Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:25:42 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 122 40 14 2479 465 100 Max 123 41 15 2481 480 101 Sum 3933 1307 459 79367 15095 3221 bravais-lattice index = 14 lattice parameter (alat) = 13.0639 a.u. unit-cell volume = 495.1502 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 448.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.063884 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.881745 celldm(5)= -0.881745 celldm(6)= 0.763491 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.763491 0.645819 0.000000 ) a(3) = ( -0.881745 -0.322909 0.343882 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.182205 1.453988 ) b(2) = ( 0.000000 1.548422 1.453988 ) b(3) = ( 0.000000 0.000000 2.907976 ) PseudoPot. # 1 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Pd read from file: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Bi 5.00 208.98040 Bi( 1.00) Pd 10.00 106.42000 Pd( 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 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 339 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014205 k( 2) = ( 0.0000000 0.0000000 0.2643614), wk = 0.0028409 k( 3) = ( 0.0000000 0.0000000 0.5287229), wk = 0.0028409 k( 4) = ( 0.0000000 0.0000000 0.7930843), wk = 0.0028409 k( 5) = ( 0.0000000 0.0000000 1.0574457), wk = 0.0028409 k( 6) = ( 0.0000000 0.0000000 1.3218071), wk = 0.0028409 k( 7) = ( 0.0000000 0.1935527 0.1817485), wk = 0.0028409 k( 8) = ( 0.0000000 0.1935527 0.4461099), wk = 0.0028409 k( 9) = ( 0.0000000 0.1935527 0.7104713), wk = 0.0028409 k( 10) = ( 0.0000000 0.1935527 0.9748328), wk = 0.0028409 k( 11) = ( 0.0000000 0.1935527 1.2391942), wk = 0.0028409 k( 12) = ( 0.0000000 0.1935527 1.5035556), wk = 0.0028409 k( 13) = ( 0.0000000 0.1935527 -1.1400587), wk = 0.0028409 k( 14) = ( 0.0000000 0.1935527 -0.8756972), wk = 0.0028409 k( 15) = ( 0.0000000 0.1935527 -0.6113358), wk = 0.0028409 k( 16) = ( 0.0000000 0.1935527 -0.3469744), wk = 0.0028409 k( 17) = ( 0.0000000 0.1935527 -0.0826129), wk = 0.0028409 k( 18) = ( 0.0000000 0.3871054 0.3634970), wk = 0.0028409 k( 19) = ( 0.0000000 0.3871054 0.6278584), wk = 0.0028409 k( 20) = ( 0.0000000 0.3871054 0.8922198), wk = 0.0028409 k( 21) = ( 0.0000000 0.3871054 1.1565813), wk = 0.0028409 k( 22) = ( 0.0000000 0.3871054 1.4209427), wk = 0.0028409 k( 23) = ( 0.0000000 0.3871054 1.6853041), wk = 0.0028409 k( 24) = ( 0.0000000 0.3871054 -0.9583102), wk = 0.0028409 k( 25) = ( 0.0000000 0.3871054 -0.6939488), wk = 0.0028409 k( 26) = ( 0.0000000 0.3871054 -0.4295873), wk = 0.0028409 k( 27) = ( 0.0000000 0.3871054 -0.1652259), wk = 0.0028409 k( 28) = ( 0.0000000 0.3871054 0.0991355), wk = 0.0028409 k( 29) = ( 0.0000000 0.5806581 0.5452454), wk = 0.0028409 k( 30) = ( 0.0000000 0.5806581 0.8096069), wk = 0.0028409 k( 31) = ( 0.0000000 0.5806581 1.0739683), wk = 0.0028409 k( 32) = ( 0.0000000 0.5806581 1.3383297), wk = 0.0028409 k( 33) = ( 0.0000000 0.5806581 1.6026912), wk = 0.0028409 k( 34) = ( 0.0000000 0.5806581 1.8670526), wk = 0.0028409 k( 35) = ( 0.0000000 0.5806581 -0.7765617), wk = 0.0028409 k( 36) = ( 0.0000000 0.5806581 -0.5122003), wk = 0.0028409 k( 37) = ( 0.0000000 0.5806581 -0.2478388), wk = 0.0028409 k( 38) = ( 0.0000000 0.5806581 0.0165226), wk = 0.0028409 k( 39) = ( 0.0000000 0.5806581 0.2808840), wk = 0.0028409 k( 40) = ( 0.0000000 -0.7742108 -0.7269939), wk = 0.0014205 k( 41) = ( 0.0000000 -0.7742108 -0.4626325), wk = 0.0028409 k( 42) = ( 0.0000000 -0.7742108 -0.1982711), wk = 0.0028409 k( 43) = ( 0.0000000 -0.7742108 0.0660904), wk = 0.0028409 k( 44) = ( 0.0000000 -0.7742108 0.3304518), wk = 0.0028409 k( 45) = ( 0.0000000 -0.7742108 0.5948132), wk = 0.0028409 k( 46) = ( 0.1250000 -0.1477757 0.1817485), wk = 0.0028409 k( 47) = ( 0.1250000 -0.1477757 0.4461099), wk = 0.0028409 k( 48) = ( 0.1250000 -0.1477757 0.7104713), wk = 0.0028409 k( 49) = ( 0.1250000 -0.1477757 0.9748328), wk = 0.0028409 k( 50) = ( 0.1250000 -0.1477757 1.2391942), wk = 0.0028409 k( 51) = ( 0.1250000 -0.1477757 1.5035556), wk = 0.0028409 k( 52) = ( 0.1250000 -0.1477757 -1.1400587), wk = 0.0028409 k( 53) = ( 0.1250000 -0.1477757 -0.8756972), wk = 0.0028409 k( 54) = ( 0.1250000 -0.1477757 -0.6113358), wk = 0.0028409 k( 55) = ( 0.1250000 -0.1477757 -0.3469744), wk = 0.0028409 k( 56) = ( 0.1250000 -0.1477757 -0.0826129), wk = 0.0028409 k( 57) = ( 0.1250000 0.0457770 0.3634970), wk = 0.0028409 k( 58) = ( 0.1250000 0.0457770 0.6278584), wk = 0.0028409 k( 59) = ( 0.1250000 0.0457770 0.8922198), wk = 0.0028409 k( 60) = ( 0.1250000 0.0457770 1.1565813), wk = 0.0028409 k( 61) = ( 0.1250000 0.0457770 1.4209427), wk = 0.0028409 k( 62) = ( 0.1250000 0.0457770 1.6853041), wk = 0.0028409 k( 63) = ( 0.1250000 0.0457770 -0.9583102), wk = 0.0028409 k( 64) = ( 0.1250000 0.0457770 -0.6939488), wk = 0.0028409 k( 65) = ( 0.1250000 0.0457770 -0.4295873), wk = 0.0028409 k( 66) = ( 0.1250000 0.0457770 -0.1652259), wk = 0.0028409 k( 67) = ( 0.1250000 0.0457770 0.0991355), wk = 0.0028409 k( 68) = ( 0.1250000 0.2393297 0.5452454), wk = 0.0028409 k( 69) = ( 0.1250000 0.2393297 0.8096069), wk = 0.0028409 k( 70) = ( 0.1250000 0.2393297 1.0739683), wk = 0.0028409 k( 71) = ( 0.1250000 0.2393297 1.3383297), wk = 0.0028409 k( 72) = ( 0.1250000 0.2393297 1.6026912), wk = 0.0028409 k( 73) = ( 0.1250000 0.2393297 1.8670526), wk = 0.0028409 k( 74) = ( 0.1250000 0.2393297 -0.7765617), wk = 0.0028409 k( 75) = ( 0.1250000 0.2393297 -0.5122003), wk = 0.0028409 k( 76) = ( 0.1250000 0.2393297 -0.2478388), wk = 0.0028409 k( 77) = ( 0.1250000 0.2393297 0.0165226), wk = 0.0028409 k( 78) = ( 0.1250000 0.2393297 0.2808840), wk = 0.0028409 k( 79) = ( 0.1250000 0.4328824 0.7269939), wk = 0.0028409 k( 80) = ( 0.1250000 0.4328824 0.9913554), wk = 0.0028409 k( 81) = ( 0.1250000 0.4328824 1.2557168), wk = 0.0028409 k( 82) = ( 0.1250000 0.4328824 1.5200782), wk = 0.0028409 k( 83) = ( 0.1250000 0.4328824 1.7844396), wk = 0.0028409 k( 84) = ( 0.1250000 0.4328824 2.0488011), wk = 0.0028409 k( 85) = ( 0.1250000 0.4328824 -0.5948132), wk = 0.0028409 k( 86) = ( 0.1250000 0.4328824 -0.3304518), wk = 0.0028409 k( 87) = ( 0.1250000 0.4328824 -0.0660904), wk = 0.0028409 k( 88) = ( 0.1250000 0.4328824 0.1982711), wk = 0.0028409 k( 89) = ( 0.1250000 0.4328824 0.4626325), wk = 0.0028409 k( 90) = ( 0.1250000 -0.9219864 -0.5452454), wk = 0.0028409 k( 91) = ( 0.1250000 -0.9219864 -0.2808840), wk = 0.0028409 k( 92) = ( 0.1250000 -0.9219864 -0.0165226), wk = 0.0028409 k( 93) = ( 0.1250000 -0.9219864 0.2478388), wk = 0.0028409 k( 94) = ( 0.1250000 -0.9219864 0.5122003), wk = 0.0028409 k( 95) = ( 0.1250000 -0.9219864 0.7765617), wk = 0.0028409 k( 96) = ( 0.1250000 -0.9219864 -1.8670526), wk = 0.0028409 k( 97) = ( 0.1250000 -0.9219864 -1.6026912), wk = 0.0028409 k( 98) = ( 0.1250000 -0.9219864 -1.3383297), wk = 0.0028409 k( 99) = ( 0.1250000 -0.9219864 -1.0739683), wk = 0.0028409 k( 100) = ( 0.1250000 -0.9219864 -0.8096069), wk = 0.0028409 k( 101) = ( 0.1250000 -0.7284337 -0.3634970), wk = 0.0028409 k( 102) = ( 0.1250000 -0.7284337 -0.0991355), wk = 0.0028409 k( 103) = ( 0.1250000 -0.7284337 0.1652259), wk = 0.0028409 k( 104) = ( 0.1250000 -0.7284337 0.4295873), wk = 0.0028409 k( 105) = ( 0.1250000 -0.7284337 0.6939488), wk = 0.0028409 k( 106) = ( 0.1250000 -0.7284337 0.9583102), wk = 0.0028409 k( 107) = ( 0.1250000 -0.7284337 -1.6853041), wk = 0.0028409 k( 108) = ( 0.1250000 -0.7284337 -1.4209427), wk = 0.0028409 k( 109) = ( 0.1250000 -0.7284337 -1.1565813), wk = 0.0028409 k( 110) = ( 0.1250000 -0.7284337 -0.8922198), wk = 0.0028409 k( 111) = ( 0.1250000 -0.7284337 -0.6278584), wk = 0.0028409 k( 112) = ( 0.1250000 -0.5348810 -0.1817485), wk = 0.0028409 k( 113) = ( 0.1250000 -0.5348810 0.0826129), wk = 0.0028409 k( 114) = ( 0.1250000 -0.5348810 0.3469744), wk = 0.0028409 k( 115) = ( 0.1250000 -0.5348810 0.6113358), wk = 0.0028409 k( 116) = ( 0.1250000 -0.5348810 0.8756972), wk = 0.0028409 k( 117) = ( 0.1250000 -0.5348810 1.1400587), wk = 0.0028409 k( 118) = ( 0.1250000 -0.5348810 -1.5035556), wk = 0.0028409 k( 119) = ( 0.1250000 -0.5348810 -1.2391942), wk = 0.0028409 k( 120) = ( 0.1250000 -0.5348810 -0.9748328), wk = 0.0028409 k( 121) = ( 0.1250000 -0.5348810 -0.7104713), wk = 0.0028409 k( 122) = ( 0.1250000 -0.5348810 -0.4461099), wk = 0.0028409 k( 123) = ( 0.1250000 -0.3413284 0.0000000), wk = 0.0028409 k( 124) = ( 0.1250000 -0.3413284 0.2643614), wk = 0.0056818 k( 125) = ( 0.1250000 -0.3413284 0.5287229), wk = 0.0056818 k( 126) = ( 0.1250000 -0.3413284 0.7930843), wk = 0.0056818 k( 127) = ( 0.1250000 -0.3413284 1.0574457), wk = 0.0056818 k( 128) = ( 0.1250000 -0.3413284 1.3218071), wk = 0.0056818 k( 129) = ( 0.2500000 -0.2955513 0.3634970), wk = 0.0028409 k( 130) = ( 0.2500000 -0.2955513 0.6278584), wk = 0.0028409 k( 131) = ( 0.2500000 -0.2955513 0.8922198), wk = 0.0028409 k( 132) = ( 0.2500000 -0.2955513 1.1565813), wk = 0.0028409 k( 133) = ( 0.2500000 -0.2955513 1.4209427), wk = 0.0028409 k( 134) = ( 0.2500000 -0.2955513 1.6853041), wk = 0.0028409 k( 135) = ( 0.2500000 -0.2955513 -0.9583102), wk = 0.0028409 k( 136) = ( 0.2500000 -0.2955513 -0.6939488), wk = 0.0028409 k( 137) = ( 0.2500000 -0.2955513 -0.4295873), wk = 0.0028409 k( 138) = ( 0.2500000 -0.2955513 -0.1652259), wk = 0.0028409 k( 139) = ( 0.2500000 -0.2955513 0.0991355), wk = 0.0028409 k( 140) = ( 0.2500000 -0.1019986 0.5452454), wk = 0.0028409 k( 141) = ( 0.2500000 -0.1019986 0.8096069), wk = 0.0028409 k( 142) = ( 0.2500000 -0.1019986 1.0739683), wk = 0.0028409 k( 143) = ( 0.2500000 -0.1019986 1.3383297), wk = 0.0028409 k( 144) = ( 0.2500000 -0.1019986 1.6026912), wk = 0.0028409 k( 145) = ( 0.2500000 -0.1019986 1.8670526), wk = 0.0028409 k( 146) = ( 0.2500000 -0.1019986 -0.7765617), wk = 0.0028409 k( 147) = ( 0.2500000 -0.1019986 -0.5122003), wk = 0.0028409 k( 148) = ( 0.2500000 -0.1019986 -0.2478388), wk = 0.0028409 k( 149) = ( 0.2500000 -0.1019986 0.0165226), wk = 0.0028409 k( 150) = ( 0.2500000 -0.1019986 0.2808840), wk = 0.0028409 k( 151) = ( 0.2500000 0.0915541 0.7269939), wk = 0.0028409 k( 152) = ( 0.2500000 0.0915541 0.9913554), wk = 0.0028409 k( 153) = ( 0.2500000 0.0915541 1.2557168), wk = 0.0028409 k( 154) = ( 0.2500000 0.0915541 1.5200782), wk = 0.0028409 k( 155) = ( 0.2500000 0.0915541 1.7844396), wk = 0.0028409 k( 156) = ( 0.2500000 0.0915541 2.0488011), wk = 0.0028409 k( 157) = ( 0.2500000 0.0915541 -0.5948132), wk = 0.0028409 k( 158) = ( 0.2500000 0.0915541 -0.3304518), wk = 0.0028409 k( 159) = ( 0.2500000 0.0915541 -0.0660904), wk = 0.0028409 k( 160) = ( 0.2500000 0.0915541 0.1982711), wk = 0.0028409 k( 161) = ( 0.2500000 0.0915541 0.4626325), wk = 0.0028409 k( 162) = ( 0.2500000 0.2851068 0.9087424), wk = 0.0028409 k( 163) = ( 0.2500000 0.2851068 1.1731038), wk = 0.0028409 k( 164) = ( 0.2500000 0.2851068 1.4374653), wk = 0.0028409 k( 165) = ( 0.2500000 0.2851068 1.7018267), wk = 0.0028409 k( 166) = ( 0.2500000 0.2851068 1.9661881), wk = 0.0028409 k( 167) = ( 0.2500000 0.2851068 2.2305496), wk = 0.0028409 k( 168) = ( 0.2500000 0.2851068 -0.4130647), wk = 0.0028409 k( 169) = ( 0.2500000 0.2851068 -0.1487033), wk = 0.0028409 k( 170) = ( 0.2500000 0.2851068 0.1156581), wk = 0.0028409 k( 171) = ( 0.2500000 0.2851068 0.3800196), wk = 0.0028409 k( 172) = ( 0.2500000 0.2851068 0.6443810), wk = 0.0028409 k( 173) = ( 0.2500000 -1.0697621 -0.3634970), wk = 0.0028409 k( 174) = ( 0.2500000 -1.0697621 -0.0991355), wk = 0.0028409 k( 175) = ( 0.2500000 -1.0697621 0.1652259), wk = 0.0028409 k( 176) = ( 0.2500000 -1.0697621 0.4295873), wk = 0.0028409 k( 177) = ( 0.2500000 -1.0697621 0.6939488), wk = 0.0028409 k( 178) = ( 0.2500000 -1.0697621 0.9583102), wk = 0.0028409 k( 179) = ( 0.2500000 -1.0697621 -1.6853041), wk = 0.0028409 k( 180) = ( 0.2500000 -1.0697621 -1.4209427), wk = 0.0028409 k( 181) = ( 0.2500000 -1.0697621 -1.1565813), wk = 0.0028409 k( 182) = ( 0.2500000 -1.0697621 -0.8922198), wk = 0.0028409 k( 183) = ( 0.2500000 -1.0697621 -0.6278584), wk = 0.0028409 k( 184) = ( 0.2500000 -0.8762094 -0.1817485), wk = 0.0028409 k( 185) = ( 0.2500000 -0.8762094 0.0826129), wk = 0.0028409 k( 186) = ( 0.2500000 -0.8762094 0.3469744), wk = 0.0028409 k( 187) = ( 0.2500000 -0.8762094 0.6113358), wk = 0.0028409 k( 188) = ( 0.2500000 -0.8762094 0.8756972), wk = 0.0028409 k( 189) = ( 0.2500000 -0.8762094 1.1400587), wk = 0.0028409 k( 190) = ( 0.2500000 -0.8762094 -1.5035556), wk = 0.0028409 k( 191) = ( 0.2500000 -0.8762094 -1.2391942), wk = 0.0028409 k( 192) = ( 0.2500000 -0.8762094 -0.9748328), wk = 0.0028409 k( 193) = ( 0.2500000 -0.8762094 -0.7104713), wk = 0.0028409 k( 194) = ( 0.2500000 -0.8762094 -0.4461099), wk = 0.0028409 k( 195) = ( 0.2500000 -0.6826567 0.0000000), wk = 0.0028409 k( 196) = ( 0.2500000 -0.6826567 0.2643614), wk = 0.0056818 k( 197) = ( 0.2500000 -0.6826567 0.5287229), wk = 0.0056818 k( 198) = ( 0.2500000 -0.6826567 0.7930843), wk = 0.0056818 k( 199) = ( 0.2500000 -0.6826567 1.0574457), wk = 0.0056818 k( 200) = ( 0.2500000 -0.6826567 1.3218071), wk = 0.0056818 k( 201) = ( 0.2500000 -0.4891040 0.1817485), wk = 0.0028409 k( 202) = ( 0.2500000 -0.4891040 0.4461099), wk = 0.0028409 k( 203) = ( 0.2500000 -0.4891040 0.7104713), wk = 0.0028409 k( 204) = ( 0.2500000 -0.4891040 0.9748328), wk = 0.0028409 k( 205) = ( 0.2500000 -0.4891040 1.2391942), wk = 0.0028409 k( 206) = ( 0.2500000 -0.4891040 1.5035556), wk = 0.0028409 k( 207) = ( 0.2500000 -0.4891040 -1.1400587), wk = 0.0028409 k( 208) = ( 0.2500000 -0.4891040 -0.8756972), wk = 0.0028409 k( 209) = ( 0.2500000 -0.4891040 -0.6113358), wk = 0.0028409 k( 210) = ( 0.2500000 -0.4891040 -0.3469744), wk = 0.0028409 k( 211) = ( 0.2500000 -0.4891040 -0.0826129), wk = 0.0028409 k( 212) = ( 0.3750000 -0.4433270 0.5452454), wk = 0.0028409 k( 213) = ( 0.3750000 -0.4433270 0.8096069), wk = 0.0028409 k( 214) = ( 0.3750000 -0.4433270 1.0739683), wk = 0.0028409 k( 215) = ( 0.3750000 -0.4433270 1.3383297), wk = 0.0028409 k( 216) = ( 0.3750000 -0.4433270 1.6026912), wk = 0.0028409 k( 217) = ( 0.3750000 -0.4433270 1.8670526), wk = 0.0028409 k( 218) = ( 0.3750000 -0.4433270 -0.7765617), wk = 0.0028409 k( 219) = ( 0.3750000 -0.4433270 -0.5122003), wk = 0.0028409 k( 220) = ( 0.3750000 -0.4433270 -0.2478388), wk = 0.0028409 k( 221) = ( 0.3750000 -0.4433270 0.0165226), wk = 0.0028409 k( 222) = ( 0.3750000 -0.4433270 0.2808840), wk = 0.0028409 k( 223) = ( 0.3750000 -0.2497743 0.7269939), wk = 0.0028409 k( 224) = ( 0.3750000 -0.2497743 0.9913554), wk = 0.0028409 k( 225) = ( 0.3750000 -0.2497743 1.2557168), wk = 0.0028409 k( 226) = ( 0.3750000 -0.2497743 1.5200782), wk = 0.0028409 k( 227) = ( 0.3750000 -0.2497743 1.7844396), wk = 0.0028409 k( 228) = ( 0.3750000 -0.2497743 2.0488011), wk = 0.0028409 k( 229) = ( 0.3750000 -0.2497743 -0.5948132), wk = 0.0028409 k( 230) = ( 0.3750000 -0.2497743 -0.3304518), wk = 0.0028409 k( 231) = ( 0.3750000 -0.2497743 -0.0660904), wk = 0.0028409 k( 232) = ( 0.3750000 -0.2497743 0.1982711), wk = 0.0028409 k( 233) = ( 0.3750000 -0.2497743 0.4626325), wk = 0.0028409 k( 234) = ( 0.3750000 -0.0562216 0.9087424), wk = 0.0028409 k( 235) = ( 0.3750000 -0.0562216 1.1731038), wk = 0.0028409 k( 236) = ( 0.3750000 -0.0562216 1.4374653), wk = 0.0028409 k( 237) = ( 0.3750000 -0.0562216 1.7018267), wk = 0.0028409 k( 238) = ( 0.3750000 -0.0562216 1.9661881), wk = 0.0028409 k( 239) = ( 0.3750000 -0.0562216 2.2305496), wk = 0.0028409 k( 240) = ( 0.3750000 -0.0562216 -0.4130647), wk = 0.0028409 k( 241) = ( 0.3750000 -0.0562216 -0.1487033), wk = 0.0028409 k( 242) = ( 0.3750000 -0.0562216 0.1156581), wk = 0.0028409 k( 243) = ( 0.3750000 -0.0562216 0.3800196), wk = 0.0028409 k( 244) = ( 0.3750000 -0.0562216 0.6443810), wk = 0.0028409 k( 245) = ( 0.3750000 0.1373311 1.0904909), wk = 0.0028409 k( 246) = ( 0.3750000 0.1373311 1.3548523), wk = 0.0028409 k( 247) = ( 0.3750000 0.1373311 1.6192138), wk = 0.0028409 k( 248) = ( 0.3750000 0.1373311 1.8835752), wk = 0.0028409 k( 249) = ( 0.3750000 0.1373311 2.1479366), wk = 0.0028409 k( 250) = ( 0.3750000 0.1373311 2.4122980), wk = 0.0028409 k( 251) = ( 0.3750000 0.1373311 -0.2313163), wk = 0.0028409 k( 252) = ( 0.3750000 0.1373311 0.0330452), wk = 0.0028409 k( 253) = ( 0.3750000 0.1373311 0.2974066), wk = 0.0028409 k( 254) = ( 0.3750000 0.1373311 0.5617680), wk = 0.0028409 k( 255) = ( 0.3750000 0.1373311 0.8261295), wk = 0.0028409 k( 256) = ( 0.3750000 -1.2175377 -0.1817485), wk = 0.0028409 k( 257) = ( 0.3750000 -1.2175377 0.0826129), wk = 0.0028409 k( 258) = ( 0.3750000 -1.2175377 0.3469744), wk = 0.0028409 k( 259) = ( 0.3750000 -1.2175377 0.6113358), wk = 0.0028409 k( 260) = ( 0.3750000 -1.2175377 0.8756972), wk = 0.0028409 k( 261) = ( 0.3750000 -1.2175377 1.1400587), wk = 0.0028409 k( 262) = ( 0.3750000 -1.2175377 -1.5035556), wk = 0.0028409 k( 263) = ( 0.3750000 -1.2175377 -1.2391942), wk = 0.0028409 k( 264) = ( 0.3750000 -1.2175377 -0.9748328), wk = 0.0028409 k( 265) = ( 0.3750000 -1.2175377 -0.7104713), wk = 0.0028409 k( 266) = ( 0.3750000 -1.2175377 -0.4461099), wk = 0.0028409 k( 267) = ( 0.3750000 -1.0239851 0.0000000), wk = 0.0028409 k( 268) = ( 0.3750000 -1.0239851 0.2643614), wk = 0.0056818 k( 269) = ( 0.3750000 -1.0239851 0.5287229), wk = 0.0056818 k( 270) = ( 0.3750000 -1.0239851 0.7930843), wk = 0.0056818 k( 271) = ( 0.3750000 -1.0239851 1.0574457), wk = 0.0056818 k( 272) = ( 0.3750000 -1.0239851 1.3218071), wk = 0.0056818 k( 273) = ( 0.3750000 -0.8304324 0.1817485), wk = 0.0028409 k( 274) = ( 0.3750000 -0.8304324 0.4461099), wk = 0.0028409 k( 275) = ( 0.3750000 -0.8304324 0.7104713), wk = 0.0028409 k( 276) = ( 0.3750000 -0.8304324 0.9748328), wk = 0.0028409 k( 277) = ( 0.3750000 -0.8304324 1.2391942), wk = 0.0028409 k( 278) = ( 0.3750000 -0.8304324 1.5035556), wk = 0.0028409 k( 279) = ( 0.3750000 -0.8304324 -1.1400587), wk = 0.0028409 k( 280) = ( 0.3750000 -0.8304324 -0.8756972), wk = 0.0028409 k( 281) = ( 0.3750000 -0.8304324 -0.6113358), wk = 0.0028409 k( 282) = ( 0.3750000 -0.8304324 -0.3469744), wk = 0.0028409 k( 283) = ( 0.3750000 -0.8304324 -0.0826129), wk = 0.0028409 k( 284) = ( 0.3750000 -0.6368797 0.3634970), wk = 0.0028409 k( 285) = ( 0.3750000 -0.6368797 0.6278584), wk = 0.0028409 k( 286) = ( 0.3750000 -0.6368797 0.8922198), wk = 0.0028409 k( 287) = ( 0.3750000 -0.6368797 1.1565813), wk = 0.0028409 k( 288) = ( 0.3750000 -0.6368797 1.4209427), wk = 0.0028409 k( 289) = ( 0.3750000 -0.6368797 1.6853041), wk = 0.0028409 k( 290) = ( 0.3750000 -0.6368797 -0.9583102), wk = 0.0028409 k( 291) = ( 0.3750000 -0.6368797 -0.6939488), wk = 0.0028409 k( 292) = ( 0.3750000 -0.6368797 -0.4295873), wk = 0.0028409 k( 293) = ( 0.3750000 -0.6368797 -0.1652259), wk = 0.0028409 k( 294) = ( 0.3750000 -0.6368797 0.0991355), wk = 0.0028409 k( 295) = ( -0.5000000 0.5911026 -0.7269939), wk = 0.0014205 k( 296) = ( -0.5000000 0.5911026 -0.4626325), wk = 0.0028409 k( 297) = ( -0.5000000 0.5911026 -0.1982711), wk = 0.0028409 k( 298) = ( -0.5000000 0.5911026 0.0660904), wk = 0.0028409 k( 299) = ( -0.5000000 0.5911026 0.3304518), wk = 0.0028409 k( 300) = ( -0.5000000 0.5911026 0.5948132), wk = 0.0028409 k( 301) = ( -0.5000000 0.7846553 -0.5452454), wk = 0.0028409 k( 302) = ( -0.5000000 0.7846553 -0.2808840), wk = 0.0028409 k( 303) = ( -0.5000000 0.7846553 -0.0165226), wk = 0.0028409 k( 304) = ( -0.5000000 0.7846553 0.2478388), wk = 0.0028409 k( 305) = ( -0.5000000 0.7846553 0.5122003), wk = 0.0028409 k( 306) = ( -0.5000000 0.7846553 0.7765617), wk = 0.0028409 k( 307) = ( -0.5000000 0.7846553 -1.8670526), wk = 0.0028409 k( 308) = ( -0.5000000 0.7846553 -1.6026912), wk = 0.0028409 k( 309) = ( -0.5000000 0.7846553 -1.3383297), wk = 0.0028409 k( 310) = ( -0.5000000 0.7846553 -1.0739683), wk = 0.0028409 k( 311) = ( -0.5000000 0.7846553 -0.8096069), wk = 0.0028409 k( 312) = ( -0.5000000 0.9782080 -0.3634970), wk = 0.0028409 k( 313) = ( -0.5000000 0.9782080 -0.0991355), wk = 0.0028409 k( 314) = ( -0.5000000 0.9782080 0.1652259), wk = 0.0028409 k( 315) = ( -0.5000000 0.9782080 0.4295873), wk = 0.0028409 k( 316) = ( -0.5000000 0.9782080 0.6939488), wk = 0.0028409 k( 317) = ( -0.5000000 0.9782080 0.9583102), wk = 0.0028409 k( 318) = ( -0.5000000 0.9782080 -1.6853041), wk = 0.0028409 k( 319) = ( -0.5000000 0.9782080 -1.4209427), wk = 0.0028409 k( 320) = ( -0.5000000 0.9782080 -1.1565813), wk = 0.0028409 k( 321) = ( -0.5000000 0.9782080 -0.8922198), wk = 0.0028409 k( 322) = ( -0.5000000 0.9782080 -0.6278584), wk = 0.0028409 k( 323) = ( -0.5000000 1.1717607 -0.1817485), wk = 0.0028409 k( 324) = ( -0.5000000 1.1717607 0.0826129), wk = 0.0028409 k( 325) = ( -0.5000000 1.1717607 0.3469744), wk = 0.0028409 k( 326) = ( -0.5000000 1.1717607 0.6113358), wk = 0.0028409 k( 327) = ( -0.5000000 1.1717607 0.8756972), wk = 0.0028409 k( 328) = ( -0.5000000 1.1717607 1.1400587), wk = 0.0028409 k( 329) = ( -0.5000000 1.1717607 -1.5035556), wk = 0.0028409 k( 330) = ( -0.5000000 1.1717607 -1.2391942), wk = 0.0028409 k( 331) = ( -0.5000000 1.1717607 -0.9748328), wk = 0.0028409 k( 332) = ( -0.5000000 1.1717607 -0.7104713), wk = 0.0028409 k( 333) = ( -0.5000000 1.1717607 -0.4461099), wk = 0.0028409 k( 334) = ( -0.5000000 -0.1831081 -1.4539879), wk = 0.0014205 k( 335) = ( -0.5000000 -0.1831081 -1.1896264), wk = 0.0028409 k( 336) = ( -0.5000000 -0.1831081 -0.9252650), wk = 0.0028409 k( 337) = ( -0.5000000 -0.1831081 -0.6609036), wk = 0.0028409 k( 338) = ( -0.5000000 -0.1831081 -0.3965421), wk = 0.0028409 k( 339) = ( -0.5000000 -0.1831081 -0.1321807), wk = 0.0028409 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0014205 k( 2) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0028409 k( 3) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0028409 k( 4) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0028409 k( 5) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0028409 k( 6) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0028409 k( 7) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0028409 k( 8) = ( 0.0000000 0.1250000 0.0909091), wk = 0.0028409 k( 9) = ( 0.0000000 0.1250000 0.1818182), wk = 0.0028409 k( 10) = ( 0.0000000 0.1250000 0.2727273), wk = 0.0028409 k( 11) = ( 0.0000000 0.1250000 0.3636364), wk = 0.0028409 k( 12) = ( 0.0000000 0.1250000 0.4545455), wk = 0.0028409 k( 13) = ( 0.0000000 0.1250000 -0.4545455), wk = 0.0028409 k( 14) = ( 0.0000000 0.1250000 -0.3636364), wk = 0.0028409 k( 15) = ( 0.0000000 0.1250000 -0.2727273), wk = 0.0028409 k( 16) = ( 0.0000000 0.1250000 -0.1818182), wk = 0.0028409 k( 17) = ( 0.0000000 0.1250000 -0.0909091), wk = 0.0028409 k( 18) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0028409 k( 19) = ( 0.0000000 0.2500000 0.0909091), wk = 0.0028409 k( 20) = ( 0.0000000 0.2500000 0.1818182), wk = 0.0028409 k( 21) = ( 0.0000000 0.2500000 0.2727273), wk = 0.0028409 k( 22) = ( 0.0000000 0.2500000 0.3636364), wk = 0.0028409 k( 23) = ( 0.0000000 0.2500000 0.4545455), wk = 0.0028409 k( 24) = ( 0.0000000 0.2500000 -0.4545455), wk = 0.0028409 k( 25) = ( 0.0000000 0.2500000 -0.3636364), wk = 0.0028409 k( 26) = ( 0.0000000 0.2500000 -0.2727273), wk = 0.0028409 k( 27) = ( 0.0000000 0.2500000 -0.1818182), wk = 0.0028409 k( 28) = ( 0.0000000 0.2500000 -0.0909091), wk = 0.0028409 k( 29) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0028409 k( 30) = ( 0.0000000 0.3750000 0.0909091), wk = 0.0028409 k( 31) = ( 0.0000000 0.3750000 0.1818182), wk = 0.0028409 k( 32) = ( 0.0000000 0.3750000 0.2727273), wk = 0.0028409 k( 33) = ( 0.0000000 0.3750000 0.3636364), wk = 0.0028409 k( 34) = ( 0.0000000 0.3750000 0.4545455), wk = 0.0028409 k( 35) = ( 0.0000000 0.3750000 -0.4545455), wk = 0.0028409 k( 36) = ( 0.0000000 0.3750000 -0.3636364), wk = 0.0028409 k( 37) = ( 0.0000000 0.3750000 -0.2727273), wk = 0.0028409 k( 38) = ( 0.0000000 0.3750000 -0.1818182), wk = 0.0028409 k( 39) = ( 0.0000000 0.3750000 -0.0909091), wk = 0.0028409 k( 40) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0014205 k( 41) = ( 0.0000000 -0.5000000 0.0909091), wk = 0.0028409 k( 42) = ( 0.0000000 -0.5000000 0.1818182), wk = 0.0028409 k( 43) = ( 0.0000000 -0.5000000 0.2727273), wk = 0.0028409 k( 44) = ( 0.0000000 -0.5000000 0.3636364), wk = 0.0028409 k( 45) = ( 0.0000000 -0.5000000 0.4545455), wk = 0.0028409 k( 46) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0028409 k( 47) = ( 0.1250000 0.0000000 0.0909091), wk = 0.0028409 k( 48) = ( 0.1250000 0.0000000 0.1818182), wk = 0.0028409 k( 49) = ( 0.1250000 0.0000000 0.2727273), wk = 0.0028409 k( 50) = ( 0.1250000 0.0000000 0.3636364), wk = 0.0028409 k( 51) = ( 0.1250000 0.0000000 0.4545455), wk = 0.0028409 k( 52) = ( 0.1250000 0.0000000 -0.4545455), wk = 0.0028409 k( 53) = ( 0.1250000 0.0000000 -0.3636364), wk = 0.0028409 k( 54) = ( 0.1250000 0.0000000 -0.2727273), wk = 0.0028409 k( 55) = ( 0.1250000 0.0000000 -0.1818182), wk = 0.0028409 k( 56) = ( 0.1250000 0.0000000 -0.0909091), wk = 0.0028409 k( 57) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0028409 k( 58) = ( 0.1250000 0.1250000 0.0909091), wk = 0.0028409 k( 59) = ( 0.1250000 0.1250000 0.1818182), wk = 0.0028409 k( 60) = ( 0.1250000 0.1250000 0.2727273), wk = 0.0028409 k( 61) = ( 0.1250000 0.1250000 0.3636364), wk = 0.0028409 k( 62) = ( 0.1250000 0.1250000 0.4545455), wk = 0.0028409 k( 63) = ( 0.1250000 0.1250000 -0.4545455), wk = 0.0028409 k( 64) = ( 0.1250000 0.1250000 -0.3636364), wk = 0.0028409 k( 65) = ( 0.1250000 0.1250000 -0.2727273), wk = 0.0028409 k( 66) = ( 0.1250000 0.1250000 -0.1818182), wk = 0.0028409 k( 67) = ( 0.1250000 0.1250000 -0.0909091), wk = 0.0028409 k( 68) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0028409 k( 69) = ( 0.1250000 0.2500000 0.0909091), wk = 0.0028409 k( 70) = ( 0.1250000 0.2500000 0.1818182), wk = 0.0028409 k( 71) = ( 0.1250000 0.2500000 0.2727273), wk = 0.0028409 k( 72) = ( 0.1250000 0.2500000 0.3636364), wk = 0.0028409 k( 73) = ( 0.1250000 0.2500000 0.4545455), wk = 0.0028409 k( 74) = ( 0.1250000 0.2500000 -0.4545455), wk = 0.0028409 k( 75) = ( 0.1250000 0.2500000 -0.3636364), wk = 0.0028409 k( 76) = ( 0.1250000 0.2500000 -0.2727273), wk = 0.0028409 k( 77) = ( 0.1250000 0.2500000 -0.1818182), wk = 0.0028409 k( 78) = ( 0.1250000 0.2500000 -0.0909091), wk = 0.0028409 k( 79) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0028409 k( 80) = ( 0.1250000 0.3750000 0.0909091), wk = 0.0028409 k( 81) = ( 0.1250000 0.3750000 0.1818182), wk = 0.0028409 k( 82) = ( 0.1250000 0.3750000 0.2727273), wk = 0.0028409 k( 83) = ( 0.1250000 0.3750000 0.3636364), wk = 0.0028409 k( 84) = ( 0.1250000 0.3750000 0.4545455), wk = 0.0028409 k( 85) = ( 0.1250000 0.3750000 -0.4545455), wk = 0.0028409 k( 86) = ( 0.1250000 0.3750000 -0.3636364), wk = 0.0028409 k( 87) = ( 0.1250000 0.3750000 -0.2727273), wk = 0.0028409 k( 88) = ( 0.1250000 0.3750000 -0.1818182), wk = 0.0028409 k( 89) = ( 0.1250000 0.3750000 -0.0909091), wk = 0.0028409 k( 90) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0028409 k( 91) = ( 0.1250000 -0.5000000 0.0909091), wk = 0.0028409 k( 92) = ( 0.1250000 -0.5000000 0.1818182), wk = 0.0028409 k( 93) = ( 0.1250000 -0.5000000 0.2727273), wk = 0.0028409 k( 94) = ( 0.1250000 -0.5000000 0.3636364), wk = 0.0028409 k( 95) = ( 0.1250000 -0.5000000 0.4545455), wk = 0.0028409 k( 96) = ( 0.1250000 -0.5000000 -0.4545455), wk = 0.0028409 k( 97) = ( 0.1250000 -0.5000000 -0.3636364), wk = 0.0028409 k( 98) = ( 0.1250000 -0.5000000 -0.2727273), wk = 0.0028409 k( 99) = ( 0.1250000 -0.5000000 -0.1818182), wk = 0.0028409 k( 100) = ( 0.1250000 -0.5000000 -0.0909091), wk = 0.0028409 k( 101) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0028409 k( 102) = ( 0.1250000 -0.3750000 0.0909091), wk = 0.0028409 k( 103) = ( 0.1250000 -0.3750000 0.1818182), wk = 0.0028409 k( 104) = ( 0.1250000 -0.3750000 0.2727273), wk = 0.0028409 k( 105) = ( 0.1250000 -0.3750000 0.3636364), wk = 0.0028409 k( 106) = ( 0.1250000 -0.3750000 0.4545455), wk = 0.0028409 k( 107) = ( 0.1250000 -0.3750000 -0.4545455), wk = 0.0028409 k( 108) = ( 0.1250000 -0.3750000 -0.3636364), wk = 0.0028409 k( 109) = ( 0.1250000 -0.3750000 -0.2727273), wk = 0.0028409 k( 110) = ( 0.1250000 -0.3750000 -0.1818182), wk = 0.0028409 k( 111) = ( 0.1250000 -0.3750000 -0.0909091), wk = 0.0028409 k( 112) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0028409 k( 113) = ( 0.1250000 -0.2500000 0.0909091), wk = 0.0028409 k( 114) = ( 0.1250000 -0.2500000 0.1818182), wk = 0.0028409 k( 115) = ( 0.1250000 -0.2500000 0.2727273), wk = 0.0028409 k( 116) = ( 0.1250000 -0.2500000 0.3636364), wk = 0.0028409 k( 117) = ( 0.1250000 -0.2500000 0.4545455), wk = 0.0028409 k( 118) = ( 0.1250000 -0.2500000 -0.4545455), wk = 0.0028409 k( 119) = ( 0.1250000 -0.2500000 -0.3636364), wk = 0.0028409 k( 120) = ( 0.1250000 -0.2500000 -0.2727273), wk = 0.0028409 k( 121) = ( 0.1250000 -0.2500000 -0.1818182), wk = 0.0028409 k( 122) = ( 0.1250000 -0.2500000 -0.0909091), wk = 0.0028409 k( 123) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0028409 k( 124) = ( 0.1250000 -0.1250000 0.0909091), wk = 0.0056818 k( 125) = ( 0.1250000 -0.1250000 0.1818182), wk = 0.0056818 k( 126) = ( 0.1250000 -0.1250000 0.2727273), wk = 0.0056818 k( 127) = ( 0.1250000 -0.1250000 0.3636364), wk = 0.0056818 k( 128) = ( 0.1250000 -0.1250000 0.4545455), wk = 0.0056818 k( 129) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0028409 k( 130) = ( 0.2500000 0.0000000 0.0909091), wk = 0.0028409 k( 131) = ( 0.2500000 0.0000000 0.1818182), wk = 0.0028409 k( 132) = ( 0.2500000 0.0000000 0.2727273), wk = 0.0028409 k( 133) = ( 0.2500000 0.0000000 0.3636364), wk = 0.0028409 k( 134) = ( 0.2500000 0.0000000 0.4545455), wk = 0.0028409 k( 135) = ( 0.2500000 0.0000000 -0.4545455), wk = 0.0028409 k( 136) = ( 0.2500000 0.0000000 -0.3636364), wk = 0.0028409 k( 137) = ( 0.2500000 0.0000000 -0.2727273), wk = 0.0028409 k( 138) = ( 0.2500000 0.0000000 -0.1818182), wk = 0.0028409 k( 139) = ( 0.2500000 0.0000000 -0.0909091), wk = 0.0028409 k( 140) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0028409 k( 141) = ( 0.2500000 0.1250000 0.0909091), wk = 0.0028409 k( 142) = ( 0.2500000 0.1250000 0.1818182), wk = 0.0028409 k( 143) = ( 0.2500000 0.1250000 0.2727273), wk = 0.0028409 k( 144) = ( 0.2500000 0.1250000 0.3636364), wk = 0.0028409 k( 145) = ( 0.2500000 0.1250000 0.4545455), wk = 0.0028409 k( 146) = ( 0.2500000 0.1250000 -0.4545455), wk = 0.0028409 k( 147) = ( 0.2500000 0.1250000 -0.3636364), wk = 0.0028409 k( 148) = ( 0.2500000 0.1250000 -0.2727273), wk = 0.0028409 k( 149) = ( 0.2500000 0.1250000 -0.1818182), wk = 0.0028409 k( 150) = ( 0.2500000 0.1250000 -0.0909091), wk = 0.0028409 k( 151) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0028409 k( 152) = ( 0.2500000 0.2500000 0.0909091), wk = 0.0028409 k( 153) = ( 0.2500000 0.2500000 0.1818182), wk = 0.0028409 k( 154) = ( 0.2500000 0.2500000 0.2727273), wk = 0.0028409 k( 155) = ( 0.2500000 0.2500000 0.3636364), wk = 0.0028409 k( 156) = ( 0.2500000 0.2500000 0.4545455), wk = 0.0028409 k( 157) = ( 0.2500000 0.2500000 -0.4545455), wk = 0.0028409 k( 158) = ( 0.2500000 0.2500000 -0.3636364), wk = 0.0028409 k( 159) = ( 0.2500000 0.2500000 -0.2727273), wk = 0.0028409 k( 160) = ( 0.2500000 0.2500000 -0.1818182), wk = 0.0028409 k( 161) = ( 0.2500000 0.2500000 -0.0909091), wk = 0.0028409 k( 162) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0028409 k( 163) = ( 0.2500000 0.3750000 0.0909091), wk = 0.0028409 k( 164) = ( 0.2500000 0.3750000 0.1818182), wk = 0.0028409 k( 165) = ( 0.2500000 0.3750000 0.2727273), wk = 0.0028409 k( 166) = ( 0.2500000 0.3750000 0.3636364), wk = 0.0028409 k( 167) = ( 0.2500000 0.3750000 0.4545455), wk = 0.0028409 k( 168) = ( 0.2500000 0.3750000 -0.4545455), wk = 0.0028409 k( 169) = ( 0.2500000 0.3750000 -0.3636364), wk = 0.0028409 k( 170) = ( 0.2500000 0.3750000 -0.2727273), wk = 0.0028409 k( 171) = ( 0.2500000 0.3750000 -0.1818182), wk = 0.0028409 k( 172) = ( 0.2500000 0.3750000 -0.0909091), wk = 0.0028409 k( 173) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0028409 k( 174) = ( 0.2500000 -0.5000000 0.0909091), wk = 0.0028409 k( 175) = ( 0.2500000 -0.5000000 0.1818182), wk = 0.0028409 k( 176) = ( 0.2500000 -0.5000000 0.2727273), wk = 0.0028409 k( 177) = ( 0.2500000 -0.5000000 0.3636364), wk = 0.0028409 k( 178) = ( 0.2500000 -0.5000000 0.4545455), wk = 0.0028409 k( 179) = ( 0.2500000 -0.5000000 -0.4545455), wk = 0.0028409 k( 180) = ( 0.2500000 -0.5000000 -0.3636364), wk = 0.0028409 k( 181) = ( 0.2500000 -0.5000000 -0.2727273), wk = 0.0028409 k( 182) = ( 0.2500000 -0.5000000 -0.1818182), wk = 0.0028409 k( 183) = ( 0.2500000 -0.5000000 -0.0909091), wk = 0.0028409 k( 184) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0028409 k( 185) = ( 0.2500000 -0.3750000 0.0909091), wk = 0.0028409 k( 186) = ( 0.2500000 -0.3750000 0.1818182), wk = 0.0028409 k( 187) = ( 0.2500000 -0.3750000 0.2727273), wk = 0.0028409 k( 188) = ( 0.2500000 -0.3750000 0.3636364), wk = 0.0028409 k( 189) = ( 0.2500000 -0.3750000 0.4545455), wk = 0.0028409 k( 190) = ( 0.2500000 -0.3750000 -0.4545455), wk = 0.0028409 k( 191) = ( 0.2500000 -0.3750000 -0.3636364), wk = 0.0028409 k( 192) = ( 0.2500000 -0.3750000 -0.2727273), wk = 0.0028409 k( 193) = ( 0.2500000 -0.3750000 -0.1818182), wk = 0.0028409 k( 194) = ( 0.2500000 -0.3750000 -0.0909091), wk = 0.0028409 k( 195) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0028409 k( 196) = ( 0.2500000 -0.2500000 0.0909091), wk = 0.0056818 k( 197) = ( 0.2500000 -0.2500000 0.1818182), wk = 0.0056818 k( 198) = ( 0.2500000 -0.2500000 0.2727273), wk = 0.0056818 k( 199) = ( 0.2500000 -0.2500000 0.3636364), wk = 0.0056818 k( 200) = ( 0.2500000 -0.2500000 0.4545455), wk = 0.0056818 k( 201) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0028409 k( 202) = ( 0.2500000 -0.1250000 0.0909091), wk = 0.0028409 k( 203) = ( 0.2500000 -0.1250000 0.1818182), wk = 0.0028409 k( 204) = ( 0.2500000 -0.1250000 0.2727273), wk = 0.0028409 k( 205) = ( 0.2500000 -0.1250000 0.3636364), wk = 0.0028409 k( 206) = ( 0.2500000 -0.1250000 0.4545455), wk = 0.0028409 k( 207) = ( 0.2500000 -0.1250000 -0.4545455), wk = 0.0028409 k( 208) = ( 0.2500000 -0.1250000 -0.3636364), wk = 0.0028409 k( 209) = ( 0.2500000 -0.1250000 -0.2727273), wk = 0.0028409 k( 210) = ( 0.2500000 -0.1250000 -0.1818182), wk = 0.0028409 k( 211) = ( 0.2500000 -0.1250000 -0.0909091), wk = 0.0028409 k( 212) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0028409 k( 213) = ( 0.3750000 0.0000000 0.0909091), wk = 0.0028409 k( 214) = ( 0.3750000 0.0000000 0.1818182), wk = 0.0028409 k( 215) = ( 0.3750000 0.0000000 0.2727273), wk = 0.0028409 k( 216) = ( 0.3750000 0.0000000 0.3636364), wk = 0.0028409 k( 217) = ( 0.3750000 0.0000000 0.4545455), wk = 0.0028409 k( 218) = ( 0.3750000 0.0000000 -0.4545455), wk = 0.0028409 k( 219) = ( 0.3750000 0.0000000 -0.3636364), wk = 0.0028409 k( 220) = ( 0.3750000 0.0000000 -0.2727273), wk = 0.0028409 k( 221) = ( 0.3750000 0.0000000 -0.1818182), wk = 0.0028409 k( 222) = ( 0.3750000 0.0000000 -0.0909091), wk = 0.0028409 k( 223) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0028409 k( 224) = ( 0.3750000 0.1250000 0.0909091), wk = 0.0028409 k( 225) = ( 0.3750000 0.1250000 0.1818182), wk = 0.0028409 k( 226) = ( 0.3750000 0.1250000 0.2727273), wk = 0.0028409 k( 227) = ( 0.3750000 0.1250000 0.3636364), wk = 0.0028409 k( 228) = ( 0.3750000 0.1250000 0.4545455), wk = 0.0028409 k( 229) = ( 0.3750000 0.1250000 -0.4545455), wk = 0.0028409 k( 230) = ( 0.3750000 0.1250000 -0.3636364), wk = 0.0028409 k( 231) = ( 0.3750000 0.1250000 -0.2727273), wk = 0.0028409 k( 232) = ( 0.3750000 0.1250000 -0.1818182), wk = 0.0028409 k( 233) = ( 0.3750000 0.1250000 -0.0909091), wk = 0.0028409 k( 234) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0028409 k( 235) = ( 0.3750000 0.2500000 0.0909091), wk = 0.0028409 k( 236) = ( 0.3750000 0.2500000 0.1818182), wk = 0.0028409 k( 237) = ( 0.3750000 0.2500000 0.2727273), wk = 0.0028409 k( 238) = ( 0.3750000 0.2500000 0.3636364), wk = 0.0028409 k( 239) = ( 0.3750000 0.2500000 0.4545455), wk = 0.0028409 k( 240) = ( 0.3750000 0.2500000 -0.4545455), wk = 0.0028409 k( 241) = ( 0.3750000 0.2500000 -0.3636364), wk = 0.0028409 k( 242) = ( 0.3750000 0.2500000 -0.2727273), wk = 0.0028409 k( 243) = ( 0.3750000 0.2500000 -0.1818182), wk = 0.0028409 k( 244) = ( 0.3750000 0.2500000 -0.0909091), wk = 0.0028409 k( 245) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0028409 k( 246) = ( 0.3750000 0.3750000 0.0909091), wk = 0.0028409 k( 247) = ( 0.3750000 0.3750000 0.1818182), wk = 0.0028409 k( 248) = ( 0.3750000 0.3750000 0.2727273), wk = 0.0028409 k( 249) = ( 0.3750000 0.3750000 0.3636364), wk = 0.0028409 k( 250) = ( 0.3750000 0.3750000 0.4545455), wk = 0.0028409 k( 251) = ( 0.3750000 0.3750000 -0.4545455), wk = 0.0028409 k( 252) = ( 0.3750000 0.3750000 -0.3636364), wk = 0.0028409 k( 253) = ( 0.3750000 0.3750000 -0.2727273), wk = 0.0028409 k( 254) = ( 0.3750000 0.3750000 -0.1818182), wk = 0.0028409 k( 255) = ( 0.3750000 0.3750000 -0.0909091), wk = 0.0028409 k( 256) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0028409 k( 257) = ( 0.3750000 -0.5000000 0.0909091), wk = 0.0028409 k( 258) = ( 0.3750000 -0.5000000 0.1818182), wk = 0.0028409 k( 259) = ( 0.3750000 -0.5000000 0.2727273), wk = 0.0028409 k( 260) = ( 0.3750000 -0.5000000 0.3636364), wk = 0.0028409 k( 261) = ( 0.3750000 -0.5000000 0.4545455), wk = 0.0028409 k( 262) = ( 0.3750000 -0.5000000 -0.4545455), wk = 0.0028409 k( 263) = ( 0.3750000 -0.5000000 -0.3636364), wk = 0.0028409 k( 264) = ( 0.3750000 -0.5000000 -0.2727273), wk = 0.0028409 k( 265) = ( 0.3750000 -0.5000000 -0.1818182), wk = 0.0028409 k( 266) = ( 0.3750000 -0.5000000 -0.0909091), wk = 0.0028409 k( 267) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0028409 k( 268) = ( 0.3750000 -0.3750000 0.0909091), wk = 0.0056818 k( 269) = ( 0.3750000 -0.3750000 0.1818182), wk = 0.0056818 k( 270) = ( 0.3750000 -0.3750000 0.2727273), wk = 0.0056818 k( 271) = ( 0.3750000 -0.3750000 0.3636364), wk = 0.0056818 k( 272) = ( 0.3750000 -0.3750000 0.4545455), wk = 0.0056818 k( 273) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0028409 k( 274) = ( 0.3750000 -0.2500000 0.0909091), wk = 0.0028409 k( 275) = ( 0.3750000 -0.2500000 0.1818182), wk = 0.0028409 k( 276) = ( 0.3750000 -0.2500000 0.2727273), wk = 0.0028409 k( 277) = ( 0.3750000 -0.2500000 0.3636364), wk = 0.0028409 k( 278) = ( 0.3750000 -0.2500000 0.4545455), wk = 0.0028409 k( 279) = ( 0.3750000 -0.2500000 -0.4545455), wk = 0.0028409 k( 280) = ( 0.3750000 -0.2500000 -0.3636364), wk = 0.0028409 k( 281) = ( 0.3750000 -0.2500000 -0.2727273), wk = 0.0028409 k( 282) = ( 0.3750000 -0.2500000 -0.1818182), wk = 0.0028409 k( 283) = ( 0.3750000 -0.2500000 -0.0909091), wk = 0.0028409 k( 284) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0028409 k( 285) = ( 0.3750000 -0.1250000 0.0909091), wk = 0.0028409 k( 286) = ( 0.3750000 -0.1250000 0.1818182), wk = 0.0028409 k( 287) = ( 0.3750000 -0.1250000 0.2727273), wk = 0.0028409 k( 288) = ( 0.3750000 -0.1250000 0.3636364), wk = 0.0028409 k( 289) = ( 0.3750000 -0.1250000 0.4545455), wk = 0.0028409 k( 290) = ( 0.3750000 -0.1250000 -0.4545455), wk = 0.0028409 k( 291) = ( 0.3750000 -0.1250000 -0.3636364), wk = 0.0028409 k( 292) = ( 0.3750000 -0.1250000 -0.2727273), wk = 0.0028409 k( 293) = ( 0.3750000 -0.1250000 -0.1818182), wk = 0.0028409 k( 294) = ( 0.3750000 -0.1250000 -0.0909091), wk = 0.0028409 k( 295) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0014205 k( 296) = ( -0.5000000 0.0000000 0.0909091), wk = 0.0028409 k( 297) = ( -0.5000000 0.0000000 0.1818182), wk = 0.0028409 k( 298) = ( -0.5000000 0.0000000 0.2727273), wk = 0.0028409 k( 299) = ( -0.5000000 0.0000000 0.3636364), wk = 0.0028409 k( 300) = ( -0.5000000 0.0000000 0.4545455), wk = 0.0028409 k( 301) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0028409 k( 302) = ( -0.5000000 0.1250000 0.0909091), wk = 0.0028409 k( 303) = ( -0.5000000 0.1250000 0.1818182), wk = 0.0028409 k( 304) = ( -0.5000000 0.1250000 0.2727273), wk = 0.0028409 k( 305) = ( -0.5000000 0.1250000 0.3636364), wk = 0.0028409 k( 306) = ( -0.5000000 0.1250000 0.4545455), wk = 0.0028409 k( 307) = ( -0.5000000 0.1250000 -0.4545455), wk = 0.0028409 k( 308) = ( -0.5000000 0.1250000 -0.3636364), wk = 0.0028409 k( 309) = ( -0.5000000 0.1250000 -0.2727273), wk = 0.0028409 k( 310) = ( -0.5000000 0.1250000 -0.1818182), wk = 0.0028409 k( 311) = ( -0.5000000 0.1250000 -0.0909091), wk = 0.0028409 k( 312) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0028409 k( 313) = ( -0.5000000 0.2500000 0.0909091), wk = 0.0028409 k( 314) = ( -0.5000000 0.2500000 0.1818182), wk = 0.0028409 k( 315) = ( -0.5000000 0.2500000 0.2727273), wk = 0.0028409 k( 316) = ( -0.5000000 0.2500000 0.3636364), wk = 0.0028409 k( 317) = ( -0.5000000 0.2500000 0.4545455), wk = 0.0028409 k( 318) = ( -0.5000000 0.2500000 -0.4545455), wk = 0.0028409 k( 319) = ( -0.5000000 0.2500000 -0.3636364), wk = 0.0028409 k( 320) = ( -0.5000000 0.2500000 -0.2727273), wk = 0.0028409 k( 321) = ( -0.5000000 0.2500000 -0.1818182), wk = 0.0028409 k( 322) = ( -0.5000000 0.2500000 -0.0909091), wk = 0.0028409 k( 323) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0028409 k( 324) = ( -0.5000000 0.3750000 0.0909091), wk = 0.0028409 k( 325) = ( -0.5000000 0.3750000 0.1818182), wk = 0.0028409 k( 326) = ( -0.5000000 0.3750000 0.2727273), wk = 0.0028409 k( 327) = ( -0.5000000 0.3750000 0.3636364), wk = 0.0028409 k( 328) = ( -0.5000000 0.3750000 0.4545455), wk = 0.0028409 k( 329) = ( -0.5000000 0.3750000 -0.4545455), wk = 0.0028409 k( 330) = ( -0.5000000 0.3750000 -0.3636364), wk = 0.0028409 k( 331) = ( -0.5000000 0.3750000 -0.2727273), wk = 0.0028409 k( 332) = ( -0.5000000 0.3750000 -0.1818182), wk = 0.0028409 k( 333) = ( -0.5000000 0.3750000 -0.0909091), wk = 0.0028409 k( 334) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0014205 k( 335) = ( -0.5000000 -0.5000000 0.0909091), wk = 0.0028409 k( 336) = ( -0.5000000 -0.5000000 0.1818182), wk = 0.0028409 k( 337) = ( -0.5000000 -0.5000000 0.2727273), wk = 0.0028409 k( 338) = ( -0.5000000 -0.5000000 0.3636364), wk = 0.0028409 k( 339) = ( -0.5000000 -0.5000000 0.4545455), wk = 0.0028409 Dense grid: 79367 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 15095 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 132, 28) NL pseudopotentials 0.07 Mb ( 66, 66) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.02 Mb ( 2480) G-vector shells 0.01 Mb ( 1132) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 132, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.06 Mb ( 66, 2, 28) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 19.99771, renormalised to 20.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 18.5 secs per-process dynamical memory: 66.6 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.09E-04, avg # of iterations = 2.3 total cpu time spent up to now is 85.1 secs total energy = -90.07375630 Ry Harris-Foulkes estimate = -90.09911573 Ry estimated scf accuracy < 0.06635588 Ry iteration # 2 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.32E-04, avg # of iterations = 2.0 total cpu time spent up to now is 114.5 secs total energy = -90.07977008 Ry Harris-Foulkes estimate = -90.08913665 Ry estimated scf accuracy < 0.03575265 Ry iteration # 3 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 1.2 total cpu time spent up to now is 141.3 secs total energy = -90.08188511 Ry Harris-Foulkes estimate = -90.08414513 Ry estimated scf accuracy < 0.00667144 Ry iteration # 4 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 1.3 total cpu time spent up to now is 168.1 secs total energy = -90.08216805 Ry Harris-Foulkes estimate = -90.08233606 Ry estimated scf accuracy < 0.00059350 Ry iteration # 5 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.97E-06, avg # of iterations = 3.1 total cpu time spent up to now is 203.7 secs total energy = -90.08227405 Ry Harris-Foulkes estimate = -90.08228539 Ry estimated scf accuracy < 0.00004692 Ry iteration # 6 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 2.6 total cpu time spent up to now is 239.4 secs total energy = -90.08226091 Ry Harris-Foulkes estimate = -90.08231580 Ry estimated scf accuracy < 0.00011435 Ry iteration # 7 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-07, avg # of iterations = 2.0 total cpu time spent up to now is 272.8 secs total energy = -90.08227819 Ry Harris-Foulkes estimate = -90.08227802 Ry estimated scf accuracy < 0.00000064 Ry iteration # 8 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.18E-09, avg # of iterations = 2.6 total cpu time spent up to now is 307.3 secs total energy = -90.08227845 Ry Harris-Foulkes estimate = -90.08227839 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.77E-10, avg # of iterations = 2.0 total cpu time spent up to now is 343.8 secs total energy = -90.08227855 Ry Harris-Foulkes estimate = -90.08227850 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 1.9 total cpu time spent up to now is 372.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1907 PWs) bands (ev): -4.1684 -4.1684 -2.2758 -2.2758 2.9348 2.9348 5.3503 5.3503 5.8348 5.8348 6.2659 6.2659 6.5923 6.5923 6.7943 6.7943 9.5641 9.5641 11.4056 11.4056 12.1279 12.1280 12.6482 12.6482 13.2764 13.2764 13.9614 13.9614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.2644 ( 1885 PWs) bands (ev): -3.9615 -3.9615 -2.1313 -2.1313 3.1735 3.1735 5.3994 5.3994 5.7972 5.7972 6.2344 6.2344 6.5774 6.5774 6.6529 6.6529 9.1846 9.1846 10.2244 10.2244 11.4388 11.4388 11.6221 11.6221 12.7628 12.7628 15.3933 15.3933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.9907 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 0.5287 ( 1877 PWs) bands (ev): -3.3620 -3.3620 -1.7102 -1.7102 3.8046 3.8046 5.4852 5.4852 5.5946 5.5946 6.0607 6.0607 6.3746 6.3746 6.6026 6.6026 8.3223 8.3223 8.8594 8.8594 10.0306 10.0306 10.2333 10.2333 12.6930 12.6930 16.5577 16.5577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.7931 ( 1881 PWs) bands (ev): -2.4494 -2.4494 -1.0584 -1.0584 4.2955 4.2955 5.0175 5.0175 5.6732 5.6732 5.8753 5.8753 6.3825 6.3825 6.4543 6.4543 7.7364 7.7364 8.2548 8.2548 8.9187 8.9187 9.2376 9.2376 12.3366 12.3366 14.4468 14.4468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6843 0.6843 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 1.0574 ( 1886 PWs) bands (ev): -1.4284 -1.4284 -0.2919 -0.2919 4.1558 4.1558 4.5064 4.5064 5.2716 5.2716 5.8165 5.8165 6.3796 6.3796 6.6778 6.6778 7.7569 7.7569 8.1501 8.1501 8.7770 8.7770 8.9125 8.9125 11.4895 11.4895 12.1619 12.1619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 1.3218 ( 1894 PWs) bands (ev): -0.7123 -0.7123 0.3131 0.3131 3.9477 3.9477 4.5935 4.5935 4.6947 4.6947 5.5601 5.5601 6.3149 6.3149 6.4701 6.4701 7.3907 7.3907 8.2329 8.2329 9.4154 9.4154 10.2097 10.2097 10.7312 10.7312 11.2073 11.2073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1936 0.1817 ( 1894 PWs) bands (ev): -3.9610 -3.9610 -2.1704 -2.1704 3.2112 3.2112 5.3826 5.3826 5.8006 5.8006 6.2322 6.2322 6.5885 6.5885 6.6659 6.6659 8.9481 8.9481 9.9721 9.9721 11.5531 11.5531 12.4556 12.4556 12.9862 12.9862 15.1718 15.1718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1936 0.4461 ( 1877 PWs) bands (ev): -3.4861 -3.4861 -1.8473 -1.8473 3.7272 3.7272 5.3775 5.3775 5.6275 5.6275 6.1412 6.1412 6.4004 6.4004 6.5913 6.5913 7.9212 7.9212 8.5182 8.5182 11.0181 11.0181 11.6475 11.6475 12.8520 12.8520 16.1836 16.1836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1936 0.7105 ( 1882 PWs) bands (ev): -2.6769 -2.6769 -1.2997 -1.2997 4.2971 4.2971 5.0301 5.0301 5.3007 5.3007 5.9989 5.9989 6.3872 6.3872 6.4854 6.4854 7.3279 7.3279 7.8758 7.8758 10.0448 10.0448 10.4187 10.4187 12.4941 12.4941 14.9214 14.9214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1936 0.9748 ( 1884 PWs) bands (ev): -1.7057 -1.7057 -0.6407 -0.6407 4.1431 4.1431 4.5014 4.5014 5.3579 5.3579 5.6911 5.6911 6.3154 6.3154 6.9172 6.9172 7.5961 7.5961 7.7632 7.7632 9.1508 9.1508 9.6245 9.6245 11.7640 11.7640 12.8879 12.8879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1936 1.2392 ( 1888 PWs) bands (ev): -0.9342 -0.9342 -0.0860 -0.0860 4.1281 4.1281 4.4372 4.4372 5.0258 5.0258 5.3697 5.3697 6.4269 6.4269 6.7944 6.7944 7.4272 7.4272 7.9064 7.9064 9.3170 9.3170 10.0773 10.0773 11.0646 11.0646 11.6717 11.6717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1936 1.5036 ( 1892 PWs) bands (ev): -0.7304 -0.7304 0.0772 0.0772 4.1730 4.1730 4.6933 4.6933 4.8390 4.8390 5.3862 5.3862 6.0128 6.0128 6.6551 6.6551 7.3359 7.3359 7.9173 7.9173 9.6425 9.6425 10.6217 10.6217 10.8986 10.8986 11.7380 11.7380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1936-1.1401 ( 1884 PWs) bands (ev): -1.1710 -1.1710 -0.2636 -0.2636 4.1095 4.1095 4.3516 4.3516 5.2212 5.2212 5.4173 5.4173 6.4115 6.4115 7.0198 7.0198 7.5447 7.5447 7.8632 7.8632 9.1057 9.1057 9.7086 9.7086 11.2917 11.2917 11.9667 11.9667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1936-0.8757 ( 1890 PWs) bands (ev): -2.0704 -2.0704 -0.8897 -0.8897 4.2340 4.2340 4.6832 4.6832 5.3350 5.3350 5.8868 5.8868 6.2899 6.2899 6.6855 6.6855 7.4750 7.4750 7.7548 7.7548 9.4427 9.4427 9.8311 9.8311 12.0629 12.0629 13.6284 13.6284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1936-0.6113 ( 1882 PWs) bands (ev): -3.0120 -3.0120 -1.5261 -1.5261 4.1417 4.1417 5.2179 5.2179 5.3996 5.3996 6.0132 6.0132 6.3702 6.3702 6.5530 6.5530 7.4353 7.4353 8.0245 8.0245 10.4274 10.4274 10.8568 10.8568 12.6701 12.6701 15.5940 15.5940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1936-0.3470 ( 1873 PWs) bands (ev): -3.7084 -3.7084 -1.9983 -1.9983 3.4930 3.4930 5.3932 5.3932 5.7223 5.7223 6.1955 6.1955 6.4967 6.4967 6.5974 6.5974 8.2969 8.2969 8.9958 8.9958 11.2805 11.2805 12.0974 12.0974 12.9453 12.9453 15.8331 15.8331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1936-0.0826 ( 1895 PWs) bands (ev): -4.0379 -4.0379 -2.2229 -2.2229 3.1231 3.1231 5.3758 5.3758 5.8175 5.8175 6.2438 6.2438 6.5906 6.5906 6.7118 6.7118 9.2278 9.2278 10.5310 10.5310 11.6480 11.6480 12.2790 12.2790 12.8844 12.8844 15.0104 15.0104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8174 0.8174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3871 0.3635 ( 1881 PWs) bands (ev): -3.3676 -3.3676 -1.8817 -1.8817 3.9282 3.9282 5.1657 5.1657 5.6090 5.6090 6.1002 6.1002 6.4248 6.4248 6.5598 6.5598 7.3376 7.3376 8.1467 8.1467 11.3818 11.3818 12.6970 12.6970 13.4917 13.4917 15.2972 15.2972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3871 0.6279 ( 1881 PWs) bands (ev): -2.7020 -2.7020 -1.4902 -1.4902 4.2789 4.2789 4.5193 4.5193 5.3672 5.3672 5.9708 5.9708 6.3279 6.3279 6.4570 6.4570 6.8928 6.8928 7.6243 7.6243 11.2088 11.2088 12.0458 12.0458 13.0387 13.0387 14.5729 14.5729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3871 0.8922 ( 1883 PWs) bands (ev): -1.8848 -1.8848 -1.0522 -1.0522 3.7637 3.7637 4.3487 4.3487 5.3677 5.3677 5.8698 5.8698 6.1115 6.1115 6.7959 6.7959 7.4085 7.4085 7.5640 7.5640 10.2125 10.2125 10.9883 10.9883 11.9827 11.9827 13.4936 13.4936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3871 1.1566 ( 1887 PWs) bands (ev): -1.2784 -1.2784 -0.7083 -0.7083 3.9789 3.9789 4.3126 4.3126 5.2739 5.2739 5.6051 5.6051 6.2768 6.2768 7.1365 7.1365 7.4075 7.4075 7.8621 7.8621 9.3951 9.3951 10.3446 10.3446 11.2558 11.2558 12.5869 12.5869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3871 1.4209 ( 1896 PWs) bands (ev): -1.0965 -1.0965 -0.5428 -0.5428 4.5040 4.5040 4.7661 4.7661 5.2431 5.2431 5.4876 5.4876 6.0105 6.0105 6.6679 6.6679 7.2820 7.2820 7.5701 7.5701 9.6924 9.6924 10.5163 10.5163 11.1298 11.1298 12.4900 12.4900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3871 1.6853 ( 1886 PWs) bands (ev): -1.1981 -1.1981 -0.6451 -0.6451 4.1554 4.1554 4.3855 4.3855 5.2450 5.2450 5.5294 5.5294 6.3207 6.3207 7.0467 7.0467 7.3745 7.3745 7.7322 7.7322 9.4553 9.4553 10.3753 10.3753 11.1488 11.1488 12.4896 12.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3871-0.9583 ( 1882 PWs) bands (ev): -1.6965 -1.6965 -0.9544 -0.9544 3.7320 3.7320 4.2969 4.2969 5.3606 5.3606 5.8178 5.8178 6.1263 6.1263 6.9219 6.9219 7.4925 7.4925 7.6645 7.6645 9.9048 9.9048 10.7530 10.7530 11.7619 11.7619 13.2041 13.2041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3871-0.6939 ( 1887 PWs) bands (ev): -2.5010 -2.5010 -1.3784 -1.3784 4.1340 4.1340 4.5048 4.5048 5.3368 5.3368 5.9494 5.9494 6.2611 6.2611 6.4862 6.4862 6.9584 6.9584 7.5964 7.5964 11.0277 11.0277 11.7700 11.7700 12.7660 12.7660 14.3558 14.3558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3871-0.4296 ( 1873 PWs) bands (ev): -3.2277 -3.2277 -1.7969 -1.7969 4.0552 4.0552 5.0129 5.0129 5.5567 5.5567 6.0578 6.0578 6.3970 6.3970 6.5453 6.5453 7.1365 7.1365 7.9181 7.9181 11.4147 11.4147 12.6895 12.6895 13.5497 13.5497 15.0889 15.0889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.3871-0.1652 ( 1878 PWs) bands (ev): -3.6560 -3.6560 -2.0606 -2.0606 3.6385 3.6385 5.3978 5.3978 5.7115 5.7115 6.1788 6.1788 6.4767 6.4767 6.6250 6.6250 8.1681 8.1681 9.1770 9.1770 10.9718 10.9718 11.9985 11.9985 12.7059 12.7059 15.9994 15.9994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3871 0.0991 ( 1873 PWs) bands (ev): -3.7051 -3.7051 -2.0915 -2.0915 3.5866 3.5866 5.4246 5.4246 5.7308 5.7308 6.1827 6.1827 6.4846 6.4846 6.6384 6.6384 8.4571 8.4571 9.5350 9.5350 10.7367 10.7367 11.7312 11.7312 12.4520 12.4520 16.1754 16.1754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5807 0.5452 ( 1871 PWs) bands (ev): -2.5231 -2.5231 -1.5582 -1.5582 3.8277 3.8277 4.4507 4.4507 5.4847 5.4847 5.9459 5.9459 6.3283 6.3283 6.4445 6.4445 6.7664 6.7664 7.5824 7.5824 10.9615 10.9615 12.9817 12.9817 13.7531 13.7531 14.4162 14.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5807 0.8096 ( 1882 PWs) bands (ev): -1.9473 -1.9473 -1.3710 -1.3710 3.2625 3.2625 4.2760 4.2760 5.5592 5.5592 5.8665 5.8665 6.0935 6.0935 6.5698 6.5698 7.2464 7.2464 7.5634 7.5634 10.3352 10.3352 12.4937 12.4937 12.9990 12.9990 14.0064 14.0064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.5807 1.0740 ( 1881 PWs) bands (ev): -1.7117 -1.7117 -1.2012 -1.2012 3.6109 3.6109 4.3592 4.3592 5.4899 5.4899 5.8572 5.8572 6.1166 6.1166 6.7764 6.7764 7.4244 7.4244 8.0238 8.0238 9.7794 9.7794 10.9722 10.9722 11.8581 11.8581 13.2853 13.2853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.5807 1.3383 ( 1886 PWs) bands (ev): -1.7635 -1.7635 -1.0909 -1.0909 4.5646 4.5646 4.7782 4.7782 5.3741 5.3741 5.8823 5.8823 6.2461 6.2461 6.5077 6.5077 7.4741 7.4741 7.8619 7.8619 9.3935 9.3935 10.1333 10.1333 11.3111 11.3111 13.3468 13.3468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.5807 1.6027 ( 1885 PWs) bands (ev): -1.7567 -1.7567 -1.0973 -1.0973 4.4746 4.4746 4.7122 4.7122 5.3582 5.3582 5.8830 5.8830 6.2622 6.2622 6.5646 6.5646 7.4665 7.4665 7.9111 7.9111 9.4048 9.4048 10.2038 10.2038 11.3275 11.3275 13.2946 13.2946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.5807 1.8671 ( 1882 PWs) bands (ev): -1.7151 -1.7151 -1.2237 -1.2237 3.5155 3.5155 4.3257 4.3257 5.5158 5.5158 5.8511 5.8511 6.0967 6.0967 6.7574 6.7574 7.4311 7.4311 7.9730 7.9730 9.8321 9.8321 11.1679 11.1679 11.9805 11.9805 13.3395 13.3395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.5807-0.7766 ( 1887 PWs) bands (ev): -2.0103 -2.0103 -1.3901 -1.3901 3.2880 3.2880 4.2940 4.2940 5.5475 5.5475 5.8736 5.8736 6.1161 6.1161 6.5486 6.5486 7.1541 7.1541 7.5603 7.5603 10.4218 10.4218 12.6181 12.6181 13.1525 13.1525 14.1284 14.1284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.5807-0.5122 ( 1875 PWs) bands (ev): -2.5956 -2.5956 -1.5865 -1.5865 3.9415 3.9415 4.4624 4.4624 5.4824 5.4824 5.9565 5.9565 6.3549 6.3549 6.4398 6.4398 6.7763 6.7763 7.5951 7.5951 11.0090 11.0090 12.9338 12.9338 13.7485 13.7485 14.3512 14.3512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.5807-0.2478 ( 1876 PWs) bands (ev): -3.0576 -3.0576 -1.7949 -1.7949 4.2714 4.2714 5.0498 5.0498 5.5083 5.5083 6.0204 6.0204 6.3333 6.3333 6.5575 6.5575 7.4094 7.4094 8.1133 8.1133 10.6480 10.6480 11.6923 11.6923 12.6080 12.6080 14.7798 14.7798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.5807 0.0165 ( 1876 PWs) bands (ev): -3.2117 -3.2117 -1.8740 -1.8740 4.1805 4.1805 5.4752 5.4752 5.5956 5.5956 5.9695 5.9695 6.2837 6.2837 6.6653 6.6653 8.1694 8.1694 9.0079 9.0079 9.4668 9.4668 10.8138 10.8138 11.9205 11.9205 15.7091 15.7091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.5807 0.2809 ( 1877 PWs) bands (ev): -3.0147 -3.0147 -1.7736 -1.7736 4.2900 4.2900 4.9352 4.9352 5.5016 5.5016 6.0171 6.0171 6.3420 6.3420 6.5395 6.5395 7.3046 7.3046 7.9878 7.9878 10.7968 10.7968 11.8488 11.8488 12.8034 12.8034 14.6379 14.6379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000-0.7742-0.7270 ( 1884 PWs) bands (ev): -1.9476 -1.9476 -1.4988 -1.4988 3.0649 3.0649 4.2495 4.2495 5.5614 5.5614 5.8838 5.8838 6.1853 6.1853 6.5532 6.5532 7.0881 7.0881 7.5717 7.5717 10.1805 10.1805 13.1437 13.1437 13.7171 13.7171 14.7614 14.7614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000-0.7742-0.4626 ( 1883 PWs) bands (ev): -2.1699 -2.1699 -1.4696 -1.4696 3.5466 3.5466 4.4119 4.4119 5.5685 5.5685 5.8840 5.8840 6.2145 6.2145 6.5191 6.5191 7.2012 7.2012 7.6500 7.6500 10.3616 10.3616 12.1840 12.1840 13.0399 13.0399 13.8709 13.8709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000-0.7742-0.1983 ( 1885 PWs) bands (ev): -2.4582 -2.4582 -1.5056 -1.5056 4.5385 4.5385 4.8104 4.8104 5.4095 5.4095 5.9624 5.9624 6.2915 6.2915 6.4581 6.4581 7.7545 7.7545 7.8819 7.8819 9.6778 9.6778 10.7816 10.7816 11.8227 11.8227 14.0107 14.0107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000-0.7742 0.0661 ( 1888 PWs) bands (ev): -2.5267 -2.5267 -1.5234 -1.5234 4.6606 4.6606 5.1755 5.1755 5.4922 5.4922 5.8571 5.8571 6.2449 6.2449 6.4692 6.4692 7.9899 7.9899 8.2500 8.2500 8.9604 8.9604 10.3543 10.3543 11.5921 11.5921 14.4429 14.4429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7742 0.3305 ( 1881 PWs) bands (ev): -2.3314 -2.3314 -1.4814 -1.4814 4.0661 4.0661 4.5635 4.5635 5.4875 5.4875 5.9264 5.9264 6.2684 6.2684 6.5129 6.5129 7.3950 7.3950 7.7301 7.7301 10.3130 10.3130 11.3025 11.3025 12.3957 12.3957 13.7565 13.7565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000-0.7742 0.5948 ( 1879 PWs) bands (ev): -2.0171 -2.0171 -1.4830 -1.4830 3.1906 3.1906 4.2947 4.2947 5.5743 5.5743 5.8865 5.8865 6.1800 6.1800 6.5320 6.5320 7.1239 7.1239 7.5922 7.5922 10.2385 10.2385 12.9121 12.9121 13.5138 13.5138 14.3400 14.3400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.1478 0.1817 ( 1894 PWs) bands (ev): -3.9610 -3.9610 -2.1704 -2.1704 3.2112 3.2112 5.3826 5.3826 5.8006 5.8006 6.2322 6.2322 6.5885 6.5885 6.6659 6.6659 8.9481 8.9481 9.9721 9.9721 11.5531 11.5531 12.4556 12.4556 12.9862 12.9862 15.1718 15.1718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.1478 0.4461 ( 1877 PWs) bands (ev): -3.4861 -3.4861 -1.8473 -1.8473 3.7272 3.7272 5.3775 5.3775 5.6275 5.6275 6.1412 6.1412 6.4004 6.4004 6.5913 6.5913 7.9212 7.9212 8.5182 8.5182 11.0181 11.0181 11.6475 11.6475 12.8520 12.8520 16.1836 16.1836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.1478 0.7105 ( 1882 PWs) bands (ev): -2.6769 -2.6769 -1.2997 -1.2997 4.2971 4.2971 5.0301 5.0301 5.3007 5.3007 5.9989 5.9989 6.3872 6.3872 6.4854 6.4854 7.3279 7.3279 7.8758 7.8758 10.0448 10.0448 10.4187 10.4187 12.4941 12.4941 14.9214 14.9214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.1478 0.9748 ( 1884 PWs) bands (ev): -1.7057 -1.7057 -0.6407 -0.6407 4.1431 4.1431 4.5014 4.5014 5.3579 5.3579 5.6911 5.6911 6.3154 6.3154 6.9172 6.9172 7.5961 7.5961 7.7632 7.7632 9.1508 9.1508 9.6245 9.6245 11.7640 11.7640 12.8879 12.8879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.1478 1.2392 ( 1888 PWs) bands (ev): -0.9342 -0.9342 -0.0860 -0.0860 4.1281 4.1281 4.4372 4.4372 5.0258 5.0258 5.3697 5.3697 6.4269 6.4269 6.7944 6.7944 7.4272 7.4272 7.9064 7.9064 9.3170 9.3170 10.0773 10.0773 11.0646 11.0646 11.6717 11.6717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1478 1.5036 ( 1892 PWs) bands (ev): -0.7304 -0.7304 0.0772 0.0772 4.1730 4.1730 4.6933 4.6933 4.8390 4.8390 5.3862 5.3862 6.0128 6.0128 6.6551 6.6551 7.3359 7.3359 7.9173 7.9173 9.6425 9.6425 10.6217 10.6217 10.8986 10.8986 11.7380 11.7380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.1478-1.1401 ( 1884 PWs) bands (ev): -1.1710 -1.1710 -0.2636 -0.2636 4.1095 4.1095 4.3516 4.3516 5.2212 5.2212 5.4173 5.4173 6.4115 6.4115 7.0198 7.0198 7.5447 7.5447 7.8632 7.8632 9.1057 9.1057 9.7086 9.7086 11.2917 11.2917 11.9667 11.9667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1478-0.8757 ( 1890 PWs) bands (ev): -2.0704 -2.0704 -0.8897 -0.8897 4.2340 4.2340 4.6832 4.6832 5.3350 5.3350 5.8868 5.8868 6.2899 6.2899 6.6855 6.6855 7.4750 7.4750 7.7548 7.7548 9.4427 9.4427 9.8311 9.8311 12.0629 12.0629 13.6284 13.6284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.1478-0.6113 ( 1882 PWs) bands (ev): -3.0120 -3.0120 -1.5261 -1.5261 4.1417 4.1417 5.2179 5.2179 5.3996 5.3996 6.0132 6.0132 6.3702 6.3702 6.5530 6.5530 7.4353 7.4353 8.0245 8.0245 10.4274 10.4274 10.8568 10.8568 12.6701 12.6701 15.5940 15.5940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.1478-0.3470 ( 1873 PWs) bands (ev): -3.7084 -3.7084 -1.9983 -1.9983 3.4930 3.4930 5.3932 5.3932 5.7223 5.7223 6.1955 6.1955 6.4967 6.4967 6.5974 6.5974 8.2969 8.2969 8.9958 8.9958 11.2805 11.2805 12.0974 12.0974 12.9453 12.9453 15.8331 15.8331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.1478-0.0826 ( 1895 PWs) bands (ev): -4.0379 -4.0379 -2.2229 -2.2229 3.1231 3.1231 5.3758 5.3758 5.8175 5.8175 6.2438 6.2438 6.5906 6.5906 6.7118 6.7118 9.2278 9.2278 10.5310 10.5310 11.6480 11.6480 12.2790 12.2790 12.8844 12.8844 15.0104 15.0104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8174 0.8174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0458 0.3635 ( 1874 PWs) bands (ev): -3.7328 -3.7328 -2.1091 -2.1091 3.5571 3.5571 5.4384 5.4384 5.7433 5.7433 6.1821 6.1821 6.4893 6.4893 6.6447 6.6447 8.6757 8.6757 9.8304 9.8304 10.5147 10.5147 11.5183 11.5183 12.3015 12.3015 16.2823 16.2823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.0458 0.6279 ( 1876 PWs) bands (ev): -3.0058 -3.0058 -1.5751 -1.5751 4.2013 4.2013 5.3616 5.3616 5.6177 5.6177 5.8763 5.8763 6.3288 6.3288 6.5990 6.5990 8.0612 8.0612 8.5816 8.5816 9.2641 9.2641 10.1835 10.1835 12.2730 12.2730 15.6811 15.6811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2365 0.2365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0458 0.8922 ( 1887 PWs) bands (ev): -2.0246 -2.0246 -0.8419 -0.8419 4.3641 4.3641 4.8294 4.8294 5.6092 5.6092 5.8740 5.8740 6.3127 6.3127 6.4348 6.4348 7.8460 7.8460 7.9991 7.9991 8.7306 8.7306 9.2826 9.2826 11.8741 11.8741 13.5334 13.5334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0735 0.0735 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0458 1.1566 ( 1884 PWs) bands (ev): -1.0740 -1.0740 -0.0648 -0.0648 4.1363 4.1363 4.4840 4.4840 5.0180 5.0180 5.7000 5.7000 6.2964 6.2964 6.6608 6.6608 7.4944 7.4944 8.2462 8.2462 8.8858 8.8858 9.6509 9.6509 11.1357 11.1357 11.6457 11.6457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0458 1.4209 ( 1898 PWs) bands (ev): -0.6170 -0.6170 0.4015 0.4015 3.9114 3.9114 4.5006 4.5006 4.8950 4.8950 5.4043 5.4043 6.1970 6.1970 6.4050 6.4050 7.3519 7.3519 8.3776 8.3776 9.4917 9.4917 10.4035 10.4035 10.5104 10.5104 11.6034 11.6034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250 0.0458 1.6853 ( 1891 PWs) bands (ev): -0.8967 -0.8967 0.1027 0.1027 4.0654 4.0654 4.4999 4.4999 4.8801 4.8801 5.6418 5.6418 6.2731 6.2731 6.5994 6.5994 7.4298 7.4298 8.3421 8.3421 8.9716 8.9716 9.9664 9.9664 10.9501 10.9501 11.4087 11.4087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0458-0.9583 ( 1893 PWs) bands (ev): -1.7675 -1.7675 -0.6430 -0.6430 4.3109 4.3109 4.7015 4.7015 5.5182 5.5182 5.8208 5.8208 6.3382 6.3382 6.5085 6.5085 7.7665 7.7665 7.9800 7.9800 8.8231 8.8231 9.1464 9.1464 11.7013 11.7013 12.9648 12.9648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0458-0.6939 ( 1883 PWs) bands (ev): -2.7771 -2.7771 -1.4062 -1.4062 4.3242 4.3242 5.2390 5.2390 5.6414 5.6414 5.8220 5.8220 6.3363 6.3363 6.5402 6.5402 7.9723 7.9723 8.3720 8.3720 9.0263 9.0263 9.9118 9.9118 12.2275 12.2275 15.2392 15.2392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0458-0.4296 ( 1868 PWs) bands (ev): -3.5830 -3.5830 -1.9993 -1.9993 3.7096 3.7096 5.4679 5.4679 5.6869 5.6869 6.1479 6.1479 6.3997 6.3997 6.6495 6.6495 8.4969 8.4969 9.4741 9.4741 10.1749 10.1749 11.1586 11.1586 12.2839 12.2839 16.3741 16.3741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.0458-0.1652 ( 1888 PWs) bands (ev): -4.0384 -4.0384 -2.3330 -2.3330 3.2296 3.2296 5.3697 5.3697 5.8267 5.8267 6.2462 6.2462 6.5954 6.5954 6.7354 6.7354 9.1577 9.1577 10.8743 10.8743 11.4943 11.4943 12.2360 12.2360 12.9214 12.9214 15.2281 15.2281 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0458 0.0991 ( 1892 PWs) bands (ev): -4.0900 -4.0900 -2.3708 -2.3708 3.1727 3.1727 5.3574 5.3574 5.8358 5.8358 6.2608 6.2608 6.5886 6.5886 6.7732 6.7732 9.2543 9.2543 11.1337 11.1337 11.7357 11.7357 12.3107 12.3107 13.2994 13.2994 14.8421 14.8421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3893 0.3893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2393 0.5452 ( 1874 PWs) bands (ev): -3.1285 -3.1285 -1.8307 -1.8307 4.2338 4.2338 5.2510 5.2510 5.5256 5.5256 6.0153 6.0153 6.3143 6.3143 6.5967 6.5967 7.6344 7.6344 8.4065 8.4065 10.2737 10.2737 11.4044 11.4044 12.2699 12.2699 15.0911 15.0911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250 0.2393 0.8096 ( 1884 PWs) bands (ev): -2.2416 -2.2416 -1.1835 -1.1835 4.4216 4.4216 4.7496 4.7496 5.3500 5.3500 5.9684 5.9684 6.2948 6.2948 6.4906 6.4906 7.6382 7.6382 7.7928 7.7928 9.4873 9.4873 10.3053 10.3053 11.8506 11.8506 14.0352 14.0352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250 0.2393 1.0740 ( 1888 PWs) bands (ev): -1.3211 -1.3211 -0.4806 -0.4806 4.1916 4.1916 4.3987 4.3987 5.2632 5.2632 5.5005 5.5005 6.3623 6.3623 6.9669 6.9669 7.5186 7.5186 7.8543 7.8543 9.1443 9.1443 9.8769 9.8769 11.2966 11.2966 12.3718 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2393 1.3383 ( 1893 PWs) bands (ev): -0.7958 -0.7958 0.0586 0.0586 4.1057 4.1057 4.6216 4.6216 4.9234 4.9234 5.3008 5.3008 6.2701 6.2701 6.6125 6.6125 7.3529 7.3529 8.1478 8.1478 9.2566 9.2566 10.5384 10.5384 10.7973 10.7973 11.8114 11.8114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3494 0.3494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2393 1.6027 ( 1893 PWs) bands (ev): -0.8301 -0.8301 0.0143 0.0143 4.1036 4.1036 4.6099 4.6099 4.9379 4.9379 5.2779 5.2779 6.3608 6.3608 6.6339 6.6339 7.3611 7.3611 8.1231 8.1231 9.2112 9.2112 10.5006 10.5006 10.8247 10.8247 11.7985 11.7985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9381 0.9381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2393 1.8671 ( 1884 PWs) bands (ev): -1.4234 -1.4234 -0.5656 -0.5656 4.2087 4.2087 4.4155 4.4155 5.2868 5.2868 5.5772 5.5772 6.3414 6.3414 6.9287 6.9287 7.5325 7.5325 7.8551 7.8551 9.1672 9.1672 9.8359 9.8359 11.3703 11.3703 12.5575 12.5575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2393-0.7766 ( 1886 PWs) bands (ev): -2.3617 -2.3617 -1.2709 -1.2709 4.4512 4.4512 4.8061 4.8061 5.3530 5.3530 5.9784 5.9784 6.3088 6.3088 6.4630 6.4630 7.6476 7.6476 7.8004 7.8004 9.5695 9.5695 10.4341 10.4341 11.9096 11.9096 14.2038 14.2038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250 0.2393-0.5122 ( 1874 PWs) bands (ev): -3.2224 -3.2224 -1.8999 -1.8999 4.1635 4.1635 5.2958 5.2958 5.5614 5.5614 6.0401 6.0401 6.3273 6.3273 6.6157 6.6157 7.6625 7.6625 8.5453 8.5453 10.3742 10.3742 11.5276 11.5276 12.3389 12.3389 15.2180 15.2180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250 0.2393-0.2478 ( 1880 PWs) bands (ev): -3.7832 -3.7832 -2.3158 -2.3158 3.6585 3.6585 5.3850 5.3850 5.7647 5.7647 6.2043 6.2043 6.5967 6.5967 6.6463 6.6463 8.3180 8.3180 9.8815 9.8815 10.9892 10.9892 12.0797 12.0797 13.1614 13.1614 15.8142 15.8142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2393 0.0165 ( 1882 PWs) bands (ev): -3.9602 -3.9602 -2.4483 -2.4483 3.4808 3.4808 5.3733 5.3733 5.8247 5.8247 6.2315 6.2315 6.6078 6.6078 6.7227 6.7227 8.8601 8.8601 10.6956 10.6956 11.3505 11.3505 12.0401 12.0401 13.0555 13.0555 15.6928 15.6928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2393 0.2809 ( 1880 PWs) bands (ev): -3.7332 -3.7332 -2.2785 -2.2785 3.7076 3.7076 5.3862 5.3862 5.7485 5.7485 6.1935 6.1935 6.5665 6.5665 6.6478 6.6478 8.2053 8.2053 9.7109 9.7109 10.9200 10.9200 12.0590 12.0590 13.0768 13.0768 15.8293 15.8293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.4329 0.7270 ( 1878 PWs) bands (ev): -2.2930 -2.2930 -1.4766 -1.4766 3.9270 3.9270 4.5240 4.5240 5.5128 5.5128 5.9109 5.9109 6.2563 6.2563 6.5188 6.5188 7.3276 7.3276 7.7083 7.7083 10.3689 10.3689 11.5003 11.5003 12.5653 12.5653 13.7475 13.7475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250 0.4329 0.9914 ( 1880 PWs) bands (ev): -1.5631 -1.5631 -0.9699 -0.9699 3.7468 3.7468 4.2470 4.2470 5.3964 5.3964 5.7951 5.7951 6.1484 6.1484 6.9088 6.9088 7.4816 7.4816 7.9978 7.9978 9.6004 9.6004 10.6580 10.6580 11.5170 11.5170 13.1696 13.1696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250 0.4329 1.2557 ( 1892 PWs) bands (ev): -1.2442 -1.2442 -0.5128 -0.5128 4.2111 4.2111 4.3816 4.3816 5.2281 5.2281 5.4794 5.4794 6.3561 6.3561 6.9852 6.9852 7.4582 7.4582 7.8194 7.8194 9.2455 9.2455 10.1338 10.1338 11.1621 11.1621 12.3889 12.3889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5485 0.5485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4329 1.5201 ( 1889 PWs) bands (ev): -1.2085 -1.2085 -0.3959 -0.3959 4.3277 4.3277 4.6243 4.6243 5.2141 5.2141 5.5318 5.5318 6.2486 6.2486 6.6806 6.6806 7.4177 7.4177 7.8395 7.8395 9.2720 9.2720 9.9650 9.9650 11.2056 11.2056 12.2045 12.2045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1471 0.1471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4329 1.7844 ( 1881 PWs) bands (ev): -1.3464 -1.3464 -0.7218 -0.7218 3.9677 3.9677 4.2029 4.2029 5.2904 5.2904 5.6402 5.6402 6.2547 6.2547 7.1046 7.1046 7.4671 7.4671 7.9732 7.9732 9.3275 9.3275 10.3539 10.3539 11.2243 11.2243 12.7121 12.7121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4329 2.0488 ( 1879 PWs) bands (ev): -1.8992 -1.8992 -1.2205 -1.2205 3.7344 3.7344 4.3821 4.3821 5.4859 5.4859 5.8711 5.8711 6.1445 6.1445 6.6846 6.6846 7.4454 7.4454 7.8112 7.8112 10.0115 10.0115 11.0425 11.0425 11.9928 11.9928 13.5791 13.5791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250 0.4329-0.5948 ( 1879 PWs) bands (ev): -2.6813 -2.6813 -1.7324 -1.7324 4.2358 4.2358 4.6091 4.6091 5.5173 5.5173 5.9733 5.9733 6.3510 6.3510 6.4714 6.4714 7.2602 7.2602 7.7695 7.7695 10.5726 10.5726 12.0119 12.0119 13.1239 13.1239 13.8550 13.8550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250 0.4329-0.3305 ( 1888 PWs) bands (ev): -3.2965 -3.2965 -2.1613 -2.1613 4.2315 4.2315 5.1763 5.1763 5.6030 5.6030 6.0963 6.0963 6.4324 6.4324 6.5962 6.5962 7.4292 7.4292 8.6517 8.6517 10.5710 10.5710 12.3265 12.3265 13.4863 13.4863 14.6570 14.6570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250 0.4329-0.0661 ( 1874 PWs) bands (ev): -3.5811 -3.5811 -2.3689 -2.3689 4.0453 4.0453 5.4270 5.4270 5.7336 5.7336 6.0978 6.0978 6.4807 6.4807 6.7276 6.7276 8.1925 8.1925 9.8447 9.8447 10.3754 10.3754 11.4593 11.4593 12.3491 12.3491 16.0173 16.0173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.4329 0.1983 ( 1878 PWs) bands (ev): -3.4850 -3.4850 -2.2982 -2.2982 4.1138 4.1138 5.3610 5.3610 5.6705 5.6705 6.1290 6.1290 6.4628 6.4628 6.6792 6.6792 7.7707 7.7707 9.3465 9.3465 10.4792 10.4792 11.7865 11.7865 13.0359 13.0359 15.3253 15.3253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4329 0.4626 ( 1881 PWs) bands (ev): -3.0238 -3.0238 -1.9676 -1.9676 4.3410 4.3410 4.8473 4.8473 5.5490 5.5490 6.0259 6.0259 6.3888 6.3888 6.5307 6.5307 7.2928 7.2928 8.0767 8.0767 10.6210 10.6210 12.4176 12.4176 13.4519 13.4519 14.1663 14.1663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.9220-0.5452 ( 1882 PWs) bands (ev): -1.7986 -1.7986 -1.3132 -1.3132 3.2780 3.2780 4.2565 4.2565 5.5754 5.5754 5.8468 5.8468 6.0594 6.0594 6.6465 6.6465 7.4368 7.4368 7.6648 7.6648 10.0899 10.0899 12.0007 12.0007 12.5295 12.5295 13.6662 13.6662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.9220-0.2809 ( 1883 PWs) bands (ev): -1.8385 -1.8385 -0.9869 -0.9869 4.0348 4.0348 4.3958 4.3958 5.3541 5.3541 5.8586 5.8586 6.1957 6.1957 6.7810 6.7810 7.4967 7.4967 7.7602 7.7602 9.7382 9.7382 10.4445 10.4445 11.6956 11.6956 13.4459 13.4459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.9220-0.0165 ( 1892 PWs) bands (ev): -1.9144 -1.9144 -0.8698 -0.8698 4.4504 4.4504 4.8236 4.8236 5.5611 5.5611 5.8593 5.8593 6.2419 6.2419 6.4485 6.4485 7.7278 7.7278 7.9431 7.9431 8.8998 8.8998 9.4880 9.4880 11.6684 11.6684 13.4262 13.4262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9220 0.2478 ( 1882 PWs) bands (ev): -1.8528 -1.8528 -0.9599 -0.9599 4.1438 4.1438 4.4464 4.4464 5.3389 5.3389 5.8595 5.8595 6.2261 6.2261 6.7557 6.7557 7.5147 7.5147 7.7872 7.7872 9.5946 9.5946 10.2811 10.2811 11.6706 11.6706 13.4333 13.4333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.9220 0.5122 ( 1883 PWs) bands (ev): -1.7869 -1.7869 -1.2665 -1.2665 3.3350 3.3350 4.2524 4.2524 5.5536 5.5536 5.8469 5.8469 6.0537 6.0537 6.6719 6.6719 7.4759 7.4759 7.6500 7.6500 10.0949 10.0949 11.8281 11.8281 12.3737 12.3737 13.6381 13.6381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9220 0.7766 ( 1877 PWs) bands (ev): -2.1110 -2.1110 -1.5943 -1.5943 3.3064 3.3064 4.4120 4.4120 5.6126 5.6126 5.9184 5.9184 6.2645 6.2645 6.5134 6.5134 7.1151 7.1151 7.7561 7.7561 10.1187 10.1187 12.5800 12.5800 13.4719 13.4719 13.9306 13.9306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.9220-1.8671 ( 1881 PWs) bands (ev): -2.6438 -2.6438 -1.8992 -1.8992 4.1104 4.1104 4.6746 4.6746 5.5613 5.5613 5.9887 5.9887 6.3848 6.3848 6.4768 6.4768 7.3808 7.3808 7.8760 7.8760 10.1875 10.1875 12.3577 12.3577 13.2351 13.2351 13.7915 13.7915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.9220-1.6027 ( 1877 PWs) bands (ev): -2.9852 -2.9852 -2.1230 -2.1230 4.6411 4.6411 5.2829 5.2829 5.5438 5.5438 5.9282 5.9282 6.2527 6.2527 6.6043 6.6043 7.8766 7.8766 8.8500 8.8500 9.6539 9.6539 11.0401 11.0401 12.0738 12.0738 14.4374 14.4374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.9220-1.3383 ( 1875 PWs) bands (ev): -3.0064 -3.0064 -2.1376 -2.1376 4.6505 4.6505 5.3618 5.3618 5.5547 5.5547 5.9063 5.9063 6.2345 6.2345 6.6362 6.6362 7.9405 7.9405 8.9852 8.9852 9.5299 9.5299 10.9753 10.9753 11.8851 11.8851 14.6112 14.6112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.9220-1.0740 ( 1880 PWs) bands (ev): -2.7012 -2.7012 -1.9352 -1.9352 4.2329 4.2329 4.7131 4.7131 5.5521 5.5521 5.9886 5.9886 6.3738 6.3738 6.4795 6.4795 7.4673 7.4673 7.9289 7.9289 10.1706 10.1706 12.1888 12.1888 13.2245 13.2245 13.7059 13.7059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.9220-0.8096 ( 1879 PWs) bands (ev): -2.1783 -2.1783 -1.6314 -1.6314 3.3705 3.3705 4.4442 4.4442 5.6091 5.6091 5.9376 5.9376 6.2972 6.2972 6.5020 6.5020 7.0905 7.0905 7.7640 7.7640 10.1346 10.1346 12.5989 12.5989 13.5129 13.5129 13.9801 13.9801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.7284-0.3635 ( 1886 PWs) bands (ev): -2.3979 -2.3979 -1.3222 -1.3222 4.0525 4.0525 4.4935 4.4935 5.3341 5.3341 5.9399 5.9399 6.2236 6.2236 6.5211 6.5211 7.0104 7.0104 7.5867 7.5867 10.9165 10.9165 11.6338 11.6338 12.6275 12.6275 14.2297 14.2297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.7284-0.0991 ( 1880 PWs) bands (ev): -2.6365 -2.6365 -1.3162 -1.3162 4.3708 4.3708 5.1275 5.1275 5.4594 5.4594 5.9370 5.9370 6.3471 6.3471 6.4874 6.4874 7.7403 7.7403 8.0850 8.0850 9.2903 9.2903 10.0477 10.0477 12.2057 12.2057 14.8827 14.8827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0431 0.0431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7284 0.1652 ( 1880 PWs) bands (ev): -2.6000 -2.6000 -1.3147 -1.3147 4.3745 4.3745 4.9979 4.9979 5.3421 5.3421 5.9877 5.9877 6.3555 6.3555 6.4716 6.4716 7.5145 7.5145 7.8973 7.8973 9.7261 9.7261 10.4024 10.4024 12.2356 12.2356 14.7279 14.7279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.7284 0.4296 ( 1890 PWs) bands (ev): -2.3087 -2.3087 -1.3351 -1.3351 3.7944 3.7944 4.4412 4.4412 5.3792 5.3792 5.9119 5.9119 6.1676 6.1676 6.5247 6.5247 6.9371 6.9371 7.5572 7.5572 10.9982 10.9982 12.1022 12.1022 12.9124 12.9124 14.1321 14.1321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.7284 0.6939 ( 1882 PWs) bands (ev): -1.9729 -1.9729 -1.4735 -1.4735 3.0719 3.0719 4.2994 4.2994 5.5521 5.5521 5.9053 5.9053 6.1701 6.1701 6.5526 6.5526 6.8628 6.8628 7.6291 7.6291 10.5004 10.5004 12.8811 12.8811 13.7047 13.7047 14.3441 14.3441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.7284 0.9583 ( 1877 PWs) bands (ev): -1.9962 -1.9962 -1.6296 -1.6296 3.3037 3.3037 4.4674 4.4674 5.6461 5.6461 5.8856 5.8856 6.2535 6.2535 6.5674 6.5674 7.1860 7.1860 7.9756 7.9756 9.9371 9.9371 12.0967 12.0967 13.1286 13.1286 13.4478 13.4478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.7284-1.6853 ( 1880 PWs) bands (ev): -2.2481 -2.2481 -1.7493 -1.7493 4.3916 4.3916 4.8776 4.8776 5.5076 5.5076 5.9084 5.9084 6.2660 6.2660 6.4848 6.4848 7.7863 7.7863 8.2090 8.2090 9.5134 9.5134 10.7624 10.7624 11.9242 11.9242 13.1990 13.1990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.7284-1.4209 ( 1876 PWs) bands (ev): -2.3391 -2.3391 -1.8002 -1.8002 5.0031 5.0031 5.2427 5.2427 5.5142 5.5142 5.7699 5.7699 6.1498 6.1498 6.4359 6.4359 7.8813 7.8813 8.3598 8.3598 9.1861 9.1861 10.5154 10.5154 11.1253 11.1253 13.9845 13.9845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9897 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7284-1.1566 ( 1879 PWs) bands (ev): -2.1921 -2.1921 -1.7203 -1.7203 4.0770 4.0770 4.7661 4.7661 5.5544 5.5544 5.9042 5.9042 6.2603 6.2603 6.5452 6.5452 7.6135 7.6135 8.1830 8.1830 9.6670 9.6670 11.0168 11.0168 12.2920 12.2920 13.0495 13.0495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.7284-0.8922 ( 1877 PWs) bands (ev): -1.9458 -1.9458 -1.6000 -1.6000 3.1471 3.1471 4.3934 4.3934 5.6342 5.6342 5.9059 5.9059 6.2304 6.2304 6.5521 6.5521 7.0981 7.0981 7.8652 7.8652 10.0484 10.0484 12.3562 12.3562 13.4130 13.4130 13.7202 13.7202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.7284-0.6279 ( 1882 PWs) bands (ev): -2.0399 -2.0399 -1.4271 -1.4271 3.1775 3.1775 4.3144 4.3144 5.5187 5.5187 5.8958 5.8958 6.1472 6.1472 6.5399 6.5399 6.8430 6.8430 7.5896 7.5896 10.6669 10.6669 12.9518 12.9518 13.5790 13.5790 14.2957 14.2957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.5349-0.1817 ( 1882 PWs) bands (ev): -3.2159 -3.2159 -1.6640 -1.6640 3.9827 3.9827 5.3087 5.3087 5.4933 5.4933 6.0543 6.0543 6.3662 6.3662 6.5791 6.5791 7.5979 7.5979 8.1768 8.1768 10.6776 10.6776 11.1684 11.1684 12.7531 12.7531 15.9632 15.9632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.5349 0.0826 ( 1880 PWs) bands (ev): -3.2837 -3.2837 -1.6918 -1.6918 3.9085 3.9085 5.4513 5.4513 5.5551 5.5551 6.0385 6.0385 6.3618 6.3618 6.6064 6.6064 8.0619 8.0619 8.6221 8.6221 10.0580 10.0580 10.5523 10.5523 12.6103 12.6103 16.3236 16.3236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.5349 0.3470 ( 1879 PWs) bands (ev): -2.9973 -2.9973 -1.5800 -1.5800 4.1956 4.1956 4.7938 4.7938 5.4089 5.4089 6.0096 6.0096 6.3616 6.3616 6.5089 6.5089 6.8734 6.8734 7.6782 7.6782 11.5328 11.5328 12.2992 12.2992 13.3685 13.3685 15.1319 15.1319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.5349 0.6113 ( 1876 PWs) bands (ev): -2.4399 -2.4399 -1.4093 -1.4093 3.7203 3.7203 4.4878 4.4878 5.3080 5.3080 5.9147 5.9147 6.1754 6.1754 6.4233 6.4233 6.6247 6.6247 7.5394 7.5394 11.4765 11.4765 13.0684 13.0684 13.7754 13.7754 14.3883 14.3883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.5349 0.8757 ( 1882 PWs) bands (ev): -1.8553 -1.8553 -1.3149 -1.3149 3.2343 3.2343 4.3377 4.3377 5.5153 5.5153 5.8867 5.8867 6.0431 6.0431 6.7024 6.7024 7.0925 7.0925 7.6774 7.6774 10.5461 10.5461 12.1097 12.1097 12.7095 12.7095 13.2649 13.2649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.5349 1.1401 ( 1882 PWs) bands (ev): -1.5879 -1.5879 -1.3146 -1.3146 3.7533 3.7533 4.5663 4.5663 5.4424 5.4424 5.8793 5.8793 6.1521 6.1521 6.8734 6.8734 7.3145 7.3145 8.2045 8.2045 9.6409 9.6409 10.7111 10.7111 11.6783 11.6783 12.7382 12.7382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.5349-1.5036 ( 1882 PWs) bands (ev): -1.5816 -1.5816 -1.3217 -1.3217 4.8115 4.8115 4.9337 4.9337 5.4441 5.4441 5.8685 5.8685 6.1152 6.1152 6.4750 6.4750 7.2800 7.2800 7.6437 7.6437 9.9198 9.9198 10.3652 10.3652 10.9838 10.9838 13.3120 13.3120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.5349-1.2392 ( 1890 PWs) bands (ev): -1.5752 -1.5752 -1.3175 -1.3175 4.1755 4.1755 4.7221 4.7221 5.3945 5.3945 5.8750 5.8750 6.2264 6.2264 6.7545 6.7545 7.3314 7.3314 8.0115 8.0115 9.6419 9.6419 10.5310 10.5310 11.3190 11.3190 12.7992 12.7992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.5349-0.9748 ( 1876 PWs) bands (ev): -1.7063 -1.7063 -1.3100 -1.3100 3.3047 3.3047 4.3742 4.3742 5.5192 5.5192 5.8796 5.8796 6.0552 6.0552 6.8095 6.8095 7.2461 7.2461 7.8981 7.8981 10.1406 10.1406 11.5193 11.5193 12.3087 12.3087 12.9687 12.9687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.5349-0.7105 ( 1883 PWs) bands (ev): -2.2042 -2.2042 -1.3591 -1.3591 3.4407 3.4407 4.4164 4.4164 5.3953 5.3953 5.9025 5.9025 6.1093 6.1093 6.5211 6.5211 6.7164 6.7164 7.5610 7.5610 11.1809 11.1809 12.8347 12.8347 13.4139 13.4139 13.9821 13.9821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.5349-0.4461 ( 1875 PWs) bands (ev): -2.8113 -2.8113 -1.5156 -1.5156 4.2537 4.2537 4.4902 4.4902 5.3357 5.3357 5.9644 5.9644 6.3152 6.3152 6.4412 6.4412 6.6502 6.6502 7.5675 7.5675 11.6822 11.6822 12.8490 12.8490 13.8402 13.8402 14.7401 14.7401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.3413 0.0000 ( 1879 PWs) bands (ev): -3.7801 -3.7801 -2.0043 -2.0043 3.3760 3.3760 5.4401 5.4401 5.7384 5.7384 6.2172 6.2172 6.4915 6.4915 6.6111 6.6111 8.8950 8.8950 9.6356 9.6356 10.8983 10.8983 11.0880 11.0880 12.7096 12.7096 15.9911 15.9911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3413 0.2644 ( 1874 PWs) bands (ev): -3.5834 -3.5834 -1.8894 -1.8894 3.6048 3.6048 5.3311 5.3311 5.6759 5.6759 6.1625 6.1625 6.4649 6.4649 6.5632 6.5632 7.8832 7.8832 8.3720 8.3720 11.5572 11.5572 12.4533 12.4533 13.3351 13.3351 15.7352 15.7352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.3413 0.5287 ( 1882 PWs) bands (ev): -3.0241 -3.0241 -1.5750 -1.5750 4.1687 4.1687 4.8002 4.8002 5.4052 5.4052 6.0078 6.0078 6.3609 6.3609 6.5052 6.5052 6.8215 6.8215 7.6521 7.6521 11.6796 11.6796 12.4655 12.4655 13.5718 13.5718 15.1851 15.1851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.3413 0.7931 ( 1882 PWs) bands (ev): -2.2229 -2.2229 -1.1609 -1.1609 3.9156 3.9156 4.5205 4.5205 5.2327 5.2327 5.9347 5.9347 6.1317 6.1317 6.6897 6.6897 6.9439 6.9439 7.5669 7.5669 10.8388 10.8388 11.4039 11.4039 12.5527 12.5527 13.7263 13.7263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.3413 1.0574 ( 1883 PWs) bands (ev): -1.4619 -1.4619 -0.8126 -0.8126 3.7533 3.7533 4.3282 4.3282 5.3059 5.3059 5.7155 5.7155 6.1894 6.1894 7.1686 7.1686 7.3991 7.3991 7.7965 7.7965 9.5828 9.5828 10.4573 10.4573 11.6257 11.6257 12.7244 12.7244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.3413 1.3218 ( 1884 PWs) bands (ev): -1.0701 -1.0701 -0.6471 -0.6471 4.4770 4.4770 4.5500 4.5500 5.2597 5.2597 5.4461 5.4461 6.2452 6.2452 6.7777 6.7777 7.2466 7.2466 7.5210 7.5210 9.7607 9.7607 10.6264 10.6264 11.1272 11.1272 12.4877 12.4877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.2956 0.3635 ( 1881 PWs) bands (ev): -3.3676 -3.3676 -1.8817 -1.8817 3.9282 3.9282 5.1657 5.1657 5.6090 5.6090 6.1002 6.1002 6.4248 6.4248 6.5598 6.5598 7.3376 7.3376 8.1467 8.1467 11.3818 11.3818 12.6970 12.6970 13.4917 13.4917 15.2972 15.2972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.2956 0.6279 ( 1881 PWs) bands (ev): -2.7020 -2.7020 -1.4902 -1.4902 4.2789 4.2789 4.5193 4.5193 5.3672 5.3672 5.9708 5.9708 6.3279 6.3279 6.4570 6.4570 6.8928 6.8928 7.6243 7.6243 11.2088 11.2088 12.0458 12.0458 13.0387 13.0387 14.5729 14.5729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.2956 0.8922 ( 1883 PWs) bands (ev): -1.8848 -1.8848 -1.0522 -1.0522 3.7637 3.7637 4.3487 4.3487 5.3677 5.3677 5.8698 5.8698 6.1115 6.1115 6.7959 6.7959 7.4085 7.4085 7.5640 7.5640 10.2125 10.2125 10.9883 10.9883 11.9827 11.9827 13.4936 13.4936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.2956 1.1566 ( 1887 PWs) bands (ev): -1.2784 -1.2784 -0.7083 -0.7083 3.9789 3.9789 4.3126 4.3126 5.2739 5.2739 5.6051 5.6051 6.2768 6.2768 7.1365 7.1365 7.4075 7.4075 7.8621 7.8621 9.3951 9.3951 10.3446 10.3446 11.2558 11.2558 12.5869 12.5869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.2956 1.4209 ( 1896 PWs) bands (ev): -1.0965 -1.0965 -0.5428 -0.5428 4.5040 4.5040 4.7661 4.7661 5.2431 5.2431 5.4876 5.4876 6.0105 6.0105 6.6679 6.6679 7.2820 7.2820 7.5701 7.5701 9.6924 9.6924 10.5163 10.5163 11.1298 11.1298 12.4900 12.4900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.2956 1.6853 ( 1886 PWs) bands (ev): -1.1981 -1.1981 -0.6451 -0.6451 4.1554 4.1554 4.3855 4.3855 5.2450 5.2450 5.5294 5.5294 6.3207 6.3207 7.0467 7.0467 7.3745 7.3745 7.7322 7.7322 9.4553 9.4553 10.3753 10.3753 11.1488 11.1488 12.4896 12.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.2956-0.9583 ( 1882 PWs) bands (ev): -1.6965 -1.6965 -0.9544 -0.9544 3.7320 3.7320 4.2969 4.2969 5.3606 5.3606 5.8178 5.8178 6.1263 6.1263 6.9219 6.9219 7.4925 7.4925 7.6645 7.6645 9.9048 9.9048 10.7530 10.7530 11.7619 11.7619 13.2041 13.2041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.2956-0.6939 ( 1887 PWs) bands (ev): -2.5010 -2.5010 -1.3784 -1.3784 4.1340 4.1340 4.5048 4.5048 5.3368 5.3368 5.9494 5.9494 6.2611 6.2611 6.4862 6.4862 6.9584 6.9584 7.5964 7.5964 11.0277 11.0277 11.7700 11.7700 12.7660 12.7660 14.3558 14.3558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.2956-0.4296 ( 1873 PWs) bands (ev): -3.2277 -3.2277 -1.7969 -1.7969 4.0552 4.0552 5.0129 5.0129 5.5567 5.5567 6.0578 6.0578 6.3970 6.3970 6.5453 6.5453 7.1365 7.1365 7.9181 7.9181 11.4147 11.4147 12.6895 12.6895 13.5497 13.5497 15.0889 15.0889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.2956-0.1652 ( 1878 PWs) bands (ev): -3.6560 -3.6560 -2.0606 -2.0606 3.6385 3.6385 5.3978 5.3978 5.7115 5.7115 6.1788 6.1788 6.4767 6.4767 6.6250 6.6250 8.1681 8.1681 9.1770 9.1770 10.9718 10.9718 11.9985 11.9985 12.7059 12.7059 15.9994 15.9994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2956 0.0991 ( 1873 PWs) bands (ev): -3.7051 -3.7051 -2.0915 -2.0915 3.5866 3.5866 5.4246 5.4246 5.7308 5.7308 6.1827 6.1827 6.4846 6.4846 6.6384 6.6384 8.4571 8.4571 9.5350 9.5350 10.7367 10.7367 11.7312 11.7312 12.4520 12.4520 16.1754 16.1754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1020 0.5452 ( 1874 PWs) bands (ev): -3.1285 -3.1285 -1.8307 -1.8307 4.2338 4.2338 5.2510 5.2510 5.5256 5.5256 6.0153 6.0153 6.3143 6.3143 6.5967 6.5967 7.6344 7.6344 8.4065 8.4065 10.2737 10.2737 11.4044 11.4044 12.2699 12.2699 15.0911 15.0911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.1020 0.8096 ( 1884 PWs) bands (ev): -2.2416 -2.2416 -1.1835 -1.1835 4.4216 4.4216 4.7496 4.7496 5.3500 5.3500 5.9684 5.9684 6.2948 6.2948 6.4906 6.4906 7.6382 7.6382 7.7928 7.7928 9.4873 9.4873 10.3053 10.3053 11.8506 11.8506 14.0352 14.0352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.1020 1.0740 ( 1888 PWs) bands (ev): -1.3211 -1.3211 -0.4806 -0.4806 4.1916 4.1916 4.3987 4.3987 5.2632 5.2632 5.5005 5.5005 6.3623 6.3623 6.9669 6.9669 7.5186 7.5186 7.8543 7.8543 9.1443 9.1443 9.8769 9.8769 11.2966 11.2966 12.3718 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1020 1.3383 ( 1893 PWs) bands (ev): -0.7958 -0.7958 0.0586 0.0586 4.1057 4.1057 4.6216 4.6216 4.9234 4.9234 5.3008 5.3008 6.2701 6.2701 6.6125 6.6125 7.3529 7.3529 8.1478 8.1478 9.2566 9.2566 10.5384 10.5384 10.7973 10.7973 11.8114 11.8114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3494 0.3494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1020 1.6027 ( 1893 PWs) bands (ev): -0.8301 -0.8301 0.0143 0.0143 4.1036 4.1036 4.6099 4.6099 4.9379 4.9379 5.2779 5.2779 6.3608 6.3608 6.6339 6.6339 7.3611 7.3611 8.1231 8.1231 9.2112 9.2112 10.5006 10.5006 10.8247 10.8247 11.7985 11.7985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9381 0.9381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1020 1.8671 ( 1884 PWs) bands (ev): -1.4234 -1.4234 -0.5656 -0.5656 4.2087 4.2087 4.4155 4.4155 5.2868 5.2868 5.5772 5.5772 6.3414 6.3414 6.9287 6.9287 7.5325 7.5325 7.8551 7.8551 9.1672 9.1672 9.8359 9.8359 11.3703 11.3703 12.5575 12.5575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1020-0.7766 ( 1886 PWs) bands (ev): -2.3617 -2.3617 -1.2709 -1.2709 4.4512 4.4512 4.8061 4.8061 5.3530 5.3530 5.9784 5.9784 6.3088 6.3088 6.4630 6.4630 7.6476 7.6476 7.8004 7.8004 9.5695 9.5695 10.4341 10.4341 11.9096 11.9096 14.2038 14.2038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.1020-0.5122 ( 1874 PWs) bands (ev): -3.2224 -3.2224 -1.8999 -1.8999 4.1635 4.1635 5.2958 5.2958 5.5614 5.5614 6.0401 6.0401 6.3273 6.3273 6.6157 6.6157 7.6625 7.6625 8.5453 8.5453 10.3742 10.3742 11.5276 11.5276 12.3389 12.3389 15.2180 15.2180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.1020-0.2478 ( 1880 PWs) bands (ev): -3.7832 -3.7832 -2.3158 -2.3158 3.6585 3.6585 5.3850 5.3850 5.7647 5.7647 6.2043 6.2043 6.5967 6.5967 6.6463 6.6463 8.3180 8.3180 9.8815 9.8815 10.9892 10.9892 12.0797 12.0797 13.1614 13.1614 15.8142 15.8142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1020 0.0165 ( 1882 PWs) bands (ev): -3.9602 -3.9602 -2.4483 -2.4483 3.4808 3.4808 5.3733 5.3733 5.8247 5.8247 6.2315 6.2315 6.6078 6.6078 6.7227 6.7227 8.8601 8.8601 10.6956 10.6956 11.3505 11.3505 12.0401 12.0401 13.0555 13.0555 15.6928 15.6928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1020 0.2809 ( 1880 PWs) bands (ev): -3.7332 -3.7332 -2.2785 -2.2785 3.7076 3.7076 5.3862 5.3862 5.7485 5.7485 6.1935 6.1935 6.5665 6.5665 6.6478 6.6478 8.2053 8.2053 9.7109 9.7109 10.9200 10.9200 12.0590 12.0590 13.0768 13.0768 15.8293 15.8293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0916 0.7270 ( 1877 PWs) bands (ev): -2.5355 -2.5355 -1.5259 -1.5259 4.6714 4.6714 5.2122 5.2122 5.5877 5.5877 5.7795 5.7795 6.2331 6.2331 6.4771 6.4771 8.0496 8.0496 8.3217 8.3217 8.8266 8.8266 10.2715 10.2715 11.5704 11.5704 14.5420 14.5420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0916 0.9914 ( 1892 PWs) bands (ev): -1.5437 -1.5437 -0.7023 -0.7023 4.4762 4.4762 4.7370 4.7370 5.4359 5.4359 5.7335 5.7335 6.1763 6.1763 6.5440 6.5440 7.4869 7.4869 7.7831 7.7831 9.3336 9.3336 9.6482 9.6482 11.3843 11.3843 12.8436 12.8436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0916 1.2557 ( 1900 PWs) bands (ev): -0.7892 -0.7892 0.1166 0.1166 4.1043 4.1043 4.5748 4.5748 4.9186 4.9186 5.4716 5.4716 6.0918 6.0918 6.5970 6.5970 7.3555 7.3555 8.2853 8.2853 9.1680 9.1680 10.4392 10.4392 10.8100 10.8100 11.6729 11.6729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0916 1.5201 ( 1903 PWs) bands (ev): -0.6307 -0.6307 0.3723 0.3723 3.9438 3.9438 4.4501 4.4501 4.9855 4.9855 5.4074 5.4074 6.0993 6.0993 6.4270 6.4270 7.3509 7.3509 8.5550 8.5550 9.2604 9.2604 10.4019 10.4019 10.5351 10.5351 11.7615 11.7615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2895 0.2895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0916 1.7844 ( 1888 PWs) bands (ev): -1.1043 -1.1043 -0.2751 -0.2751 4.3036 4.3036 4.6365 4.6365 5.1200 5.1200 5.5767 5.5767 6.1383 6.1383 6.6678 6.6678 7.3937 7.3937 7.9111 7.9111 9.2499 9.2499 10.0647 10.0647 11.1436 11.1436 12.0010 12.0010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4677 0.4677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0916 2.0488 ( 1878 PWs) bands (ev): -2.0416 -2.0416 -1.1252 -1.1252 4.6209 4.6209 4.9555 4.9555 5.5602 5.5602 5.8857 5.8857 6.1565 6.1565 6.4220 6.4220 7.7169 7.7169 7.9587 7.9587 9.0000 9.0000 9.8576 9.8576 11.5267 11.5267 13.8105 13.8105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0916-0.5948 ( 1880 PWs) bands (ev): -2.9844 -2.9844 -1.8869 -1.8869 4.5050 4.5050 5.4370 5.4370 5.5904 5.5904 5.8471 5.8471 6.2244 6.2244 6.6378 6.6378 8.1359 8.1359 8.8798 8.8798 9.1381 9.1381 10.7866 10.7866 11.5641 11.5641 15.1143 15.1143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0916-0.3305 ( 1870 PWs) bands (ev): -3.6583 -3.6583 -2.4306 -2.4306 3.9782 3.9782 5.4208 5.4208 5.7645 5.7645 6.1128 6.1128 6.5346 6.5346 6.7216 6.7216 8.3198 8.3198 10.0272 10.0272 10.5510 10.5510 11.5321 11.5321 12.3843 12.3843 16.2555 16.2555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0916-0.0661 ( 1875 PWs) bands (ev): -3.9607 -3.9607 -2.6760 -2.6760 3.6964 3.6964 5.3535 5.3535 5.8517 5.8517 6.2686 6.2686 6.5592 6.5592 6.7856 6.7856 8.6521 8.6521 10.6800 10.6800 11.8742 11.8742 12.1155 12.1155 14.0556 14.0556 15.4327 15.4327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0916 0.1983 ( 1871 PWs) bands (ev): -3.8591 -3.8591 -2.5934 -2.5934 3.7929 3.7929 5.3770 5.3770 5.8200 5.8200 6.2032 6.2032 6.6323 6.6323 6.7095 6.7095 8.5219 8.5219 10.4398 10.4398 11.2963 11.2963 11.8702 11.8702 13.2212 13.2212 15.9989 15.9990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0916 0.4626 ( 1875 PWs) bands (ev): -3.3637 -3.3637 -2.1924 -2.1924 4.2323 4.2323 5.4738 5.4738 5.6689 5.6689 6.0126 6.0126 6.3241 6.3241 6.7316 6.7316 8.1686 8.1686 9.4815 9.4815 9.7894 9.7894 11.2653 11.2653 11.7388 11.7388 15.7230 15.7230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2851 0.9087 ( 1887 PWs) bands (ev): -1.7489 -1.7489 -1.1057 -1.1057 4.3603 4.3603 4.6506 4.6506 5.3591 5.3591 5.8812 5.8812 6.2557 6.2557 6.6288 6.6288 7.4570 7.4570 7.9617 7.9617 9.4346 9.4346 10.2759 10.2759 11.3568 11.3568 13.2507 13.2507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500 0.2851 1.1731 ( 1887 PWs) bands (ev): -1.0181 -1.0181 -0.3016 -0.3016 4.1910 4.1910 4.4982 4.4982 5.1471 5.1471 5.2773 5.2773 6.3929 6.3929 6.8854 6.8854 7.3862 7.3862 7.8291 7.8291 9.2832 9.2832 10.4185 10.4185 10.9831 10.9831 12.0880 12.0880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0708 0.0708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2851 1.4375 ( 1899 PWs) bands (ev): -0.7772 -0.7772 0.1855 0.1855 4.0427 4.0427 4.5376 4.5376 4.8701 4.8701 5.5212 5.5212 6.1791 6.1791 6.5520 6.5520 7.3719 7.3719 8.4125 8.4125 9.0638 9.0638 10.3202 10.3202 10.7916 10.7916 11.4849 11.4849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2851 1.7018 ( 1890 PWs) bands (ev): -0.9617 -0.9617 -0.2076 -0.2076 4.1596 4.1596 4.5300 4.5300 5.0940 5.0940 5.2460 5.2460 6.4078 6.4078 6.8309 6.8309 7.3791 7.3791 7.9070 7.9070 9.2428 9.2428 10.4434 10.4434 10.9387 10.9387 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 0.5960 0.5960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2851 1.9662 ( 1886 PWs) bands (ev): -1.6368 -1.6368 -1.0063 -1.0063 4.3324 4.3324 4.6004 4.6004 5.3355 5.3355 5.8315 5.8315 6.2639 6.2639 6.6889 6.6889 7.4250 7.4250 7.9151 7.9151 9.4504 9.4504 10.2287 10.2287 11.3110 11.3110 13.1295 13.1295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500 0.2851 2.2305 ( 1884 PWs) bands (ev): -2.5511 -2.5511 -1.7700 -1.7700 4.6759 4.6759 4.9521 4.9521 5.4647 5.4647 5.9243 5.9243 6.2626 6.2626 6.4605 6.4605 7.9083 7.9083 8.1741 8.1741 9.5289 9.5289 10.8484 10.8484 11.7926 11.7926 13.8159 13.8159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500 0.2851-0.4131 ( 1874 PWs) bands (ev): -3.2961 -3.2961 -2.3853 -2.3853 4.4520 4.4520 5.3446 5.3446 5.6173 5.6173 6.0486 6.0486 6.3959 6.3959 6.6905 6.6905 7.7325 7.7325 9.2851 9.2851 10.0954 10.0954 11.4259 11.4259 12.8914 12.8914 14.8577 14.8577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0618 0.0618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2851-0.1487 ( 1868 PWs) bands (ev): -3.7086 -3.7086 -2.7323 -2.7323 4.1596 4.1596 5.3770 5.3770 5.7685 5.7685 6.1893 6.1893 6.6667 6.6667 6.6928 6.6928 8.0665 8.0665 10.0253 10.0253 11.2997 11.2997 11.6819 11.6819 13.7175 13.7175 15.7735 15.7735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2851 0.1157 ( 1865 PWs) bands (ev): -3.7333 -3.7333 -2.7533 -2.7533 4.1403 4.1403 5.3754 5.3754 5.7867 5.7867 6.1895 6.1895 6.6616 6.6616 6.7011 6.7011 8.1160 8.1160 10.1015 10.1015 11.3861 11.3861 11.7108 11.7108 13.7038 13.7038 15.8222 15.8222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2851 0.3800 ( 1876 PWs) bands (ev): -3.3676 -3.3676 -2.4452 -2.4452 4.4061 4.4061 5.3607 5.3607 5.6351 5.6351 6.0788 6.0788 6.4401 6.4401 6.7106 6.7106 7.7363 7.7363 9.4117 9.4117 10.2042 10.2042 11.4969 11.4969 13.0472 13.0472 15.0189 15.0189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2851 0.6444 ( 1876 PWs) bands (ev): -2.6585 -2.6585 -1.8579 -1.8579 4.6882 4.6882 5.0056 5.0056 5.4803 5.4803 5.9238 5.9238 6.2568 6.2568 6.4820 6.4820 7.9038 7.9038 8.2813 8.2813 9.5843 9.5843 10.9247 10.9247 11.8946 11.8946 13.9120 13.9120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-1.0698-0.3635 ( 1875 PWs) bands (ev): -1.3885 -1.3885 -0.7818 -0.7818 3.8412 3.8412 4.2751 4.2751 5.3069 5.3069 5.6809 5.6809 6.2210 6.2210 7.1187 7.1187 7.4421 7.4421 7.9185 7.9185 9.4404 9.4404 10.4053 10.4053 11.3970 11.3970 12.7411 12.7411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-1.0698-0.0991 ( 1885 PWs) bands (ev): -1.2878 -1.2878 -0.2940 -0.2940 4.1787 4.1787 4.4752 4.4752 5.2288 5.2288 5.5816 5.5816 6.3911 6.3911 6.7872 6.7872 7.5743 7.5743 8.0135 8.0135 8.9494 8.9494 9.4823 9.4823 11.3375 11.3375 12.0698 12.0698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0698 0.1652 ( 1885 PWs) bands (ev): -1.2963 -1.2963 -0.3712 -0.3712 4.1476 4.1476 4.4008 4.4008 5.2720 5.2720 5.4736 5.4736 6.3882 6.3882 6.9731 6.9731 7.5642 7.5642 7.8871 7.8871 9.0419 9.0419 9.6770 9.6770 11.3512 11.3512 12.1897 12.1897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0698 0.4296 ( 1886 PWs) bands (ev): -1.4593 -1.4593 -0.9541 -0.9541 3.7193 3.7193 4.3200 4.3200 5.3604 5.3604 5.7735 5.7735 6.1620 6.1620 7.0112 7.0112 7.4104 7.4104 8.0201 8.0201 9.5665 9.5665 10.6138 10.6138 11.4798 11.4798 12.8933 12.8933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-1.0698 0.6939 ( 1875 PWs) bands (ev): -2.0349 -2.0349 -1.6133 -1.6133 3.7209 3.7209 4.6230 4.6230 5.5941 5.5941 5.8763 5.8763 6.2304 6.2304 6.6220 6.6220 7.4016 7.4016 8.1572 8.1572 9.7738 9.7738 11.2668 11.2668 12.4860 12.4860 13.0072 13.0072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0698 0.9583 ( 1880 PWs) bands (ev): -2.7463 -2.7463 -2.1901 -2.1901 4.3966 4.3966 4.8623 4.8623 5.5427 5.5427 5.9935 5.9935 6.3859 6.3859 6.4829 6.4829 7.7686 7.7686 8.2276 8.2276 9.6974 9.6974 12.1623 12.1623 13.0708 13.0708 13.8320 13.8320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-1.0698-1.6853 ( 1877 PWs) bands (ev): -3.2278 -3.2278 -2.5973 -2.5973 4.6767 4.6767 5.3015 5.3015 5.5495 5.5495 6.0727 6.0727 6.4522 6.4522 6.6777 6.6777 7.6731 7.6731 9.2198 9.2198 10.0410 10.0410 11.6482 11.6482 13.4497 13.4497 14.5724 14.5724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8895 0.8895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0698-1.4209 ( 1869 PWs) bands (ev): -3.3661 -3.3661 -2.7169 -2.7169 4.6553 4.6553 5.4276 5.4276 5.6892 5.6892 5.9629 5.9629 6.4756 6.4756 6.8526 6.8526 7.8348 7.8348 9.6096 9.6096 10.4648 10.4648 11.1369 11.1369 12.6655 12.6655 15.6345 15.6345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-1.0698-1.1566 ( 1882 PWs) bands (ev): -3.1372 -3.1372 -2.5194 -2.5194 4.6723 4.6723 5.1955 5.1955 5.5269 5.5269 6.0614 6.0614 6.4415 6.4415 6.6022 6.6022 7.6662 7.6662 9.0071 9.0071 9.8452 9.8452 11.9645 11.9645 13.5160 13.5160 14.3286 14.3286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-1.0698-0.8922 ( 1880 PWs) bands (ev): -2.5822 -2.5822 -2.0554 -2.0554 4.2055 4.2055 4.8045 4.8045 5.5652 5.5652 5.9767 5.9767 6.3653 6.3653 6.4680 6.4680 7.7282 7.7282 8.1010 8.1010 9.7133 9.7133 11.9568 11.9568 12.9911 12.9911 13.5595 13.5595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-1.0698-0.6279 ( 1880 PWs) bands (ev): -1.8551 -1.8551 -1.4585 -1.4585 3.6399 3.6399 4.5453 4.5453 5.5550 5.5550 5.8722 5.8722 6.1706 6.1706 6.7111 6.7111 7.3612 7.3612 8.1666 8.1666 9.7684 9.7684 11.0793 11.0793 12.1823 12.1823 13.0014 13.0014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.8762-0.1817 ( 1890 PWs) bands (ev): -1.9474 -1.9474 -0.8060 -0.8060 4.2005 4.2005 4.6176 4.6176 5.3470 5.3470 5.8281 5.8281 6.2930 6.2930 6.7632 6.7632 7.5233 7.5233 7.7471 7.7471 9.3344 9.3344 9.7464 9.7464 11.9643 11.9643 13.3719 13.3719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.8762 0.0826 ( 1889 PWs) bands (ev): -1.9789 -1.9789 -0.7558 -0.7558 4.2713 4.2713 4.7455 4.7455 5.5305 5.5305 5.8381 5.8381 6.3656 6.3656 6.5502 6.5502 7.7524 7.7524 7.9440 7.9440 8.8613 8.8613 9.2355 9.2355 11.9537 11.9537 13.3631 13.3631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7176 0.7176 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8762 0.3470 ( 1886 PWs) bands (ev): -1.8642 -1.8642 -0.9766 -0.9766 3.7975 3.7975 4.3857 4.3857 5.3078 5.3078 5.8585 5.8585 6.1203 6.1203 6.9065 6.9065 7.3078 7.3078 7.5660 7.5660 10.1676 10.1676 10.8293 10.8293 12.0230 12.0230 13.2972 13.2972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.8762 0.6113 ( 1880 PWs) bands (ev): -1.8114 -1.8114 -1.4435 -1.4435 3.1486 3.1486 4.3674 4.3674 5.5925 5.5925 5.8699 5.8699 6.1055 6.1055 6.6811 6.6811 7.1035 7.1035 7.8276 7.8276 10.3016 10.3016 12.0413 12.0413 12.9094 12.9094 13.2155 13.2155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.8762 0.8757 ( 1877 PWs) bands (ev): -2.1338 -2.1338 -1.9206 -1.9206 3.4182 3.4182 4.5953 4.5953 5.6377 5.6377 6.0043 6.0043 6.3900 6.3900 6.4943 6.4943 7.1871 7.1871 8.2063 8.2063 9.6290 9.6290 12.1072 12.1072 13.3613 13.3613 13.9780 13.9780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.8762 1.1401 ( 1879 PWs) bands (ev): -2.5785 -2.5785 -2.2879 -2.2879 4.4450 4.4450 4.9554 4.9554 5.5373 5.5373 5.9631 5.9631 6.3503 6.3503 6.4581 6.4581 8.0925 8.0925 8.3670 8.3670 9.2823 9.2823 11.6640 11.6640 12.9141 12.9141 13.4725 13.4725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0752 0.0752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8762-1.5036 ( 1879 PWs) bands (ev): -2.7901 -2.7901 -2.4731 -2.4731 5.1610 5.1610 5.4473 5.4473 5.5432 5.5432 5.7068 5.7068 6.1531 6.1531 6.6831 6.6831 8.0595 8.0595 9.0355 9.0355 9.5035 9.5035 10.5139 10.5139 11.8403 11.8403 14.4557 14.4557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.8762-1.2392 ( 1876 PWs) bands (ev): -2.6921 -2.6921 -2.3863 -2.3863 4.8487 4.8487 5.1216 5.1216 5.4965 5.4965 5.9076 5.9076 6.2787 6.2787 6.5027 6.5027 8.1630 8.1630 8.6697 8.6697 9.3181 9.3181 11.0450 11.0450 12.6499 12.6499 13.6114 13.6114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8762-0.9748 ( 1881 PWs) bands (ev): -2.3161 -2.3161 -2.0693 -2.0693 3.7488 3.7488 4.7170 4.7170 5.6119 5.6119 6.0045 6.0045 6.3997 6.3997 6.4838 6.4838 7.4553 7.4553 8.3102 8.3102 9.4195 9.4195 12.1885 12.1885 13.0478 13.0478 13.9727 13.9727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.8762-0.7105 ( 1880 PWs) bands (ev): -1.8803 -1.8803 -1.6403 -1.6403 3.1305 3.1305 4.4328 4.4328 5.6482 5.6482 5.8989 5.8989 6.2333 6.2333 6.5944 6.5944 7.0549 7.0549 7.9710 7.9710 10.0651 10.0651 12.0735 12.0735 13.3005 13.3005 13.4888 13.4888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.8762-0.4461 ( 1882 PWs) bands (ev): -1.8185 -1.8185 -1.1293 -1.1293 3.4808 3.4808 4.3395 4.3395 5.4035 5.4035 5.8864 5.8864 6.0356 6.0356 6.8293 6.8293 7.2500 7.2500 7.6128 7.6128 10.4219 10.4219 11.4741 11.4741 12.1912 12.1912 13.1946 13.1946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.6827 0.0000 ( 1881 PWs) bands (ev): -2.6988 -2.6988 -1.2383 -1.2383 4.2460 4.2460 5.1562 5.1562 5.6673 5.6673 5.8443 5.8443 6.3957 6.3957 6.5162 6.5162 7.7672 7.7672 8.3661 8.3661 9.1432 9.1432 9.4364 9.4364 12.4875 12.4875 15.1018 15.1018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6827 0.2644 ( 1885 PWs) bands (ev): -2.5529 -2.5529 -1.2478 -1.2478 4.2735 4.2735 4.7754 4.7754 5.2007 5.2007 5.9960 5.9960 6.3182 6.3182 6.5257 6.5257 7.0285 7.0285 7.6814 7.6814 10.6247 10.6247 10.8801 10.8801 12.6190 12.6190 14.5039 14.5039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.6827 0.5287 ( 1889 PWs) bands (ev): -2.1966 -2.1966 -1.3332 -1.3332 3.4621 3.4621 4.4380 4.4380 5.3640 5.3640 5.9062 5.9062 6.0874 6.0874 6.5532 6.5532 6.7040 6.7040 7.5631 7.5631 11.2640 11.2640 12.7246 12.7246 13.3192 13.3192 13.7495 13.7495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.6827 0.7931 ( 1880 PWs) bands (ev): -1.8999 -1.8999 -1.5683 -1.5683 2.9989 2.9989 4.3687 4.3687 5.6111 5.6111 5.9581 5.9581 6.2021 6.2021 6.5632 6.5632 6.8123 6.8123 7.7927 7.7927 10.4732 10.4732 12.2464 12.2464 13.7451 13.7451 13.9652 13.9652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.6827 1.0574 ( 1879 PWs) bands (ev): -1.9112 -1.9112 -1.8739 -1.8739 3.5853 3.5853 4.6684 4.6684 5.6397 5.6397 5.8768 5.8768 6.2651 6.2651 6.6307 6.6307 7.3563 7.3563 8.3993 8.3993 9.5363 9.5363 11.4776 11.4776 12.6745 12.6745 12.9213 12.9213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.6827 1.3218 ( 1880 PWs) bands (ev): -2.0823 -2.0823 -2.0411 -2.0411 4.8346 4.8346 5.1449 5.1449 5.4992 5.4992 5.8231 5.8231 6.2448 6.2448 6.3921 6.3921 7.9307 7.9307 8.3070 8.3070 9.3921 9.3921 10.4116 10.4116 11.4607 11.4607 13.3099 13.3099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.4891 0.1817 ( 1882 PWs) bands (ev): -3.2159 -3.2159 -1.6640 -1.6640 3.9827 3.9827 5.3087 5.3087 5.4933 5.4933 6.0543 6.0543 6.3662 6.3662 6.5791 6.5791 7.5979 7.5979 8.1768 8.1768 10.6776 10.6776 11.1684 11.1684 12.7531 12.7531 15.9632 15.9632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.4891 0.4461 ( 1875 PWs) bands (ev): -2.8113 -2.8113 -1.5156 -1.5156 4.2537 4.2537 4.4902 4.4902 5.3357 5.3357 5.9644 5.9644 6.3152 6.3152 6.4412 6.4412 6.6502 6.6502 7.5675 7.5675 11.6822 11.6822 12.8490 12.8490 13.8402 13.8402 14.7401 14.7401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.4891 0.7105 ( 1883 PWs) bands (ev): -2.2042 -2.2042 -1.3591 -1.3591 3.4407 3.4407 4.4164 4.4164 5.3953 5.3953 5.9025 5.9025 6.1093 6.1093 6.5211 6.5211 6.7164 6.7164 7.5610 7.5610 11.1809 11.1809 12.8347 12.8347 13.4139 13.4139 13.9821 13.9821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.4891 0.9748 ( 1876 PWs) bands (ev): -1.7063 -1.7063 -1.3100 -1.3100 3.3047 3.3047 4.3742 4.3742 5.5192 5.5192 5.8796 5.8796 6.0552 6.0552 6.8095 6.8095 7.2461 7.2461 7.8981 7.8981 10.1406 10.1406 11.5193 11.5193 12.3087 12.3087 12.9687 12.9687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.4891 1.2392 ( 1890 PWs) bands (ev): -1.5752 -1.5752 -1.3175 -1.3175 4.1755 4.1755 4.7221 4.7221 5.3945 5.3945 5.8750 5.8750 6.2264 6.2264 6.7545 6.7545 7.3314 7.3314 8.0115 8.0115 9.6419 9.6419 10.5310 10.5310 11.3190 11.3190 12.7992 12.7992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.4891 1.5036 ( 1882 PWs) bands (ev): -1.5816 -1.5816 -1.3217 -1.3217 4.8115 4.8115 4.9337 4.9337 5.4441 5.4441 5.8685 5.8685 6.1152 6.1152 6.4750 6.4750 7.2800 7.2800 7.6437 7.6437 9.9198 9.9198 10.3652 10.3652 10.9838 10.9838 13.3120 13.3120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.4891-1.1401 ( 1882 PWs) bands (ev): -1.5879 -1.5879 -1.3146 -1.3146 3.7533 3.7533 4.5663 4.5663 5.4424 5.4424 5.8793 5.8793 6.1521 6.1521 6.8734 6.8734 7.3145 7.3145 8.2045 8.2045 9.6409 9.6409 10.7111 10.7111 11.6783 11.6783 12.7382 12.7382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.4891-0.8757 ( 1882 PWs) bands (ev): -1.8553 -1.8553 -1.3149 -1.3149 3.2343 3.2343 4.3377 4.3377 5.5153 5.5153 5.8867 5.8867 6.0431 6.0431 6.7024 6.7024 7.0925 7.0925 7.6774 7.6774 10.5461 10.5461 12.1097 12.1097 12.7095 12.7095 13.2649 13.2649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.4891-0.6113 ( 1876 PWs) bands (ev): -2.4399 -2.4399 -1.4093 -1.4093 3.7203 3.7203 4.4878 4.4878 5.3080 5.3080 5.9147 5.9147 6.1754 6.1754 6.4233 6.4233 6.6247 6.6247 7.5394 7.5394 11.4765 11.4765 13.0684 13.0684 13.7754 13.7754 14.3883 14.3883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.4891-0.3470 ( 1879 PWs) bands (ev): -2.9973 -2.9973 -1.5800 -1.5800 4.1956 4.1956 4.7938 4.7938 5.4089 5.4089 6.0096 6.0096 6.3616 6.3616 6.5089 6.5089 6.8734 6.8734 7.6782 7.6782 11.5328 11.5328 12.2992 12.2992 13.3685 13.3685 15.1319 15.1319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.4891-0.0826 ( 1880 PWs) bands (ev): -3.2837 -3.2837 -1.6918 -1.6918 3.9085 3.9085 5.4513 5.4513 5.5551 5.5551 6.0385 6.0385 6.3618 6.3618 6.6064 6.6064 8.0619 8.0619 8.6221 8.6221 10.0580 10.0580 10.5523 10.5523 12.6103 12.6103 16.3236 16.3236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.4433 0.5452 ( 1871 PWs) bands (ev): -2.5231 -2.5231 -1.5582 -1.5582 3.8277 3.8277 4.4507 4.4507 5.4847 5.4847 5.9459 5.9459 6.3283 6.3283 6.4445 6.4445 6.7664 6.7664 7.5824 7.5824 10.9615 10.9615 12.9817 12.9817 13.7531 13.7531 14.4162 14.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4433 0.8096 ( 1882 PWs) bands (ev): -1.9473 -1.9473 -1.3710 -1.3710 3.2625 3.2625 4.2760 4.2760 5.5592 5.5592 5.8665 5.8665 6.0935 6.0935 6.5698 6.5698 7.2464 7.2464 7.5634 7.5634 10.3352 10.3352 12.4937 12.4937 12.9990 12.9990 14.0064 14.0064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.4433 1.0740 ( 1881 PWs) bands (ev): -1.7117 -1.7117 -1.2012 -1.2012 3.6109 3.6109 4.3592 4.3592 5.4899 5.4899 5.8572 5.8572 6.1166 6.1166 6.7764 6.7764 7.4244 7.4244 8.0238 8.0238 9.7794 9.7794 10.9722 10.9722 11.8581 11.8581 13.2853 13.2853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.4433 1.3383 ( 1886 PWs) bands (ev): -1.7635 -1.7635 -1.0909 -1.0909 4.5646 4.5646 4.7782 4.7782 5.3741 5.3741 5.8823 5.8823 6.2461 6.2461 6.5077 6.5077 7.4741 7.4741 7.8619 7.8619 9.3935 9.3935 10.1333 10.1333 11.3111 11.3111 13.3468 13.3468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.4433 1.6027 ( 1885 PWs) bands (ev): -1.7567 -1.7567 -1.0973 -1.0973 4.4746 4.4746 4.7122 4.7122 5.3582 5.3582 5.8830 5.8830 6.2622 6.2622 6.5646 6.5646 7.4665 7.4665 7.9111 7.9111 9.4048 9.4048 10.2038 10.2038 11.3275 11.3275 13.2946 13.2946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.4433 1.8671 ( 1882 PWs) bands (ev): -1.7151 -1.7151 -1.2237 -1.2237 3.5155 3.5155 4.3257 4.3257 5.5158 5.5158 5.8511 5.8511 6.0967 6.0967 6.7574 6.7574 7.4311 7.4311 7.9730 7.9730 9.8321 9.8321 11.1679 11.1679 11.9805 11.9805 13.3395 13.3395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.4433-0.7766 ( 1887 PWs) bands (ev): -2.0103 -2.0103 -1.3901 -1.3901 3.2880 3.2880 4.2940 4.2940 5.5475 5.5475 5.8736 5.8736 6.1161 6.1161 6.5486 6.5486 7.1541 7.1541 7.5603 7.5603 10.4218 10.4218 12.6181 12.6181 13.1525 13.1525 14.1284 14.1284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.4433-0.5122 ( 1875 PWs) bands (ev): -2.5956 -2.5956 -1.5865 -1.5865 3.9415 3.9415 4.4624 4.4624 5.4824 5.4824 5.9565 5.9565 6.3549 6.3549 6.4398 6.4398 6.7763 6.7763 7.5951 7.5951 11.0090 11.0090 12.9338 12.9338 13.7485 13.7485 14.3512 14.3512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.4433-0.2478 ( 1876 PWs) bands (ev): -3.0576 -3.0576 -1.7949 -1.7949 4.2714 4.2714 5.0498 5.0498 5.5083 5.5083 6.0204 6.0204 6.3333 6.3333 6.5575 6.5575 7.4094 7.4094 8.1133 8.1133 10.6480 10.6480 11.6923 11.6923 12.6080 12.6080 14.7798 14.7798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.4433 0.0165 ( 1876 PWs) bands (ev): -3.2117 -3.2117 -1.8740 -1.8740 4.1805 4.1805 5.4752 5.4752 5.5956 5.5956 5.9695 5.9695 6.2837 6.2837 6.6653 6.6653 8.1694 8.1694 9.0079 9.0079 9.4668 9.4668 10.8138 10.8138 11.9205 11.9205 15.7091 15.7091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.4433 0.2809 ( 1877 PWs) bands (ev): -3.0147 -3.0147 -1.7736 -1.7736 4.2900 4.2900 4.9352 4.9352 5.5016 5.5016 6.0171 6.0171 6.3420 6.3420 6.5395 6.5395 7.3046 7.3046 7.9878 7.9878 10.7968 10.7968 11.8488 11.8488 12.8034 12.8034 14.6379 14.6379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.2498 0.7270 ( 1878 PWs) bands (ev): -2.2930 -2.2930 -1.4766 -1.4766 3.9270 3.9270 4.5240 4.5240 5.5128 5.5128 5.9109 5.9109 6.2563 6.2563 6.5188 6.5188 7.3276 7.3276 7.7083 7.7083 10.3689 10.3689 11.5003 11.5003 12.5653 12.5653 13.7475 13.7475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.2498 0.9914 ( 1880 PWs) bands (ev): -1.5631 -1.5631 -0.9699 -0.9699 3.7468 3.7468 4.2470 4.2470 5.3964 5.3964 5.7951 5.7951 6.1484 6.1484 6.9088 6.9088 7.4816 7.4816 7.9978 7.9978 9.6004 9.6004 10.6580 10.6580 11.5170 11.5170 13.1696 13.1696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.2498 1.2557 ( 1892 PWs) bands (ev): -1.2442 -1.2442 -0.5128 -0.5128 4.2111 4.2111 4.3816 4.3816 5.2281 5.2281 5.4794 5.4794 6.3561 6.3561 6.9852 6.9852 7.4582 7.4582 7.8194 7.8194 9.2455 9.2455 10.1338 10.1338 11.1621 11.1621 12.3889 12.3889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5485 0.5485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2498 1.5201 ( 1889 PWs) bands (ev): -1.2085 -1.2085 -0.3959 -0.3959 4.3277 4.3277 4.6243 4.6243 5.2141 5.2141 5.5318 5.5318 6.2486 6.2486 6.6806 6.6806 7.4177 7.4177 7.8395 7.8395 9.2720 9.2720 9.9650 9.9650 11.2056 11.2056 12.2045 12.2045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1471 0.1471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2498 1.7844 ( 1881 PWs) bands (ev): -1.3464 -1.3464 -0.7218 -0.7218 3.9677 3.9677 4.2029 4.2029 5.2904 5.2904 5.6402 5.6402 6.2547 6.2547 7.1046 7.1046 7.4671 7.4671 7.9732 7.9732 9.3275 9.3275 10.3539 10.3539 11.2243 11.2243 12.7121 12.7121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2498 2.0488 ( 1879 PWs) bands (ev): -1.8992 -1.8992 -1.2205 -1.2205 3.7344 3.7344 4.3821 4.3821 5.4859 5.4859 5.8711 5.8711 6.1445 6.1445 6.6846 6.6846 7.4454 7.4454 7.8112 7.8112 10.0115 10.0115 11.0425 11.0425 11.9928 11.9928 13.5791 13.5791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.2498-0.5948 ( 1879 PWs) bands (ev): -2.6813 -2.6813 -1.7324 -1.7324 4.2358 4.2358 4.6091 4.6091 5.5173 5.5173 5.9733 5.9733 6.3510 6.3510 6.4714 6.4714 7.2602 7.2602 7.7695 7.7695 10.5726 10.5726 12.0119 12.0119 13.1239 13.1239 13.8550 13.8550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.2498-0.3305 ( 1888 PWs) bands (ev): -3.2965 -3.2965 -2.1613 -2.1613 4.2315 4.2315 5.1763 5.1763 5.6030 5.6030 6.0963 6.0963 6.4324 6.4324 6.5962 6.5962 7.4292 7.4292 8.6517 8.6517 10.5710 10.5710 12.3265 12.3265 13.4863 13.4863 14.6570 14.6570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.2498-0.0661 ( 1874 PWs) bands (ev): -3.5811 -3.5811 -2.3689 -2.3689 4.0453 4.0453 5.4270 5.4270 5.7336 5.7336 6.0978 6.0978 6.4807 6.4807 6.7276 6.7276 8.1925 8.1925 9.8447 9.8447 10.3754 10.3754 11.4593 11.4593 12.3491 12.3491 16.0173 16.0173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.2498 0.1983 ( 1878 PWs) bands (ev): -3.4850 -3.4850 -2.2982 -2.2982 4.1138 4.1138 5.3610 5.3610 5.6705 5.6705 6.1290 6.1290 6.4628 6.4628 6.6792 6.6792 7.7707 7.7707 9.3465 9.3465 10.4792 10.4792 11.7865 11.7865 13.0359 13.0359 15.3253 15.3253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2498 0.4626 ( 1881 PWs) bands (ev): -3.0238 -3.0238 -1.9676 -1.9676 4.3410 4.3410 4.8473 4.8473 5.5490 5.5490 6.0259 6.0259 6.3888 6.3888 6.5307 6.5307 7.2928 7.2928 8.0767 8.0767 10.6210 10.6210 12.4176 12.4176 13.4519 13.4519 14.1663 14.1663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.0562 0.9087 ( 1887 PWs) bands (ev): -1.7489 -1.7489 -1.1057 -1.1057 4.3603 4.3603 4.6506 4.6506 5.3591 5.3591 5.8812 5.8812 6.2557 6.2557 6.6288 6.6288 7.4570 7.4570 7.9617 7.9617 9.4346 9.4346 10.2759 10.2759 11.3568 11.3568 13.2507 13.2507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.0562 1.1731 ( 1887 PWs) bands (ev): -1.0181 -1.0181 -0.3016 -0.3016 4.1910 4.1910 4.4982 4.4982 5.1471 5.1471 5.2773 5.2773 6.3929 6.3929 6.8854 6.8854 7.3862 7.3862 7.8291 7.8291 9.2832 9.2832 10.4185 10.4185 10.9831 10.9831 12.0880 12.0880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0708 0.0708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0562 1.4375 ( 1899 PWs) bands (ev): -0.7772 -0.7772 0.1855 0.1855 4.0427 4.0427 4.5376 4.5376 4.8701 4.8701 5.5212 5.5212 6.1791 6.1791 6.5520 6.5520 7.3719 7.3719 8.4125 8.4125 9.0638 9.0638 10.3202 10.3202 10.7916 10.7916 11.4849 11.4849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0562 1.7018 ( 1890 PWs) bands (ev): -0.9617 -0.9617 -0.2076 -0.2076 4.1596 4.1596 4.5300 4.5300 5.0940 5.0940 5.2460 5.2460 6.4078 6.4078 6.8309 6.8309 7.3791 7.3791 7.9070 7.9070 9.2428 9.2428 10.4434 10.4434 10.9387 10.9387 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 0.5960 0.5960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0562 1.9662 ( 1886 PWs) bands (ev): -1.6368 -1.6368 -1.0063 -1.0063 4.3324 4.3324 4.6004 4.6004 5.3355 5.3355 5.8315 5.8315 6.2639 6.2639 6.6889 6.6889 7.4250 7.4250 7.9151 7.9151 9.4504 9.4504 10.2287 10.2287 11.3110 11.3110 13.1295 13.1295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.0562 2.2305 ( 1884 PWs) bands (ev): -2.5511 -2.5511 -1.7700 -1.7700 4.6759 4.6759 4.9521 4.9521 5.4647 5.4647 5.9243 5.9243 6.2626 6.2626 6.4605 6.4605 7.9083 7.9083 8.1741 8.1741 9.5289 9.5289 10.8484 10.8484 11.7926 11.7926 13.8159 13.8159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.0562-0.4131 ( 1874 PWs) bands (ev): -3.2961 -3.2961 -2.3853 -2.3853 4.4520 4.4520 5.3446 5.3446 5.6173 5.6173 6.0486 6.0486 6.3959 6.3959 6.6905 6.6905 7.7325 7.7325 9.2851 9.2851 10.0954 10.0954 11.4259 11.4259 12.8914 12.8914 14.8577 14.8577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0618 0.0618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0562-0.1487 ( 1868 PWs) bands (ev): -3.7086 -3.7086 -2.7323 -2.7323 4.1596 4.1596 5.3770 5.3770 5.7685 5.7685 6.1893 6.1893 6.6667 6.6667 6.6928 6.6928 8.0665 8.0665 10.0253 10.0253 11.2997 11.2997 11.6819 11.6819 13.7175 13.7175 15.7735 15.7736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0562 0.1157 ( 1865 PWs) bands (ev): -3.7333 -3.7333 -2.7533 -2.7533 4.1403 4.1403 5.3754 5.3754 5.7867 5.7867 6.1895 6.1895 6.6616 6.6616 6.7011 6.7011 8.1160 8.1160 10.1015 10.1015 11.3861 11.3861 11.7108 11.7108 13.7038 13.7038 15.8221 15.8221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0562 0.3800 ( 1876 PWs) bands (ev): -3.3676 -3.3676 -2.4452 -2.4452 4.4061 4.4061 5.3607 5.3607 5.6351 5.6351 6.0788 6.0788 6.4401 6.4401 6.7106 6.7106 7.7363 7.7363 9.4117 9.4117 10.2042 10.2042 11.4969 11.4969 13.0472 13.0472 15.0189 15.0189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0562 0.6444 ( 1876 PWs) bands (ev): -2.6585 -2.6585 -1.8579 -1.8579 4.6882 4.6882 5.0056 5.0056 5.4803 5.4803 5.9238 5.9238 6.2568 6.2568 6.4820 6.4820 7.9038 7.9038 8.2813 8.2813 9.5843 9.5843 10.9247 10.9247 11.8946 11.8946 13.9120 13.9120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750 0.1373 1.0905 ( 1895 PWs) bands (ev): -1.0946 -1.0946 -0.5406 -0.5406 4.5131 4.5131 4.7785 4.7785 5.2443 5.2443 5.5071 5.5071 5.9698 5.9698 6.6642 6.6642 7.2791 7.2791 7.5672 7.5672 9.7012 9.7012 10.5160 10.5160 11.1355 11.1355 12.4951 12.4951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750 0.1373 1.3549 ( 1896 PWs) bands (ev): -0.6459 -0.6459 0.3107 0.3107 3.9921 3.9921 4.5385 4.5385 4.9074 4.9074 5.3920 5.3920 6.0730 6.0730 6.5240 6.5240 7.3452 7.3452 8.2553 8.2553 9.5131 9.5131 10.4706 10.4706 10.6371 10.6371 11.7018 11.7018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750 0.1373 1.6192 ( 1901 PWs) bands (ev): -0.7085 -0.7085 0.1524 0.1524 4.1187 4.1187 4.6123 4.6123 4.9114 4.9114 5.3944 5.3944 5.9881 5.9881 6.6173 6.6173 7.3367 7.3367 8.0766 8.0766 9.5299 9.5299 10.5832 10.5832 10.7936 10.7936 11.8243 11.8243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750 0.1373 1.8836 ( 1889 PWs) bands (ev): -1.2882 -1.2882 -0.7879 -0.7879 4.6213 4.6213 4.8073 4.8073 5.3804 5.3804 5.6389 5.6389 6.0069 6.0069 6.6030 6.6030 7.2481 7.2481 7.5451 7.5451 9.7753 9.7753 10.3314 10.3314 11.1561 11.1561 12.8712 12.8712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750 0.1373 2.1479 ( 1878 PWs) bands (ev): -2.2241 -2.2241 -1.6974 -1.6974 4.9834 4.9834 5.1967 5.1967 5.5333 5.5333 5.7792 5.7792 6.1498 6.1498 6.4035 6.4035 7.7880 7.7880 8.1952 8.1952 9.2713 9.2713 10.4544 10.4544 11.0803 11.0803 13.9274 13.9274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1542 0.1542 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1373 2.4123 ( 1875 PWs) bands (ev): -3.0611 -3.0611 -2.4424 -2.4424 4.8533 4.8533 5.4758 5.4758 5.6389 5.6389 5.8037 5.8037 6.2357 6.2357 6.7656 6.7656 8.0099 8.0099 9.2093 9.2093 9.7440 9.7440 10.7512 10.7512 11.8873 11.8873 14.9690 14.9690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9455 0.9455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1373-0.2313 ( 1864 PWs) bands (ev): -3.5875 -3.5875 -2.9173 -2.9173 4.4931 4.4931 5.3849 5.3849 5.7695 5.7695 6.0949 6.0949 6.6679 6.6679 6.7486 6.7486 7.8395 7.8395 9.9828 9.9828 11.0737 11.0737 11.7841 11.7841 13.5003 13.5003 16.2217 16.2217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.1373 0.0330 ( 1872 PWs) bands (ev): -3.7355 -3.7355 -3.0518 -3.0518 4.3768 4.3768 5.3513 5.3513 5.8830 5.8830 6.2754 6.2754 6.4389 6.4389 6.7936 6.7936 7.9366 7.9366 10.2916 10.2916 11.7316 11.7316 12.4120 12.4120 14.7276 14.7276 15.4117 15.4117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.1373 0.2974 ( 1869 PWs) bands (ev): -3.4899 -3.4899 -2.8288 -2.8288 4.5669 4.5669 5.4057 5.4057 5.7286 5.7286 6.0291 6.0291 6.5831 6.5831 6.8262 6.8262 7.8191 7.8191 9.8161 9.8161 10.7665 10.7665 11.4609 11.4609 13.0538 13.0538 16.0505 16.0505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.1373 0.5618 ( 1875 PWs) bands (ev): -2.8766 -2.8766 -2.2772 -2.2772 4.9474 4.9474 5.4804 5.4804 5.5888 5.5888 5.7459 5.7459 6.1478 6.1478 6.6774 6.6774 8.0836 8.0836 9.0398 9.0398 9.3624 9.3624 10.6650 10.6650 11.5772 11.5772 14.6556 14.6556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750 0.1373 0.8261 ( 1880 PWs) bands (ev): -1.9845 -1.9845 -1.4826 -1.4826 4.8995 4.8995 5.0786 5.0786 5.5220 5.5220 5.8486 5.8486 6.1280 6.1280 6.3890 6.3890 7.5948 7.5948 7.9120 7.9120 9.4693 9.4693 10.3234 10.3234 11.0824 11.0824 13.7350 13.7350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-1.2175-0.1817 ( 1891 PWs) bands (ev): -0.8735 -0.8735 -0.0386 -0.0386 4.1353 4.1353 4.4953 4.4953 4.9640 4.9640 5.3628 5.3628 6.3897 6.3897 6.7199 6.7199 7.3987 7.3987 7.9125 7.9125 9.3966 9.3966 10.2257 10.2257 11.0058 11.0058 11.6236 11.6236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-1.2175 0.0826 ( 1892 PWs) bands (ev): -0.8128 -0.8128 0.1687 0.1687 4.0266 4.0266 4.5154 4.5154 4.8173 4.8173 5.5422 5.5422 6.3607 6.3607 6.5635 6.5635 7.4147 7.4147 8.1834 8.1834 9.2584 9.2584 10.0827 10.0827 10.8839 10.8839 11.3235 11.3235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3194 0.3194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2175 0.3470 ( 1889 PWs) bands (ev): -1.0924 -1.0924 -0.5865 -0.5865 4.3046 4.3046 4.4636 4.4636 5.2424 5.2424 5.4334 5.4334 6.3234 6.3234 6.9181 6.9181 7.3178 7.3178 7.5904 7.5904 9.6131 9.6131 10.4713 10.4713 11.1507 11.1507 12.3862 12.3862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-1.2175 0.6113 ( 1886 PWs) bands (ev): -1.7843 -1.7843 -1.5418 -1.5418 4.4008 4.4008 4.8804 4.8804 5.4417 5.4417 5.8920 5.8920 6.2506 6.2506 6.5745 6.5745 7.4937 7.4937 8.0671 8.0671 9.5929 9.5929 10.4993 10.4993 11.3418 11.3418 12.9406 12.9406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-1.2175 0.8757 ( 1877 PWs) bands (ev): -2.6286 -2.6286 -2.3264 -2.3264 4.9126 4.9126 5.1585 5.1585 5.4983 5.4983 5.8676 5.8676 6.2360 6.2360 6.5001 6.5001 8.1846 8.1846 8.7020 8.7020 9.2599 9.2599 10.7950 10.7950 12.3119 12.3119 13.6366 13.6366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2970 0.2970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2175 1.1401 ( 1873 PWs) bands (ev): -3.2357 -3.2357 -2.8957 -2.8957 4.8929 4.8929 5.3684 5.3684 5.4979 5.4979 6.0808 6.0808 6.5269 6.5269 6.7959 6.7959 7.6009 7.6009 9.2818 9.2818 10.5835 10.5835 11.4189 11.4189 13.6005 13.6005 14.9354 14.9354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0775 0.0775 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2175-1.5036 ( 1868 PWs) bands (ev): -3.4951 -3.4951 -3.1438 -3.1438 4.7355 4.7355 5.3726 5.3726 5.7534 5.7534 6.1042 6.1042 6.6971 6.6971 6.7193 6.7193 7.6129 7.6129 9.9503 9.9503 11.2664 11.2664 12.0255 12.0255 14.0286 14.0286 15.9345 15.9345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-1.2175-1.2392 ( 1871 PWs) bands (ev): -3.3764 -3.3764 -3.0299 -3.0299 4.8135 4.8135 5.3813 5.3813 5.5787 5.5787 6.1361 6.1361 6.6338 6.6338 6.8110 6.8110 7.5282 7.5282 9.5302 9.5302 11.1796 11.1796 11.5145 11.5145 13.9534 13.9534 15.4305 15.4305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-1.2175-0.9748 ( 1876 PWs) bands (ev): -2.8930 -2.8930 -2.5720 -2.5720 4.9896 4.9896 5.2480 5.2480 5.4810 5.4810 5.9162 5.9162 6.3055 6.3055 6.6108 6.6108 7.9938 7.9938 8.9430 8.9430 9.6257 9.6257 11.0325 11.0325 12.7949 12.7949 14.0717 14.0717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-1.2175-0.7105 ( 1882 PWs) bands (ev): -2.1131 -2.1131 -1.8544 -1.8544 4.5733 4.5733 5.0145 5.0145 5.5006 5.5006 5.8700 5.8700 6.2679 6.2679 6.4427 6.4427 7.8429 7.8429 8.2958 8.2958 9.3776 9.3776 10.5461 10.5461 11.6317 11.6317 13.1188 13.1188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2175-0.4461 ( 1888 PWs) bands (ev): -1.3035 -1.3035 -0.9587 -0.9587 4.2882 4.2882 4.6069 4.6069 5.2999 5.2999 5.7114 5.7114 6.2699 6.2699 6.8462 6.8462 7.2393 7.2393 7.7050 7.7050 9.6967 9.6967 10.5308 10.5308 11.1389 11.1389 12.7203 12.7203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-1.0240 0.0000 ( 1890 PWs) bands (ev): -1.3118 -1.3118 -0.1990 -0.1990 4.1339 4.1339 4.4668 4.4668 5.1821 5.1821 5.8046 5.8046 6.3736 6.3736 6.6921 6.6921 7.6973 7.6973 8.1910 8.1910 8.8019 8.8019 9.0261 9.0261 11.3798 11.3798 11.9493 11.9493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-1.0240 0.2644 ( 1879 PWs) bands (ev): -1.3411 -1.3411 -0.5254 -0.5254 3.9963 3.9963 4.3095 4.3095 5.2899 5.2899 5.5200 5.5200 6.3160 6.3160 7.2504 7.2504 7.4877 7.4877 7.7286 7.7286 9.2468 9.2468 9.9468 9.9468 11.4977 11.4977 12.4045 12.4045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5239 0.5239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0240 0.5287 ( 1884 PWs) bands (ev): -1.5607 -1.5607 -1.2853 -1.2853 3.5731 3.5731 4.4964 4.4964 5.4471 5.4471 5.8774 5.8774 6.1093 6.1093 6.9359 6.9359 7.2730 7.2730 8.1586 8.1586 9.7511 9.7511 10.8735 10.8735 11.8275 11.8275 12.6810 12.6810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-1.0240 0.7931 ( 1881 PWs) bands (ev): -2.1038 -2.1038 -2.0726 -2.0726 3.8728 3.8728 4.7921 4.7921 5.6187 5.6187 5.9174 5.9174 6.3130 6.3130 6.5277 6.5277 7.6046 7.6046 8.5253 8.5253 9.2666 9.2666 11.5283 11.5283 12.6719 12.6719 13.0984 13.0984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2050 0.2050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0240 1.0574 ( 1876 PWs) bands (ev): -2.7369 -2.7369 -2.6335 -2.6335 4.7128 4.7128 5.0498 5.0498 5.4667 5.4667 5.9960 5.9960 6.4261 6.4261 6.5056 6.5056 8.1027 8.1027 8.5585 8.5585 9.2951 9.2951 12.1801 12.1801 13.0848 13.0848 14.1534 14.1534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0307 0.0307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0240 1.3218 ( 1877 PWs) bands (ev): -3.0751 -3.0751 -2.9715 -2.9715 5.0789 5.0789 5.3789 5.3789 5.4456 5.4456 5.9870 5.9870 6.4650 6.4650 6.8330 6.8330 7.6537 7.6537 9.2379 9.2379 10.5096 10.5096 11.0822 11.0822 13.2075 13.2075 14.8964 14.8964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6792 0.6792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8304 0.1817 ( 1890 PWs) bands (ev): -1.9474 -1.9474 -0.8060 -0.8060 4.2005 4.2005 4.6176 4.6176 5.3470 5.3470 5.8281 5.8281 6.2930 6.2930 6.7632 6.7632 7.5233 7.5233 7.7471 7.7471 9.3344 9.3344 9.7464 9.7464 11.9643 11.9643 13.3719 13.3719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.8304 0.4461 ( 1882 PWs) bands (ev): -1.8185 -1.8185 -1.1293 -1.1293 3.4808 3.4808 4.3395 4.3395 5.4035 5.4035 5.8864 5.8864 6.0356 6.0356 6.8293 6.8293 7.2500 7.2500 7.6128 7.6128 10.4219 10.4219 11.4741 11.4741 12.1912 12.1912 13.1946 13.1946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.8304 0.7105 ( 1880 PWs) bands (ev): -1.8803 -1.8803 -1.6403 -1.6403 3.1305 3.1305 4.4328 4.4328 5.6482 5.6482 5.8989 5.8989 6.2333 6.2333 6.5944 6.5944 7.0549 7.0549 7.9710 7.9710 10.0651 10.0651 12.0735 12.0735 13.3005 13.3005 13.4888 13.4888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.8304 0.9748 ( 1881 PWs) bands (ev): -2.3161 -2.3161 -2.0693 -2.0693 3.7488 3.7488 4.7170 4.7170 5.6119 5.6119 6.0045 6.0045 6.3997 6.3997 6.4838 6.4838 7.4553 7.4553 8.3102 8.3102 9.4195 9.4195 12.1885 12.1885 13.0478 13.0478 13.9727 13.9727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.8304 1.2392 ( 1876 PWs) bands (ev): -2.6921 -2.6921 -2.3863 -2.3863 4.8487 4.8487 5.1216 5.1216 5.4965 5.4965 5.9076 5.9076 6.2787 6.2787 6.5027 6.5027 8.1630 8.1630 8.6697 8.6697 9.3181 9.3181 11.0450 11.0450 12.6499 12.6499 13.6114 13.6114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8304 1.5036 ( 1879 PWs) bands (ev): -2.7901 -2.7901 -2.4731 -2.4731 5.1610 5.1610 5.4473 5.4473 5.5432 5.5432 5.7068 5.7068 6.1531 6.1531 6.6831 6.6831 8.0595 8.0595 9.0355 9.0355 9.5035 9.5035 10.5139 10.5139 11.8403 11.8403 14.4557 14.4557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.8304-1.1401 ( 1879 PWs) bands (ev): -2.5785 -2.5785 -2.2879 -2.2879 4.4450 4.4450 4.9554 4.9554 5.5373 5.5373 5.9631 5.9631 6.3503 6.3503 6.4581 6.4581 8.0925 8.0925 8.3670 8.3670 9.2823 9.2823 11.6640 11.6640 12.9141 12.9141 13.4725 13.4725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0752 0.0752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8304-0.8757 ( 1877 PWs) bands (ev): -2.1338 -2.1338 -1.9206 -1.9206 3.4182 3.4182 4.5953 4.5953 5.6377 5.6377 6.0043 6.0043 6.3900 6.3900 6.4943 6.4943 7.1871 7.1871 8.2063 8.2063 9.6290 9.6290 12.1072 12.1072 13.3613 13.3613 13.9780 13.9780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.8304-0.6113 ( 1880 PWs) bands (ev): -1.8114 -1.8114 -1.4435 -1.4435 3.1486 3.1486 4.3674 4.3674 5.5925 5.5925 5.8699 5.8699 6.1055 6.1055 6.6811 6.6811 7.1035 7.1035 7.8276 7.8276 10.3016 10.3016 12.0413 12.0413 12.9094 12.9094 13.2155 13.2155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.8304-0.3470 ( 1886 PWs) bands (ev): -1.8642 -1.8642 -0.9766 -0.9766 3.7975 3.7975 4.3857 4.3857 5.3078 5.3078 5.8585 5.8585 6.1203 6.1203 6.9065 6.9065 7.3078 7.3078 7.5660 7.5660 10.1676 10.1676 10.8293 10.8293 12.0230 12.0230 13.2972 13.2972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.8304-0.0826 ( 1889 PWs) bands (ev): -1.9789 -1.9789 -0.7558 -0.7558 4.2713 4.2713 4.7455 4.7455 5.5305 5.5305 5.8381 5.8381 6.3656 6.3656 6.5502 6.5502 7.7524 7.7524 7.9440 7.9440 8.8613 8.8613 9.2355 9.2355 11.9537 11.9537 13.3631 13.3631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7176 0.7176 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6369 0.3635 ( 1886 PWs) bands (ev): -2.3979 -2.3979 -1.3222 -1.3222 4.0525 4.0525 4.4935 4.4935 5.3341 5.3341 5.9399 5.9399 6.2236 6.2236 6.5211 6.5211 7.0104 7.0104 7.5867 7.5867 10.9165 10.9165 11.6338 11.6338 12.6275 12.6275 14.2297 14.2297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.6369 0.6279 ( 1882 PWs) bands (ev): -2.0399 -2.0399 -1.4271 -1.4271 3.1775 3.1775 4.3144 4.3144 5.5187 5.5187 5.8958 5.8958 6.1472 6.1472 6.5399 6.5399 6.8430 6.8430 7.5896 7.5896 10.6669 10.6669 12.9518 12.9518 13.5790 13.5790 14.2957 14.2957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.6369 0.8922 ( 1877 PWs) bands (ev): -1.9458 -1.9458 -1.6000 -1.6000 3.1471 3.1471 4.3934 4.3934 5.6342 5.6342 5.9059 5.9059 6.2304 6.2304 6.5521 6.5521 7.0981 7.0981 7.8652 7.8652 10.0484 10.0484 12.3562 12.3562 13.4130 13.4130 13.7202 13.7202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.6369 1.1566 ( 1879 PWs) bands (ev): -2.1921 -2.1921 -1.7203 -1.7203 4.0770 4.0770 4.7661 4.7661 5.5544 5.5544 5.9042 5.9042 6.2603 6.2603 6.5452 6.5452 7.6135 7.6135 8.1830 8.1830 9.6670 9.6670 11.0168 11.0168 12.2920 12.2920 13.0495 13.0495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.6369 1.4209 ( 1876 PWs) bands (ev): -2.3391 -2.3391 -1.8002 -1.8002 5.0031 5.0031 5.2427 5.2427 5.5142 5.5142 5.7699 5.7699 6.1498 6.1498 6.4359 6.4359 7.8813 7.8813 8.3598 8.3598 9.1861 9.1861 10.5154 10.5154 11.1253 11.1253 13.9845 13.9845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9897 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6369 1.6853 ( 1880 PWs) bands (ev): -2.2481 -2.2481 -1.7493 -1.7493 4.3916 4.3916 4.8776 4.8776 5.5076 5.5076 5.9084 5.9084 6.2660 6.2660 6.4848 6.4848 7.7863 7.7863 8.2090 8.2090 9.5134 9.5134 10.7624 10.7624 11.9242 11.9242 13.1990 13.1990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.6369-0.9583 ( 1877 PWs) bands (ev): -1.9962 -1.9962 -1.6296 -1.6296 3.3037 3.3037 4.4674 4.4674 5.6461 5.6461 5.8856 5.8856 6.2535 6.2535 6.5674 6.5674 7.1860 7.1860 7.9756 7.9756 9.9371 9.9371 12.0967 12.0967 13.1286 13.1286 13.4478 13.4478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.6369-0.6939 ( 1882 PWs) bands (ev): -1.9729 -1.9729 -1.4735 -1.4735 3.0719 3.0719 4.2994 4.2994 5.5521 5.5521 5.9053 5.9053 6.1701 6.1701 6.5526 6.5526 6.8628 6.8628 7.6291 7.6291 10.5004 10.5004 12.8811 12.8811 13.7047 13.7047 14.3441 14.3441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.6369-0.4296 ( 1890 PWs) bands (ev): -2.3087 -2.3087 -1.3351 -1.3351 3.7944 3.7944 4.4412 4.4412 5.3792 5.3792 5.9119 5.9119 6.1676 6.1676 6.5247 6.5247 6.9371 6.9371 7.5572 7.5572 10.9982 10.9982 12.1022 12.1022 12.9124 12.9124 14.1321 14.1321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.6369-0.1652 ( 1880 PWs) bands (ev): -2.6000 -2.6000 -1.3147 -1.3147 4.3745 4.3745 4.9979 4.9979 5.3421 5.3421 5.9877 5.9877 6.3555 6.3555 6.4716 6.4716 7.5145 7.5145 7.8973 7.8973 9.7261 9.7261 10.4024 10.4024 12.2356 12.2356 14.7279 14.7279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3750-0.6369 0.0991 ( 1880 PWs) bands (ev): -2.6365 -2.6365 -1.3162 -1.3162 4.3708 4.3708 5.1275 5.1275 5.4594 5.4594 5.9370 5.9370 6.3471 6.3471 6.4874 6.4874 7.7403 7.7403 8.0850 8.0850 9.2903 9.2903 10.0477 10.0477 12.2057 12.2057 14.8827 14.8827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0431 0.0431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5911-0.7270 ( 1884 PWs) bands (ev): -1.9476 -1.9476 -1.4988 -1.4988 3.0649 3.0649 4.2495 4.2495 5.5614 5.5614 5.8838 5.8838 6.1853 6.1853 6.5532 6.5532 7.0881 7.0881 7.5717 7.5717 10.1805 10.1805 13.1437 13.1437 13.7171 13.7171 14.7614 14.7614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.5911-0.4626 ( 1883 PWs) bands (ev): -2.1699 -2.1699 -1.4696 -1.4696 3.5466 3.5466 4.4119 4.4119 5.5685 5.5685 5.8840 5.8840 6.2145 6.2145 6.5191 6.5191 7.2012 7.2012 7.6500 7.6500 10.3616 10.3616 12.1840 12.1840 13.0399 13.0399 13.8709 13.8709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.5911-0.1983 ( 1885 PWs) bands (ev): -2.4582 -2.4582 -1.5056 -1.5056 4.5385 4.5385 4.8104 4.8104 5.4095 5.4095 5.9624 5.9624 6.2915 6.2915 6.4581 6.4581 7.7545 7.7545 7.8819 7.8819 9.6778 9.6778 10.7816 10.7816 11.8227 11.8227 14.0107 14.0107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.5911 0.0661 ( 1888 PWs) bands (ev): -2.5267 -2.5267 -1.5234 -1.5234 4.6606 4.6606 5.1755 5.1755 5.4922 5.4922 5.8571 5.8571 6.2449 6.2449 6.4692 6.4692 7.9899 7.9899 8.2500 8.2500 8.9604 8.9604 10.3543 10.3543 11.5921 11.5921 14.4429 14.4429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5911 0.3305 ( 1881 PWs) bands (ev): -2.3314 -2.3314 -1.4814 -1.4814 4.0661 4.0661 4.5635 4.5635 5.4875 5.4875 5.9264 5.9264 6.2684 6.2684 6.5129 6.5129 7.3950 7.3950 7.7301 7.7301 10.3130 10.3130 11.3025 11.3025 12.3957 12.3957 13.7565 13.7565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.5911 0.5948 ( 1879 PWs) bands (ev): -2.0171 -2.0171 -1.4830 -1.4830 3.1906 3.1906 4.2947 4.2947 5.5743 5.5743 5.8865 5.8865 6.1800 6.1800 6.5320 6.5320 7.1239 7.1239 7.5922 7.5922 10.2385 10.2385 12.9121 12.9121 13.5138 13.5138 14.3400 14.3400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.7847-0.5452 ( 1882 PWs) bands (ev): -1.7986 -1.7986 -1.3132 -1.3132 3.2780 3.2780 4.2565 4.2565 5.5754 5.5754 5.8468 5.8468 6.0594 6.0594 6.6465 6.6465 7.4368 7.4368 7.6648 7.6648 10.0899 10.0899 12.0007 12.0007 12.5295 12.5295 13.6662 13.6662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.7847-0.2809 ( 1883 PWs) bands (ev): -1.8385 -1.8385 -0.9869 -0.9869 4.0348 4.0348 4.3958 4.3958 5.3541 5.3541 5.8586 5.8586 6.1957 6.1957 6.7810 6.7810 7.4967 7.4967 7.7602 7.7602 9.7382 9.7382 10.4445 10.4445 11.6956 11.6956 13.4459 13.4459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.7847-0.0165 ( 1892 PWs) bands (ev): -1.9144 -1.9144 -0.8698 -0.8698 4.4504 4.4504 4.8236 4.8236 5.5611 5.5611 5.8593 5.8593 6.2419 6.2419 6.4485 6.4485 7.7278 7.7278 7.9431 7.9431 8.8998 8.8998 9.4880 9.4880 11.6684 11.6684 13.4262 13.4262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7847 0.2478 ( 1882 PWs) bands (ev): -1.8528 -1.8528 -0.9599 -0.9599 4.1438 4.1438 4.4464 4.4464 5.3389 5.3389 5.8595 5.8595 6.2261 6.2261 6.7557 6.7557 7.5147 7.5147 7.7872 7.7872 9.5946 9.5946 10.2811 10.2811 11.6706 11.6706 13.4333 13.4333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.7847 0.5122 ( 1883 PWs) bands (ev): -1.7869 -1.7869 -1.2665 -1.2665 3.3350 3.3350 4.2524 4.2524 5.5536 5.5536 5.8469 5.8469 6.0537 6.0537 6.6719 6.6719 7.4759 7.4759 7.6500 7.6500 10.0949 10.0949 11.8281 11.8281 12.3737 12.3737 13.6381 13.6381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7847 0.7766 ( 1877 PWs) bands (ev): -2.1110 -2.1110 -1.5943 -1.5943 3.3064 3.3064 4.4120 4.4120 5.6126 5.6126 5.9184 5.9184 6.2645 6.2645 6.5134 6.5134 7.1151 7.1151 7.7561 7.7561 10.1187 10.1187 12.5800 12.5800 13.4719 13.4719 13.9306 13.9306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.7847-1.8671 ( 1881 PWs) bands (ev): -2.6438 -2.6438 -1.8992 -1.8992 4.1104 4.1104 4.6746 4.6746 5.5613 5.5613 5.9887 5.9887 6.3848 6.3848 6.4768 6.4768 7.3808 7.3808 7.8760 7.8760 10.1875 10.1875 12.3577 12.3577 13.2351 13.2351 13.7915 13.7915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.7847-1.6027 ( 1877 PWs) bands (ev): -2.9852 -2.9852 -2.1230 -2.1230 4.6411 4.6411 5.2829 5.2829 5.5438 5.5438 5.9282 5.9282 6.2527 6.2527 6.6043 6.6043 7.8766 7.8766 8.8500 8.8500 9.6539 9.6539 11.0401 11.0401 12.0738 12.0738 14.4374 14.4374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.7847-1.3383 ( 1875 PWs) bands (ev): -3.0064 -3.0064 -2.1376 -2.1376 4.6505 4.6505 5.3618 5.3618 5.5547 5.5547 5.9063 5.9063 6.2345 6.2345 6.6362 6.6362 7.9405 7.9405 8.9852 8.9852 9.5299 9.5299 10.9753 10.9753 11.8851 11.8851 14.6112 14.6112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.7847-1.0740 ( 1880 PWs) bands (ev): -2.7012 -2.7012 -1.9352 -1.9352 4.2329 4.2329 4.7131 4.7131 5.5521 5.5521 5.9886 5.9886 6.3738 6.3738 6.4795 6.4795 7.4673 7.4673 7.9289 7.9289 10.1706 10.1706 12.1888 12.1888 13.2245 13.2245 13.7059 13.7059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.7847-0.8096 ( 1879 PWs) bands (ev): -2.1783 -2.1783 -1.6314 -1.6314 3.3705 3.3705 4.4442 4.4442 5.6091 5.6091 5.9376 5.9376 6.2972 6.2972 6.5020 6.5020 7.0905 7.0905 7.7640 7.7640 10.1346 10.1346 12.5989 12.5989 13.5129 13.5129 13.9801 13.9801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.9782-0.3635 ( 1875 PWs) bands (ev): -1.3885 -1.3885 -0.7818 -0.7818 3.8412 3.8412 4.2751 4.2751 5.3069 5.3069 5.6809 5.6809 6.2210 6.2210 7.1187 7.1187 7.4421 7.4421 7.9185 7.9185 9.4404 9.4404 10.4053 10.4053 11.3970 11.3970 12.7411 12.7411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.9782-0.0991 ( 1885 PWs) bands (ev): -1.2878 -1.2878 -0.2940 -0.2940 4.1787 4.1787 4.4752 4.4752 5.2288 5.2288 5.5816 5.5816 6.3911 6.3911 6.7872 6.7872 7.5743 7.5743 8.0135 8.0135 8.9494 8.9494 9.4823 9.4823 11.3375 11.3375 12.0698 12.0698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9782 0.1652 ( 1885 PWs) bands (ev): -1.2963 -1.2963 -0.3712 -0.3712 4.1476 4.1476 4.4008 4.4008 5.2720 5.2720 5.4736 5.4736 6.3882 6.3882 6.9731 6.9731 7.5642 7.5642 7.8871 7.8871 9.0419 9.0419 9.6770 9.6770 11.3512 11.3512 12.1897 12.1897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9782 0.4296 ( 1886 PWs) bands (ev): -1.4593 -1.4593 -0.9541 -0.9541 3.7193 3.7193 4.3200 4.3200 5.3604 5.3604 5.7735 5.7735 6.1620 6.1620 7.0112 7.0112 7.4104 7.4104 8.0201 8.0201 9.5665 9.5665 10.6138 10.6138 11.4798 11.4798 12.8933 12.8933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.9782 0.6939 ( 1875 PWs) bands (ev): -2.0349 -2.0349 -1.6133 -1.6133 3.7209 3.7209 4.6230 4.6230 5.5941 5.5941 5.8763 5.8763 6.2304 6.2304 6.6220 6.6220 7.4016 7.4016 8.1572 8.1572 9.7738 9.7738 11.2668 11.2668 12.4860 12.4860 13.0072 13.0072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9782 0.9583 ( 1880 PWs) bands (ev): -2.7463 -2.7463 -2.1901 -2.1901 4.3966 4.3966 4.8623 4.8623 5.5427 5.5427 5.9935 5.9935 6.3859 6.3859 6.4829 6.4829 7.7686 7.7686 8.2276 8.2276 9.6974 9.6974 12.1623 12.1623 13.0708 13.0708 13.8320 13.8320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.9782-1.6853 ( 1877 PWs) bands (ev): -3.2278 -3.2278 -2.5973 -2.5973 4.6767 4.6767 5.3015 5.3015 5.5495 5.5495 6.0727 6.0727 6.4522 6.4522 6.6777 6.6777 7.6731 7.6731 9.2198 9.2198 10.0410 10.0410 11.6482 11.6482 13.4497 13.4497 14.5724 14.5724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8895 0.8895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9782-1.4209 ( 1869 PWs) bands (ev): -3.3661 -3.3661 -2.7169 -2.7169 4.6553 4.6553 5.4276 5.4276 5.6892 5.6892 5.9629 5.9629 6.4756 6.4756 6.8526 6.8526 7.8348 7.8348 9.6096 9.6096 10.4648 10.4648 11.1369 11.1369 12.6655 12.6655 15.6345 15.6346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.9782-1.1566 ( 1882 PWs) bands (ev): -3.1372 -3.1372 -2.5194 -2.5194 4.6723 4.6723 5.1955 5.1955 5.5269 5.5269 6.0614 6.0614 6.4415 6.4415 6.6022 6.6022 7.6662 7.6662 9.0071 9.0071 9.8452 9.8452 11.9645 11.9645 13.5160 13.5160 14.3286 14.3286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.9782-0.8922 ( 1880 PWs) bands (ev): -2.5822 -2.5822 -2.0554 -2.0554 4.2055 4.2055 4.8045 4.8045 5.5652 5.5652 5.9767 5.9767 6.3653 6.3653 6.4680 6.4680 7.7282 7.7282 8.1010 8.1010 9.7133 9.7133 11.9568 11.9568 12.9911 12.9911 13.5595 13.5595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.9782-0.6279 ( 1880 PWs) bands (ev): -1.8551 -1.8551 -1.4585 -1.4585 3.6399 3.6399 4.5453 4.5453 5.5550 5.5550 5.8722 5.8722 6.1706 6.1706 6.7111 6.7111 7.3612 7.3612 8.1666 8.1666 9.7684 9.7684 11.0793 11.0793 12.1823 12.1823 13.0014 13.0014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 1.1718-0.1817 ( 1891 PWs) bands (ev): -0.8735 -0.8735 -0.0386 -0.0386 4.1353 4.1353 4.4953 4.4953 4.9640 4.9640 5.3628 5.3628 6.3897 6.3897 6.7199 6.7199 7.3987 7.3987 7.9125 7.9125 9.3966 9.3966 10.2257 10.2257 11.0058 11.0058 11.6236 11.6236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 1.1718 0.0826 ( 1892 PWs) bands (ev): -0.8128 -0.8128 0.1687 0.1687 4.0266 4.0266 4.5154 4.5154 4.8173 4.8173 5.5422 5.5422 6.3607 6.3607 6.5635 6.5635 7.4147 7.4147 8.1834 8.1834 9.2584 9.2584 10.0827 10.0827 10.8839 10.8839 11.3235 11.3235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3194 0.3194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1718 0.3470 ( 1889 PWs) bands (ev): -1.0924 -1.0924 -0.5865 -0.5865 4.3046 4.3046 4.4636 4.4636 5.2424 5.2424 5.4334 5.4334 6.3234 6.3234 6.9181 6.9181 7.3178 7.3178 7.5904 7.5904 9.6131 9.6131 10.4713 10.4713 11.1507 11.1507 12.3862 12.3862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 1.1718 0.6113 ( 1886 PWs) bands (ev): -1.7843 -1.7843 -1.5418 -1.5418 4.4008 4.4008 4.8804 4.8804 5.4417 5.4417 5.8920 5.8920 6.2506 6.2506 6.5745 6.5745 7.4937 7.4937 8.0671 8.0671 9.5929 9.5929 10.4993 10.4993 11.3418 11.3418 12.9406 12.9406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 1.1718 0.8757 ( 1877 PWs) bands (ev): -2.6286 -2.6286 -2.3264 -2.3264 4.9126 4.9126 5.1585 5.1585 5.4983 5.4983 5.8676 5.8676 6.2360 6.2360 6.5001 6.5001 8.1846 8.1846 8.7020 8.7020 9.2599 9.2599 10.7950 10.7950 12.3119 12.3119 13.6366 13.6366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2970 0.2970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1718 1.1401 ( 1873 PWs) bands (ev): -3.2357 -3.2357 -2.8957 -2.8957 4.8929 4.8929 5.3684 5.3684 5.4979 5.4979 6.0808 6.0808 6.5269 6.5269 6.7959 6.7959 7.6009 7.6009 9.2818 9.2818 10.5835 10.5835 11.4189 11.4189 13.6005 13.6005 14.9354 14.9354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0775 0.0775 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1718-1.5036 ( 1868 PWs) bands (ev): -3.4951 -3.4951 -3.1438 -3.1438 4.7355 4.7355 5.3726 5.3726 5.7534 5.7534 6.1042 6.1042 6.6971 6.6971 6.7193 6.7193 7.6129 7.6129 9.9503 9.9503 11.2664 11.2664 12.0255 12.0255 14.0286 14.0286 15.9345 15.9345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.1718-1.2392 ( 1871 PWs) bands (ev): -3.3764 -3.3764 -3.0299 -3.0299 4.8135 4.8135 5.3813 5.3813 5.5787 5.5787 6.1361 6.1361 6.6338 6.6338 6.8110 6.8110 7.5282 7.5282 9.5302 9.5302 11.1796 11.1796 11.5145 11.5145 13.9534 13.9534 15.4305 15.4305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.1718-0.9748 ( 1876 PWs) bands (ev): -2.8930 -2.8930 -2.5720 -2.5720 4.9896 4.9896 5.2480 5.2480 5.4810 5.4810 5.9162 5.9162 6.3055 6.3055 6.6108 6.6108 7.9938 7.9938 8.9430 8.9430 9.6257 9.6257 11.0325 11.0325 12.7949 12.7949 14.0717 14.0717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 1.1718-0.7105 ( 1882 PWs) bands (ev): -2.1131 -2.1131 -1.8544 -1.8544 4.5733 4.5733 5.0145 5.0145 5.5006 5.5006 5.8700 5.8700 6.2679 6.2679 6.4427 6.4427 7.8429 7.8429 8.2958 8.2958 9.3776 9.3776 10.5461 10.5461 11.6317 11.6317 13.1188 13.1188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1718-0.4461 ( 1888 PWs) bands (ev): -1.3035 -1.3035 -0.9587 -0.9587 4.2882 4.2882 4.6069 4.6069 5.2999 5.2999 5.7114 5.7114 6.2699 6.2699 6.8462 6.8462 7.2393 7.2393 7.7050 7.7050 9.6967 9.6967 10.5308 10.5308 11.1389 11.1389 12.7203 12.7203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.1831-1.4540 ( 1884 PWs) bands (ev): -0.6111 -0.6111 0.4088 0.4088 3.8966 3.8966 4.6113 4.6113 4.7658 4.7658 5.3859 5.3859 6.2783 6.2783 6.4105 6.4105 7.3498 7.3498 8.2177 8.2177 9.6697 9.6697 10.4283 10.4284 10.5236 10.5236 11.5380 11.5380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.1831-1.1896 ( 1898 PWs) bands (ev): -0.8317 -0.8317 -0.2189 -0.2189 4.3965 4.3965 4.7806 4.7806 4.9717 4.9717 5.4152 5.4152 5.8725 5.8725 6.7015 6.7015 7.3025 7.3025 7.6334 7.6334 9.7779 9.7779 10.7790 10.7790 11.1087 11.1087 12.1178 12.1178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.1831-0.9253 ( 1882 PWs) bands (ev): -1.4594 -1.4594 -1.3343 -1.3343 4.8674 4.8674 4.9228 4.9228 5.4683 5.4683 5.8524 5.8524 6.0406 6.0406 6.4950 6.4950 7.1908 7.1908 7.5731 7.5731 10.0764 10.0764 10.4100 10.4100 10.9149 10.9149 13.3780 13.3780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.1831-0.6609 ( 1882 PWs) bands (ev): -2.3375 -2.3375 -2.2651 -2.2651 5.2668 5.2668 5.3922 5.3922 5.5167 5.5167 5.6705 5.6705 6.0450 6.0450 6.5128 6.5128 7.9713 7.9713 8.6827 8.6827 9.3367 9.3367 10.3090 10.3090 11.3280 11.3280 14.0289 14.0289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1831-0.3965 ( 1872 PWs) bands (ev): -3.0525 -3.0525 -2.9497 -2.9497 5.1228 5.1228 5.4296 5.4296 5.5276 5.5276 5.8534 5.8534 6.4108 6.4108 6.9191 6.9191 7.6871 7.6871 9.4080 9.4080 10.2651 10.2651 10.9785 10.9785 12.6227 12.6227 15.2718 15.2718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1831-0.1322 ( 1878 PWs) bands (ev): -3.4210 -3.4210 -3.3284 -3.3284 4.8150 4.8150 5.3619 5.3619 5.8171 5.8171 6.1125 6.1125 6.5725 6.5725 6.7565 6.7565 7.5625 7.5625 10.0487 10.0487 11.4103 11.4103 12.3128 12.3128 14.4188 14.4188 15.7259 15.7259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 9.2481 ev ! total energy = -90.08227863 Ry Harris-Foulkes estimate = -90.08227856 Ry estimated scf accuracy < 7.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -18.49097075 Ry hartree contribution = 23.77123098 Ry xc contribution = -27.19393892 Ry ewald contribution = -68.16847728 Ry smearing contrib. (-TS) = -0.00012266 Ry convergence has been achieved in 10 iterations Writing output data file Bi2Pd.save init_run : 16.08s CPU 16.82s WALL ( 1 calls) electrons : 349.87s CPU 353.86s WALL ( 1 calls) Called by init_run: wfcinit : 15.58s CPU 15.87s WALL ( 1 calls) potinit : 0.11s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 288.19s CPU 291.29s WALL ( 11 calls) sum_band : 60.65s CPU 61.28s WALL ( 11 calls) v_of_rho : 0.25s CPU 0.28s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.23s CPU 0.25s WALL ( 11 calls) newd : 0.59s CPU 0.61s WALL ( 11 calls) mix_rho : 0.14s CPU 0.19s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.38s WALL ( 7797 calls) cegterg : 284.17s CPU 286.59s WALL ( 3729 calls) Called by sum_band: sum_band:bec : 0.69s CPU 0.96s WALL ( 3729 calls) addusdens : 0.30s CPU 0.30s WALL ( 11 calls) Called by *egterg: h_psi : 267.72s CPU 273.31s WALL ( 12211 calls) s_psi : 3.37s CPU 3.73s WALL ( 12211 calls) g_psi : 0.10s CPU 0.14s WALL ( 8143 calls) cdiaghg : 17.29s CPU 15.79s WALL ( 11533 calls) cegterg:over : 2.99s CPU 3.07s WALL ( 8143 calls) cegterg:upda : 0.63s CPU 0.95s WALL ( 8143 calls) cegterg:last : 0.35s CPU 0.47s WALL ( 3729 calls) Called by h_psi: h_psi:vloc : 263.96s CPU 266.23s WALL ( 12211 calls) h_psi:vnl : 3.72s CPU 6.95s WALL ( 12211 calls) add_vuspsi : 2.07s CPU 3.18s WALL ( 12211 calls) General routines calbec : 2.34s CPU 5.03s WALL ( 15940 calls) fft : 0.56s CPU 0.61s WALL ( 335 calls) ffts : 0.03s CPU 0.04s WALL ( 88 calls) fftw : 314.51s CPU 298.82s WALL ( 1267336 calls) interpolate : 0.18s CPU 0.18s WALL ( 88 calls) Parallel routines fft_scatter : 283.78s CPU 185.28s WALL ( 1267759 calls) PWSCF : 6m16.92s CPU 6m24.95s WALL This run was terminated on: 14:32: 7 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=