): 5.7453 5.7453 10.0314 10.0314 10.4652 10.4652 10.6547 10.6547 11.4071 11.4071 11.5059 11.5059 25.8139 25.8139 35.3363 35.3363 36.0949 36.0949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 362 PWs) bands (ev): 5.5395 5.5395 9.9490 9.9490 10.5216 10.5216 10.7153 10.7153 11.2643 11.2643 11.5668 11.5668 27.3201 27.3201 33.8116 33.8116 34.3075 34.3075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1021 ( 357 PWs) bands (ev): 5.7681 5.7681 9.7484 9.7484 10.6305 10.6305 10.9066 10.9066 11.1545 11.1545 11.6311 11.6311 29.1449 29.1449 31.8690 31.8690 33.1292 33.1292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 351 PWs) bands (ev): 6.3853 6.3853 9.5240 9.5240 10.7334 10.7334 11.1363 11.1363 11.1929 11.1929 11.6891 11.6891 30.2909 30.2909 30.4729 30.4729 31.4200 31.4201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3062 ( 359 PWs) bands (ev): 7.2575 7.2575 9.3442 9.3442 10.6195 10.6195 11.2777 11.2777 11.6533 11.6533 11.8509 11.8509 27.1268 27.1268 29.3652 29.3652 29.4976 29.4976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.4082 ( 364 PWs) bands (ev): 8.1184 8.1184 9.2755 9.2755 10.4405 10.4405 11.2296 11.2296 12.0177 12.0177 12.7296 12.7296 23.4521 23.4521 27.5167 27.5167 29.0752 29.0752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6041 0.6041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 366 PWs) bands (ev): 8.6807 8.6807 9.3303 9.3303 10.3290 10.3290 11.1309 11.1309 12.0724 12.0724 14.4107 14.4107 20.1443 20.1443 25.9403 25.9403 29.3699 29.3699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0266 0.0266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.6124 ( 371 PWs) bands (ev): 8.9387 8.9387 9.4378 9.4378 10.2364 10.2364 11.0432 11.0432 11.9343 11.9343 16.0852 16.0852 18.0141 18.0141 24.7811 24.7811 30.3125 30.3125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5103 ( 369 PWs) bands (ev): 8.9074 8.9074 9.6556 9.6556 9.9785 9.9785 10.9920 10.9920 11.6541 11.6541 14.7043 14.7043 20.1424 20.1424 24.1137 24.1137 31.8319 31.8319 occupation numbers 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 k = 0.0000 0.2887-0.4082 ( 373 PWs) bands (ev): 8.3379 8.3379 9.7400 9.7400 9.9914 9.9914 10.9562 10.9562 11.3583 11.3583 13.3201 13.3201 23.0798 23.0798 24.3278 24.3278 33.8203 33.8203 occupation numbers 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 k = 0.0000 0.2887-0.3062 ( 364 PWs) bands (ev): 7.3223 7.3223 9.7951 9.7951 10.2862 10.2862 10.8176 10.8176 11.2594 11.2594 12.4232 12.4232 23.9362 23.9362 27.5287 27.5287 36.0251 36.0251 occupation numbers 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 k = 0.0000 0.2887-0.2041 ( 366 PWs) bands (ev): 6.3707 6.3707 9.9420 9.9420 10.4503 10.4503 10.6705 10.6705 11.3346 11.3346 11.8246 11.8246 24.6875 24.6875 31.5876 31.5876 36.5442 36.5442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 359 PWs) bands (ev): 7.0008 7.0008 10.2141 10.2141 10.3811 10.3811 10.5607 10.5607 11.6621 11.6621 11.7554 11.7554 22.0696 22.0696 34.6214 34.6214 35.6449 35.6449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0340 ( 364 PWs) bands (ev): 6.7879 6.7879 9.9424 9.9424 10.4059 10.4059 10.6432 10.6432 11.6230 11.6230 11.7892 11.7892 23.4271 23.4271 33.2996 33.2996 33.6846 33.6846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 366 PWs) bands (ev): 6.8980 6.8980 9.6224 9.6224 10.4072 10.4072 10.9037 10.9037 11.6669 11.6669 11.8370 11.8370 25.1582 25.1582 31.1544 31.1544 31.9159 31.9159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1701 ( 359 PWs) bands (ev): 7.2575 7.2575 9.3442 9.3442 10.6195 10.6195 11.2777 11.2777 11.6533 11.6533 11.8509 11.8509 27.1268 27.1268 29.3652 29.3652 29.4976 29.4976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 355 PWs) bands (ev): 7.7149 7.7149 9.1224 9.1224 11.2136 11.2136 11.6002 11.6002 11.6514 11.6514 11.8668 11.8668 26.9795 26.9795 28.1287 28.1287 28.3012 28.3012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3742 ( 366 PWs) bands (ev): 8.1369 8.1369 9.0033 9.0033 11.2150 11.2150 11.6662 11.6662 12.0207 12.0207 12.7277 12.7277 24.9106 24.9106 25.6621 25.6621 27.6190 27.6190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5507 0.5507 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 368 PWs) bands (ev): 8.5003 8.5003 9.0175 9.0175 10.9216 10.9216 11.5700 11.5700 12.1049 12.1049 14.6016 14.6016 22.2723 22.2723 23.3673 23.3673 27.7182 27.7182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.6464 ( 368 PWs) bands (ev): 8.8469 8.8469 9.1281 9.1281 10.5557 10.5557 11.4384 11.4384 11.9951 11.9951 16.9021 16.9021 19.2995 19.2995 22.2240 22.2240 28.5177 28.5177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8893 0.8893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 375 PWs) bands (ev): 9.1464 9.1464 9.2850 9.2850 10.1571 10.1571 11.2563 11.2563 11.7926 11.7926 16.6869 16.6869 19.2731 19.2731 22.0293 22.0293 29.9308 29.9308 occupation numbers 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 k = 0.0000 0.3849-0.4423 ( 369 PWs) bands (ev): 8.9074 8.9074 9.6556 9.6556 9.9785 9.9785 10.9920 10.9920 11.6541 11.6541 14.7043 14.7043 20.1424 20.1424 24.1137 24.1137 31.8319 31.8319 occupation numbers 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 k = 0.0000 0.3849-0.3402 ( 365 PWs) bands (ev): 8.2329 8.2329 9.9984 9.9984 10.1346 10.1346 10.7156 10.7156 11.6178 11.6178 13.2274 13.2274 20.4853 20.4853 27.5449 27.5449 34.0897 34.0897 occupation numbers 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 k = 0.0000 0.3849-0.2381 ( 364 PWs) bands (ev): 7.5193 7.5193 10.2152 10.2152 10.3318 10.3318 10.5517 10.5517 11.6446 11.6446 12.2203 12.2203 21.0953 21.0953 31.3992 31.3992 35.3714 35.3714 occupation numbers 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 k = 0.0000 0.4811-0.1701 ( 362 PWs) bands (ev): 7.7924 7.7924 10.2910 10.2910 10.4582 10.4582 11.1053 11.1053 11.8945 11.8945 11.9796 11.9796 18.9692 18.9692 34.0731 34.0731 35.4293 35.4293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9617 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.0680 ( 365 PWs) bands (ev): 7.7723 7.7723 10.2364 10.2364 10.4064 10.4064 10.5563 10.5563 11.9611 11.9611 12.2273 12.2273 20.0320 20.0320 32.9968 32.9968 33.2719 33.2719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9899 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811 0.0340 ( 370 PWs) bands (ev): 7.9502 7.9502 9.6845 9.6845 10.2471 10.2471 10.8183 10.8183 11.9968 11.9968 12.5653 12.5653 21.5334 21.5334 30.3721 30.3721 31.0074 31.0074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8765 0.8765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811 0.1361 ( 364 PWs) bands (ev): 8.1184 8.1184 9.2755 9.2755 10.4405 10.4405 11.2296 11.2296 12.0177 12.0177 12.7296 12.7296 23.4521 23.4521 27.5167 27.5167 29.0752 29.0752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6042 0.6042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811 0.2381 ( 366 PWs) bands (ev): 8.1369 8.1369 9.0033 9.0033 11.2150 11.2150 11.6662 11.6662 12.0207 12.0207 12.7277 12.7277 24.9106 24.9106 25.6621 25.6621 27.6190 27.6190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5508 0.5508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811 0.3402 ( 359 PWs) bands (ev): 8.1514 8.1514 8.8371 8.8371 11.9275 11.9275 11.9723 11.9723 12.1132 12.1132 13.0439 13.0439 22.9034 22.9034 26.6749 26.6749 26.8543 26.8543 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9773 0.9773 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.7825 ( 364 PWs) bands (ev): 8.2681 8.2681 8.8114 8.8114 11.7400 11.7400 11.9048 11.9048 12.1609 12.1609 14.5690 14.5690 21.4737 21.4737 24.7513 24.7513 26.6347 26.6347 occupation numbers 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 k = 0.0000 0.4811-0.6804 ( 365 PWs) bands (ev): 8.5101 8.5101 8.9284 8.9284 11.1749 11.1749 11.7441 11.7441 12.0950 12.0950 16.1844 16.1844 20.9306 20.9306 21.9697 21.9697 27.2446 27.2446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.5784 ( 368 PWs) bands (ev): 8.8469 8.8469 9.1281 9.1281 10.5557 10.5557 11.4385 11.4385 11.9951 11.9951 16.9021 16.9021 19.2995 19.2995 22.2240 22.2240 28.5177 28.5177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8893 0.8893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.4763 ( 371 PWs) bands (ev): 8.9387 8.9387 9.4378 9.4378 10.2364 10.2364 11.0432 11.0432 11.9343 11.9343 16.0852 16.0852 18.0141 18.0141 24.7811 24.7811 30.3125 30.3125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.3742 ( 370 PWs) bands (ev): 8.5140 8.5140 9.8990 9.8990 10.4291 10.4291 10.6952 10.6952 11.9088 11.9088 14.3694 14.3694 17.9541 17.9541 28.0487 28.0487 32.4869 32.4869 occupation numbers 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 k = 0.0000 0.4811-0.2722 ( 368 PWs) bands (ev): 8.0594 8.0594 10.2222 10.2222 10.4613 10.4613 10.8976 10.8976 11.9110 11.9110 12.8385 12.8385 18.2950 18.2950 31.6230 31.6230 34.5919 34.5919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 368 PWs) bands (ev): 7.9848 7.9848 10.2547 10.2547 10.4183 10.4183 11.9188 11.9188 11.9809 11.9809 12.0675 12.0675 17.4888 17.4888 33.8719 33.8719 35.3750 35.3750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9581 0.9581 0.0378 0.0378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3062 ( 370 PWs) bands (ev): 8.1146 8.1146 10.1955 10.1955 10.4558 10.4558 11.0033 11.0033 12.0297 12.0297 13.0232 13.0232 17.7367 17.7367 32.2259 32.2259 33.7666 33.7666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3863 0.3863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 368 PWs) bands (ev): 8.4451 8.4451 9.8263 9.8263 10.3633 10.3633 10.7348 10.7348 12.0471 12.0471 13.8966 13.8966 18.5837 18.5837 29.0188 29.0188 31.4426 31.4426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1494 0.1494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 366 PWs) bands (ev): 8.6807 8.6807 9.3303 9.3303 10.3290 10.3290 11.1309 11.1309 12.0724 12.0724 14.4107 14.4107 20.1443 20.1443 25.9403 25.9403 29.3699 29.3699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0266 0.0266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 368 PWs) bands (ev): 8.5003 8.5003 9.0175 9.0175 10.9216 10.9216 11.5700 11.5700 12.1049 12.1049 14.6016 14.6016 22.2723 22.2723 23.3673 23.3673 27.7182 27.7182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.7144 ( 364 PWs) bands (ev): 8.2681 8.2681 8.8114 8.8114 11.7400 11.7400 11.9048 11.9048 12.1609 12.1609 14.5690 14.5690 21.4737 21.4737 24.7513 24.7513 26.6347 26.6347 occupation numbers 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 k = 0.0000-0.5774-0.4082 ( 360 PWs) bands (ev): 8.1816 8.1816 8.7347 8.7347 11.9848 11.9848 12.1366 12.1366 12.2622 12.2622 14.4848 14.4848 20.7866 20.7866 26.1593 26.1593 26.3397 26.3397 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9450 0.9450 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.1021 ( 357 PWs) bands (ev): 4.5299 4.5299 10.1042 10.1042 10.5090 10.5090 10.6484 10.6484 11.1775 11.1775 11.4524 11.4524 31.4790 31.4790 34.7527 34.7527 34.9373 34.9373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.0000 ( 353 PWs) bands (ev): 4.2843 4.2843 10.1885 10.1885 10.4475 10.4475 10.5867 10.5867 11.2418 11.2418 11.4126 11.4126 32.5093 32.5093 33.5246 33.5246 37.6097 37.6097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443 0.2041 ( 362 PWs) bands (ev): 5.2436 5.2436 9.9342 9.9342 10.5699 10.5699 10.7868 10.7868 11.0959 11.0959 11.5794 11.5794 30.1238 30.1238 30.8270 30.8270 36.5556 36.5556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443 0.3062 ( 365 PWs) bands (ev): 6.3318 6.3318 9.7853 9.7853 10.4506 10.4506 10.8511 10.8511 11.2383 11.2383 11.8714 11.8714 26.3145 26.3145 29.8038 29.8038 34.9333 34.9333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443 0.4082 ( 363 PWs) bands (ev): 7.5185 7.5185 9.8162 9.8162 10.2635 10.2635 10.7582 10.7582 11.6031 11.6031 12.3611 12.3611 22.5509 22.5509 29.4947 29.4947 33.1384 33.1384 occupation numbers 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 k = 0.0833 0.1443-0.7144 ( 370 PWs) bands (ev): 8.2404 8.2404 10.0051 10.0051 10.3143 10.3143 10.6706 10.6706 11.8926 11.8926 13.2478 13.2478 19.3366 19.3366 29.6314 29.6314 31.6399 31.6399 occupation numbers 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 k = 0.0833 0.1443-0.6124 ( 374 PWs) bands (ev): 8.4049 8.4049 9.9770 9.9770 10.5300 10.5300 10.6654 10.6654 11.9856 11.9856 14.1279 14.1279 17.6343 17.6343 29.9724 29.9724 30.8292 30.8292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9417 0.9417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.1361 ( 362 PWs) bands (ev): 5.5395 5.5395 9.9490 9.9490 10.5216 10.5216 10.7153 10.7153 11.2643 11.2643 11.5668 11.5668 27.3201 27.3201 33.8116 33.8116 34.3075 34.3075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.0340 ( 360 PWs) bands (ev): 5.1629 5.1629 10.0249 10.0249 10.5110 10.5110 10.7012 10.7012 11.1709 11.1709 11.5464 11.5464 28.6897 28.6897 32.1699 32.1699 37.6629 37.6629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.0680 ( 362 PWs) bands (ev): 5.2436 5.2436 9.9342 9.9342 10.5699 10.5699 10.7868 10.7868 11.0959 11.0959 11.5794 11.5794 30.1238 30.1238 30.8270 30.8270 36.5556 36.5560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.1701 ( 357 PWs) bands (ev): 5.7681 5.7681 9.7484 9.7484 10.6305 10.6305 10.9066 10.9066 11.1545 11.1545 11.6311 11.6311 29.1449 29.1449 31.8690 31.8690 33.1291 33.1292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.2722 ( 360 PWs) bands (ev): 6.6585 6.6585 9.5627 9.5627 10.4866 10.4866 11.1534 11.1534 11.2740 11.2740 11.8663 11.8663 28.0015 28.0015 28.5360 28.5360 32.1158 32.1158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.3742 ( 364 PWs) bands (ev): 7.7089 7.7089 9.4666 9.4666 10.2575 10.2575 11.1475 11.1475 11.6410 11.6410 12.4413 12.4413 24.3823 24.3823 27.8353 27.8353 30.1102 30.1102 occupation numbers 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 k = 0.0833 0.2406-0.7485 ( 367 PWs) bands (ev): 8.5067 8.5067 9.5216 9.5216 10.1255 10.1255 11.0371 11.0371 11.9276 11.9276 13.5979 13.5979 20.9071 20.9071 27.7541 27.7541 28.5079 28.5079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.6464 ( 371 PWs) bands (ev): 8.8146 8.8146 9.5726 9.5726 10.2082 10.2082 10.9385 10.9385 11.9807 11.9807 15.2501 15.2501 18.2104 18.2104 26.9343 26.9343 28.5796 28.5796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9587 0.9587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.5443 ( 372 PWs) bands (ev): 8.8088 8.8088 9.6593 9.6593 10.1095 10.1095 10.9214 10.9214 11.8421 11.8421 14.7939 14.7939 18.9649 18.9649 26.0954 26.0954 29.6258 29.6258 occupation numbers 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 k = 0.0833 0.2406-0.4423 ( 366 PWs) bands (ev): 8.3859 8.3859 9.6971 9.6971 9.9799 9.9799 10.9932 10.9932 11.5493 11.5493 13.3542 13.3542 22.0348 22.0348 25.7389 25.7389 31.1261 31.1261 occupation numbers 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 k = 0.0833 0.2406-0.3402 ( 360 PWs) bands (ev): 7.4019 7.4019 9.6577 9.6577 10.2273 10.2273 11.0740 11.0740 11.2107 11.2107 12.4486 12.4486 25.3543 25.3543 26.1863 26.1863 32.9867 32.9867 occupation numbers 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 k = 0.0833 0.2406-0.2381 ( 365 PWs) bands (ev): 6.3318 6.3318 9.7853 9.7853 10.4506 10.4506 10.8511 10.8511 11.2383 11.2383 11.8714 11.8714 26.3145 26.3145 29.8038 29.8038 34.9333 34.9333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.1701 ( 364 PWs) bands (ev): 6.7879 6.7879 9.9424 9.9424 10.4059 10.4059 10.6432 10.6432 11.6230 11.6230 11.7892 11.7892 23.4271 23.4271 33.2996 33.2996 33.6846 33.6846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.0680 ( 366 PWs) bands (ev): 6.3707 6.3707 9.9420 9.9420 10.4503 10.4503 10.6705 10.6705 11.3346 11.3346 11.8246 11.8246 24.6875 24.6875 31.5876 31.5876 36.5442 36.5442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.0340 ( 365 PWs) bands (ev): 6.3318 6.3318 9.7853 9.7853 10.4506 10.4506 10.8511 10.8511 11.2383 11.2383 11.8714 11.8714 26.3145 26.3145 29.8038 29.8038 34.9333 34.9333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.1361 ( 360 PWs) bands (ev): 6.6585 6.6585 9.5627 9.5627 10.4866 10.4866 11.1534 11.1534 11.2740 11.2740 11.8663 11.8663 28.0015 28.0015 28.5360 28.5360 32.1158 32.1158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.2381 ( 359 PWs) bands (ev): 7.2575 7.2575 9.3442 9.3442 10.6195 10.6195 11.2777 11.2777 11.6533 11.6533 11.8509 11.8509 27.1268 27.1268 29.3652 29.3652 29.4976 29.4976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.3402 ( 363 PWs) bands (ev): 7.9417 7.9417 9.1970 9.1970 10.6161 10.6161 11.6128 11.6128 11.6764 11.6764 12.4522 12.4522 26.2329 26.2329 26.6154 26.6154 27.4795 27.4795 occupation numbers 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 k = 0.0833 0.3368-0.7825 ( 366 PWs) bands (ev): 8.5032 8.5032 9.1756 9.1756 10.4646 10.4646 11.4987 11.4987 11.9611 11.9611 13.8066 13.8066 22.9422 22.9422 25.4148 25.4148 26.5063 26.5063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9899 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.6804 ( 370 PWs) bands (ev): 8.8901 8.8901 9.2419 9.2419 10.2921 10.2921 11.3325 11.3325 12.0280 12.0280 15.8372 15.8372 19.7984 19.7984 24.0162 24.0162 26.9196 26.9196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4169 0.4169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.5784 ( 372 PWs) bands (ev): 9.1961 9.1961 9.2906 9.2906 10.0621 10.0621 11.2082 11.2082 11.8963 11.8963 16.7806 16.7806 18.7559 18.7559 23.0719 23.0719 27.9077 27.9077 occupation numbers 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 k = 0.0833 0.3368-0.4763 ( 371 PWs) bands (ev): 9.0499 9.0499 9.6004 9.6004 9.7715 9.7715 11.1473 11.1473 11.6673 11.6673 14.8213 14.8213 21.2444 21.2444 23.0486 23.0486 29.3409 29.3409 occupation numbers 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 k = 0.0833 0.3368-0.3742 ( 366 PWs) bands (ev): 8.3859 8.3859 9.6971 9.6971 9.9799 9.9799 10.9932 10.9932 11.5493 11.5493 13.3542 13.3542 22.0348 22.0348 25.7389 25.7389 31.1261 31.1261 occupation numbers 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 k = 0.0833 0.3368-0.2722 ( 363 PWs) bands (ev): 7.5185 7.5185 9.8162 9.8162 10.2635 10.2635 10.7582 10.7582 11.6031 11.6031 12.3611 12.3611 22.5509 22.5509 29.4947 29.4947 33.1383 33.1384 occupation numbers 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 k = 0.0833 0.4330-0.2041 ( 365 PWs) bands (ev): 7.7723 7.7723 10.2364 10.2364 10.4064 10.4064 10.5563 10.5563 11.9611 11.9611 12.2273 12.2273 20.0320 20.0320 32.9967 32.9968 33.2719 33.2719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9899 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.1021 ( 364 PWs) bands (ev): 7.5193 7.5193 10.2152 10.2152 10.3318 10.3318 10.5517 10.5517 11.6446 11.6446 12.2203 12.2203 21.0953 21.0953 31.3992 31.3992 35.3714 35.3714 occupation numbers 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 k = 0.0833 0.4330-0.0000 ( 363 PWs) bands (ev): 7.5185 7.5185 9.8162 9.8162 10.2635 10.2635 10.7582 10.7582 11.6031 11.6031 12.3611 12.3611 22.5509 22.5509 29.4947 29.4947 33.1384 33.1384 occupation numbers 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 k = 0.0833 0.4330 0.1021 ( 364 PWs) bands (ev): 7.7089 7.7089 9.4666 9.4666 10.2575 10.2575 11.1476 11.1476 11.6410 11.6410 12.4413 12.4413 24.3823 24.3823 27.8353 27.8353 30.1102 30.1102 occupation numbers 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 k = 0.0833 0.4330 0.2041 ( 363 PWs) bands (ev): 7.9417 7.9417 9.1970 9.1970 10.6161 10.6161 11.6128 11.6128 11.6764 11.6764 12.4522 12.4522 26.2329 26.2329 26.6154 26.6154 27.4795 27.4795 occupation numbers 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 k = 0.0833 0.4330 0.3062 ( 366 PWs) bands (ev): 8.1369 8.1369 9.0033 9.0033 11.2150 11.2150 11.6662 11.6662 12.0207 12.0207 12.7277 12.7277 24.9106 24.9106 25.6621 25.6621 27.6190 27.6190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5508 0.5508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.8165 ( 361 PWs) bands (ev): 8.3379 8.3379 8.9355 8.9355 11.2136 11.2136 11.8513 11.8513 12.0386 12.0386 14.0126 14.0126 23.0941 23.0941 25.0248 25.0248 25.6033 25.6033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2478 0.2478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.7144 ( 368 PWs) bands (ev): 8.5852 8.5852 9.0111 9.0111 10.8901 10.8901 11.6704 11.6704 12.1251 12.1251 15.9301 15.9301 21.6927 21.6927 22.2598 22.2598 25.6714 25.6714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.6124 ( 372 PWs) bands (ev): 8.8957 8.8957 9.1760 9.1760 10.4379 10.4379 11.4532 11.4532 12.0355 12.0355 17.8514 17.8514 19.2564 19.2564 21.5004 21.5004 26.5503 26.5503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2917 0.2917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.5103 ( 372 PWs) bands (ev): 9.1961 9.1961 9.2906 9.2906 10.0621 10.0621 11.2082 11.2082 11.8963 11.8963 16.7806 16.7806 18.7559 18.7559 23.0719 23.0719 27.9077 27.9077 occupation numbers 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 k = 0.0833 0.4330-0.4082 ( 372 PWs) bands (ev): 8.8088 8.8088 9.6593 9.6593 10.1095 10.1095 10.9214 10.9214 11.8421 11.8421 14.7939 14.7939 18.9649 18.9649 26.0954 26.0954 29.6258 29.6258 occupation numbers 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 k = 0.0833 0.4330-0.3062 ( 370 PWs) bands (ev): 8.2404 8.2404 10.0051 10.0051 10.3143 10.3143 10.6706 10.6706 11.8926 11.8926 13.2478 13.2478 19.3366 19.3366 29.6314 29.6314 31.6399 31.6399 occupation numbers 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 k = 0.0833-0.6255 0.1701 ( 370 PWs) bands (ev): 8.1146 8.1146 10.1955 10.1955 10.4558 10.4558 11.0033 11.0033 12.0297 12.0297 13.0232 13.0232 17.7367 17.7367 32.2259 32.2259 33.7666 33.7666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3863 0.3863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.2722 ( 368 PWs) bands (ev): 8.0594 8.0594 10.2222 10.2222 10.4613 10.4613 10.8976 10.8976 11.9110 11.9110 12.8385 12.8385 18.2950 18.2950 31.6230 31.6230 34.5918 34.5919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.3742 ( 370 PWs) bands (ev): 8.2404 8.2404 10.0051 10.0051 10.3143 10.3143 10.6706 10.6706 11.8926 11.8926 13.2478 13.2478 19.3366 19.3366 29.6314 29.6314 31.6399 31.6399 occupation numbers 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 k = 0.0833-0.6255 0.4763 ( 367 PWs) bands (ev): 8.5067 8.5067 9.5216 9.5216 10.1255 10.1255 11.0371 11.0371 11.9276 11.9276 13.5979 13.5979 20.9071 20.9071 27.7541 27.7541 28.5079 28.5079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.5784 ( 366 PWs) bands (ev): 8.5032 8.5032 9.1756 9.1756 10.4646 10.4646 11.4987 11.4987 11.9611 11.9611 13.8066 13.8066 22.9422 22.9422 25.4148 25.4148 26.5063 26.5063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9899 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.6804 ( 361 PWs) bands (ev): 8.3379 8.3379 8.9355 8.9355 11.2136 11.2136 11.8513 11.8513 12.0386 12.0386 14.0126 14.0126 23.0941 23.0941 25.0248 25.0248 25.6033 25.6033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2478 0.2478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255-0.4423 ( 364 PWs) bands (ev): 8.2681 8.2681 8.8114 8.8114 11.7400 11.7400 11.9048 11.9048 12.1609 12.1609 14.5690 14.5690 21.4737 21.4737 24.7513 24.7513 26.6347 26.6347 occupation numbers 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 k = 0.0833-0.6255-0.3402 ( 364 PWs) bands (ev): 8.3522 8.3522 8.8409 8.8409 11.5082 11.5082 11.8642 11.8642 12.2002 12.2002 15.4480 15.4480 20.8852 20.8852 24.5818 24.5818 25.1577 25.1577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255-0.2381 ( 368 PWs) bands (ev): 8.5852 8.5852 9.0111 9.0111 10.8901 10.8901 11.6704 11.6704 12.1251 12.1251 15.9301 15.9301 21.6927 21.6927 22.2598 22.2598 25.6714 25.6714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255-0.1361 ( 370 PWs) bands (ev): 8.8901 8.8901 9.2419 9.2419 10.2921 10.2921 11.3325 11.3325 12.0280 12.0280 15.8372 15.8372 19.7984 19.7984 24.0162 24.0162 26.9196 26.9196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4169 0.4169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255-0.0340 ( 371 PWs) bands (ev): 8.8146 8.8146 9.5726 9.5726 10.2082 10.2082 10.9385 10.9385 11.9807 11.9807 15.2501 15.2501 18.2104 18.2104 26.9343 26.9343 28.5796 28.5796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9587 0.9587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833-0.6255 0.0680 ( 374 PWs) bands (ev): 8.4049 8.4049 9.9770 9.9770 10.5300 10.5300 10.6654 10.6654 11.9856 11.9856 14.1279 14.1279 17.6343 17.6343 29.9724 29.9724 30.8292 30.8292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9417 0.9417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 366 PWs) bands (ev): 6.8980 6.8980 9.6224 9.6224 10.4072 10.4072 10.9037 10.9037 11.6669 11.6669 11.8370 11.8370 25.1582 25.1582 31.1544 31.1544 31.9159 31.9159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.1021 ( 365 PWs) bands (ev): 6.3318 6.3318 9.7853 9.7853 10.4506 10.4506 10.8511 10.8511 11.2383 11.2383 11.8714 11.8714 26.3145 26.3145 29.8038 29.8038 34.9333 34.9333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 369 PWs) bands (ev): 6.1317 6.1317 9.8562 9.8562 10.4668 10.4668 10.8886 10.8886 11.0154 11.0154 11.8991 11.8991 27.5383 27.5383 28.2611 28.2611 37.7509 37.7510 occupation numbers 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 k = 0.1667 0.2887 0.3062 ( 364 PWs) bands (ev): 7.7089 7.7089 9.4666 9.4666 10.2575 10.2575 11.1476 11.1476 11.6410 11.6410 12.4413 12.4413 24.3823 24.3823 27.8353 27.8353 30.1102 30.1102 occupation numbers 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 k = 0.1667 0.2887-0.8165 ( 367 PWs) bands (ev): 8.5156 8.5156 9.4186 9.4186 10.0145 10.0145 11.3818 11.3818 11.6319 11.6319 13.5006 13.5006 23.6063 23.6063 24.6466 24.6466 28.1122 28.1122 occupation numbers 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 k = 0.1667 0.2887-0.7144 ( 371 PWs) bands (ev): 9.0131 9.0131 9.4590 9.4590 9.8759 9.8759 11.2587 11.2587 11.8849 11.8849 15.1523 15.1523 20.6324 20.6324 24.4958 24.4958 26.4923 26.4923 occupation numbers 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 k = 0.1667 0.2887-0.6124 ( 370 PWs) bands (ev): 9.2471 9.2471 9.3073 9.3073 9.9559 9.9559 11.1751 11.1751 11.9838 11.9838 16.9079 16.9079 18.3266 18.3266 25.0166 25.0166 25.4843 25.4843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9487 0.9487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.2381 ( 370 PWs) bands (ev): 7.9502 7.9502 9.6845 9.6845 10.2471 10.2471 10.8183 10.8183 11.9968 11.9968 12.5653 12.5653 21.5334 21.5334 30.3721 30.3721 31.0074 31.0074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8765 0.8765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.1361 ( 363 PWs) bands (ev): 7.5185 7.5185 9.8162 9.8162 10.2635 10.2635 10.7582 10.7582 11.6031 11.6031 12.3611 12.3611 22.5509 22.5509 29.4947 29.4947 33.1383 33.1384 occupation numbers 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 k = 0.1667 0.3849-0.0340 ( 364 PWs) bands (ev): 7.3223 7.3223 9.7951 9.7951 10.2862 10.2862 10.8176 10.8176 11.2594 11.2594 12.4232 12.4232 23.9362 23.9362 27.5287 27.5287 36.0251 36.0251 occupation numbers 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 k = 0.1667 0.3849 0.0680 ( 360 PWs) bands (ev): 7.4019 7.4019 9.6577 9.6577 10.2273 10.2273 11.0740 11.0740 11.2107 11.2107 12.4486 12.4486 25.3543 25.3543 26.1863 26.1863 32.9867 32.9867 occupation numbers 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 k = 0.1667 0.3849 0.1701 ( 364 PWs) bands (ev): 7.7089 7.7089 9.4666 9.4666 10.2575 10.2575 11.1476 11.1476 11.6410 11.6410 12.4413 12.4413 24.3823 24.3823 27.8353 27.8353 30.1102 30.1102 occupation numbers 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 k = 0.1667 0.3849 0.2722 ( 364 PWs) bands (ev): 8.1184 8.1184 9.2755 9.2755 10.4405 10.4405 11.2296 11.2296 12.0177 12.0177 12.7296 12.7296 23.4521 23.4521 27.5167 27.5167 29.0752 29.0752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6042 0.6042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.8505 ( 366 PWs) bands (ev): 8.5032 8.5032 9.1756 9.1756 10.4646 10.4646 11.4987 11.4987 11.9611 11.9611 13.8066 13.8066 22.9422 22.9422 25.4148 25.4148 26.5063 26.5063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9899 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.7485 ( 371 PWs) bands (ev): 8.7929 8.7929 9.2347 9.2347 10.2938 10.2938 11.5287 11.5287 12.0266 12.0266 15.5062 15.5062 22.4211 22.4211 23.4703 23.4703 24.0238 24.0238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4416 0.4416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.6464 ( 373 PWs) bands (ev): 8.9990 8.9990 9.4002 9.4002 10.0537 10.0537 11.3491 11.3491 12.1122 12.1122 17.7072 17.7072 19.8211 19.8211 22.5425 22.5425 23.9383 23.9383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.5443 ( 376 PWs) bands (ev): 9.1345 9.1345 9.5822 9.5822 9.7488 9.7488 11.2825 11.2825 12.0241 12.0241 17.2165 17.2165 19.9825 19.9825 22.2962 22.2962 24.9800 24.9800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4876 0.4876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.4423 ( 371 PWs) bands (ev): 9.0131 9.0131 9.4590 9.4590 9.8759 9.8759 11.2587 11.2587 11.8849 11.8849 15.1523 15.1523 20.6324 20.6324 24.4958 24.4958 26.4923 26.4923 occupation numbers 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 k = 0.1667 0.3849-0.3402 ( 367 PWs) bands (ev): 8.5067 8.5067 9.5216 9.5216 10.1255 10.1255 11.0371 11.0371 11.9276 11.9276 13.5979 13.5979 20.9071 20.9071 27.7541 27.7541 28.5079 28.5079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 368 PWs) bands (ev): 8.4451 8.4451 9.8263 9.8263 10.3633 10.3633 10.7348 10.7348 12.0471 12.0471 13.8966 13.8966 18.5837 18.5837 29.0188 29.0188 31.4426 31.4426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1494 0.1494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.2381 ( 370 PWs) bands (ev): 8.2404 8.2404 10.0051 10.0051 10.3143 10.3143 10.6706 10.6706 11.8926 11.8926 13.2477 13.2477 19.3366 19.3366 29.6314 29.6314 31.6399 31.6399 occupation numbers 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 k = 0.1667-0.6736 0.3402 ( 365 PWs) bands (ev): 8.2329 8.2329 9.9984 9.9984 10.1346 10.1346 10.7156 10.7156 11.6178 11.6178 13.2274 13.2274 20.4853 20.4853 27.5449 27.5449 34.0897 34.0897 occupation numbers 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 k = 0.1667-0.6736 0.4423 ( 366 PWs) bands (ev): 8.3858 8.3858 9.6971 9.6971 9.9799 9.9799 10.9932 10.9932 11.5493 11.5493 13.3542 13.3542 22.0348 22.0348 25.7389 25.7389 31.1261 31.1261 occupation numbers 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 k = 0.1667-0.6736 0.5443 ( 367 PWs) bands (ev): 8.5156 8.5156 9.4186 9.4186 10.0145 10.0145 11.3818 11.3818 11.6319 11.6319 13.5006 13.5006 23.6063 23.6063 24.6466 24.6466 28.1122 28.1122 occupation numbers 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 k = 0.1667-0.6736 0.6464 ( 366 PWs) bands (ev): 8.5032 8.5032 9.1756 9.1756 10.4646 10.4646 11.4987 11.4987 11.9611 11.9611 13.8066 13.8066 22.9422 22.9422 25.4148 25.4148 26.5063 26.5063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9899 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 368 PWs) bands (ev): 8.5003 8.5003 9.0175 9.0175 10.9216 10.9216 11.5700 11.5700 12.1049 12.1049 14.6016 14.6016 22.2723 22.2723 23.3673 23.3673 27.7182 27.7182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.3742 ( 368 PWs) bands (ev): 8.5852 8.5852 9.0111 9.0111 10.8901 10.8901 11.6704 11.6704 12.1251 12.1251 15.9301 15.9301 21.6927 21.6927 22.2598 22.2598 25.6714 25.6714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 374 PWs) bands (ev): 8.7566 8.7566 9.1667 9.1667 10.5296 10.5296 11.5201 11.5201 12.1930 12.1930 17.2988 17.2988 21.2184 21.2184 21.9953 21.9953 23.4248 23.4248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.1701 ( 373 PWs) bands (ev): 8.9990 8.9990 9.4002 9.4002 10.0537 10.0537 11.3491 11.3491 12.1122 12.1122 17.7072 17.7072 19.8211 19.8211 22.5425 22.5425 23.9383 23.9383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 370 PWs) bands (ev): 9.2471 9.2471 9.3073 9.3073 9.9559 9.9559 11.1751 11.1751 11.9838 11.9838 16.9079 16.9079 18.3266 18.3266 25.0166 25.0166 25.4843 25.4843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9487 0.9487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.0340 ( 371 PWs) bands (ev): 8.8146 8.8146 9.5726 9.5726 10.2082 10.2082 10.9385 10.9385 11.9807 11.9807 15.2501 15.2501 18.2104 18.2104 26.9343 26.9343 28.5796 28.5796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9587 0.9587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774 0.1021 ( 370 PWs) bands (ev): 8.5140 8.5140 9.8990 9.8990 10.4291 10.4291 10.6952 10.6952 11.9088 11.9088 14.3694 14.3694 17.9541 17.9541 28.0487 28.0487 32.4869 32.4869 occupation numbers 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 k = 0.1667-0.5774 0.2041 ( 374 PWs) bands (ev): 8.4049 8.4049 9.9771 9.9771 10.5300 10.5300 10.6654 10.6654 11.9856 11.9856 14.1279 14.1279 17.6343 17.6343 29.9724 29.9724 30.8292 30.8292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9417 0.9417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774 0.4082 ( 372 PWs) bands (ev): 8.8088 8.8088 9.6593 9.6593 10.1095 10.1095 10.9214 10.9214 11.8421 11.8421 14.7939 14.7939 18.9649 18.9649 26.0954 26.0954 29.6258 29.6258 occupation numbers 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 k = 0.1667-0.5774 0.5103 ( 371 PWs) bands (ev): 9.0131 9.0131 9.4590 9.4590 9.8759 9.8759 11.2587 11.2587 11.8849 11.8849 15.1523 15.1523 20.6324 20.6324 24.4958 24.4958 26.4923 26.4923 occupation numbers 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 k = 0.1667-0.5774 0.6124 ( 371 PWs) bands (ev): 8.7929 8.7929 9.2347 9.2347 10.2938 10.2938 11.5287 11.5287 12.0266 12.0266 15.5062 15.5062 22.4211 22.4211 23.4703 23.4703 24.0238 24.0238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4416 0.4416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774-0.5103 ( 368 PWs) bands (ev): 8.5852 8.5852 9.0111 9.0111 10.8901 10.8901 11.6704 11.6704 12.1251 12.1251 15.9301 15.9301 21.6927 21.6927 22.2598 22.2598 25.6714 25.6714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5774-0.4082 ( 365 PWs) bands (ev): 8.5101 8.5101 8.9284 8.9284 11.1749 11.1749 11.7441 11.7441 12.0950 12.0950 16.1844 16.1844 20.9306 20.9306 21.9697 21.9697 27.2446 27.2446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 366 PWs) bands (ev): 8.6807 8.6807 9.3303 9.3303 10.3290 10.3290 11.1309 11.1309 12.0724 12.0724 14.4107 14.4107 20.1443 20.1443 25.9403 25.9403 29.3699 29.3699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0266 0.0266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2041 ( 367 PWs) bands (ev): 8.5067 8.5067 9.5216 9.5216 10.1255 10.1255 11.0371 11.0371 11.9276 11.9276 13.5979 13.5979 20.9071 20.9071 27.7541 27.7541 28.5079 28.5079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.3062 ( 366 PWs) bands (ev): 8.3859 8.3859 9.6971 9.6971 9.9799 9.9799 10.9932 10.9932 11.5493 11.5493 13.3542 13.3542 22.0348 22.0348 25.7389 25.7389 31.1261 31.1261 occupation numbers 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 k = 0.2500-0.7217 0.4082 ( 373 PWs) bands (ev): 8.3379 8.3379 9.7400 9.7400 9.9914 9.9914 10.9562 10.9562 11.3583 11.3583 13.3201 13.3201 23.0798 23.0798 24.3278 24.3278 33.8203 33.8204 occupation numbers 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 k = 0.2500-0.7217-0.4082 ( 370 PWs) bands (ev): 8.8901 8.8901 9.2419 9.2419 10.2921 10.2921 11.3325 11.3325 12.0280 12.0280 15.8372 15.8372 19.7984 19.7984 24.0162 24.0162 26.9196 26.9196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4169 0.4169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3062 ( 373 PWs) bands (ev): 8.9990 8.9990 9.4002 9.4002 10.0537 10.0537 11.3491 11.3491 12.1122 12.1122 17.7072 17.7072 19.8211 19.8211 22.5425 22.5425 23.9383 23.9383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 380 PWs) bands (ev): 9.0112 9.0112 9.6963 9.6963 9.7601 9.7601 11.2939 11.2939 12.1917 12.1917 19.4645 19.4645 19.5686 19.5686 21.6748 21.6748 22.4230 22.4230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255 0.0680 ( 371 PWs) bands (ev): 8.9387 8.9387 9.4378 9.4378 10.2364 10.2364 11.0432 11.0432 11.9343 11.9343 16.0852 16.0852 18.0141 18.0141 24.7811 24.7811 30.3125 30.3125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255 0.1701 ( 371 PWs) bands (ev): 8.8146 8.8146 9.5726 9.5726 10.2082 10.2082 10.9385 10.9385 11.9807 11.9807 15.2501 15.2501 18.2104 18.2104 26.9343 26.9343 28.5796 28.5796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9587 0.9587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255 0.2722 ( 372 PWs) bands (ev): 8.8088 8.8088 9.6593 9.6593 10.1095 10.1095 10.9214 10.9214 11.8421 11.8421 14.7939 14.7939 18.9649 18.9649 26.0954 26.0954 29.6258 29.6258 occupation numbers 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 k = 0.2500-0.6255 0.3742 ( 369 PWs) bands (ev): 8.9074 8.9074 9.6556 9.6556 9.9785 9.9785 10.9920 10.9920 11.6541 11.6541 14.7043 14.7043 20.1424 20.1424 24.1137 24.1137 31.8319 31.8319 occupation numbers 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 k = 0.2500-0.6255 0.4763 ( 371 PWs) bands (ev): 9.0499 9.0499 9.6004 9.6004 9.7715 9.7715 11.1473 11.1473 11.6673 11.6673 14.8213 14.8213 21.2444 21.2444 23.0486 23.0486 29.3409 29.3409 occupation numbers 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 k = 0.2500-0.6255 0.5784 ( 371 PWs) bands (ev): 9.0131 9.0131 9.4590 9.4590 9.8759 9.8759 11.2587 11.2587 11.8849 11.8849 15.1523 15.1523 20.6324 20.6324 24.4958 24.4958 26.4923 26.4923 occupation numbers 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 k = 0.2500-0.6255-0.5443 ( 370 PWs) bands (ev): 8.8901 8.8901 9.2419 9.2419 10.2921 10.2921 11.3325 11.3325 12.0280 12.0280 15.8372 15.8372 19.7984 19.7984 24.0162 24.0162 26.9196 26.9196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4169 0.4169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255-0.4423 ( 368 PWs) bands (ev): 8.8469 8.8469 9.1281 9.1281 10.5557 10.5557 11.4384 11.4384 11.9951 11.9951 16.9021 16.9021 19.2995 19.2995 22.2240 22.2240 28.5177 28.5177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8893 0.8893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255-0.3402 ( 372 PWs) bands (ev): 8.8957 8.8957 9.1760 9.1760 10.4379 10.4379 11.4532 11.4532 12.0355 12.0355 17.8514 17.8514 19.2564 19.2564 21.5004 21.5004 26.5503 26.5503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2917 0.2917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255-0.2381 ( 373 PWs) bands (ev): 8.9990 8.9990 9.4002 9.4002 10.0537 10.0537 11.3491 11.3491 12.1122 12.1122 17.7072 17.7072 19.8211 19.8211 22.5425 22.5425 23.9383 23.9383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255-0.1361 ( 376 PWs) bands (ev): 9.1345 9.1345 9.5822 9.5822 9.7488 9.7488 11.2825 11.2825 12.0241 12.0241 17.2165 17.2165 19.9825 19.9825 22.2962 22.2962 24.9800 24.9800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4876 0.4876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6255-0.0340 ( 372 PWs) bands (ev): 9.1961 9.1961 9.2906 9.2906 10.0621 10.0621 11.2082 11.2082 11.8963 11.8963 16.7806 16.7806 18.7559 18.7559 23.0719 23.0719 27.9077 27.9077 occupation numbers 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 k = 0.3333-0.5774-0.0000 ( 375 PWs) bands (ev): 9.1464 9.1464 9.2850 9.2850 10.1571 10.1571 11.2563 11.2563 11.7926 11.7926 16.6869 16.6869 19.2731 19.2731 22.0293 22.0293 29.9308 29.9308 occupation numbers 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 k = 0.3333-0.5774 0.1021 ( 372 PWs) bands (ev): 9.1961 9.1961 9.2906 9.2906 10.0621 10.0621 11.2082 11.2082 11.8963 11.8963 16.7806 16.7806 18.7559 18.7559 23.0719 23.0719 27.9077 27.9077 occupation numbers 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 k = 0.3333-0.5774 0.2041 ( 370 PWs) bands (ev): 9.2471 9.2471 9.3073 9.3073 9.9559 9.9559 11.1751 11.1751 11.9838 11.9838 16.9079 16.9079 18.3266 18.3266 25.0166 25.0166 25.4843 25.4843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9487 0.9487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.0234 ev ! total energy = -100.55466866 Ry Harris-Foulkes estimate = -100.55466866 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -13.00771599 Ry hartree contribution = 21.25979196 Ry xc contribution = -41.69158174 Ry ewald contribution = -67.11492944 Ry smearing contrib. (-TS) = -0.00023345 Ry convergence has been achieved in 6 iterations Writing output data file Ni.save init_run : 0.70s CPU 0.80s WALL ( 1 calls) electrons : 17.34s CPU 18.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.59s CPU 0.65s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 14.67s CPU 15.41s WALL ( 7 calls) sum_band : 2.59s CPU 2.66s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.00s CPU 0.00s WALL ( 7 calls) newd : 0.07s CPU 0.07s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 2835 calls) cegterg : 14.42s CPU 14.91s WALL ( 1323 calls) Called by sum_band: sum_band:bec : 1.37s CPU 1.29s WALL ( 1323 calls) addusdens : 0.01s CPU 0.01s WALL ( 7 calls) Called by *egterg: h_psi : 6.63s CPU 6.93s WALL ( 4893 calls) s_psi : 0.18s CPU 0.25s WALL ( 4893 calls) g_psi : 0.01s CPU 0.01s WALL ( 3381 calls) cdiaghg : 6.96s CPU 7.07s WALL ( 4515 calls) cegterg:over : 0.30s CPU 0.33s WALL ( 3381 calls) cegterg:upda : 0.24s CPU 0.28s WALL ( 3381 calls) cegterg:last : 0.16s CPU 0.14s WALL ( 1323 calls) cdiaghg:chol : 0.43s CPU 0.42s WALL ( 4515 calls) cdiaghg:inve : 0.11s CPU 0.10s WALL ( 4515 calls) cdiaghg:para : 0.54s CPU 0.55s WALL ( 9030 calls) Called by h_psi: h_psi:vloc : 5.96s CPU 6.28s WALL ( 4893 calls) h_psi:vnl : 0.65s CPU 0.63s WALL ( 4893 calls) add_vuspsi : 0.34s CPU 0.33s WALL ( 4893 calls) General routines calbec : 0.36s CPU 0.37s WALL ( 6216 calls) fft : 0.01s CPU 0.01s WALL ( 211 calls) ffts : 0.01s CPU 0.00s WALL ( 56 calls) fftw : 6.61s CPU 7.14s WALL ( 295456 calls) interpolate : 0.01s CPU 0.00s WALL ( 56 calls) Parallel routines fft_scatter : 4.42s CPU 4.78s WALL ( 295723 calls) PWSCF : 20.60s CPU 26.29s WALL This run was terminated on: 20:55:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=