Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:19:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 149 55 16 9210 2072 341 Max 150 56 17 9216 2110 346 Sum 5393 2011 607 331701 75243 12369 bravais-lattice index = 14 lattice parameter (alat) = 10.5893 a.u. unit-cell volume = 763.7570 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.589259 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.139777 celldm(5)= -0.139777 celldm(6)= -0.720447 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.720447 0.693510 0.000000 ) a(3) = ( -0.139777 -0.346755 0.927482 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.038841 0.539094 ) b(2) = ( 0.000000 1.441940 0.539094 ) b(3) = ( 0.000000 0.000000 1.078188 ) PseudoPot. # 1 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Be 4.00 9.01220 Be( 1.00) Ti 12.00 47.86700 Ti( 1.00) 4 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 117 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2156375), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4312751), wk = 0.0081633 k( 4) = ( 0.0000000 0.2059914 0.0770134), wk = 0.0081633 k( 5) = ( 0.0000000 0.2059914 0.2926510), wk = 0.0081633 k( 6) = ( 0.0000000 0.2059914 0.5082885), wk = 0.0081633 k( 7) = ( 0.0000000 0.2059914 -0.3542617), wk = 0.0081633 k( 8) = ( 0.0000000 0.2059914 -0.1386241), wk = 0.0081633 k( 9) = ( 0.0000000 0.4119828 0.1540268), wk = 0.0081633 k( 10) = ( 0.0000000 0.4119828 0.3696644), wk = 0.0081633 k( 11) = ( 0.0000000 0.4119828 0.5853019), wk = 0.0081633 k( 12) = ( 0.0000000 0.4119828 -0.2772483), wk = 0.0081633 k( 13) = ( 0.0000000 0.4119828 -0.0616107), wk = 0.0081633 k( 14) = ( 0.0000000 0.6179741 0.2310402), wk = 0.0081633 k( 15) = ( 0.0000000 0.6179741 0.4466778), wk = 0.0081633 k( 16) = ( 0.0000000 0.6179741 0.6623153), wk = 0.0081633 k( 17) = ( 0.0000000 0.6179741 -0.2002349), wk = 0.0081633 k( 18) = ( 0.0000000 0.6179741 0.0154027), wk = 0.0081633 k( 19) = ( 0.1428571 0.1484058 0.0770134), wk = 0.0081633 k( 20) = ( 0.1428571 0.1484058 0.2926510), wk = 0.0081633 k( 21) = ( 0.1428571 0.1484058 0.5082885), wk = 0.0081633 k( 22) = ( 0.1428571 0.1484058 -0.3542617), wk = 0.0081633 k( 23) = ( 0.1428571 0.1484058 -0.1386241), wk = 0.0081633 k( 24) = ( 0.1428571 0.3543972 0.1540268), wk = 0.0081633 k( 25) = ( 0.1428571 0.3543972 0.3696644), wk = 0.0081633 k( 26) = ( 0.1428571 0.3543972 0.5853019), wk = 0.0081633 k( 27) = ( 0.1428571 0.3543972 -0.2772483), wk = 0.0081633 k( 28) = ( 0.1428571 0.3543972 -0.0616107), wk = 0.0081633 k( 29) = ( 0.1428571 0.5603886 0.2310402), wk = 0.0081633 k( 30) = ( 0.1428571 0.5603886 0.4466778), wk = 0.0081633 k( 31) = ( 0.1428571 0.5603886 0.6623153), wk = 0.0081633 k( 32) = ( 0.1428571 0.5603886 -0.2002349), wk = 0.0081633 k( 33) = ( 0.1428571 0.5603886 0.0154027), wk = 0.0081633 k( 34) = ( 0.1428571 0.7663800 0.3080536), wk = 0.0081633 k( 35) = ( 0.1428571 0.7663800 0.5236912), wk = 0.0081633 k( 36) = ( 0.1428571 0.7663800 0.7393287), wk = 0.0081633 k( 37) = ( 0.1428571 0.7663800 -0.1232215), wk = 0.0081633 k( 38) = ( 0.1428571 0.7663800 0.0924161), wk = 0.0081633 k( 39) = ( 0.1428571 -0.4695683 -0.1540268), wk = 0.0081633 k( 40) = ( 0.1428571 -0.4695683 0.0616107), wk = 0.0081633 k( 41) = ( 0.1428571 -0.4695683 0.2772483), wk = 0.0081633 k( 42) = ( 0.1428571 -0.4695683 -0.5853019), wk = 0.0081633 k( 43) = ( 0.1428571 -0.4695683 -0.3696644), wk = 0.0081633 k( 44) = ( 0.1428571 -0.2635769 -0.0770134), wk = 0.0081633 k( 45) = ( 0.1428571 -0.2635769 0.1386241), wk = 0.0081633 k( 46) = ( 0.1428571 -0.2635769 0.3542617), wk = 0.0081633 k( 47) = ( 0.1428571 -0.2635769 -0.5082885), wk = 0.0081633 k( 48) = ( 0.1428571 -0.2635769 -0.2926510), wk = 0.0081633 k( 49) = ( 0.1428571 -0.0575856 -0.0000000), wk = 0.0081633 k( 50) = ( 0.1428571 -0.0575856 0.2156375), wk = 0.0163265 k( 51) = ( 0.1428571 -0.0575856 0.4312751), wk = 0.0163265 k( 52) = ( 0.2857143 0.2968116 0.1540268), wk = 0.0081633 k( 53) = ( 0.2857143 0.2968116 0.3696644), wk = 0.0081633 k( 54) = ( 0.2857143 0.2968116 0.5853019), wk = 0.0081633 k( 55) = ( 0.2857143 0.2968116 -0.2772483), wk = 0.0081633 k( 56) = ( 0.2857143 0.2968116 -0.0616107), wk = 0.0081633 k( 57) = ( 0.2857143 0.5028030 0.2310402), wk = 0.0081633 k( 58) = ( 0.2857143 0.5028030 0.4466778), wk = 0.0081633 k( 59) = ( 0.2857143 0.5028030 0.6623153), wk = 0.0081633 k( 60) = ( 0.2857143 0.5028030 -0.2002349), wk = 0.0081633 k( 61) = ( 0.2857143 0.5028030 0.0154027), wk = 0.0081633 k( 62) = ( 0.2857143 0.7087944 0.3080536), wk = 0.0081633 k( 63) = ( 0.2857143 0.7087944 0.5236912), wk = 0.0081633 k( 64) = ( 0.2857143 0.7087944 0.7393287), wk = 0.0081633 k( 65) = ( 0.2857143 0.7087944 -0.1232215), wk = 0.0081633 k( 66) = ( 0.2857143 0.7087944 0.0924161), wk = 0.0081633 k( 67) = ( 0.2857143 0.9147858 0.3850670), wk = 0.0081633 k( 68) = ( 0.2857143 0.9147858 0.6007046), wk = 0.0081633 k( 69) = ( 0.2857143 0.9147858 0.8163421), wk = 0.0081633 k( 70) = ( 0.2857143 0.9147858 -0.0462080), wk = 0.0081633 k( 71) = ( 0.2857143 0.9147858 0.1694295), wk = 0.0081633 k( 72) = ( 0.2857143 -0.3211625 -0.0770134), wk = 0.0081633 k( 73) = ( 0.2857143 -0.3211625 0.1386241), wk = 0.0081633 k( 74) = ( 0.2857143 -0.3211625 0.3542617), wk = 0.0081633 k( 75) = ( 0.2857143 -0.3211625 -0.5082885), wk = 0.0081633 k( 76) = ( 0.2857143 -0.3211625 -0.2926510), wk = 0.0081633 k( 77) = ( 0.2857143 -0.1151711 -0.0000000), wk = 0.0081633 k( 78) = ( 0.2857143 -0.1151711 0.2156375), wk = 0.0163265 k( 79) = ( 0.2857143 -0.1151711 0.4312751), wk = 0.0163265 k( 80) = ( 0.2857143 0.0908202 0.0770134), wk = 0.0081633 k( 81) = ( 0.2857143 0.0908202 0.2926510), wk = 0.0081633 k( 82) = ( 0.2857143 0.0908202 0.5082885), wk = 0.0081633 k( 83) = ( 0.2857143 0.0908202 -0.3542617), wk = 0.0081633 k( 84) = ( 0.2857143 0.0908202 -0.1386241), wk = 0.0081633 k( 85) = ( 0.4285714 0.4452174 0.2310402), wk = 0.0081633 k( 86) = ( 0.4285714 0.4452174 0.4466778), wk = 0.0081633 k( 87) = ( 0.4285714 0.4452174 0.6623153), wk = 0.0081633 k( 88) = ( 0.4285714 0.4452174 -0.2002349), wk = 0.0081633 k( 89) = ( 0.4285714 0.4452174 0.0154027), wk = 0.0081633 k( 90) = ( 0.4285714 0.6512088 0.3080536), wk = 0.0081633 k( 91) = ( 0.4285714 0.6512088 0.5236912), wk = 0.0081633 k( 92) = ( 0.4285714 0.6512088 0.7393287), wk = 0.0081633 k( 93) = ( 0.4285714 0.6512088 -0.1232215), wk = 0.0081633 k( 94) = ( 0.4285714 0.6512088 0.0924161), wk = 0.0081633 k( 95) = ( 0.4285714 0.8572002 0.3850670), wk = 0.0081633 k( 96) = ( 0.4285714 0.8572002 0.6007046), wk = 0.0081633 k( 97) = ( 0.4285714 0.8572002 0.8163421), wk = 0.0081633 k( 98) = ( 0.4285714 0.8572002 -0.0462080), wk = 0.0081633 k( 99) = ( 0.4285714 0.8572002 0.1694295), wk = 0.0081633 k( 100) = ( 0.4285714 1.0631916 0.4620805), wk = 0.0081633 k( 101) = ( 0.4285714 1.0631916 0.6777180), wk = 0.0081633 k( 102) = ( 0.4285714 1.0631916 0.8933555), wk = 0.0081633 k( 103) = ( 0.4285714 1.0631916 0.0308054), wk = 0.0081633 k( 104) = ( 0.4285714 1.0631916 0.2464429), wk = 0.0081633 k( 105) = ( 0.4285714 -0.1727567 -0.0000000), wk = 0.0081633 k( 106) = ( 0.4285714 -0.1727567 0.2156375), wk = 0.0163265 k( 107) = ( 0.4285714 -0.1727567 0.4312751), wk = 0.0163265 k( 108) = ( 0.4285714 0.0332347 0.0770134), wk = 0.0081633 k( 109) = ( 0.4285714 0.0332347 0.2926510), wk = 0.0081633 k( 110) = ( 0.4285714 0.0332347 0.5082885), wk = 0.0081633 k( 111) = ( 0.4285714 0.0332347 -0.3542617), wk = 0.0081633 k( 112) = ( 0.4285714 0.0332347 -0.1386241), wk = 0.0081633 k( 113) = ( 0.4285714 0.2392261 0.1540268), wk = 0.0081633 k( 114) = ( 0.4285714 0.2392261 0.3696644), wk = 0.0081633 k( 115) = ( 0.4285714 0.2392261 0.5853019), wk = 0.0081633 k( 116) = ( 0.4285714 0.2392261 -0.2772483), wk = 0.0081633 k( 117) = ( 0.4285714 0.2392261 -0.0616107), wk = 0.0081633 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0081633 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0081633 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0081633 k( 7) = ( 0.0000000 0.1428571 -0.4000000), wk = 0.0081633 k( 8) = ( 0.0000000 0.1428571 -0.2000000), wk = 0.0081633 k( 9) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0081633 k( 10) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0081633 k( 11) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0081633 k( 12) = ( 0.0000000 0.2857143 -0.4000000), wk = 0.0081633 k( 13) = ( 0.0000000 0.2857143 -0.2000000), wk = 0.0081633 k( 14) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0081633 k( 15) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0081633 k( 16) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0081633 k( 17) = ( 0.0000000 0.4285714 -0.4000000), wk = 0.0081633 k( 18) = ( 0.0000000 0.4285714 -0.2000000), wk = 0.0081633 k( 19) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0081633 k( 20) = ( 0.1428571 -0.0000000 0.2000000), wk = 0.0081633 k( 21) = ( 0.1428571 -0.0000000 0.4000000), wk = 0.0081633 k( 22) = ( 0.1428571 -0.0000000 -0.4000000), wk = 0.0081633 k( 23) = ( 0.1428571 -0.0000000 -0.2000000), wk = 0.0081633 k( 24) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0081633 k( 25) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0081633 k( 26) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0081633 k( 27) = ( 0.1428571 0.1428571 -0.4000000), wk = 0.0081633 k( 28) = ( 0.1428571 0.1428571 -0.2000000), wk = 0.0081633 k( 29) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0081633 k( 30) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0081633 k( 31) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0081633 k( 32) = ( 0.1428571 0.2857143 -0.4000000), wk = 0.0081633 k( 33) = ( 0.1428571 0.2857143 -0.2000000), wk = 0.0081633 k( 34) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0081633 k( 35) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0081633 k( 36) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0081633 k( 37) = ( 0.1428571 0.4285714 -0.4000000), wk = 0.0081633 k( 38) = ( 0.1428571 0.4285714 -0.2000000), wk = 0.0081633 k( 39) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0081633 k( 40) = ( 0.1428571 -0.4285714 0.2000000), wk = 0.0081633 k( 41) = ( 0.1428571 -0.4285714 0.4000000), wk = 0.0081633 k( 42) = ( 0.1428571 -0.4285714 -0.4000000), wk = 0.0081633 k( 43) = ( 0.1428571 -0.4285714 -0.2000000), wk = 0.0081633 k( 44) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0081633 k( 45) = ( 0.1428571 -0.2857143 0.2000000), wk = 0.0081633 k( 46) = ( 0.1428571 -0.2857143 0.4000000), wk = 0.0081633 k( 47) = ( 0.1428571 -0.2857143 -0.4000000), wk = 0.0081633 k( 48) = ( 0.1428571 -0.2857143 -0.2000000), wk = 0.0081633 k( 49) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0081633 k( 50) = ( 0.1428571 -0.1428571 0.2000000), wk = 0.0163265 k( 51) = ( 0.1428571 -0.1428571 0.4000000), wk = 0.0163265 k( 52) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0081633 k( 53) = ( 0.2857143 -0.0000000 0.2000000), wk = 0.0081633 k( 54) = ( 0.2857143 -0.0000000 0.4000000), wk = 0.0081633 k( 55) = ( 0.2857143 -0.0000000 -0.4000000), wk = 0.0081633 k( 56) = ( 0.2857143 -0.0000000 -0.2000000), wk = 0.0081633 k( 57) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0081633 k( 58) = ( 0.2857143 0.1428571 0.2000000), wk = 0.0081633 k( 59) = ( 0.2857143 0.1428571 0.4000000), wk = 0.0081633 k( 60) = ( 0.2857143 0.1428571 -0.4000000), wk = 0.0081633 k( 61) = ( 0.2857143 0.1428571 -0.2000000), wk = 0.0081633 k( 62) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0081633 k( 63) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0081633 k( 64) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0081633 k( 65) = ( 0.2857143 0.2857143 -0.4000000), wk = 0.0081633 k( 66) = ( 0.2857143 0.2857143 -0.2000000), wk = 0.0081633 k( 67) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0081633 k( 68) = ( 0.2857143 0.4285714 0.2000000), wk = 0.0081633 k( 69) = ( 0.2857143 0.4285714 0.4000000), wk = 0.0081633 k( 70) = ( 0.2857143 0.4285714 -0.4000000), wk = 0.0081633 k( 71) = ( 0.2857143 0.4285714 -0.2000000), wk = 0.0081633 k( 72) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0081633 k( 73) = ( 0.2857143 -0.4285714 0.2000000), wk = 0.0081633 k( 74) = ( 0.2857143 -0.4285714 0.4000000), wk = 0.0081633 k( 75) = ( 0.2857143 -0.4285714 -0.4000000), wk = 0.0081633 k( 76) = ( 0.2857143 -0.4285714 -0.2000000), wk = 0.0081633 k( 77) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0081633 k( 78) = ( 0.2857143 -0.2857143 0.2000000), wk = 0.0163265 k( 79) = ( 0.2857143 -0.2857143 0.4000000), wk = 0.0163265 k( 80) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0081633 k( 81) = ( 0.2857143 -0.1428571 0.2000000), wk = 0.0081633 k( 82) = ( 0.2857143 -0.1428571 0.4000000), wk = 0.0081633 k( 83) = ( 0.2857143 -0.1428571 -0.4000000), wk = 0.0081633 k( 84) = ( 0.2857143 -0.1428571 -0.2000000), wk = 0.0081633 k( 85) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0081633 k( 86) = ( 0.4285714 -0.0000000 0.2000000), wk = 0.0081633 k( 87) = ( 0.4285714 -0.0000000 0.4000000), wk = 0.0081633 k( 88) = ( 0.4285714 -0.0000000 -0.4000000), wk = 0.0081633 k( 89) = ( 0.4285714 -0.0000000 -0.2000000), wk = 0.0081633 k( 90) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0081633 k( 91) = ( 0.4285714 0.1428571 0.2000000), wk = 0.0081633 k( 92) = ( 0.4285714 0.1428571 0.4000000), wk = 0.0081633 k( 93) = ( 0.4285714 0.1428571 -0.4000000), wk = 0.0081633 k( 94) = ( 0.4285714 0.1428571 -0.2000000), wk = 0.0081633 k( 95) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0081633 k( 96) = ( 0.4285714 0.2857143 0.2000000), wk = 0.0081633 k( 97) = ( 0.4285714 0.2857143 0.4000000), wk = 0.0081633 k( 98) = ( 0.4285714 0.2857143 -0.4000000), wk = 0.0081633 k( 99) = ( 0.4285714 0.2857143 -0.2000000), wk = 0.0081633 k( 100) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0081633 k( 101) = ( 0.4285714 0.4285714 0.2000000), wk = 0.0081633 k( 102) = ( 0.4285714 0.4285714 0.4000000), wk = 0.0081633 k( 103) = ( 0.4285714 0.4285714 -0.4000000), wk = 0.0081633 k( 104) = ( 0.4285714 0.4285714 -0.2000000), wk = 0.0081633 k( 105) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0081633 k( 106) = ( 0.4285714 -0.4285714 0.2000000), wk = 0.0163265 k( 107) = ( 0.4285714 -0.4285714 0.4000000), wk = 0.0163265 k( 108) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0081633 k( 109) = ( 0.4285714 -0.2857143 0.2000000), wk = 0.0081633 k( 110) = ( 0.4285714 -0.2857143 0.4000000), wk = 0.0081633 k( 111) = ( 0.4285714 -0.2857143 -0.4000000), wk = 0.0081633 k( 112) = ( 0.4285714 -0.2857143 -0.2000000), wk = 0.0081633 k( 113) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0081633 k( 114) = ( 0.4285714 -0.1428571 0.2000000), wk = 0.0081633 k( 115) = ( 0.4285714 -0.1428571 0.4000000), wk = 0.0081633 k( 116) = ( 0.4285714 -0.1428571 -0.4000000), wk = 0.0081633 k( 117) = ( 0.4285714 -0.1428571 -0.2000000), wk = 0.0081633 Dense grid: 331701 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 75243 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 552, 72) NL pseudopotentials 0.85 Mb ( 276, 202) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.07 Mb ( 9216) G-vector shells 0.03 Mb ( 4072) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.43 Mb ( 552, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.44 Mb ( 202, 2, 72) Arrays for rho mixing 3.66 Mb ( 30000, 8) Initial potential from superposition of free atoms starting charge 59.88621, renormalised to 60.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 17.1 secs per-process dynamical memory: 114.8 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 72.0 secs total energy = -468.38795697 Ry Harris-Foulkes estimate = -468.96422464 Ry estimated scf accuracy < 0.70277755 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 5.7 total cpu time spent up to now is 129.1 secs total energy = -466.59337656 Ry Harris-Foulkes estimate = -470.65873540 Ry estimated scf accuracy < 23.02612213 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 5.0 total cpu time spent up to now is 172.3 secs total energy = -468.83414369 Ry Harris-Foulkes estimate = -468.89280556 Ry estimated scf accuracy < 0.33355097 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-04, avg # of iterations = 1.6 total cpu time spent up to now is 200.0 secs total energy = -468.84580747 Ry Harris-Foulkes estimate = -468.85620603 Ry estimated scf accuracy < 0.08781185 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 3.5 total cpu time spent up to now is 231.9 secs total energy = -468.84340699 Ry Harris-Foulkes estimate = -468.84951416 Ry estimated scf accuracy < 0.03482925 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-05, avg # of iterations = 3.4 total cpu time spent up to now is 263.5 secs total energy = -468.84498602 Ry Harris-Foulkes estimate = -468.84576317 Ry estimated scf accuracy < 0.00372172 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-06, avg # of iterations = 5.3 total cpu time spent up to now is 303.2 secs total energy = -468.84549780 Ry Harris-Foulkes estimate = -468.84554150 Ry estimated scf accuracy < 0.00014168 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-07, avg # of iterations = 4.2 total cpu time spent up to now is 342.4 secs total energy = -468.84554621 Ry Harris-Foulkes estimate = -468.84555206 Ry estimated scf accuracy < 0.00002512 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-08, avg # of iterations = 2.4 total cpu time spent up to now is 373.9 secs total energy = -468.84554664 Ry Harris-Foulkes estimate = -468.84554981 Ry estimated scf accuracy < 0.00001058 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 3.1 total cpu time spent up to now is 404.8 secs total energy = -468.84554831 Ry Harris-Foulkes estimate = -468.84554833 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-10, avg # of iterations = 4.5 total cpu time spent up to now is 456.5 secs total energy = -468.84554840 Ry Harris-Foulkes estimate = -468.84554844 Ry estimated scf accuracy < 0.00000017 Ry iteration # 12 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-10, avg # of iterations = 2.8 total cpu time spent up to now is 488.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9367 PWs) bands (ev): -91.0248 -91.0248 -91.0226 -91.0226 -91.0190 -91.0190 -91.0190 -91.0190 -90.5589 -90.5589 -90.5549 -90.5549 -90.5549 -90.5549 -90.5519 -90.5519 -90.3398 -90.3398 -90.3325 -90.3325 -90.3229 -90.3229 -90.3156 -90.3156 -47.9941 -47.9941 -24.6880 -24.6880 -24.0471 -24.0471 -24.0192 -24.0192 -1.4422 -1.4422 1.9666 1.9666 2.7949 2.7949 2.8005 2.8005 3.4092 3.4092 5.4129 5.4129 5.4145 5.4145 5.6433 5.6433 6.1748 6.1748 6.1873 6.1873 6.5988 6.5988 6.6021 6.6021 6.9013 6.9013 6.9869 6.9869 7.5302 7.5302 8.7963 8.7963 10.4330 10.4330 11.3163 11.3163 11.3317 11.3317 11.9589 11.9589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2156 ( 9404 PWs) bands (ev): -91.0248 -91.0248 -91.0226 -91.0226 -91.0190 -91.0190 -91.0190 -91.0190 -90.5588 -90.5588 -90.5551 -90.5551 -90.5549 -90.5549 -90.5519 -90.5519 -90.3398 -90.3398 -90.3325 -90.3325 -90.3229 -90.3229 -90.3156 -90.3156 -47.9941 -47.9941 -24.6880 -24.6880 -24.0471 -24.0471 -24.0192 -24.0192 -1.2742 -1.2742 1.1778 1.1778 2.7651 2.7651 2.9015 2.9015 4.6229 4.6229 4.9057 4.9057 4.9207 4.9207 5.2973 5.2973 5.9040 5.9040 5.9956 5.9956 6.5453 6.5453 7.2520 7.2520 7.4458 7.4458 7.5402 7.5402 7.7983 7.7983 8.9458 8.9458 10.4279 10.4279 10.9541 10.9541 11.6726 11.6726 12.4942 12.4942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4313 ( 9420 PWs) bands (ev): -91.0248 -91.0248 -91.0226 -91.0226 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5553 -90.5553 -90.5549 -90.5549 -90.5519 -90.5519 -90.3398 -90.3398 -90.3325 -90.3325 -90.3229 -90.3229 -90.3156 -90.3156 -47.9941 -47.9941 -24.6880 -24.6880 -24.0471 -24.0471 -24.0192 -24.0192 -0.7917 -0.7917 0.1205 0.1205 3.1521 3.1521 3.2162 3.2162 4.0419 4.0419 4.2471 4.2471 4.9924 4.9924 5.5480 5.5480 5.9189 5.9189 6.3650 6.3650 6.4640 6.4640 7.5511 7.5511 7.7815 7.7815 8.3895 8.3895 8.7587 8.7587 9.2485 9.2485 9.9705 9.9705 10.0746 10.0746 12.2618 12.2618 12.6193 12.6193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0448 0.0448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2060 0.0770 ( 9375 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5588 -90.5588 -90.5550 -90.5550 -90.5549 -90.5549 -90.5519 -90.5519 -90.3390 -90.3390 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6886 -24.6886 -24.0482 -24.0482 -24.0191 -24.0191 -1.2659 -1.2659 1.8736 1.8736 2.5647 2.5647 3.1655 3.1655 3.9371 3.9371 4.3974 4.3974 4.7458 4.7458 5.1094 5.1094 5.6077 5.6077 5.9840 5.9840 6.3070 6.3070 7.2422 7.2422 7.6440 7.6440 7.6704 7.6704 8.1047 8.1047 9.8291 9.8291 10.2741 10.2741 11.2782 11.2782 11.3280 11.3280 12.1029 12.1029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2060 0.2927 ( 9408 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5586 -90.5586 -90.5552 -90.5552 -90.5550 -90.5550 -90.5519 -90.5519 -90.3390 -90.3390 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6886 -24.6886 -24.0482 -24.0482 -24.0191 -24.0191 -0.9817 -0.9817 0.9174 0.9174 2.5448 2.5448 3.5467 3.5467 3.8438 3.8438 4.4703 4.4703 4.6371 4.6371 5.3844 5.3844 5.5095 5.5095 5.9464 5.9464 6.8479 6.8479 7.4454 7.4454 7.5670 7.5670 7.9625 7.9625 8.4886 8.4886 10.0020 10.0020 10.2751 10.2751 10.6734 10.6734 11.5580 11.5580 12.3783 12.3783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2060 0.5083 ( 9416 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5553 -90.5553 -90.5550 -90.5550 -90.5519 -90.5519 -90.3389 -90.3389 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6885 -24.6885 -24.0482 -24.0482 -24.0191 -24.0191 -0.4502 -0.4502 0.0109 0.0109 2.9084 2.9084 3.4048 3.4048 3.8997 3.8997 4.0386 4.0386 4.3484 4.3484 5.0010 5.0010 6.4847 6.4847 6.8916 6.8916 7.1505 7.1505 7.3509 7.3509 7.5900 7.5900 7.8960 7.8960 8.4938 8.4938 9.7550 9.7550 9.9904 9.9904 10.7744 10.7744 11.9998 11.9998 12.4303 12.4303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2060-0.3543 ( 9421 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5586 -90.5586 -90.5552 -90.5552 -90.5550 -90.5550 -90.5519 -90.5519 -90.3389 -90.3389 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6886 -24.6886 -24.0482 -24.0482 -24.0191 -24.0191 -0.8431 -0.8431 0.6151 0.6151 2.6468 2.6468 3.6424 3.6424 3.7067 3.7067 4.3374 4.3374 4.5093 4.5093 5.2751 5.2751 5.8757 5.8757 6.1807 6.1807 6.9978 6.9978 7.3857 7.3857 7.5741 7.5741 8.0629 8.0629 8.5416 8.5416 9.8879 9.8879 10.2388 10.2388 10.6410 10.6410 11.7146 11.7146 12.3208 12.3208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2060-0.1386 ( 9381 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5588 -90.5588 -90.5550 -90.5550 -90.5550 -90.5550 -90.5519 -90.5519 -90.3390 -90.3390 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6886 -24.6886 -24.0482 -24.0482 -24.0191 -24.0191 -1.2181 -1.2181 1.6753 1.6753 2.4495 2.4495 3.3104 3.3104 4.1527 4.1527 4.3165 4.3165 4.7270 4.7270 5.1637 5.1637 5.4692 5.4692 5.9327 5.9327 6.4260 6.4260 7.3914 7.3914 7.5993 7.5993 7.6655 7.6655 8.2208 8.2208 9.8918 9.8918 10.2968 10.2968 11.1225 11.1225 11.3291 11.3291 12.2317 12.2317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4120 0.1540 ( 9396 PWs) bands (ev): -91.0244 -91.0244 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5586 -90.5586 -90.5551 -90.5551 -90.5550 -90.5550 -90.5519 -90.5519 -90.3366 -90.3366 -90.3293 -90.3293 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6898 -24.6898 -24.0507 -24.0507 -24.0189 -24.0189 -0.7421 -0.7421 1.8652 1.8652 2.3775 2.3775 2.8780 2.8780 3.4511 3.4511 4.2581 4.2581 4.3505 4.3505 4.8666 4.8666 5.1463 5.1463 5.7020 5.7020 6.2982 6.2982 7.4532 7.4532 8.1132 8.1132 8.7818 8.7818 9.0992 9.0992 9.9325 9.9325 10.1259 10.1259 11.0957 11.0957 11.5618 11.5618 12.1202 12.1202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4120 0.3697 ( 9405 PWs) bands (ev): -91.0244 -91.0244 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3366 -90.3366 -90.3293 -90.3293 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6897 -24.6897 -24.0507 -24.0507 -24.0188 -24.0188 -0.3540 -0.3540 0.9740 0.9740 2.2664 2.2664 2.6588 2.6588 3.4570 3.4570 4.0986 4.0986 4.7286 4.7286 5.1504 5.1504 5.8972 5.8972 6.1590 6.1590 6.6513 6.6513 7.0804 7.0804 7.7431 7.7431 8.5581 8.5581 8.9100 8.9100 9.8704 9.8704 10.3268 10.3268 11.1524 11.1524 11.7060 11.7060 12.0534 12.0534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4120 0.5853 ( 9399 PWs) bands (ev): -91.0244 -91.0244 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5553 -90.5553 -90.5551 -90.5551 -90.5519 -90.5519 -90.3366 -90.3366 -90.3293 -90.3293 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6897 -24.6897 -24.0507 -24.0507 -24.0188 -24.0188 -0.0439 -0.0439 0.5045 0.5045 2.2186 2.2186 2.7912 2.7912 3.3975 3.3975 3.7691 3.7691 4.9210 4.9210 5.5989 5.5989 5.8415 5.8415 6.3309 6.3309 6.8104 6.8104 7.1201 7.1201 7.7353 7.7353 8.1243 8.1243 8.7524 8.7524 10.0363 10.0363 10.3020 10.3020 11.3393 11.3393 11.8454 11.8454 11.9394 11.9394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0695 0.0695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4120-0.2772 ( 9404 PWs) bands (ev): -91.0244 -91.0244 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5586 -90.5586 -90.5551 -90.5551 -90.5551 -90.5551 -90.5519 -90.5519 -90.3366 -90.3366 -90.3293 -90.3293 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6898 -24.6898 -24.0507 -24.0507 -24.0189 -24.0189 -0.5566 -0.5566 1.3979 1.3979 2.2863 2.2863 2.6501 2.6501 3.5078 3.5078 4.4493 4.4493 4.5355 4.5355 4.7839 4.7839 5.5794 5.5794 6.1178 6.1178 6.2498 6.2498 7.4408 7.4408 7.7660 7.7660 8.7281 8.7281 9.1332 9.1332 9.7723 9.7723 10.2666 10.2666 11.0113 11.0113 11.6249 11.6249 12.1463 12.1463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3072 0.3072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4120-0.0616 ( 9402 PWs) bands (ev): -91.0244 -91.0244 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5587 -90.5587 -90.5551 -90.5551 -90.5550 -90.5550 -90.5519 -90.5519 -90.3366 -90.3366 -90.3293 -90.3293 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6898 -24.6898 -24.0507 -24.0507 -24.0189 -24.0189 -0.8125 -0.8125 1.9529 1.9529 2.6843 2.6843 3.1427 3.1427 3.2944 3.2944 3.8575 3.8575 4.2655 4.2655 4.6937 4.6937 5.4562 5.4562 5.5769 5.5769 6.1082 6.1082 7.4482 7.4482 8.4218 8.4218 8.7319 8.7319 8.9089 8.9089 9.8721 9.8721 10.2685 10.2685 11.3485 11.3485 11.5562 11.5562 11.9639 11.9639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2521 0.2521 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6180 0.2310 ( 9408 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.1127 0.1127 1.2631 1.2631 2.0490 2.0490 2.8141 2.8141 2.8317 2.8317 3.4478 3.4478 4.8775 4.8775 4.9850 4.9850 5.4756 5.4756 6.3962 6.3962 6.6735 6.6735 7.0718 7.0718 7.2788 7.2788 8.9378 8.9378 9.2407 9.2407 9.8644 9.8644 9.9671 9.9671 11.0789 11.0789 11.4961 11.4961 12.6526 12.6526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6180 0.4467 ( 9399 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.5745 0.5745 0.9848 0.9848 1.3690 1.3690 2.7069 2.7069 2.9118 2.9118 4.0484 4.0484 4.4337 4.4337 5.6027 5.6027 5.8613 5.8613 6.1823 6.1823 6.5428 6.5428 6.9484 6.9484 7.3742 7.3742 8.3331 8.3331 9.3258 9.3258 9.9794 9.9794 10.3149 10.3149 11.2263 11.2263 11.5409 11.5409 12.2835 12.2835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6180 0.6623 ( 9398 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.4983 0.4983 1.0071 1.0071 1.4765 1.4765 2.7123 2.7123 2.8856 2.8856 4.1290 4.1290 4.2586 4.2586 5.7548 5.7548 5.7997 5.7997 6.0909 6.0909 6.5939 6.5939 7.0141 7.0141 7.2812 7.2812 8.3911 8.3911 9.3395 9.3395 9.9763 9.9763 10.2444 10.2444 11.2012 11.2012 11.5178 11.5178 12.3419 12.3419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6180-0.2002 ( 9405 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5551 -90.5551 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.0678 0.0678 1.3247 1.3247 2.0787 2.0787 2.7832 2.7832 2.8996 2.8996 3.4175 3.4175 4.8428 4.8428 5.0446 5.0446 5.3334 5.3334 6.2936 6.2936 6.6832 6.6832 7.1512 7.1512 7.3473 7.3473 8.9407 8.9407 9.2690 9.2690 9.8541 9.8541 9.9497 9.9497 11.1147 11.1147 11.5020 11.5020 12.6110 12.6110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6180 0.0154 ( 9410 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5551 -90.5551 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0527 -24.0527 -24.0186 -24.0186 -0.0684 -0.0684 1.7094 1.7094 1.9583 1.9583 2.4285 2.4285 3.3313 3.3313 3.9866 3.9866 4.2662 4.2662 4.4172 4.4172 5.9577 5.9577 6.0279 6.0279 6.1472 6.1472 7.2551 7.2551 7.9600 7.9600 8.6207 8.6207 9.4375 9.4375 9.8459 9.8459 10.0370 10.0370 11.4306 11.4306 11.7655 11.7655 12.0179 12.0179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1484 0.0770 ( 9375 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5588 -90.5588 -90.5550 -90.5550 -90.5549 -90.5549 -90.5519 -90.5519 -90.3390 -90.3390 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6886 -24.6886 -24.0482 -24.0482 -24.0191 -24.0191 -1.2659 -1.2659 1.8736 1.8736 2.5647 2.5647 3.1655 3.1655 3.9371 3.9371 4.3974 4.3974 4.7458 4.7458 5.1094 5.1094 5.6077 5.6077 5.9840 5.9840 6.3070 6.3070 7.2422 7.2422 7.6440 7.6440 7.6704 7.6704 8.1047 8.1047 9.8291 9.8291 10.2741 10.2741 11.2782 11.2782 11.3280 11.3280 12.1029 12.1029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1484 0.2927 ( 9408 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5586 -90.5586 -90.5552 -90.5552 -90.5550 -90.5550 -90.5519 -90.5519 -90.3390 -90.3390 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6886 -24.6886 -24.0482 -24.0482 -24.0191 -24.0191 -0.9817 -0.9817 0.9174 0.9174 2.5448 2.5448 3.5467 3.5467 3.8438 3.8438 4.4703 4.4703 4.6371 4.6371 5.3844 5.3844 5.5095 5.5095 5.9464 5.9464 6.8479 6.8479 7.4454 7.4454 7.5670 7.5670 7.9625 7.9625 8.4886 8.4886 10.0020 10.0020 10.2751 10.2751 10.6734 10.6734 11.5580 11.5580 12.3783 12.3783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1484 0.5083 ( 9416 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5553 -90.5553 -90.5550 -90.5550 -90.5519 -90.5519 -90.3389 -90.3389 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6885 -24.6885 -24.0482 -24.0482 -24.0191 -24.0191 -0.4502 -0.4502 0.0109 0.0109 2.9084 2.9084 3.4048 3.4048 3.8997 3.8997 4.0386 4.0386 4.3484 4.3484 5.0010 5.0010 6.4847 6.4847 6.8916 6.8916 7.1505 7.1505 7.3509 7.3509 7.5900 7.5900 7.8960 7.8960 8.4938 8.4938 9.7550 9.7550 9.9904 9.9904 10.7744 10.7744 11.9998 11.9998 12.4303 12.4303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1484-0.3543 ( 9421 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5586 -90.5586 -90.5552 -90.5552 -90.5550 -90.5550 -90.5519 -90.5519 -90.3389 -90.3389 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6886 -24.6886 -24.0482 -24.0482 -24.0191 -24.0191 -0.8431 -0.8431 0.6151 0.6151 2.6468 2.6468 3.6424 3.6424 3.7067 3.7067 4.3374 4.3374 4.5093 4.5093 5.2751 5.2751 5.8757 5.8757 6.1807 6.1807 6.9978 6.9978 7.3857 7.3857 7.5741 7.5741 8.0629 8.0629 8.5416 8.5416 9.8879 9.8879 10.2388 10.2388 10.6410 10.6410 11.7146 11.7146 12.3208 12.3208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1484-0.1386 ( 9381 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5588 -90.5588 -90.5550 -90.5550 -90.5550 -90.5550 -90.5519 -90.5519 -90.3390 -90.3390 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6886 -24.6886 -24.0482 -24.0482 -24.0191 -24.0191 -1.2181 -1.2181 1.6753 1.6753 2.4495 2.4495 3.3104 3.3104 4.1527 4.1527 4.3165 4.3165 4.7270 4.7270 5.1637 5.1637 5.4692 5.4692 5.9327 5.9327 6.4260 6.4260 7.3914 7.3914 7.5993 7.5993 7.6655 7.6655 8.2208 8.2208 9.8918 9.8918 10.2968 10.2968 11.1225 11.1225 11.3291 11.3291 12.2317 12.2317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3544 0.1540 ( 9401 PWs) bands (ev): -91.0244 -91.0244 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5587 -90.5587 -90.5551 -90.5551 -90.5550 -90.5550 -90.5519 -90.5519 -90.3366 -90.3366 -90.3293 -90.3293 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6898 -24.6898 -24.0507 -24.0507 -24.0189 -24.0189 -0.8260 -0.8260 1.9582 1.9582 2.8282 2.8282 3.0835 3.0835 3.4927 3.4927 3.5645 3.5645 4.2702 4.2702 4.6633 4.6633 5.4109 5.4109 5.8272 5.8272 5.8945 5.8945 7.4607 7.4607 8.5153 8.5153 8.7340 8.7340 8.8160 8.8160 9.8464 9.8464 10.3125 10.3125 11.4817 11.4817 11.5322 11.5322 11.9171 11.9171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2235 0.2235 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3544 0.3697 ( 9403 PWs) bands (ev): -91.0244 -91.0244 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5552 -90.5552 -90.5550 -90.5550 -90.5519 -90.5519 -90.3366 -90.3366 -90.3293 -90.3293 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6898 -24.6898 -24.0507 -24.0507 -24.0189 -24.0189 -0.4362 -0.4362 0.9016 0.9016 2.5391 2.5391 3.0986 3.0986 3.6235 3.6235 3.6314 3.6314 4.9784 4.9784 5.0222 5.0222 5.3957 5.3957 5.8610 5.8610 6.5825 6.5825 7.3132 7.3132 7.8000 7.8000 8.5682 8.5682 8.7839 8.7839 9.9977 9.9977 10.0176 10.0176 11.7545 11.7545 11.8184 11.8184 11.9295 11.9295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3544 0.5853 ( 9398 PWs) bands (ev): -91.0244 -91.0244 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5553 -90.5553 -90.5550 -90.5550 -90.5519 -90.5519 -90.3366 -90.3366 -90.3294 -90.3294 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6897 -24.6897 -24.0507 -24.0507 -24.0188 -24.0188 -0.1244 -0.1244 0.4255 0.4255 2.4630 2.4630 3.0406 3.0406 3.7167 3.7167 3.8831 3.8831 4.5697 4.5697 4.8307 4.8307 6.0667 6.0667 6.4661 6.4661 6.6337 6.6337 6.8231 6.8231 7.8521 7.8521 8.3039 8.3039 8.6302 8.6302 9.9479 9.9479 10.0712 10.0712 11.9034 11.9034 11.9503 11.9503 11.9838 11.9838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3544-0.2772 ( 9409 PWs) bands (ev): -91.0244 -91.0244 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5586 -90.5586 -90.5551 -90.5551 -90.5550 -90.5550 -90.5519 -90.5519 -90.3366 -90.3366 -90.3293 -90.3293 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6898 -24.6898 -24.0507 -24.0507 -24.0189 -24.0189 -0.6398 -0.6398 1.3430 1.3430 2.6471 2.6471 3.1464 3.1464 3.4967 3.4967 3.5424 3.5424 4.8155 4.8155 5.2887 5.2887 5.3974 5.3974 5.4495 5.4495 6.0374 6.0374 7.6148 7.6148 8.1019 8.1019 8.5443 8.5443 8.9233 8.9233 10.0084 10.0084 10.0431 10.0431 11.5549 11.5549 11.6970 11.6970 11.9305 11.9305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3544-0.0616 ( 9394 PWs) bands (ev): -91.0244 -91.0244 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5587 -90.5587 -90.5550 -90.5550 -90.5550 -90.5550 -90.5519 -90.5519 -90.3366 -90.3366 -90.3293 -90.3293 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6898 -24.6898 -24.0507 -24.0507 -24.0189 -24.0189 -0.8966 -0.8966 2.3421 2.3421 2.9345 2.9345 2.9916 2.9916 3.5415 3.5415 3.7402 3.7402 3.9509 3.9509 4.1935 4.1935 5.1397 5.1397 6.1311 6.1311 6.1591 6.1591 7.1884 7.1884 8.6031 8.6031 8.8273 8.8273 8.8621 8.8621 9.6562 9.6562 10.5669 10.5669 11.4721 11.4721 11.5903 11.5903 11.7839 11.7839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5604 0.2310 ( 9402 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5551 -90.5551 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 -0.0487 -0.0487 1.6016 1.6016 2.0259 2.0259 2.4981 2.4981 3.2622 3.2622 3.7038 3.7038 4.4530 4.4530 4.6444 4.6444 5.6646 5.6646 6.0607 6.0607 6.3970 6.3970 7.2384 7.2384 7.8271 7.8271 8.7079 8.7079 9.4234 9.4234 9.8582 9.8582 9.9858 9.9858 11.4099 11.4099 11.5589 11.5589 12.2504 12.2504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6617 0.6617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5604 0.4467 ( 9394 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.4149 0.4149 1.2026 1.2026 1.3425 1.3425 2.1275 2.1275 3.8039 3.8039 4.6223 4.6223 4.8332 4.8332 5.0096 5.0096 5.5623 5.5623 5.7453 5.7453 5.9886 5.9886 6.6136 6.6136 7.8657 7.8657 8.6029 8.6029 9.1789 9.1789 9.7401 9.7401 10.2014 10.2014 11.5130 11.5130 11.6043 11.6043 12.3632 12.3632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5604 0.6623 ( 9394 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.3385 0.3385 1.2919 1.2919 1.3855 1.3855 2.1526 2.1526 3.7495 3.7495 4.4604 4.4604 4.8454 4.8454 5.0140 5.0140 5.4232 5.4232 5.8239 5.8239 6.1629 6.1629 6.7301 6.7301 7.7075 7.7075 8.6193 8.6193 9.2848 9.2848 9.7279 9.7279 10.1728 10.1728 11.5113 11.5113 11.6066 11.6066 12.3364 12.3364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5604-0.2002 ( 9410 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5551 -90.5551 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0527 -24.0527 -24.0186 -24.0186 -0.0939 -0.0939 1.6657 1.6657 2.1134 2.1134 2.5909 2.5909 3.1473 3.1473 3.6597 3.6597 4.3483 4.3483 4.5789 4.5789 5.7897 5.7897 5.8636 5.8636 6.4836 6.4836 7.3326 7.3326 7.9228 7.9228 8.7679 8.7679 9.3715 9.3715 9.8676 9.8676 9.9723 9.9723 11.3573 11.3573 11.5906 11.5906 12.2654 12.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0232 0.0232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5604 0.0154 ( 9385 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5551 -90.5551 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0527 -24.0527 -24.0187 -24.0187 -0.2308 -0.2308 2.0972 2.0972 2.2652 2.2652 2.6675 2.6675 2.9351 2.9351 3.9318 3.9318 3.9899 3.9899 4.1295 4.1295 5.0479 5.0479 6.5146 6.5146 6.6139 6.6139 7.3008 7.3008 8.5384 8.5384 8.9901 8.9901 9.1868 9.1868 9.8111 9.8111 9.8574 9.8574 11.1888 11.1888 12.0282 12.0282 12.1724 12.1724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.7664 0.3081 ( 9400 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.4226 0.4226 1.0355 1.0355 1.5910 1.5910 2.7142 2.7142 2.8644 2.8644 4.0745 4.0745 4.2423 4.2423 5.6343 5.6343 5.9674 5.9674 6.0263 6.0263 6.6500 6.6500 7.0347 7.0347 7.1988 7.1988 8.4708 8.4708 9.3458 9.3458 9.9682 9.9682 10.1709 10.1709 11.1681 11.1681 11.4996 11.4996 12.4074 12.4074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.7664 0.5237 ( 9400 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.2432 0.2432 1.4169 1.4169 1.4763 1.4763 2.0676 2.0676 3.9911 3.9911 4.2794 4.2794 4.5885 4.5885 5.1589 5.1589 5.4189 5.4189 5.5902 5.5902 6.4214 6.4214 6.7267 6.7267 7.6116 7.6116 8.7232 8.7232 9.3352 9.3352 9.6785 9.6785 10.1517 10.1517 11.5608 11.5608 11.6347 11.6347 12.2990 12.2990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3886 0.3886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.7664 0.7393 ( 9403 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.3780 0.3780 1.0961 1.0961 1.5586 1.5586 2.6227 2.6227 2.9933 2.9933 4.1197 4.1197 4.3930 4.3930 5.4874 5.4874 5.8169 5.8169 6.0584 6.0584 6.5408 6.5408 6.9912 6.9912 7.3189 7.3189 8.4691 8.4691 9.3736 9.3736 9.9197 9.9197 10.1443 10.1443 11.2397 11.2397 11.5203 11.5203 12.3721 12.3721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.7664-0.1232 ( 9389 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5552 -90.5552 -90.5552 -90.5552 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.7786 0.7786 0.8109 0.8109 1.6479 1.6479 2.1510 2.1510 3.3432 3.3432 3.4396 3.4396 4.2532 4.2532 5.4402 5.4402 6.3531 6.3531 6.4731 6.4731 6.9242 6.9242 7.1651 7.1651 7.3032 7.3032 8.2658 8.2658 9.3298 9.3298 10.2059 10.2059 10.4296 10.4296 10.9023 10.9023 11.5464 11.5464 12.4807 12.4807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.7664 0.0924 ( 9382 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5552 -90.5552 -90.5552 -90.5552 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.7589 0.7589 0.8866 0.8866 1.5793 1.5793 2.1455 2.1455 3.3125 3.3125 3.4157 3.4157 4.3714 4.3714 5.3006 5.3006 6.2893 6.2893 6.5905 6.5905 6.9733 6.9733 7.1792 7.1792 7.3926 7.3926 8.1868 8.1868 9.3444 9.3444 10.2396 10.2396 10.4678 10.4678 10.8876 10.8876 11.5924 11.5924 12.3921 12.3921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4696-0.1540 ( 9401 PWs) bands (ev): -91.0244 -91.0244 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3366 -90.3366 -90.3293 -90.3293 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6897 -24.6897 -24.0507 -24.0507 -24.0189 -24.0189 -0.4948 -0.4948 1.2557 1.2557 2.2847 2.2847 2.6344 2.6344 3.4925 3.4925 4.3352 4.3352 4.5994 4.5994 4.8889 4.8889 5.7644 5.7644 6.0677 6.0677 6.3778 6.3778 7.3352 7.3352 7.7585 7.7585 8.6861 8.6861 9.0657 9.0657 9.7881 9.7881 10.2966 10.2966 11.0453 11.0453 11.6490 11.6491 12.1167 12.1167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9068 0.9068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4696 0.0616 ( 9398 PWs) bands (ev): -91.0244 -91.0244 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5586 -90.5586 -90.5552 -90.5552 -90.5550 -90.5550 -90.5519 -90.5519 -90.3366 -90.3366 -90.3293 -90.3293 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6898 -24.6898 -24.0507 -24.0507 -24.0189 -24.0189 -0.5644 -0.5644 1.2029 1.2029 2.5373 2.5373 3.1415 3.1415 3.2243 3.2243 3.9592 3.9592 4.8336 4.8336 5.0229 5.0229 5.5314 5.5314 5.6603 5.6603 6.2469 6.2469 7.5063 7.5063 7.9582 7.9582 8.5652 8.5652 8.9351 8.9351 9.9301 9.9301 10.1113 10.1113 11.4537 11.4537 11.7223 11.7223 11.9681 11.9681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4696 0.2772 ( 9396 PWs) bands (ev): -91.0244 -91.0244 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3366 -90.3366 -90.3293 -90.3293 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6897 -24.6897 -24.0507 -24.0507 -24.0188 -24.0188 -0.3114 -0.3114 1.3369 1.3369 1.8185 1.8185 2.2356 2.2356 3.7187 3.7187 3.8596 3.8596 4.7785 4.7785 5.4327 5.4327 6.1439 6.1439 6.4641 6.4641 6.6494 6.6494 7.0791 7.0791 7.3922 7.3922 8.7947 8.7947 9.1375 9.1375 9.6951 9.6951 10.6077 10.6077 10.6917 10.6917 11.5679 11.5679 12.3717 12.3718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4696-0.5853 ( 9398 PWs) bands (ev): -91.0243 -91.0243 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5583 -90.5583 -90.5553 -90.5553 -90.5552 -90.5552 -90.5519 -90.5519 -90.3366 -90.3366 -90.3294 -90.3294 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6897 -24.6897 -24.0507 -24.0507 -24.0188 -24.0188 0.1959 0.1959 0.7267 0.7267 1.8847 1.8847 1.9699 1.9699 2.9526 2.9526 4.0101 4.0101 5.5285 5.5285 5.9988 5.9988 6.0553 6.0553 6.4948 6.4948 7.1810 7.1810 7.2783 7.2783 7.3981 7.3981 8.1358 8.1358 8.8138 8.8138 10.1932 10.1932 10.7974 10.7974 10.9297 10.9297 11.6404 11.6404 11.9368 11.9368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4696-0.3697 ( 9401 PWs) bands (ev): -91.0243 -91.0243 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5552 -90.5552 -90.5552 -90.5552 -90.5519 -90.5519 -90.3366 -90.3366 -90.3294 -90.3294 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6897 -24.6897 -24.0507 -24.0507 -24.0188 -24.0188 -0.1111 -0.1111 1.1533 1.1533 1.7250 1.7250 2.0835 2.0835 3.3103 3.3103 3.9872 3.9872 4.9975 4.9975 5.8022 5.8022 6.4365 6.4365 6.6106 6.6106 6.8026 6.8026 6.9134 6.9134 7.2951 7.2951 8.7403 8.7403 8.8677 8.8677 9.9176 9.9176 10.6656 10.6656 10.8202 10.8202 11.5474 11.5474 12.2564 12.2564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1531 0.1531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2636-0.0770 ( 9395 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5587 -90.5587 -90.5551 -90.5551 -90.5550 -90.5550 -90.5519 -90.5519 -90.3390 -90.3390 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6886 -24.6886 -24.0482 -24.0482 -24.0191 -24.0191 -1.0959 -1.0959 1.2323 1.2323 2.4685 2.4685 3.4547 3.4547 3.9853 3.9853 4.5697 4.5697 4.7376 4.7376 5.0800 5.0800 5.6036 5.6036 5.7747 5.7747 6.6759 6.6759 7.5085 7.5085 7.5620 7.5620 7.7907 7.7907 8.4005 8.4005 10.0045 10.0045 10.2977 10.2977 10.8145 10.8145 11.4303 11.4303 12.4106 12.4106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2636 0.1386 ( 9395 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5587 -90.5587 -90.5551 -90.5551 -90.5550 -90.5550 -90.5519 -90.5519 -90.3390 -90.3390 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6886 -24.6886 -24.0482 -24.0482 -24.0191 -24.0191 -1.0485 -1.0485 1.2547 1.2547 2.1037 2.1037 3.7953 3.7953 3.8429 3.8429 4.4925 4.4925 4.7642 4.7642 5.1192 5.1192 5.6274 5.6274 5.9495 5.9495 6.7647 6.7647 7.4459 7.4459 7.4717 7.4717 7.7710 7.7710 8.6143 8.6143 10.0793 10.0793 10.2896 10.2896 10.8774 10.8774 11.3175 11.3175 12.4310 12.4310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2636 0.3543 ( 9413 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3389 -90.3389 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6885 -24.6885 -24.0482 -24.0482 -24.0191 -24.0191 -0.6771 -0.6771 0.7596 0.7596 1.7242 1.7242 3.1171 3.1171 3.7856 3.7856 4.5770 4.5770 5.0761 5.0761 5.8131 5.8131 6.0746 6.0746 6.2176 6.2176 7.0612 7.0612 7.1699 7.1699 7.4255 7.4255 8.0291 8.0291 9.2225 9.2225 9.8502 9.8502 10.5512 10.5512 10.9496 10.9496 11.3826 11.3826 12.1138 12.1138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2636-0.5083 ( 9405 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5583 -90.5583 -90.5553 -90.5553 -90.5551 -90.5551 -90.5519 -90.5519 -90.3389 -90.3389 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6885 -24.6885 -24.0482 -24.0482 -24.0191 -24.0191 -0.2904 -0.2904 0.1749 0.1749 1.9737 1.9737 2.7003 2.7003 3.6269 3.6269 4.6758 4.6758 5.1441 5.1441 5.8045 5.8045 6.2730 6.2730 6.8166 6.8166 7.0828 7.0828 7.2182 7.2182 7.4636 7.4636 8.3544 8.3544 8.6434 8.6434 10.1779 10.1779 10.3959 10.3959 10.9180 10.9180 11.7755 11.7755 12.1242 12.1242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2636-0.2927 ( 9408 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3389 -90.3389 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6885 -24.6885 -24.0482 -24.0482 -24.0191 -24.0191 -0.8143 -0.8143 1.0293 1.0293 1.6515 1.6515 3.3301 3.3301 3.9262 3.9262 4.4578 4.4578 5.0578 5.0578 5.6246 5.6246 5.8471 5.8471 6.1492 6.1492 7.0401 7.0401 7.2383 7.2383 7.3582 7.3582 7.9239 7.9239 9.1426 9.1426 9.9955 9.9955 10.4212 10.4212 10.9859 10.9859 11.2496 11.2496 12.2451 12.2451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0576-0.0000 ( 9368 PWs) bands (ev): -91.0248 -91.0248 -91.0226 -91.0226 -91.0190 -91.0190 -91.0190 -91.0190 -90.5588 -90.5588 -90.5550 -90.5550 -90.5549 -90.5549 -90.5519 -90.5519 -90.3398 -90.3398 -90.3325 -90.3325 -90.3229 -90.3229 -90.3156 -90.3156 -47.9941 -47.9941 -24.6880 -24.6880 -24.0471 -24.0471 -24.0192 -24.0192 -1.3563 -1.3563 1.4974 1.4974 2.7111 2.7111 2.8502 2.8502 4.1733 4.1733 5.1156 5.1156 5.1312 5.1312 5.4238 5.4238 6.0117 6.0117 6.0441 6.0441 6.5695 6.5695 6.9774 6.9774 7.2321 7.2321 7.4807 7.4807 7.5364 7.5364 8.8756 8.8756 10.4492 10.4492 11.1330 11.1330 11.5058 11.5058 12.2495 12.2495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0576 0.2156 ( 9392 PWs) bands (ev): -91.0248 -91.0248 -91.0226 -91.0226 -91.0190 -91.0190 -91.0190 -91.0190 -90.5587 -90.5587 -90.5551 -90.5551 -90.5550 -90.5550 -90.5519 -90.5519 -90.3398 -90.3398 -90.3325 -90.3325 -90.3229 -90.3229 -90.3156 -90.3156 -47.9941 -47.9941 -24.6880 -24.6880 -24.0471 -24.0471 -24.0192 -24.0192 -1.1891 -1.1891 1.2089 1.2089 1.8892 1.8892 3.8041 3.8041 4.1174 4.1174 4.8661 4.8661 5.1843 5.1843 5.4307 5.4307 5.6668 5.6668 6.2371 6.2371 6.6381 6.6381 7.1237 7.1237 7.1665 7.1665 7.8207 7.8207 8.2906 8.2906 9.0386 9.0386 10.5047 10.5047 11.0912 11.0912 11.5577 11.5577 12.5460 12.5460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0576 0.4313 ( 9412 PWs) bands (ev): -91.0248 -91.0248 -91.0226 -91.0226 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5553 -90.5553 -90.5550 -90.5550 -90.5519 -90.5519 -90.3398 -90.3398 -90.3325 -90.3325 -90.3229 -90.3229 -90.3156 -90.3156 -47.9941 -47.9941 -24.6880 -24.6880 -24.0471 -24.0471 -24.0192 -24.0192 -0.7093 -0.7093 0.2018 0.2018 2.1877 2.1877 3.2218 3.2218 4.3003 4.3003 4.9319 4.9319 4.9582 4.9582 5.4084 5.4084 6.0704 6.0704 6.4500 6.4500 6.5488 6.5488 7.3110 7.3110 7.6000 7.6000 8.7493 8.7493 9.0308 9.0308 9.3514 9.3514 10.1361 10.1361 10.2339 10.2339 12.0772 12.0772 12.5142 12.5142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0855 0.0855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2968 0.1540 ( 9396 PWs) bands (ev): -91.0244 -91.0244 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5586 -90.5586 -90.5551 -90.5551 -90.5550 -90.5550 -90.5519 -90.5519 -90.3366 -90.3366 -90.3293 -90.3293 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6898 -24.6898 -24.0507 -24.0507 -24.0189 -24.0189 -0.7421 -0.7421 1.8652 1.8652 2.3775 2.3775 2.8780 2.8780 3.4511 3.4511 4.2581 4.2581 4.3505 4.3505 4.8666 4.8666 5.1463 5.1463 5.7020 5.7020 6.2982 6.2982 7.4532 7.4532 8.1132 8.1132 8.7818 8.7818 9.0992 9.0992 9.9325 9.9325 10.1259 10.1259 11.0957 11.0957 11.5618 11.5618 12.1202 12.1202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2968 0.3697 ( 9405 PWs) bands (ev): -91.0244 -91.0244 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3366 -90.3366 -90.3293 -90.3293 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6897 -24.6897 -24.0507 -24.0507 -24.0188 -24.0188 -0.3540 -0.3540 0.9740 0.9740 2.2664 2.2664 2.6588 2.6588 3.4570 3.4570 4.0986 4.0986 4.7286 4.7286 5.1504 5.1504 5.8972 5.8972 6.1590 6.1590 6.6513 6.6513 7.0804 7.0804 7.7431 7.7431 8.5581 8.5581 8.9100 8.9100 9.8704 9.8704 10.3268 10.3268 11.1524 11.1524 11.7060 11.7060 12.0534 12.0534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2968 0.5853 ( 9399 PWs) bands (ev): -91.0244 -91.0244 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5553 -90.5553 -90.5551 -90.5551 -90.5519 -90.5519 -90.3366 -90.3366 -90.3293 -90.3293 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6897 -24.6897 -24.0507 -24.0507 -24.0188 -24.0188 -0.0439 -0.0439 0.5045 0.5045 2.2186 2.2186 2.7912 2.7912 3.3975 3.3975 3.7691 3.7691 4.9210 4.9210 5.5989 5.5989 5.8415 5.8415 6.3309 6.3309 6.8104 6.8104 7.1201 7.1201 7.7353 7.7353 8.1243 8.1243 8.7524 8.7524 10.0363 10.0363 10.3020 10.3020 11.3393 11.3393 11.8454 11.8454 11.9394 11.9394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0695 0.0695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2968-0.2772 ( 9404 PWs) bands (ev): -91.0244 -91.0244 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5586 -90.5586 -90.5551 -90.5551 -90.5551 -90.5551 -90.5519 -90.5519 -90.3366 -90.3366 -90.3293 -90.3293 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6898 -24.6898 -24.0507 -24.0507 -24.0189 -24.0189 -0.5566 -0.5566 1.3979 1.3979 2.2863 2.2863 2.6501 2.6501 3.5078 3.5078 4.4493 4.4493 4.5355 4.5355 4.7839 4.7839 5.5794 5.5794 6.1178 6.1178 6.2498 6.2498 7.4408 7.4408 7.7660 7.7660 8.7281 8.7281 9.1332 9.1332 9.7723 9.7723 10.2666 10.2666 11.0113 11.0113 11.6249 11.6249 12.1463 12.1463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3072 0.3072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2968-0.0616 ( 9402 PWs) bands (ev): -91.0244 -91.0244 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5587 -90.5587 -90.5551 -90.5551 -90.5550 -90.5550 -90.5519 -90.5519 -90.3366 -90.3366 -90.3293 -90.3293 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6898 -24.6898 -24.0507 -24.0507 -24.0189 -24.0189 -0.8125 -0.8125 1.9529 1.9529 2.6843 2.6843 3.1427 3.1427 3.2944 3.2944 3.8575 3.8575 4.2655 4.2655 4.6937 4.6937 5.4562 5.4562 5.5769 5.5769 6.1082 6.1082 7.4482 7.4482 8.4218 8.4218 8.7319 8.7319 8.9089 8.9089 9.8721 9.8721 10.2685 10.2685 11.3485 11.3485 11.5562 11.5562 11.9639 11.9639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2521 0.2521 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5028 0.2310 ( 9402 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5551 -90.5551 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 -0.0487 -0.0487 1.6016 1.6016 2.0259 2.0259 2.4981 2.4981 3.2622 3.2622 3.7038 3.7038 4.4530 4.4530 4.6444 4.6444 5.6646 5.6646 6.0607 6.0607 6.3970 6.3970 7.2384 7.2384 7.8271 7.8271 8.7079 8.7079 9.4234 9.4234 9.8582 9.8582 9.9858 9.9858 11.4099 11.4099 11.5589 11.5589 12.2504 12.2504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6617 0.6617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5028 0.4467 ( 9394 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.4149 0.4149 1.2026 1.2026 1.3425 1.3425 2.1275 2.1275 3.8039 3.8039 4.6223 4.6223 4.8332 4.8332 5.0096 5.0096 5.5623 5.5623 5.7453 5.7453 5.9886 5.9886 6.6136 6.6136 7.8657 7.8657 8.6029 8.6029 9.1789 9.1789 9.7401 9.7401 10.2014 10.2014 11.5130 11.5130 11.6043 11.6043 12.3632 12.3632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5028 0.6623 ( 9394 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.3385 0.3385 1.2919 1.2919 1.3855 1.3855 2.1526 2.1526 3.7495 3.7495 4.4604 4.4604 4.8454 4.8454 5.0140 5.0140 5.4232 5.4232 5.8239 5.8239 6.1629 6.1629 6.7301 6.7301 7.7075 7.7075 8.6193 8.6193 9.2848 9.2848 9.7279 9.7279 10.1728 10.1728 11.5113 11.5113 11.6066 11.6066 12.3364 12.3364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5028-0.2002 ( 9410 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5551 -90.5551 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0527 -24.0527 -24.0186 -24.0186 -0.0939 -0.0939 1.6657 1.6657 2.1134 2.1134 2.5909 2.5909 3.1473 3.1473 3.6597 3.6597 4.3483 4.3483 4.5789 4.5789 5.7897 5.7897 5.8636 5.8636 6.4836 6.4836 7.3326 7.3326 7.9228 7.9228 8.7679 8.7679 9.3715 9.3715 9.8676 9.8676 9.9723 9.9723 11.3573 11.3573 11.5906 11.5906 12.2654 12.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0232 0.0232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5028 0.0154 ( 9385 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5551 -90.5551 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0527 -24.0527 -24.0187 -24.0187 -0.2308 -0.2308 2.0972 2.0972 2.2652 2.2652 2.6675 2.6675 2.9351 2.9351 3.9318 3.9318 3.9899 3.9899 4.1295 4.1295 5.0479 5.0479 6.5146 6.5146 6.6139 6.6139 7.3008 7.3008 8.5384 8.5384 8.9901 8.9901 9.1868 9.1868 9.8111 9.8111 9.8574 9.8574 11.1888 11.1888 12.0282 12.0282 12.1724 12.1724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7088 0.3081 ( 9399 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.7267 0.7267 0.9531 0.9531 1.1784 1.1784 2.6950 2.6950 2.9616 2.9616 3.9275 3.9275 4.9664 4.9664 5.0463 5.0463 6.0241 6.0241 6.3465 6.3465 6.5080 6.5080 6.7508 6.7508 7.5032 7.5032 8.2757 8.2757 9.2924 9.2924 9.9796 9.9796 10.4248 10.4248 11.2545 11.2545 11.5852 11.5852 12.1986 12.1986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7088 0.5237 ( 9384 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.5466 0.5466 1.0006 1.0006 1.3940 1.3940 1.9705 1.9705 4.2641 4.2641 4.5424 4.5424 5.0254 5.0254 5.1867 5.1867 5.3747 5.3747 5.5953 5.5953 5.9643 5.9643 6.0913 6.0913 8.4797 8.4797 8.5115 8.5115 8.8251 8.8251 9.7302 9.7302 10.2148 10.2148 11.5563 11.5563 11.5999 11.5999 12.4275 12.4275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7088 0.7393 ( 9400 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.6817 0.6817 1.0067 1.0067 1.1481 1.1481 2.5605 2.5605 3.1370 3.1370 4.0832 4.0832 5.0266 5.0266 5.0902 5.0902 5.8231 5.8231 6.2111 6.2111 6.3978 6.3978 6.6838 6.6838 7.6316 7.6316 8.3216 8.3216 9.2574 9.2574 9.9177 9.9177 10.3840 10.3840 11.3179 11.3179 11.5840 11.5840 12.2438 12.2438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7088-0.1232 ( 9392 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5552 -90.5552 -90.5552 -90.5552 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.7034 0.7034 1.1314 1.1314 1.4566 1.4566 2.0305 2.0305 3.1178 3.1178 3.5333 3.5333 4.7710 4.7710 4.8489 4.8489 6.0444 6.0444 6.9456 6.9456 7.0741 7.0741 7.2600 7.2600 7.6485 7.6485 7.9836 7.9836 9.3700 9.3700 10.3303 10.3303 10.5264 10.5264 10.7881 10.7881 11.7752 11.7752 12.2378 12.2378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7088 0.0924 ( 9391 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5552 -90.5552 -90.5552 -90.5552 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.6816 0.6816 1.2211 1.2211 1.4985 1.4985 1.8966 1.8966 3.0401 3.0401 3.6285 3.6285 4.7747 4.7747 4.8316 4.8316 5.8975 5.8975 7.0512 7.0512 7.1590 7.1590 7.3325 7.3325 7.6875 7.6875 7.9577 7.9577 9.3737 9.3737 10.3731 10.3731 10.5144 10.5144 10.7109 10.7109 11.8468 11.8468 12.3100 12.3100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.9148 0.3851 ( 9395 PWs) bands (ev): -91.0244 -91.0244 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5553 -90.5553 -90.5551 -90.5551 -90.5519 -90.5519 -90.3366 -90.3366 -90.3294 -90.3294 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6897 -24.6897 -24.0507 -24.0507 -24.0188 -24.0188 -0.1169 -0.1169 0.6015 0.6015 2.2276 2.2276 2.7607 2.7607 3.4067 3.4067 3.8240 3.8240 4.8853 4.8853 5.5673 5.5673 5.7532 5.7532 6.4921 6.4921 6.6638 6.6638 7.1135 7.1135 7.6936 7.6936 8.2464 8.2464 8.7715 8.7715 10.0031 10.0031 10.3118 10.3118 11.3084 11.3084 11.8102 11.8102 11.9672 11.9672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0180 0.0180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.9148 0.6007 ( 9390 PWs) bands (ev): -91.0244 -91.0244 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5553 -90.5553 -90.5550 -90.5550 -90.5519 -90.5519 -90.3366 -90.3366 -90.3294 -90.3294 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6897 -24.6897 -24.0507 -24.0507 -24.0188 -24.0188 -0.1850 -0.1850 0.5361 0.5361 2.4171 2.4171 3.1241 3.1241 3.3439 3.3439 4.1746 4.1746 4.3957 4.3957 5.1406 5.1406 5.8287 5.8287 6.4012 6.4012 6.6979 6.6979 6.9698 6.9698 7.7484 7.7484 8.3800 8.3800 8.6728 8.6728 9.9567 9.9567 10.1069 10.1069 11.7309 11.7309 11.8895 11.8895 11.9626 11.9626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9627 0.9627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.9148 0.8163 ( 9401 PWs) bands (ev): -91.0243 -91.0243 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5583 -90.5583 -90.5553 -90.5553 -90.5552 -90.5552 -90.5519 -90.5519 -90.3366 -90.3366 -90.3294 -90.3294 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6897 -24.6897 -24.0507 -24.0507 -24.0188 -24.0188 0.0631 0.0631 0.7675 0.7675 1.9515 1.9515 2.0944 2.0944 3.1587 3.1587 3.8912 3.8912 5.4074 5.4074 5.8009 5.8009 6.1639 6.1639 6.4327 6.4327 7.0596 7.0596 7.2026 7.2026 7.3696 7.3696 8.2773 8.2773 8.8197 8.8197 10.1331 10.1331 10.6941 10.6941 10.9202 10.9202 11.6501 11.6501 11.9861 11.9861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.9148-0.0462 ( 9408 PWs) bands (ev): -91.0243 -91.0243 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5582 -90.5582 -90.5553 -90.5553 -90.5553 -90.5553 -90.5519 -90.5519 -90.3366 -90.3366 -90.3294 -90.3294 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6897 -24.6897 -24.0507 -24.0507 -24.0188 -24.0188 0.5797 0.5797 0.9951 0.9951 1.2275 1.2275 1.7512 1.7512 2.4045 2.4045 4.4889 4.4889 5.5525 5.5525 5.7971 5.7971 6.5751 6.5751 6.9166 6.9166 7.0090 7.0090 7.3584 7.3584 7.8209 7.8209 8.1400 8.1400 8.7698 8.7698 10.0101 10.0101 11.0435 11.0435 11.1296 11.1296 11.6288 11.6288 12.2280 12.2281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0204 0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.9148 0.1694 ( 9397 PWs) bands (ev): -91.0243 -91.0243 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5583 -90.5583 -90.5553 -90.5553 -90.5552 -90.5552 -90.5519 -90.5519 -90.3366 -90.3366 -90.3294 -90.3294 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6897 -24.6897 -24.0507 -24.0507 -24.0188 -24.0188 0.2617 0.2617 0.9306 0.9306 1.5745 1.5745 1.8782 1.8782 2.7474 2.7474 4.2269 4.2269 5.3739 5.3739 6.0360 6.0360 6.4149 6.4149 6.7369 6.7369 6.9838 6.9838 7.2717 7.2717 7.3916 7.3916 8.3158 8.3158 8.8030 8.8030 10.1124 10.1124 10.8584 10.8584 11.0514 11.0514 11.5424 11.5424 12.0621 12.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3212-0.0770 ( 9424 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5553 -90.5553 -90.5550 -90.5550 -90.5519 -90.5519 -90.3389 -90.3389 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6886 -24.6886 -24.0482 -24.0482 -24.0191 -24.0191 -0.7660 -0.7660 0.4729 0.4729 2.7030 2.7030 3.6320 3.6320 3.6992 3.6992 4.2680 4.2680 4.4591 4.4591 5.1969 5.1969 6.0765 6.0765 6.3093 6.3093 7.0574 7.0574 7.3590 7.3590 7.5854 7.5854 8.0703 8.0703 8.5508 8.5508 9.8264 9.8264 10.1944 10.1944 10.6599 10.6599 11.7919 11.7919 12.3254 12.3255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3212 0.1386 ( 9407 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5553 -90.5553 -90.5550 -90.5550 -90.5519 -90.5519 -90.3389 -90.3389 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6885 -24.6885 -24.0482 -24.0482 -24.0191 -24.0191 -0.7195 -0.7195 0.5164 0.5164 2.3166 2.3166 3.4057 3.4057 3.9351 3.9351 4.2530 4.2530 4.6033 4.6033 5.5308 5.5308 6.0300 6.0300 6.3288 6.3288 7.0705 7.0705 7.2805 7.2805 7.5545 7.5545 8.0274 8.0274 8.7830 8.7830 9.8193 9.8193 10.3396 10.3396 10.7341 10.7341 11.6786 11.6786 12.2662 12.2662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3212 0.3543 ( 9410 PWs) bands (ev): -91.0246 -91.0246 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5583 -90.5583 -90.5553 -90.5553 -90.5552 -90.5552 -90.5519 -90.5519 -90.3389 -90.3389 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6885 -24.6885 -24.0482 -24.0482 -24.0191 -24.0191 -0.3552 -0.3552 0.7989 0.7989 1.1779 1.1779 2.4753 2.4753 3.4952 3.4952 4.9623 4.9623 5.7659 5.7659 5.9081 5.9081 6.3887 6.3887 6.7151 6.7151 6.9081 6.9081 6.9623 6.9623 7.4370 7.4370 8.2928 8.2928 9.4338 9.4338 10.0345 10.0345 10.8621 10.8621 11.1757 11.1757 11.4070 11.4070 11.7104 11.7104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3212-0.5083 ( 9408 PWs) bands (ev): -91.0246 -91.0246 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5581 -90.5581 -90.5554 -90.5554 -90.5553 -90.5553 -90.5519 -90.5519 -90.3389 -90.3389 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6885 -24.6885 -24.0482 -24.0482 -24.0191 -24.0191 0.0251 0.0251 0.4685 0.4685 1.1852 1.1852 2.0079 2.0079 3.3715 3.3715 5.0947 5.0947 6.1026 6.1026 6.1692 6.1692 6.4780 6.4780 6.6010 6.6010 6.8572 6.8572 7.3062 7.3062 7.4832 7.4832 8.6770 8.6770 8.9152 8.9152 10.5552 10.5552 11.0332 11.0332 11.0905 11.0905 11.5026 11.5026 11.6564 11.6564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9499 0.9499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3212-0.2927 ( 9401 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5583 -90.5583 -90.5553 -90.5553 -90.5552 -90.5552 -90.5519 -90.5519 -90.3389 -90.3389 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6885 -24.6885 -24.0482 -24.0482 -24.0191 -24.0191 -0.4898 -0.4898 0.7168 0.7168 1.4500 1.4500 2.7389 2.7389 3.5978 3.5978 4.8184 4.8184 5.4475 5.4475 5.8823 5.8823 6.2545 6.2545 6.5408 6.5408 6.9590 6.9590 7.0722 7.0722 7.4305 7.4305 8.1778 8.1778 9.3848 9.3848 9.8997 9.8997 10.7347 10.7347 11.0772 11.0772 11.3712 11.3712 11.9104 11.9104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1152-0.0000 ( 9424 PWs) bands (ev): -91.0248 -91.0248 -91.0226 -91.0226 -91.0190 -91.0190 -91.0190 -91.0190 -90.5586 -90.5586 -90.5552 -90.5552 -90.5549 -90.5549 -90.5519 -90.5519 -90.3398 -90.3398 -90.3325 -90.3325 -90.3229 -90.3229 -90.3156 -90.3156 -47.9941 -47.9941 -24.6880 -24.6880 -24.0471 -24.0471 -24.0192 -24.0192 -1.1021 -1.1021 0.6974 0.6974 2.9190 2.9190 2.9994 2.9994 4.5221 4.5221 4.5992 4.5992 5.1337 5.1337 5.3487 5.3487 5.7629 5.7629 5.9547 5.9547 6.5048 6.5048 7.5468 7.5468 7.7194 7.7194 7.7248 7.7248 8.2719 8.2719 9.0755 9.0755 10.3112 10.3112 10.5804 10.5804 12.0195 12.0195 12.5545 12.5545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1152 0.2156 ( 9409 PWs) bands (ev): -91.0248 -91.0248 -91.0226 -91.0226 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3398 -90.3398 -90.3325 -90.3325 -90.3229 -90.3229 -90.3156 -90.3156 -47.9941 -47.9941 -24.6880 -24.6880 -24.0471 -24.0471 -24.0192 -24.0192 -0.9372 -0.9372 0.8292 0.8292 1.6124 1.6124 3.3751 3.3751 4.4141 4.4141 4.9917 4.9917 5.3677 5.3677 5.4895 5.4895 5.6745 5.6745 6.2946 6.2946 6.6643 6.6643 7.1185 7.1185 7.3098 7.3098 8.3937 8.3937 8.8875 8.8875 9.3496 9.3496 10.4552 10.4552 10.8771 10.8771 11.8016 11.8016 12.0890 12.0891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1152 0.4313 ( 9416 PWs) bands (ev): -91.0248 -91.0248 -91.0226 -91.0226 -91.0190 -91.0190 -91.0190 -91.0190 -90.5583 -90.5583 -90.5553 -90.5553 -90.5552 -90.5552 -90.5519 -90.5519 -90.3398 -90.3398 -90.3325 -90.3325 -90.3229 -90.3229 -90.3156 -90.3156 -47.9941 -47.9941 -24.6880 -24.6880 -24.0471 -24.0471 -24.0192 -24.0192 -0.4654 -0.4654 0.4321 0.4321 1.3230 1.3230 2.4177 2.4177 4.8158 4.8158 5.1588 5.1588 5.2021 5.2021 5.6151 5.6151 6.4336 6.4336 6.6841 6.6841 6.7138 6.7138 7.0043 7.0043 7.3917 7.3917 9.3068 9.3068 9.4122 9.4122 9.8106 9.8106 10.5019 10.5019 10.5892 10.5892 11.6860 11.6860 12.1934 12.1935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0908 0.0770 ( 9395 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5587 -90.5587 -90.5551 -90.5551 -90.5550 -90.5550 -90.5519 -90.5519 -90.3390 -90.3390 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6886 -24.6886 -24.0482 -24.0482 -24.0191 -24.0191 -1.0959 -1.0959 1.2323 1.2323 2.4685 2.4685 3.4547 3.4547 3.9853 3.9853 4.5697 4.5697 4.7376 4.7376 5.0800 5.0800 5.6036 5.6036 5.7747 5.7747 6.6759 6.6759 7.5085 7.5085 7.5620 7.5620 7.7907 7.7907 8.4005 8.4005 10.0045 10.0045 10.2977 10.2977 10.8145 10.8145 11.4303 11.4303 12.4106 12.4106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0908 0.2927 ( 9408 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3389 -90.3389 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6885 -24.6885 -24.0482 -24.0482 -24.0191 -24.0191 -0.8143 -0.8143 1.0293 1.0293 1.6515 1.6515 3.3301 3.3301 3.9262 3.9262 4.4578 4.4578 5.0578 5.0578 5.6246 5.6246 5.8471 5.8471 6.1492 6.1492 7.0401 7.0401 7.2383 7.2383 7.3582 7.3582 7.9239 7.9239 9.1426 9.1426 9.9955 9.9955 10.4212 10.4212 10.9859 10.9859 11.2496 11.2496 12.2451 12.2451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0908 0.5083 ( 9405 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5583 -90.5583 -90.5553 -90.5553 -90.5551 -90.5551 -90.5519 -90.5519 -90.3389 -90.3389 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6885 -24.6885 -24.0482 -24.0482 -24.0191 -24.0191 -0.2904 -0.2904 0.1749 0.1749 1.9737 1.9737 2.7003 2.7003 3.6269 3.6269 4.6758 4.6758 5.1441 5.1441 5.8045 5.8045 6.2730 6.2730 6.8166 6.8166 7.0828 7.0828 7.2182 7.2182 7.4636 7.4636 8.3544 8.3544 8.6434 8.6434 10.1779 10.1779 10.3959 10.3959 10.9180 10.9180 11.7755 11.7755 12.1242 12.1242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0908-0.3543 ( 9413 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3389 -90.3389 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6885 -24.6885 -24.0482 -24.0482 -24.0191 -24.0191 -0.6771 -0.6771 0.7596 0.7596 1.7242 1.7242 3.1171 3.1171 3.7856 3.7856 4.5770 4.5770 5.0761 5.0761 5.8131 5.8131 6.0746 6.0746 6.2176 6.2176 7.0612 7.0612 7.1699 7.1699 7.4255 7.4255 8.0291 8.0291 9.2225 9.2225 9.8502 9.8502 10.5512 10.5512 10.9496 10.9496 11.3826 11.3826 12.1138 12.1138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0908-0.1386 ( 9395 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5587 -90.5587 -90.5551 -90.5551 -90.5550 -90.5550 -90.5519 -90.5519 -90.3390 -90.3390 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6886 -24.6886 -24.0482 -24.0482 -24.0191 -24.0191 -1.0485 -1.0485 1.2547 1.2547 2.1037 2.1037 3.7953 3.7953 3.8429 3.8429 4.4925 4.4925 4.7642 4.7642 5.1192 5.1192 5.6274 5.6274 5.9495 5.9495 6.7647 6.7647 7.4459 7.4459 7.4717 7.4717 7.7710 7.7710 8.6143 8.6143 10.0793 10.0793 10.2896 10.2896 10.8774 10.8774 11.3175 11.3175 12.4310 12.4310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4452 0.2310 ( 9408 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.1127 0.1127 1.2631 1.2631 2.0490 2.0490 2.8141 2.8141 2.8317 2.8317 3.4478 3.4478 4.8775 4.8775 4.9850 4.9850 5.4756 5.4756 6.3962 6.3962 6.6735 6.6735 7.0718 7.0718 7.2788 7.2788 8.9378 8.9378 9.2407 9.2407 9.8644 9.8644 9.9671 9.9671 11.0789 11.0789 11.4961 11.4961 12.6526 12.6526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4452 0.4467 ( 9399 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.5745 0.5745 0.9848 0.9848 1.3690 1.3690 2.7069 2.7069 2.9118 2.9118 4.0484 4.0484 4.4337 4.4337 5.6027 5.6027 5.8613 5.8613 6.1823 6.1823 6.5428 6.5428 6.9484 6.9484 7.3742 7.3742 8.3331 8.3331 9.3258 9.3258 9.9794 9.9794 10.3149 10.3149 11.2263 11.2263 11.5409 11.5409 12.2835 12.2835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4452 0.6623 ( 9398 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.4983 0.4983 1.0071 1.0071 1.4765 1.4765 2.7123 2.7123 2.8856 2.8856 4.1290 4.1290 4.2586 4.2586 5.7548 5.7548 5.7997 5.7997 6.0909 6.0909 6.5939 6.5939 7.0141 7.0141 7.2812 7.2812 8.3911 8.3911 9.3395 9.3395 9.9763 9.9763 10.2444 10.2444 11.2012 11.2012 11.5178 11.5178 12.3419 12.3419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4452-0.2002 ( 9405 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5551 -90.5551 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.0678 0.0678 1.3247 1.3247 2.0787 2.0787 2.7832 2.7832 2.8996 2.8996 3.4175 3.4175 4.8428 4.8428 5.0446 5.0446 5.3334 5.3334 6.2936 6.2936 6.6832 6.6832 7.1512 7.1512 7.3473 7.3473 8.9407 8.9407 9.2690 9.2690 9.8541 9.8541 9.9497 9.9497 11.1147 11.1147 11.5020 11.5020 12.6110 12.6110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4452 0.0154 ( 9410 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5551 -90.5551 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0527 -24.0527 -24.0186 -24.0186 -0.0684 -0.0684 1.7094 1.7094 1.9583 1.9583 2.4285 2.4285 3.3313 3.3313 3.9866 3.9866 4.2662 4.2662 4.4172 4.4172 5.9577 5.9577 6.0279 6.0279 6.1472 6.1472 7.2551 7.2551 7.9600 7.9600 8.6207 8.6207 9.4375 9.4375 9.8459 9.8459 10.0370 10.0370 11.4306 11.4306 11.7655 11.7655 12.0179 12.0179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6512 0.3081 ( 9400 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.4226 0.4226 1.0355 1.0355 1.5910 1.5910 2.7142 2.7142 2.8644 2.8644 4.0745 4.0745 4.2423 4.2423 5.6343 5.6343 5.9674 5.9674 6.0263 6.0263 6.6500 6.6500 7.0347 7.0347 7.1988 7.1988 8.4708 8.4708 9.3458 9.3458 9.9682 9.9682 10.1709 10.1709 11.1681 11.1681 11.4996 11.4996 12.4074 12.4074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6512 0.5237 ( 9400 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.2432 0.2432 1.4169 1.4169 1.4763 1.4763 2.0676 2.0676 3.9911 3.9911 4.2794 4.2794 4.5885 4.5885 5.1589 5.1589 5.4189 5.4189 5.5902 5.5902 6.4214 6.4214 6.7267 6.7267 7.6116 7.6116 8.7232 8.7232 9.3352 9.3352 9.6785 9.6785 10.1517 10.1517 11.5608 11.5608 11.6347 11.6347 12.2990 12.2990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3886 0.3886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6512 0.7393 ( 9403 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.3780 0.3780 1.0961 1.0961 1.5586 1.5586 2.6227 2.6227 2.9933 2.9933 4.1197 4.1197 4.3930 4.3930 5.4874 5.4874 5.8169 5.8169 6.0584 6.0584 6.5408 6.5408 6.9912 6.9912 7.3189 7.3189 8.4691 8.4691 9.3736 9.3736 9.9197 9.9197 10.1443 10.1443 11.2397 11.2397 11.5203 11.5203 12.3721 12.3721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6512-0.1232 ( 9389 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5552 -90.5552 -90.5552 -90.5552 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.7786 0.7786 0.8109 0.8109 1.6479 1.6479 2.1510 2.1510 3.3432 3.3432 3.4396 3.4396 4.2532 4.2532 5.4402 5.4402 6.3531 6.3531 6.4731 6.4731 6.9242 6.9242 7.1651 7.1651 7.3032 7.3032 8.2658 8.2658 9.3298 9.3298 10.2059 10.2059 10.4296 10.4296 10.9023 10.9023 11.5464 11.5464 12.4807 12.4807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6512 0.0924 ( 9382 PWs) bands (ev): -91.0239 -91.0239 -91.0234 -91.0234 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5552 -90.5552 -90.5552 -90.5552 -90.5519 -90.5519 -90.3332 -90.3332 -90.3295 -90.3295 -90.3260 -90.3260 -90.3222 -90.3222 -47.9938 -47.9938 -24.6907 -24.6907 -24.0526 -24.0526 -24.0186 -24.0186 0.7589 0.7589 0.8866 0.8866 1.5793 1.5793 2.1455 2.1455 3.3125 3.3125 3.4157 3.4157 4.3714 4.3714 5.3006 5.3006 6.2893 6.2893 6.5905 6.5905 6.9733 6.9733 7.1792 7.1792 7.3926 7.3926 8.1868 8.1868 9.3444 9.3444 10.2396 10.2396 10.4678 10.4678 10.8876 10.8876 11.5924 11.5924 12.3921 12.3921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8572 0.3851 ( 9395 PWs) bands (ev): -91.0244 -91.0244 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5553 -90.5553 -90.5551 -90.5551 -90.5519 -90.5519 -90.3366 -90.3366 -90.3294 -90.3294 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6897 -24.6897 -24.0507 -24.0507 -24.0188 -24.0188 -0.1169 -0.1169 0.6015 0.6015 2.2276 2.2276 2.7607 2.7607 3.4067 3.4067 3.8240 3.8240 4.8853 4.8853 5.5673 5.5673 5.7532 5.7532 6.4921 6.4921 6.6638 6.6638 7.1135 7.1135 7.6936 7.6936 8.2464 8.2464 8.7715 8.7715 10.0031 10.0031 10.3118 10.3118 11.3084 11.3084 11.8102 11.8102 11.9672 11.9672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0180 0.0180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8572 0.6007 ( 9390 PWs) bands (ev): -91.0244 -91.0244 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5553 -90.5553 -90.5550 -90.5550 -90.5519 -90.5519 -90.3366 -90.3366 -90.3294 -90.3294 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6897 -24.6897 -24.0507 -24.0507 -24.0188 -24.0188 -0.1850 -0.1850 0.5361 0.5361 2.4171 2.4171 3.1241 3.1241 3.3439 3.3439 4.1746 4.1746 4.3957 4.3957 5.1406 5.1406 5.8287 5.8287 6.4012 6.4012 6.6979 6.6979 6.9698 6.9698 7.7484 7.7484 8.3800 8.3800 8.6728 8.6728 9.9567 9.9567 10.1069 10.1069 11.7309 11.7309 11.8895 11.8895 11.9626 11.9626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9627 0.9627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8572 0.8163 ( 9401 PWs) bands (ev): -91.0243 -91.0243 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5583 -90.5583 -90.5553 -90.5553 -90.5552 -90.5552 -90.5519 -90.5519 -90.3366 -90.3366 -90.3294 -90.3294 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6897 -24.6897 -24.0507 -24.0507 -24.0188 -24.0188 0.0631 0.0631 0.7675 0.7675 1.9515 1.9515 2.0944 2.0944 3.1587 3.1587 3.8912 3.8912 5.4074 5.4074 5.8009 5.8009 6.1639 6.1639 6.4327 6.4327 7.0596 7.0596 7.2026 7.2026 7.3696 7.3696 8.2773 8.2773 8.8197 8.8197 10.1331 10.1331 10.6941 10.6941 10.9202 10.9202 11.6501 11.6501 11.9861 11.9861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8572-0.0462 ( 9408 PWs) bands (ev): -91.0243 -91.0243 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5582 -90.5582 -90.5553 -90.5553 -90.5553 -90.5553 -90.5519 -90.5519 -90.3366 -90.3366 -90.3294 -90.3294 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6897 -24.6897 -24.0507 -24.0507 -24.0188 -24.0188 0.5797 0.5797 0.9951 0.9951 1.2275 1.2275 1.7512 1.7512 2.4045 2.4045 4.4889 4.4889 5.5525 5.5525 5.7971 5.7971 6.5751 6.5751 6.9166 6.9166 7.0090 7.0090 7.3584 7.3584 7.8209 7.8209 8.1400 8.1400 8.7698 8.7698 10.0101 10.0101 11.0435 11.0435 11.1296 11.1296 11.6288 11.6288 12.2280 12.2280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0204 0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8572 0.1694 ( 9397 PWs) bands (ev): -91.0243 -91.0243 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5583 -90.5583 -90.5553 -90.5553 -90.5552 -90.5552 -90.5519 -90.5519 -90.3366 -90.3366 -90.3294 -90.3294 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6897 -24.6897 -24.0507 -24.0507 -24.0188 -24.0188 0.2617 0.2617 0.9306 0.9306 1.5745 1.5745 1.8782 1.8782 2.7474 2.7474 4.2269 4.2269 5.3739 5.3739 6.0360 6.0360 6.4149 6.4149 6.7369 6.7369 6.9838 6.9838 7.2717 7.2717 7.3916 7.3916 8.3158 8.3158 8.8030 8.8030 10.1124 10.1124 10.8584 10.8584 11.0514 11.0514 11.5424 11.5424 12.0621 12.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0632 0.4621 ( 9414 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5553 -90.5553 -90.5550 -90.5550 -90.5519 -90.5519 -90.3389 -90.3389 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6885 -24.6885 -24.0482 -24.0482 -24.0191 -24.0191 -0.4223 -0.4223 -0.0225 -0.0225 2.9208 2.9208 3.3905 3.3905 3.9250 3.9250 4.0129 4.0129 4.3417 4.3417 4.9922 4.9922 6.5022 6.5022 6.9351 6.9351 7.1492 7.1492 7.3687 7.3687 7.5734 7.5734 7.8810 7.8810 8.4859 8.4859 9.7588 9.7588 9.9726 9.9726 10.7788 10.7788 12.0134 12.0134 12.4357 12.4357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0632 0.6777 ( 9424 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5554 -90.5554 -90.5550 -90.5550 -90.5519 -90.5519 -90.3389 -90.3389 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6885 -24.6885 -24.0482 -24.0482 -24.0191 -24.0191 -0.3777 -0.3777 0.0246 0.0246 2.5314 2.5314 3.1222 3.1222 3.8484 3.8484 4.3999 4.3999 4.4618 4.4618 5.3270 5.3270 6.4057 6.4057 7.0083 7.0083 7.0235 7.0235 7.3281 7.3281 7.5154 7.5154 8.0828 8.0828 8.5090 8.5090 9.9038 9.9038 10.0844 10.0844 10.8246 10.8246 11.9530 11.9530 12.3594 12.3594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0632 0.8934 ( 9412 PWs) bands (ev): -91.0246 -91.0246 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5582 -90.5582 -90.5554 -90.5554 -90.5552 -90.5552 -90.5519 -90.5519 -90.3389 -90.3389 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6885 -24.6885 -24.0482 -24.0482 -24.0191 -24.0191 -0.0232 -0.0232 0.3733 0.3733 1.3401 1.3401 2.1155 2.1155 3.4049 3.4049 5.0297 5.0297 5.9989 5.9989 6.0907 6.0907 6.4376 6.4376 6.5959 6.5959 6.9173 6.9173 7.3504 7.3504 7.4213 7.4213 8.7131 8.7131 8.7670 8.7670 10.5846 10.5846 10.8566 10.8566 11.0540 11.0540 11.6176 11.6176 11.6487 11.6487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5722 0.5722 0.0249 0.0249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0632 0.0308 ( 9408 PWs) bands (ev): -91.0246 -91.0246 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5580 -90.5580 -90.5554 -90.5554 -90.5554 -90.5554 -90.5519 -90.5519 -90.3389 -90.3389 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6885 -24.6885 -24.0482 -24.0482 -24.0191 -24.0191 0.3890 0.3890 0.6462 0.6462 0.7055 0.7055 1.6456 1.6456 3.2884 3.2884 5.2397 5.2397 6.2931 6.2931 6.4781 6.4781 6.4996 6.4996 6.5825 6.5825 6.7453 6.7453 7.4340 7.4340 7.6025 7.6025 8.8915 8.8915 8.9019 8.9019 10.4565 10.4565 11.1677 11.1677 11.1845 11.1845 11.6392 11.6392 11.8976 11.8977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0632 0.2464 ( 9400 PWs) bands (ev): -91.0246 -91.0246 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5582 -90.5582 -90.5554 -90.5554 -90.5552 -90.5552 -90.5519 -90.5519 -90.3389 -90.3389 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6885 -24.6885 -24.0482 -24.0482 -24.0191 -24.0191 -0.1556 -0.1556 0.2498 0.2498 1.6501 1.6501 2.3905 2.3905 3.4995 3.4995 4.8655 4.8655 5.5920 5.5920 6.0108 6.0108 6.3073 6.3073 6.6879 6.6879 7.0315 7.0315 7.3335 7.3335 7.3754 7.3754 8.6057 8.6057 8.6358 8.6358 10.4949 10.4949 10.5355 10.5355 10.9847 10.9847 11.6924 11.6924 11.8822 11.8822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1728-0.0000 ( 9422 PWs) bands (ev): -91.0248 -91.0248 -91.0226 -91.0226 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5553 -90.5553 -90.5549 -90.5549 -90.5519 -90.5519 -90.3398 -90.3398 -90.3325 -90.3325 -90.3229 -90.3229 -90.3156 -90.3156 -47.9941 -47.9941 -24.6880 -24.6880 -24.0471 -24.0471 -24.0192 -24.0192 -0.7073 -0.7073 -0.0002 -0.0002 3.1805 3.1805 3.2987 3.2987 3.9331 3.9331 4.1894 4.1894 4.9728 4.9728 5.5263 5.5263 5.9178 5.9178 6.4568 6.4568 6.5706 6.5706 7.5529 7.5529 7.7224 7.7224 8.5437 8.5437 8.8322 8.8322 9.2805 9.2805 9.8211 9.8211 10.0290 10.0290 12.2662 12.2663 12.6351 12.6353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1728 0.2156 ( 9415 PWs) bands (ev): -91.0248 -91.0248 -91.0226 -91.0226 -91.0190 -91.0190 -91.0190 -91.0190 -90.5583 -90.5583 -90.5554 -90.5554 -90.5551 -90.5551 -90.5519 -90.5519 -90.3398 -90.3398 -90.3325 -90.3325 -90.3229 -90.3229 -90.3156 -90.3156 -47.9941 -47.9941 -24.6880 -24.6880 -24.0471 -24.0471 -24.0192 -24.0192 -0.5477 -0.5477 0.1602 0.1602 1.8759 1.8759 2.7992 2.7992 4.7805 4.7805 4.8708 4.8708 5.1426 5.1426 5.3155 5.3155 6.1929 6.1929 6.6036 6.6036 6.7114 6.7114 7.1872 7.1872 7.4867 7.4867 9.1569 9.1569 9.2157 9.2157 9.4653 9.4653 10.1298 10.1298 10.3736 10.3736 11.9263 11.9263 12.3328 12.3328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1728 0.4313 ( 9417 PWs) bands (ev): -91.0247 -91.0247 -91.0226 -91.0226 -91.0190 -91.0190 -91.0190 -91.0190 -90.5581 -90.5581 -90.5554 -90.5554 -90.5553 -90.5553 -90.5519 -90.5519 -90.3398 -90.3398 -90.3325 -90.3325 -90.3229 -90.3229 -90.3156 -90.3156 -47.9941 -47.9941 -24.6880 -24.6880 -24.0471 -24.0471 -24.0192 -24.0192 -0.0867 -0.0867 0.5588 0.5588 0.8193 0.8193 1.8017 1.8017 4.7364 4.7364 5.0497 5.0497 5.4209 5.4209 6.1665 6.1665 6.6440 6.6440 6.7995 6.7995 6.8635 6.8635 7.1418 7.1418 7.4042 7.4042 9.4741 9.4741 9.7629 9.7629 10.1706 10.1706 10.8106 10.8106 10.9611 10.9611 11.6048 11.6048 11.8729 11.8731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0332 0.0770 ( 9424 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5553 -90.5553 -90.5550 -90.5550 -90.5519 -90.5519 -90.3389 -90.3389 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6886 -24.6886 -24.0482 -24.0482 -24.0191 -24.0191 -0.7660 -0.7660 0.4729 0.4729 2.7030 2.7030 3.6320 3.6320 3.6992 3.6992 4.2680 4.2680 4.4591 4.4591 5.1969 5.1969 6.0765 6.0765 6.3093 6.3093 7.0574 7.0574 7.3590 7.3590 7.5854 7.5854 8.0703 8.0703 8.5508 8.5508 9.8264 9.8264 10.1944 10.1944 10.6599 10.6599 11.7919 11.7919 12.3254 12.3254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0332 0.2927 ( 9401 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5583 -90.5583 -90.5553 -90.5553 -90.5552 -90.5552 -90.5519 -90.5519 -90.3389 -90.3389 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6885 -24.6885 -24.0482 -24.0482 -24.0191 -24.0191 -0.4898 -0.4898 0.7168 0.7168 1.4500 1.4500 2.7389 2.7389 3.5978 3.5978 4.8184 4.8184 5.4475 5.4475 5.8823 5.8823 6.2545 6.2545 6.5408 6.5408 6.9590 6.9590 7.0722 7.0722 7.4305 7.4305 8.1778 8.1778 9.3848 9.3848 9.8997 9.8997 10.7347 10.7347 11.0772 11.0772 11.3712 11.3712 11.9104 11.9104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0332 0.5083 ( 9408 PWs) bands (ev): -91.0246 -91.0246 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5581 -90.5581 -90.5554 -90.5554 -90.5553 -90.5553 -90.5519 -90.5519 -90.3389 -90.3389 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6885 -24.6885 -24.0482 -24.0482 -24.0191 -24.0191 0.0251 0.0251 0.4685 0.4685 1.1852 1.1852 2.0079 2.0079 3.3715 3.3715 5.0947 5.0947 6.1026 6.1026 6.1692 6.1692 6.4780 6.4780 6.6010 6.6010 6.8572 6.8572 7.3062 7.3062 7.4832 7.4832 8.6770 8.6770 8.9152 8.9152 10.5552 10.5552 11.0332 11.0332 11.0905 11.0905 11.5026 11.5026 11.6564 11.6564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9499 0.9499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0332-0.3543 ( 9410 PWs) bands (ev): -91.0246 -91.0246 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5583 -90.5583 -90.5553 -90.5553 -90.5552 -90.5552 -90.5519 -90.5519 -90.3389 -90.3389 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6885 -24.6885 -24.0482 -24.0482 -24.0191 -24.0191 -0.3552 -0.3552 0.7989 0.7989 1.1779 1.1779 2.4753 2.4753 3.4952 3.4952 4.9623 4.9623 5.7659 5.7659 5.9081 5.9081 6.3887 6.3887 6.7151 6.7151 6.9081 6.9081 6.9623 6.9623 7.4370 7.4370 8.2928 8.2928 9.4338 9.4338 10.0345 10.0345 10.8621 10.8621 11.1757 11.1757 11.4070 11.4070 11.7104 11.7104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0332-0.1386 ( 9407 PWs) bands (ev): -91.0247 -91.0247 -91.0227 -91.0227 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5553 -90.5553 -90.5550 -90.5550 -90.5519 -90.5519 -90.3389 -90.3389 -90.3317 -90.3317 -90.3237 -90.3237 -90.3165 -90.3165 -47.9940 -47.9940 -24.6885 -24.6885 -24.0482 -24.0482 -24.0191 -24.0191 -0.7195 -0.7195 0.5164 0.5164 2.3166 2.3166 3.4057 3.4057 3.9351 3.9351 4.2530 4.2530 4.6033 4.6033 5.5308 5.5308 6.0300 6.0300 6.3288 6.3288 7.0705 7.0705 7.2805 7.2805 7.5545 7.5545 8.0274 8.0274 8.7830 8.7830 9.8193 9.8193 10.3396 10.3396 10.7341 10.7341 11.6786 11.6786 12.2662 12.2662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2392 0.1540 ( 9401 PWs) bands (ev): -91.0244 -91.0244 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5585 -90.5585 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3366 -90.3366 -90.3293 -90.3293 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6897 -24.6897 -24.0507 -24.0507 -24.0189 -24.0189 -0.4948 -0.4948 1.2557 1.2557 2.2847 2.2847 2.6344 2.6344 3.4925 3.4925 4.3352 4.3352 4.5994 4.5994 4.8889 4.8889 5.7644 5.7644 6.0677 6.0677 6.3778 6.3778 7.3352 7.3352 7.7585 7.7585 8.6861 8.6861 9.0657 9.0657 9.7881 9.7881 10.2966 10.2966 11.0453 11.0453 11.6491 11.6491 12.1167 12.1167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9068 0.9068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2392 0.3697 ( 9401 PWs) bands (ev): -91.0243 -91.0243 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5552 -90.5552 -90.5552 -90.5552 -90.5519 -90.5519 -90.3366 -90.3366 -90.3294 -90.3294 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6897 -24.6897 -24.0507 -24.0507 -24.0188 -24.0188 -0.1111 -0.1111 1.1533 1.1533 1.7250 1.7250 2.0835 2.0835 3.3103 3.3103 3.9872 3.9872 4.9975 4.9975 5.8022 5.8022 6.4365 6.4365 6.6106 6.6106 6.8026 6.8026 6.9134 6.9134 7.2951 7.2951 8.7403 8.7403 8.8677 8.8677 9.9176 9.9176 10.6656 10.6656 10.8202 10.8202 11.5474 11.5474 12.2564 12.2564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1531 0.1531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2392 0.5853 ( 9398 PWs) bands (ev): -91.0243 -91.0243 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5583 -90.5583 -90.5553 -90.5553 -90.5552 -90.5552 -90.5519 -90.5519 -90.3366 -90.3366 -90.3294 -90.3294 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6897 -24.6897 -24.0507 -24.0507 -24.0188 -24.0188 0.1959 0.1959 0.7267 0.7267 1.8847 1.8847 1.9699 1.9699 2.9526 2.9526 4.0101 4.0101 5.5285 5.5285 5.9988 5.9988 6.0553 6.0553 6.4948 6.4948 7.1810 7.1810 7.2783 7.2783 7.3981 7.3981 8.1358 8.1358 8.8138 8.8138 10.1932 10.1932 10.7974 10.7974 10.9297 10.9297 11.6404 11.6404 11.9368 11.9368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2392-0.2772 ( 9396 PWs) bands (ev): -91.0244 -91.0244 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5584 -90.5584 -90.5552 -90.5552 -90.5551 -90.5551 -90.5519 -90.5519 -90.3366 -90.3366 -90.3293 -90.3293 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6897 -24.6897 -24.0507 -24.0507 -24.0188 -24.0188 -0.3114 -0.3114 1.3369 1.3369 1.8185 1.8185 2.2356 2.2356 3.7187 3.7187 3.8596 3.8596 4.7785 4.7785 5.4327 5.4327 6.1439 6.1439 6.4641 6.4641 6.6494 6.6494 7.0791 7.0791 7.3922 7.3922 8.7947 8.7947 9.1375 9.1375 9.6951 9.6951 10.6077 10.6077 10.6917 10.6917 11.5679 11.5679 12.3717 12.3718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2392-0.0616 ( 9398 PWs) bands (ev): -91.0244 -91.0244 -91.0230 -91.0230 -91.0190 -91.0190 -91.0190 -91.0190 -90.5586 -90.5586 -90.5552 -90.5552 -90.5550 -90.5550 -90.5519 -90.5519 -90.3366 -90.3366 -90.3293 -90.3293 -90.3261 -90.3261 -90.3188 -90.3188 -47.9939 -47.9939 -24.6898 -24.6898 -24.0507 -24.0507 -24.0189 -24.0189 -0.5644 -0.5644 1.2029 1.2029 2.5373 2.5373 3.1415 3.1415 3.2243 3.2243 3.9592 3.9592 4.8336 4.8336 5.0229 5.0229 5.5314 5.5314 5.6603 5.6603 6.2469 6.2469 7.5063 7.5063 7.9582 7.9582 8.5652 8.5652 8.9351 8.9351 9.9301 9.9301 10.1113 10.1113 11.4537 11.4537 11.7223 11.7223 11.9681 11.9681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.7171 ev ! total energy = -468.84554841 Ry Harris-Foulkes estimate = -468.84554841 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -257.53982005 Ry hartree contribution = 98.44766547 Ry xc contribution = -83.45183108 Ry ewald contribution = -226.30138552 Ry smearing contrib. (-TS) = -0.00017724 Ry convergence has been achieved in 12 iterations Writing output data file TiBe12.save init_run : 16.44s CPU 16.69s WALL ( 1 calls) electrons : 466.58s CPU 470.98s WALL ( 1 calls) Called by init_run: wfcinit : 16.08s CPU 16.28s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 404.12s CPU 408.04s WALL ( 12 calls) sum_band : 61.46s CPU 61.89s WALL ( 12 calls) v_of_rho : 0.27s CPU 0.28s WALL ( 13 calls) v_h : 0.01s CPU 0.02s WALL ( 13 calls) v_xc : 0.26s CPU 0.25s WALL ( 13 calls) newd : 0.44s CPU 0.45s WALL ( 13 calls) mix_rho : 0.15s CPU 0.15s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.40s CPU 1.46s WALL ( 2925 calls) cegterg : 391.89s CPU 395.21s WALL ( 1404 calls) Called by sum_band: sum_band:bec : 1.84s CPU 1.84s WALL ( 1404 calls) addusdens : 0.32s CPU 0.33s WALL ( 12 calls) Called by *egterg: h_psi : 280.35s CPU 282.76s WALL ( 7018 calls) s_psi : 11.36s CPU 11.38s WALL ( 7018 calls) g_psi : 0.63s CPU 0.60s WALL ( 5497 calls) cdiaghg : 69.69s CPU 70.55s WALL ( 6901 calls) cegterg:over : 14.85s CPU 14.90s WALL ( 5497 calls) cegterg:upda : 13.52s CPU 13.50s WALL ( 5497 calls) cegterg:last : 4.19s CPU 4.12s WALL ( 1413 calls) cdiaghg:chol : 4.04s CPU 4.13s WALL ( 6901 calls) cdiaghg:inve : 2.80s CPU 2.84s WALL ( 6901 calls) cdiaghg:para : 4.87s CPU 4.93s WALL ( 13802 calls) Called by h_psi: h_psi:vloc : 249.34s CPU 251.73s WALL ( 7018 calls) h_psi:vnl : 30.06s CPU 30.04s WALL ( 7018 calls) add_vuspsi : 14.33s CPU 14.26s WALL ( 7018 calls) General routines calbec : 21.12s CPU 21.18s WALL ( 8422 calls) fft : 0.50s CPU 0.52s WALL ( 386 calls) ffts : 0.01s CPU 0.04s WALL ( 100 calls) fftw : 263.56s CPU 266.65s WALL ( 1364928 calls) interpolate : 0.15s CPU 0.17s WALL ( 100 calls) Parallel routines fft_scatter : 76.27s CPU 76.06s WALL ( 1365414 calls) PWSCF : 8m16.03s CPU 8m25.23s WALL This run was terminated on: 14:28: 2 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=