Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:26:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 21 7 682 292 65 Max 38 22 8 685 308 68 Sum 1347 781 287 24585 10813 2423 bravais-lattice index = 14 lattice parameter (alat) = 7.3278 a.u. unit-cell volume = 250.6881 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.327807 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.582684 celldm(5)= -0.582684 celldm(6)= 0.165368 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.165368 0.986232 0.000000 ) a(3) = ( -0.582684 -0.493116 0.646000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.167676 0.773994 ) b(2) = ( 0.000000 1.013960 0.773994 ) b(3) = ( 0.000000 0.000000 1.547988 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 O 6.00 15.99940 O( 1.00) Ca 10.00 40.07800 Ca( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 291 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015625 k( 2) = ( 0.0000000 0.0000000 0.1547988), wk = 0.0031250 k( 3) = ( 0.0000000 0.0000000 0.3095975), wk = 0.0031250 k( 4) = ( 0.0000000 0.0000000 0.4643963), wk = 0.0031250 k( 5) = ( 0.0000000 0.0000000 0.6191950), wk = 0.0031250 k( 6) = ( 0.0000000 0.0000000 -0.7739938), wk = 0.0015625 k( 7) = ( 0.0000000 0.1267450 0.0967492), wk = 0.0031250 k( 8) = ( 0.0000000 0.1267450 0.2515480), wk = 0.0031250 k( 9) = ( 0.0000000 0.1267450 0.4063467), wk = 0.0031250 k( 10) = ( 0.0000000 0.1267450 0.5611455), wk = 0.0031250 k( 11) = ( 0.0000000 0.1267450 0.7159442), wk = 0.0031250 k( 12) = ( 0.0000000 0.1267450 -0.6772445), wk = 0.0031250 k( 13) = ( 0.0000000 0.1267450 -0.5224458), wk = 0.0031250 k( 14) = ( 0.0000000 0.1267450 -0.3676470), wk = 0.0031250 k( 15) = ( 0.0000000 0.1267450 -0.2128483), wk = 0.0031250 k( 16) = ( 0.0000000 0.1267450 -0.0580495), wk = 0.0031250 k( 17) = ( 0.0000000 0.2534901 0.1934984), wk = 0.0031250 k( 18) = ( 0.0000000 0.2534901 0.3482972), wk = 0.0031250 k( 19) = ( 0.0000000 0.2534901 0.5030959), wk = 0.0031250 k( 20) = ( 0.0000000 0.2534901 0.6578947), wk = 0.0031250 k( 21) = ( 0.0000000 0.2534901 0.8126934), wk = 0.0031250 k( 22) = ( 0.0000000 0.2534901 -0.5804953), wk = 0.0031250 k( 23) = ( 0.0000000 0.2534901 -0.4256966), wk = 0.0031250 k( 24) = ( 0.0000000 0.2534901 -0.2708978), wk = 0.0031250 k( 25) = ( 0.0000000 0.2534901 -0.1160991), wk = 0.0031250 k( 26) = ( 0.0000000 0.2534901 0.0386997), wk = 0.0031250 k( 27) = ( 0.0000000 0.3802351 0.2902477), wk = 0.0031250 k( 28) = ( 0.0000000 0.3802351 0.4450464), wk = 0.0031250 k( 29) = ( 0.0000000 0.3802351 0.5998452), wk = 0.0031250 k( 30) = ( 0.0000000 0.3802351 0.7546439), wk = 0.0031250 k( 31) = ( 0.0000000 0.3802351 0.9094427), wk = 0.0031250 k( 32) = ( 0.0000000 0.3802351 -0.4837461), wk = 0.0031250 k( 33) = ( 0.0000000 0.3802351 -0.3289473), wk = 0.0031250 k( 34) = ( 0.0000000 0.3802351 -0.1741486), wk = 0.0031250 k( 35) = ( 0.0000000 0.3802351 -0.0193498), wk = 0.0031250 k( 36) = ( 0.0000000 0.3802351 0.1354489), wk = 0.0031250 k( 37) = ( 0.0000000 -0.5069801 -0.3869969), wk = 0.0031250 k( 38) = ( 0.0000000 -0.5069801 -0.2321981), wk = 0.0062500 k( 39) = ( 0.0000000 -0.5069801 -0.0773994), wk = 0.0062500 k( 40) = ( 0.1250000 -0.0209596 0.0967492), wk = 0.0031250 k( 41) = ( 0.1250000 -0.0209596 0.2515480), wk = 0.0031250 k( 42) = ( 0.1250000 -0.0209596 0.4063467), wk = 0.0031250 k( 43) = ( 0.1250000 -0.0209596 0.5611455), wk = 0.0031250 k( 44) = ( 0.1250000 -0.0209596 0.7159442), wk = 0.0031250 k( 45) = ( 0.1250000 -0.0209596 -0.6772445), wk = 0.0031250 k( 46) = ( 0.1250000 -0.0209596 -0.5224458), wk = 0.0031250 k( 47) = ( 0.1250000 -0.0209596 -0.3676470), wk = 0.0031250 k( 48) = ( 0.1250000 -0.0209596 -0.2128483), wk = 0.0031250 k( 49) = ( 0.1250000 -0.0209596 -0.0580495), wk = 0.0031250 k( 50) = ( 0.1250000 0.1057855 0.1934984), wk = 0.0031250 k( 51) = ( 0.1250000 0.1057855 0.3482972), wk = 0.0031250 k( 52) = ( 0.1250000 0.1057855 0.5030959), wk = 0.0031250 k( 53) = ( 0.1250000 0.1057855 0.6578947), wk = 0.0031250 k( 54) = ( 0.1250000 0.1057855 0.8126934), wk = 0.0031250 k( 55) = ( 0.1250000 0.1057855 -0.5804953), wk = 0.0031250 k( 56) = ( 0.1250000 0.1057855 -0.4256966), wk = 0.0031250 k( 57) = ( 0.1250000 0.1057855 -0.2708978), wk = 0.0031250 k( 58) = ( 0.1250000 0.1057855 -0.1160991), wk = 0.0031250 k( 59) = ( 0.1250000 0.1057855 0.0386997), wk = 0.0031250 k( 60) = ( 0.1250000 0.2325305 0.2902477), wk = 0.0031250 k( 61) = ( 0.1250000 0.2325305 0.4450464), wk = 0.0031250 k( 62) = ( 0.1250000 0.2325305 0.5998452), wk = 0.0031250 k( 63) = ( 0.1250000 0.2325305 0.7546439), wk = 0.0031250 k( 64) = ( 0.1250000 0.2325305 0.9094427), wk = 0.0031250 k( 65) = ( 0.1250000 0.2325305 -0.4837461), wk = 0.0031250 k( 66) = ( 0.1250000 0.2325305 -0.3289473), wk = 0.0031250 k( 67) = ( 0.1250000 0.2325305 -0.1741486), wk = 0.0031250 k( 68) = ( 0.1250000 0.2325305 -0.0193498), wk = 0.0031250 k( 69) = ( 0.1250000 0.2325305 0.1354489), wk = 0.0031250 k( 70) = ( 0.1250000 0.3592755 0.3869969), wk = 0.0062500 k( 71) = ( 0.1250000 0.3592755 0.5417956), wk = 0.0062500 k( 72) = ( 0.1250000 0.3592755 0.6965944), wk = 0.0062500 k( 73) = ( 0.1250000 0.3592755 -0.2321981), wk = 0.0062500 k( 74) = ( 0.1250000 0.3592755 -0.0773994), wk = 0.0062500 k( 75) = ( 0.1250000 -0.5279397 -0.2902477), wk = 0.0031250 k( 76) = ( 0.1250000 -0.5279397 -0.1354489), wk = 0.0031250 k( 77) = ( 0.1250000 -0.5279397 0.0193498), wk = 0.0031250 k( 78) = ( 0.1250000 -0.5279397 0.1741486), wk = 0.0031250 k( 79) = ( 0.1250000 -0.5279397 0.3289473), wk = 0.0031250 k( 80) = ( 0.1250000 -0.5279397 -1.0642414), wk = 0.0031250 k( 81) = ( 0.1250000 -0.5279397 -0.9094427), wk = 0.0031250 k( 82) = ( 0.1250000 -0.5279397 -0.7546439), wk = 0.0031250 k( 83) = ( 0.1250000 -0.5279397 -0.5998452), wk = 0.0031250 k( 84) = ( 0.1250000 -0.5279397 -0.4450464), wk = 0.0031250 k( 85) = ( 0.1250000 -0.4011947 -0.1934984), wk = 0.0031250 k( 86) = ( 0.1250000 -0.4011947 -0.0386997), wk = 0.0031250 k( 87) = ( 0.1250000 -0.4011947 0.1160991), wk = 0.0031250 k( 88) = ( 0.1250000 -0.4011947 0.2708978), wk = 0.0031250 k( 89) = ( 0.1250000 -0.4011947 0.4256966), wk = 0.0031250 k( 90) = ( 0.1250000 -0.4011947 -0.9674922), wk = 0.0031250 k( 91) = ( 0.1250000 -0.4011947 -0.8126934), wk = 0.0031250 k( 92) = ( 0.1250000 -0.4011947 -0.6578947), wk = 0.0031250 k( 93) = ( 0.1250000 -0.4011947 -0.5030959), wk = 0.0031250 k( 94) = ( 0.1250000 -0.4011947 -0.3482972), wk = 0.0031250 k( 95) = ( 0.1250000 -0.2744496 -0.0967492), wk = 0.0031250 k( 96) = ( 0.1250000 -0.2744496 0.0580495), wk = 0.0031250 k( 97) = ( 0.1250000 -0.2744496 0.2128483), wk = 0.0031250 k( 98) = ( 0.1250000 -0.2744496 0.3676470), wk = 0.0031250 k( 99) = ( 0.1250000 -0.2744496 0.5224458), wk = 0.0031250 k( 100) = ( 0.1250000 -0.2744496 -0.8707430), wk = 0.0031250 k( 101) = ( 0.1250000 -0.2744496 -0.7159442), wk = 0.0031250 k( 102) = ( 0.1250000 -0.2744496 -0.5611455), wk = 0.0031250 k( 103) = ( 0.1250000 -0.2744496 -0.4063467), wk = 0.0031250 k( 104) = ( 0.1250000 -0.2744496 -0.2515480), wk = 0.0031250 k( 105) = ( 0.1250000 -0.1477046 -0.0000000), wk = 0.0031250 k( 106) = ( 0.1250000 -0.1477046 0.1547988), wk = 0.0062500 k( 107) = ( 0.1250000 -0.1477046 0.3095975), wk = 0.0062500 k( 108) = ( 0.1250000 -0.1477046 0.4643963), wk = 0.0062500 k( 109) = ( 0.1250000 -0.1477046 0.6191950), wk = 0.0062500 k( 110) = ( 0.1250000 -0.1477046 -0.7739938), wk = 0.0031250 k( 111) = ( 0.2500000 -0.0419191 0.1934984), wk = 0.0031250 k( 112) = ( 0.2500000 -0.0419191 0.3482972), wk = 0.0031250 k( 113) = ( 0.2500000 -0.0419191 0.5030959), wk = 0.0031250 k( 114) = ( 0.2500000 -0.0419191 0.6578947), wk = 0.0031250 k( 115) = ( 0.2500000 -0.0419191 0.8126934), wk = 0.0031250 k( 116) = ( 0.2500000 -0.0419191 -0.5804953), wk = 0.0031250 k( 117) = ( 0.2500000 -0.0419191 -0.4256966), wk = 0.0031250 k( 118) = ( 0.2500000 -0.0419191 -0.2708978), wk = 0.0031250 k( 119) = ( 0.2500000 -0.0419191 -0.1160991), wk = 0.0031250 k( 120) = ( 0.2500000 -0.0419191 0.0386997), wk = 0.0031250 k( 121) = ( 0.2500000 0.0848259 0.2902477), wk = 0.0031250 k( 122) = ( 0.2500000 0.0848259 0.4450464), wk = 0.0031250 k( 123) = ( 0.2500000 0.0848259 0.5998452), wk = 0.0031250 k( 124) = ( 0.2500000 0.0848259 0.7546439), wk = 0.0031250 k( 125) = ( 0.2500000 0.0848259 0.9094427), wk = 0.0031250 k( 126) = ( 0.2500000 0.0848259 -0.4837461), wk = 0.0031250 k( 127) = ( 0.2500000 0.0848259 -0.3289473), wk = 0.0031250 k( 128) = ( 0.2500000 0.0848259 -0.1741486), wk = 0.0031250 k( 129) = ( 0.2500000 0.0848259 -0.0193498), wk = 0.0031250 k( 130) = ( 0.2500000 0.0848259 0.1354489), wk = 0.0031250 k( 131) = ( 0.2500000 0.2115709 0.3869969), wk = 0.0062500 k( 132) = ( 0.2500000 0.2115709 0.5417956), wk = 0.0062500 k( 133) = ( 0.2500000 0.2115709 0.6965944), wk = 0.0062500 k( 134) = ( 0.2500000 0.2115709 -0.2321981), wk = 0.0062500 k( 135) = ( 0.2500000 0.2115709 -0.0773994), wk = 0.0062500 k( 136) = ( 0.2500000 0.3383160 0.4837461), wk = 0.0031250 k( 137) = ( 0.2500000 0.3383160 0.6385449), wk = 0.0031250 k( 138) = ( 0.2500000 0.3383160 0.7933436), wk = 0.0031250 k( 139) = ( 0.2500000 0.3383160 0.9481424), wk = 0.0031250 k( 140) = ( 0.2500000 0.3383160 1.1029411), wk = 0.0031250 k( 141) = ( 0.2500000 0.3383160 -0.2902477), wk = 0.0031250 k( 142) = ( 0.2500000 0.3383160 -0.1354489), wk = 0.0031250 k( 143) = ( 0.2500000 0.3383160 0.0193498), wk = 0.0031250 k( 144) = ( 0.2500000 0.3383160 0.1741486), wk = 0.0031250 k( 145) = ( 0.2500000 0.3383160 0.3289473), wk = 0.0031250 k( 146) = ( 0.2500000 -0.5488992 -0.1934984), wk = 0.0031250 k( 147) = ( 0.2500000 -0.5488992 -0.0386997), wk = 0.0031250 k( 148) = ( 0.2500000 -0.5488992 0.1160991), wk = 0.0031250 k( 149) = ( 0.2500000 -0.5488992 0.2708978), wk = 0.0031250 k( 150) = ( 0.2500000 -0.5488992 0.4256966), wk = 0.0031250 k( 151) = ( 0.2500000 -0.5488992 -0.9674922), wk = 0.0031250 k( 152) = ( 0.2500000 -0.5488992 -0.8126934), wk = 0.0031250 k( 153) = ( 0.2500000 -0.5488992 -0.6578947), wk = 0.0031250 k( 154) = ( 0.2500000 -0.5488992 -0.5030959), wk = 0.0031250 k( 155) = ( 0.2500000 -0.5488992 -0.3482972), wk = 0.0031250 k( 156) = ( 0.2500000 -0.4221542 -0.0967492), wk = 0.0031250 k( 157) = ( 0.2500000 -0.4221542 0.0580495), wk = 0.0031250 k( 158) = ( 0.2500000 -0.4221542 0.2128483), wk = 0.0031250 k( 159) = ( 0.2500000 -0.4221542 0.3676470), wk = 0.0031250 k( 160) = ( 0.2500000 -0.4221542 0.5224458), wk = 0.0031250 k( 161) = ( 0.2500000 -0.4221542 -0.8707430), wk = 0.0031250 k( 162) = ( 0.2500000 -0.4221542 -0.7159442), wk = 0.0031250 k( 163) = ( 0.2500000 -0.4221542 -0.5611455), wk = 0.0031250 k( 164) = ( 0.2500000 -0.4221542 -0.4063467), wk = 0.0031250 k( 165) = ( 0.2500000 -0.4221542 -0.2515480), wk = 0.0031250 k( 166) = ( 0.2500000 -0.2954092 -0.0000000), wk = 0.0031250 k( 167) = ( 0.2500000 -0.2954092 0.1547988), wk = 0.0062500 k( 168) = ( 0.2500000 -0.2954092 0.3095975), wk = 0.0062500 k( 169) = ( 0.2500000 -0.2954092 0.4643963), wk = 0.0062500 k( 170) = ( 0.2500000 -0.2954092 0.6191950), wk = 0.0062500 k( 171) = ( 0.2500000 -0.2954092 -0.7739938), wk = 0.0031250 k( 172) = ( 0.2500000 -0.1686641 0.0967492), wk = 0.0031250 k( 173) = ( 0.2500000 -0.1686641 0.2515480), wk = 0.0031250 k( 174) = ( 0.2500000 -0.1686641 0.4063467), wk = 0.0031250 k( 175) = ( 0.2500000 -0.1686641 0.5611455), wk = 0.0031250 k( 176) = ( 0.2500000 -0.1686641 0.7159442), wk = 0.0031250 k( 177) = ( 0.2500000 -0.1686641 -0.6772445), wk = 0.0031250 k( 178) = ( 0.2500000 -0.1686641 -0.5224458), wk = 0.0031250 k( 179) = ( 0.2500000 -0.1686641 -0.3676470), wk = 0.0031250 k( 180) = ( 0.2500000 -0.1686641 -0.2128483), wk = 0.0031250 k( 181) = ( 0.2500000 -0.1686641 -0.0580495), wk = 0.0031250 k( 182) = ( 0.3750000 -0.0628787 0.2902477), wk = 0.0031250 k( 183) = ( 0.3750000 -0.0628787 0.4450464), wk = 0.0031250 k( 184) = ( 0.3750000 -0.0628787 0.5998452), wk = 0.0031250 k( 185) = ( 0.3750000 -0.0628787 0.7546439), wk = 0.0031250 k( 186) = ( 0.3750000 -0.0628787 0.9094427), wk = 0.0031250 k( 187) = ( 0.3750000 -0.0628787 -0.4837461), wk = 0.0031250 k( 188) = ( 0.3750000 -0.0628787 -0.3289473), wk = 0.0031250 k( 189) = ( 0.3750000 -0.0628787 -0.1741486), wk = 0.0031250 k( 190) = ( 0.3750000 -0.0628787 -0.0193498), wk = 0.0031250 k( 191) = ( 0.3750000 -0.0628787 0.1354489), wk = 0.0031250 k( 192) = ( 0.3750000 0.0638664 0.3869969), wk = 0.0062500 k( 193) = ( 0.3750000 0.0638664 0.5417956), wk = 0.0062500 k( 194) = ( 0.3750000 0.0638664 0.6965944), wk = 0.0062500 k( 195) = ( 0.3750000 0.0638664 -0.2321981), wk = 0.0062500 k( 196) = ( 0.3750000 0.0638664 -0.0773994), wk = 0.0062500 k( 197) = ( 0.3750000 0.1906114 0.4837461), wk = 0.0031250 k( 198) = ( 0.3750000 0.1906114 0.6385449), wk = 0.0031250 k( 199) = ( 0.3750000 0.1906114 0.7933436), wk = 0.0031250 k( 200) = ( 0.3750000 0.1906114 0.9481424), wk = 0.0031250 k( 201) = ( 0.3750000 0.1906114 1.1029411), wk = 0.0031250 k( 202) = ( 0.3750000 0.1906114 -0.2902477), wk = 0.0031250 k( 203) = ( 0.3750000 0.1906114 -0.1354489), wk = 0.0031250 k( 204) = ( 0.3750000 0.1906114 0.0193498), wk = 0.0031250 k( 205) = ( 0.3750000 0.1906114 0.1741486), wk = 0.0031250 k( 206) = ( 0.3750000 0.1906114 0.3289473), wk = 0.0031250 k( 207) = ( 0.3750000 0.3173564 0.5804953), wk = 0.0031250 k( 208) = ( 0.3750000 0.3173564 0.7352941), wk = 0.0031250 k( 209) = ( 0.3750000 0.3173564 0.8900928), wk = 0.0031250 k( 210) = ( 0.3750000 0.3173564 1.0448916), wk = 0.0031250 k( 211) = ( 0.3750000 0.3173564 1.1996903), wk = 0.0031250 k( 212) = ( 0.3750000 0.3173564 -0.1934984), wk = 0.0031250 k( 213) = ( 0.3750000 0.3173564 -0.0386997), wk = 0.0031250 k( 214) = ( 0.3750000 0.3173564 0.1160991), wk = 0.0031250 k( 215) = ( 0.3750000 0.3173564 0.2708978), wk = 0.0031250 k( 216) = ( 0.3750000 0.3173564 0.4256966), wk = 0.0031250 k( 217) = ( 0.3750000 -0.5698588 -0.0967492), wk = 0.0031250 k( 218) = ( 0.3750000 -0.5698588 0.0580495), wk = 0.0031250 k( 219) = ( 0.3750000 -0.5698588 0.2128483), wk = 0.0031250 k( 220) = ( 0.3750000 -0.5698588 0.3676470), wk = 0.0031250 k( 221) = ( 0.3750000 -0.5698588 0.5224458), wk = 0.0031250 k( 222) = ( 0.3750000 -0.5698588 -0.8707430), wk = 0.0031250 k( 223) = ( 0.3750000 -0.5698588 -0.7159442), wk = 0.0031250 k( 224) = ( 0.3750000 -0.5698588 -0.5611455), wk = 0.0031250 k( 225) = ( 0.3750000 -0.5698588 -0.4063467), wk = 0.0031250 k( 226) = ( 0.3750000 -0.5698588 -0.2515480), wk = 0.0031250 k( 227) = ( 0.3750000 -0.4431138 -0.0000000), wk = 0.0031250 k( 228) = ( 0.3750000 -0.4431138 0.1547988), wk = 0.0062500 k( 229) = ( 0.3750000 -0.4431138 0.3095975), wk = 0.0062500 k( 230) = ( 0.3750000 -0.4431138 0.4643963), wk = 0.0062500 k( 231) = ( 0.3750000 -0.4431138 0.6191950), wk = 0.0062500 k( 232) = ( 0.3750000 -0.4431138 -0.7739938), wk = 0.0031250 k( 233) = ( 0.3750000 -0.3163687 0.0967492), wk = 0.0031250 k( 234) = ( 0.3750000 -0.3163687 0.2515480), wk = 0.0031250 k( 235) = ( 0.3750000 -0.3163687 0.4063467), wk = 0.0031250 k( 236) = ( 0.3750000 -0.3163687 0.5611455), wk = 0.0031250 k( 237) = ( 0.3750000 -0.3163687 0.7159442), wk = 0.0031250 k( 238) = ( 0.3750000 -0.3163687 -0.6772445), wk = 0.0031250 k( 239) = ( 0.3750000 -0.3163687 -0.5224458), wk = 0.0031250 k( 240) = ( 0.3750000 -0.3163687 -0.3676470), wk = 0.0031250 k( 241) = ( 0.3750000 -0.3163687 -0.2128483), wk = 0.0031250 k( 242) = ( 0.3750000 -0.3163687 -0.0580495), wk = 0.0031250 k( 243) = ( 0.3750000 -0.1896237 0.1934984), wk = 0.0031250 k( 244) = ( 0.3750000 -0.1896237 0.3482972), wk = 0.0031250 k( 245) = ( 0.3750000 -0.1896237 0.5030959), wk = 0.0031250 k( 246) = ( 0.3750000 -0.1896237 0.6578947), wk = 0.0031250 k( 247) = ( 0.3750000 -0.1896237 0.8126934), wk = 0.0031250 k( 248) = ( 0.3750000 -0.1896237 -0.5804953), wk = 0.0031250 k( 249) = ( 0.3750000 -0.1896237 -0.4256966), wk = 0.0031250 k( 250) = ( 0.3750000 -0.1896237 -0.2708978), wk = 0.0031250 k( 251) = ( 0.3750000 -0.1896237 -0.1160991), wk = 0.0031250 k( 252) = ( 0.3750000 -0.1896237 0.0386997), wk = 0.0031250 k( 253) = ( -0.5000000 0.0838382 -0.3869969), wk = 0.0031250 k( 254) = ( -0.5000000 0.0838382 -0.2321981), wk = 0.0062500 k( 255) = ( -0.5000000 0.0838382 -0.0773994), wk = 0.0062500 k( 256) = ( -0.5000000 0.2105833 -0.2902477), wk = 0.0031250 k( 257) = ( -0.5000000 0.2105833 -0.1354489), wk = 0.0031250 k( 258) = ( -0.5000000 0.2105833 0.0193498), wk = 0.0031250 k( 259) = ( -0.5000000 0.2105833 0.1741486), wk = 0.0031250 k( 260) = ( -0.5000000 0.2105833 0.3289473), wk = 0.0031250 k( 261) = ( -0.5000000 0.2105833 -1.0642414), wk = 0.0031250 k( 262) = ( -0.5000000 0.2105833 -0.9094427), wk = 0.0031250 k( 263) = ( -0.5000000 0.2105833 -0.7546439), wk = 0.0031250 k( 264) = ( -0.5000000 0.2105833 -0.5998452), wk = 0.0031250 k( 265) = ( -0.5000000 0.2105833 -0.4450464), wk = 0.0031250 k( 266) = ( -0.5000000 0.3373283 -0.1934984), wk = 0.0031250 k( 267) = ( -0.5000000 0.3373283 -0.0386997), wk = 0.0031250 k( 268) = ( -0.5000000 0.3373283 0.1160991), wk = 0.0031250 k( 269) = ( -0.5000000 0.3373283 0.2708978), wk = 0.0031250 k( 270) = ( -0.5000000 0.3373283 0.4256966), wk = 0.0031250 k( 271) = ( -0.5000000 0.3373283 -0.9674922), wk = 0.0031250 k( 272) = ( -0.5000000 0.3373283 -0.8126934), wk = 0.0031250 k( 273) = ( -0.5000000 0.3373283 -0.6578947), wk = 0.0031250 k( 274) = ( -0.5000000 0.3373283 -0.5030959), wk = 0.0031250 k( 275) = ( -0.5000000 0.3373283 -0.3482972), wk = 0.0031250 k( 276) = ( -0.5000000 0.4640733 -0.0967492), wk = 0.0031250 k( 277) = ( -0.5000000 0.4640733 0.0580495), wk = 0.0031250 k( 278) = ( -0.5000000 0.4640733 0.2128483), wk = 0.0031250 k( 279) = ( -0.5000000 0.4640733 0.3676470), wk = 0.0031250 k( 280) = ( -0.5000000 0.4640733 0.5224458), wk = 0.0031250 k( 281) = ( -0.5000000 0.4640733 -0.8707430), wk = 0.0031250 k( 282) = ( -0.5000000 0.4640733 -0.7159442), wk = 0.0031250 k( 283) = ( -0.5000000 0.4640733 -0.5611455), wk = 0.0031250 k( 284) = ( -0.5000000 0.4640733 -0.4063467), wk = 0.0031250 k( 285) = ( -0.5000000 0.4640733 -0.2515480), wk = 0.0031250 k( 286) = ( -0.5000000 -0.4231419 -0.7739938), wk = 0.0015625 k( 287) = ( -0.5000000 -0.4231419 -0.6191950), wk = 0.0031250 k( 288) = ( -0.5000000 -0.4231419 -0.4643963), wk = 0.0031250 k( 289) = ( -0.5000000 -0.4231419 -0.3095975), wk = 0.0031250 k( 290) = ( -0.5000000 -0.4231419 -0.1547988), wk = 0.0031250 k( 291) = ( -0.5000000 -0.4231419 -1.5479875), wk = 0.0015625 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015625 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0031250 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0031250 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0031250 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0031250 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0015625 k( 7) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0031250 k( 8) = ( 0.0000000 0.1250000 0.1000000), wk = 0.0031250 k( 9) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0031250 k( 10) = ( 0.0000000 0.1250000 0.3000000), wk = 0.0031250 k( 11) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0031250 k( 12) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0031250 k( 13) = ( 0.0000000 0.1250000 -0.4000000), wk = 0.0031250 k( 14) = ( 0.0000000 0.1250000 -0.3000000), wk = 0.0031250 k( 15) = ( 0.0000000 0.1250000 -0.2000000), wk = 0.0031250 k( 16) = ( 0.0000000 0.1250000 -0.1000000), wk = 0.0031250 k( 17) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0031250 k( 18) = ( 0.0000000 0.2500000 0.1000000), wk = 0.0031250 k( 19) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0031250 k( 20) = ( 0.0000000 0.2500000 0.3000000), wk = 0.0031250 k( 21) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0031250 k( 22) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0031250 k( 23) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0031250 k( 24) = ( 0.0000000 0.2500000 -0.3000000), wk = 0.0031250 k( 25) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0031250 k( 26) = ( 0.0000000 0.2500000 -0.1000000), wk = 0.0031250 k( 27) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0031250 k( 28) = ( 0.0000000 0.3750000 0.1000000), wk = 0.0031250 k( 29) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0031250 k( 30) = ( 0.0000000 0.3750000 0.3000000), wk = 0.0031250 k( 31) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0031250 k( 32) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0031250 k( 33) = ( 0.0000000 0.3750000 -0.4000000), wk = 0.0031250 k( 34) = ( 0.0000000 0.3750000 -0.3000000), wk = 0.0031250 k( 35) = ( 0.0000000 0.3750000 -0.2000000), wk = 0.0031250 k( 36) = ( 0.0000000 0.3750000 -0.1000000), wk = 0.0031250 k( 37) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0031250 k( 38) = ( 0.0000000 -0.5000000 0.1000000), wk = 0.0062500 k( 39) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0062500 k( 40) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0031250 k( 41) = ( 0.1250000 0.0000000 0.1000000), wk = 0.0031250 k( 42) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0031250 k( 43) = ( 0.1250000 0.0000000 0.3000000), wk = 0.0031250 k( 44) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0031250 k( 45) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0031250 k( 46) = ( 0.1250000 0.0000000 -0.4000000), wk = 0.0031250 k( 47) = ( 0.1250000 0.0000000 -0.3000000), wk = 0.0031250 k( 48) = ( 0.1250000 0.0000000 -0.2000000), wk = 0.0031250 k( 49) = ( 0.1250000 0.0000000 -0.1000000), wk = 0.0031250 k( 50) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0031250 k( 51) = ( 0.1250000 0.1250000 0.1000000), wk = 0.0031250 k( 52) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0031250 k( 53) = ( 0.1250000 0.1250000 0.3000000), wk = 0.0031250 k( 54) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0031250 k( 55) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0031250 k( 56) = ( 0.1250000 0.1250000 -0.4000000), wk = 0.0031250 k( 57) = ( 0.1250000 0.1250000 -0.3000000), wk = 0.0031250 k( 58) = ( 0.1250000 0.1250000 -0.2000000), wk = 0.0031250 k( 59) = ( 0.1250000 0.1250000 -0.1000000), wk = 0.0031250 k( 60) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0031250 k( 61) = ( 0.1250000 0.2500000 0.1000000), wk = 0.0031250 k( 62) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0031250 k( 63) = ( 0.1250000 0.2500000 0.3000000), wk = 0.0031250 k( 64) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0031250 k( 65) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0031250 k( 66) = ( 0.1250000 0.2500000 -0.4000000), wk = 0.0031250 k( 67) = ( 0.1250000 0.2500000 -0.3000000), wk = 0.0031250 k( 68) = ( 0.1250000 0.2500000 -0.2000000), wk = 0.0031250 k( 69) = ( 0.1250000 0.2500000 -0.1000000), wk = 0.0031250 k( 70) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0062500 k( 71) = ( 0.1250000 0.3750000 0.1000000), wk = 0.0062500 k( 72) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0062500 k( 73) = ( 0.1250000 0.3750000 -0.4000000), wk = 0.0062500 k( 74) = ( 0.1250000 0.3750000 -0.3000000), wk = 0.0062500 k( 75) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0031250 k( 76) = ( 0.1250000 -0.5000000 0.1000000), wk = 0.0031250 k( 77) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0031250 k( 78) = ( 0.1250000 -0.5000000 0.3000000), wk = 0.0031250 k( 79) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0031250 k( 80) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0031250 k( 81) = ( 0.1250000 -0.5000000 -0.4000000), wk = 0.0031250 k( 82) = ( 0.1250000 -0.5000000 -0.3000000), wk = 0.0031250 k( 83) = ( 0.1250000 -0.5000000 -0.2000000), wk = 0.0031250 k( 84) = ( 0.1250000 -0.5000000 -0.1000000), wk = 0.0031250 k( 85) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0031250 k( 86) = ( 0.1250000 -0.3750000 0.1000000), wk = 0.0031250 k( 87) = ( 0.1250000 -0.3750000 0.2000000), wk = 0.0031250 k( 88) = ( 0.1250000 -0.3750000 0.3000000), wk = 0.0031250 k( 89) = ( 0.1250000 -0.3750000 0.4000000), wk = 0.0031250 k( 90) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0031250 k( 91) = ( 0.1250000 -0.3750000 -0.4000000), wk = 0.0031250 k( 92) = ( 0.1250000 -0.3750000 -0.3000000), wk = 0.0031250 k( 93) = ( 0.1250000 -0.3750000 -0.2000000), wk = 0.0031250 k( 94) = ( 0.1250000 -0.3750000 -0.1000000), wk = 0.0031250 k( 95) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0031250 k( 96) = ( 0.1250000 -0.2500000 0.1000000), wk = 0.0031250 k( 97) = ( 0.1250000 -0.2500000 0.2000000), wk = 0.0031250 k( 98) = ( 0.1250000 -0.2500000 0.3000000), wk = 0.0031250 k( 99) = ( 0.1250000 -0.2500000 0.4000000), wk = 0.0031250 k( 100) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0031250 k( 101) = ( 0.1250000 -0.2500000 -0.4000000), wk = 0.0031250 k( 102) = ( 0.1250000 -0.2500000 -0.3000000), wk = 0.0031250 k( 103) = ( 0.1250000 -0.2500000 -0.2000000), wk = 0.0031250 k( 104) = ( 0.1250000 -0.2500000 -0.1000000), wk = 0.0031250 k( 105) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0031250 k( 106) = ( 0.1250000 -0.1250000 0.1000000), wk = 0.0062500 k( 107) = ( 0.1250000 -0.1250000 0.2000000), wk = 0.0062500 k( 108) = ( 0.1250000 -0.1250000 0.3000000), wk = 0.0062500 k( 109) = ( 0.1250000 -0.1250000 0.4000000), wk = 0.0062500 k( 110) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0031250 k( 111) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0031250 k( 112) = ( 0.2500000 0.0000000 0.1000000), wk = 0.0031250 k( 113) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0031250 k( 114) = ( 0.2500000 0.0000000 0.3000000), wk = 0.0031250 k( 115) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0031250 k( 116) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0031250 k( 117) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0031250 k( 118) = ( 0.2500000 0.0000000 -0.3000000), wk = 0.0031250 k( 119) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0031250 k( 120) = ( 0.2500000 0.0000000 -0.1000000), wk = 0.0031250 k( 121) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0031250 k( 122) = ( 0.2500000 0.1250000 0.1000000), wk = 0.0031250 k( 123) = ( 0.2500000 0.1250000 0.2000000), wk = 0.0031250 k( 124) = ( 0.2500000 0.1250000 0.3000000), wk = 0.0031250 k( 125) = ( 0.2500000 0.1250000 0.4000000), wk = 0.0031250 k( 126) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0031250 k( 127) = ( 0.2500000 0.1250000 -0.4000000), wk = 0.0031250 k( 128) = ( 0.2500000 0.1250000 -0.3000000), wk = 0.0031250 k( 129) = ( 0.2500000 0.1250000 -0.2000000), wk = 0.0031250 k( 130) = ( 0.2500000 0.1250000 -0.1000000), wk = 0.0031250 k( 131) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0062500 k( 132) = ( 0.2500000 0.2500000 0.1000000), wk = 0.0062500 k( 133) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0062500 k( 134) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0062500 k( 135) = ( 0.2500000 0.2500000 -0.3000000), wk = 0.0062500 k( 136) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0031250 k( 137) = ( 0.2500000 0.3750000 0.1000000), wk = 0.0031250 k( 138) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0031250 k( 139) = ( 0.2500000 0.3750000 0.3000000), wk = 0.0031250 k( 140) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0031250 k( 141) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0031250 k( 142) = ( 0.2500000 0.3750000 -0.4000000), wk = 0.0031250 k( 143) = ( 0.2500000 0.3750000 -0.3000000), wk = 0.0031250 k( 144) = ( 0.2500000 0.3750000 -0.2000000), wk = 0.0031250 k( 145) = ( 0.2500000 0.3750000 -0.1000000), wk = 0.0031250 k( 146) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0031250 k( 147) = ( 0.2500000 -0.5000000 0.1000000), wk = 0.0031250 k( 148) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0031250 k( 149) = ( 0.2500000 -0.5000000 0.3000000), wk = 0.0031250 k( 150) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0031250 k( 151) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0031250 k( 152) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0031250 k( 153) = ( 0.2500000 -0.5000000 -0.3000000), wk = 0.0031250 k( 154) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0031250 k( 155) = ( 0.2500000 -0.5000000 -0.1000000), wk = 0.0031250 k( 156) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0031250 k( 157) = ( 0.2500000 -0.3750000 0.1000000), wk = 0.0031250 k( 158) = ( 0.2500000 -0.3750000 0.2000000), wk = 0.0031250 k( 159) = ( 0.2500000 -0.3750000 0.3000000), wk = 0.0031250 k( 160) = ( 0.2500000 -0.3750000 0.4000000), wk = 0.0031250 k( 161) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0031250 k( 162) = ( 0.2500000 -0.3750000 -0.4000000), wk = 0.0031250 k( 163) = ( 0.2500000 -0.3750000 -0.3000000), wk = 0.0031250 k( 164) = ( 0.2500000 -0.3750000 -0.2000000), wk = 0.0031250 k( 165) = ( 0.2500000 -0.3750000 -0.1000000), wk = 0.0031250 k( 166) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0031250 k( 167) = ( 0.2500000 -0.2500000 0.1000000), wk = 0.0062500 k( 168) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0062500 k( 169) = ( 0.2500000 -0.2500000 0.3000000), wk = 0.0062500 k( 170) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0062500 k( 171) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0031250 k( 172) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0031250 k( 173) = ( 0.2500000 -0.1250000 0.1000000), wk = 0.0031250 k( 174) = ( 0.2500000 -0.1250000 0.2000000), wk = 0.0031250 k( 175) = ( 0.2500000 -0.1250000 0.3000000), wk = 0.0031250 k( 176) = ( 0.2500000 -0.1250000 0.4000000), wk = 0.0031250 k( 177) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0031250 k( 178) = ( 0.2500000 -0.1250000 -0.4000000), wk = 0.0031250 k( 179) = ( 0.2500000 -0.1250000 -0.3000000), wk = 0.0031250 k( 180) = ( 0.2500000 -0.1250000 -0.2000000), wk = 0.0031250 k( 181) = ( 0.2500000 -0.1250000 -0.1000000), wk = 0.0031250 k( 182) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0031250 k( 183) = ( 0.3750000 -0.0000000 0.1000000), wk = 0.0031250 k( 184) = ( 0.3750000 -0.0000000 0.2000000), wk = 0.0031250 k( 185) = ( 0.3750000 -0.0000000 0.3000000), wk = 0.0031250 k( 186) = ( 0.3750000 -0.0000000 0.4000000), wk = 0.0031250 k( 187) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0031250 k( 188) = ( 0.3750000 -0.0000000 -0.4000000), wk = 0.0031250 k( 189) = ( 0.3750000 -0.0000000 -0.3000000), wk = 0.0031250 k( 190) = ( 0.3750000 -0.0000000 -0.2000000), wk = 0.0031250 k( 191) = ( 0.3750000 -0.0000000 -0.1000000), wk = 0.0031250 k( 192) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0062500 k( 193) = ( 0.3750000 0.1250000 0.1000000), wk = 0.0062500 k( 194) = ( 0.3750000 0.1250000 0.2000000), wk = 0.0062500 k( 195) = ( 0.3750000 0.1250000 -0.4000000), wk = 0.0062500 k( 196) = ( 0.3750000 0.1250000 -0.3000000), wk = 0.0062500 k( 197) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0031250 k( 198) = ( 0.3750000 0.2500000 0.1000000), wk = 0.0031250 k( 199) = ( 0.3750000 0.2500000 0.2000000), wk = 0.0031250 k( 200) = ( 0.3750000 0.2500000 0.3000000), wk = 0.0031250 k( 201) = ( 0.3750000 0.2500000 0.4000000), wk = 0.0031250 k( 202) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0031250 k( 203) = ( 0.3750000 0.2500000 -0.4000000), wk = 0.0031250 k( 204) = ( 0.3750000 0.2500000 -0.3000000), wk = 0.0031250 k( 205) = ( 0.3750000 0.2500000 -0.2000000), wk = 0.0031250 k( 206) = ( 0.3750000 0.2500000 -0.1000000), wk = 0.0031250 k( 207) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0031250 k( 208) = ( 0.3750000 0.3750000 0.1000000), wk = 0.0031250 k( 209) = ( 0.3750000 0.3750000 0.2000000), wk = 0.0031250 k( 210) = ( 0.3750000 0.3750000 0.3000000), wk = 0.0031250 k( 211) = ( 0.3750000 0.3750000 0.4000000), wk = 0.0031250 k( 212) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0031250 k( 213) = ( 0.3750000 0.3750000 -0.4000000), wk = 0.0031250 k( 214) = ( 0.3750000 0.3750000 -0.3000000), wk = 0.0031250 k( 215) = ( 0.3750000 0.3750000 -0.2000000), wk = 0.0031250 k( 216) = ( 0.3750000 0.3750000 -0.1000000), wk = 0.0031250 k( 217) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0031250 k( 218) = ( 0.3750000 -0.5000000 0.1000000), wk = 0.0031250 k( 219) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0031250 k( 220) = ( 0.3750000 -0.5000000 0.3000000), wk = 0.0031250 k( 221) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0031250 k( 222) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0031250 k( 223) = ( 0.3750000 -0.5000000 -0.4000000), wk = 0.0031250 k( 224) = ( 0.3750000 -0.5000000 -0.3000000), wk = 0.0031250 k( 225) = ( 0.3750000 -0.5000000 -0.2000000), wk = 0.0031250 k( 226) = ( 0.3750000 -0.5000000 -0.1000000), wk = 0.0031250 k( 227) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0031250 k( 228) = ( 0.3750000 -0.3750000 0.1000000), wk = 0.0062500 k( 229) = ( 0.3750000 -0.3750000 0.2000000), wk = 0.0062500 k( 230) = ( 0.3750000 -0.3750000 0.3000000), wk = 0.0062500 k( 231) = ( 0.3750000 -0.3750000 0.4000000), wk = 0.0062500 k( 232) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0031250 k( 233) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0031250 k( 234) = ( 0.3750000 -0.2500000 0.1000000), wk = 0.0031250 k( 235) = ( 0.3750000 -0.2500000 0.2000000), wk = 0.0031250 k( 236) = ( 0.3750000 -0.2500000 0.3000000), wk = 0.0031250 k( 237) = ( 0.3750000 -0.2500000 0.4000000), wk = 0.0031250 k( 238) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0031250 k( 239) = ( 0.3750000 -0.2500000 -0.4000000), wk = 0.0031250 k( 240) = ( 0.3750000 -0.2500000 -0.3000000), wk = 0.0031250 k( 241) = ( 0.3750000 -0.2500000 -0.2000000), wk = 0.0031250 k( 242) = ( 0.3750000 -0.2500000 -0.1000000), wk = 0.0031250 k( 243) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0031250 k( 244) = ( 0.3750000 -0.1250000 0.1000000), wk = 0.0031250 k( 245) = ( 0.3750000 -0.1250000 0.2000000), wk = 0.0031250 k( 246) = ( 0.3750000 -0.1250000 0.3000000), wk = 0.0031250 k( 247) = ( 0.3750000 -0.1250000 0.4000000), wk = 0.0031250 k( 248) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0031250 k( 249) = ( 0.3750000 -0.1250000 -0.4000000), wk = 0.0031250 k( 250) = ( 0.3750000 -0.1250000 -0.3000000), wk = 0.0031250 k( 251) = ( 0.3750000 -0.1250000 -0.2000000), wk = 0.0031250 k( 252) = ( 0.3750000 -0.1250000 -0.1000000), wk = 0.0031250 k( 253) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0031250 k( 254) = ( -0.5000000 0.0000000 0.1000000), wk = 0.0062500 k( 255) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0062500 k( 256) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0031250 k( 257) = ( -0.5000000 0.1250000 0.1000000), wk = 0.0031250 k( 258) = ( -0.5000000 0.1250000 0.2000000), wk = 0.0031250 k( 259) = ( -0.5000000 0.1250000 0.3000000), wk = 0.0031250 k( 260) = ( -0.5000000 0.1250000 0.4000000), wk = 0.0031250 k( 261) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0031250 k( 262) = ( -0.5000000 0.1250000 -0.4000000), wk = 0.0031250 k( 263) = ( -0.5000000 0.1250000 -0.3000000), wk = 0.0031250 k( 264) = ( -0.5000000 0.1250000 -0.2000000), wk = 0.0031250 k( 265) = ( -0.5000000 0.1250000 -0.1000000), wk = 0.0031250 k( 266) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0031250 k( 267) = ( -0.5000000 0.2500000 0.1000000), wk = 0.0031250 k( 268) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0031250 k( 269) = ( -0.5000000 0.2500000 0.3000000), wk = 0.0031250 k( 270) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0031250 k( 271) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0031250 k( 272) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0031250 k( 273) = ( -0.5000000 0.2500000 -0.3000000), wk = 0.0031250 k( 274) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0031250 k( 275) = ( -0.5000000 0.2500000 -0.1000000), wk = 0.0031250 k( 276) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0031250 k( 277) = ( -0.5000000 0.3750000 0.1000000), wk = 0.0031250 k( 278) = ( -0.5000000 0.3750000 0.2000000), wk = 0.0031250 k( 279) = ( -0.5000000 0.3750000 0.3000000), wk = 0.0031250 k( 280) = ( -0.5000000 0.3750000 0.4000000), wk = 0.0031250 k( 281) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0031250 k( 282) = ( -0.5000000 0.3750000 -0.4000000), wk = 0.0031250 k( 283) = ( -0.5000000 0.3750000 -0.3000000), wk = 0.0031250 k( 284) = ( -0.5000000 0.3750000 -0.2000000), wk = 0.0031250 k( 285) = ( -0.5000000 0.3750000 -0.1000000), wk = 0.0031250 k( 286) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0015625 k( 287) = ( -0.5000000 -0.5000000 0.1000000), wk = 0.0031250 k( 288) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0031250 k( 289) = ( -0.5000000 -0.5000000 0.3000000), wk = 0.0031250 k( 290) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0031250 k( 291) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0015625 Dense grid: 24585 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 10813 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 82, 30) NL pseudopotentials 0.04 Mb ( 41, 62) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 684) G-vector shells 0.00 Mb ( 331) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 82, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 62, 2, 30) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 21.99514, renormalised to 22.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 28.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 total cpu time spent up to now is 21.1 secs total energy = -139.76550953 Ry Harris-Foulkes estimate = -140.04700786 Ry estimated scf accuracy < 0.42560697 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-03, avg # of iterations = 6.4 total cpu time spent up to now is 37.5 secs total energy = -139.81514295 Ry Harris-Foulkes estimate = -140.06776091 Ry estimated scf accuracy < 0.52540910 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-03, avg # of iterations = 3.6 total cpu time spent up to now is 48.0 secs total energy = -139.93413703 Ry Harris-Foulkes estimate = -139.93496407 Ry estimated scf accuracy < 0.00457065 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.08E-05, avg # of iterations = 10.8 total cpu time spent up to now is 70.0 secs total energy = -139.95308814 Ry Harris-Foulkes estimate = -139.95824194 Ry estimated scf accuracy < 0.01471131 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 4.8 total cpu time spent up to now is 82.8 secs total energy = -139.95382138 Ry Harris-Foulkes estimate = -139.95448942 Ry estimated scf accuracy < 0.00130547 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-06, avg # of iterations = 6.2 total cpu time spent up to now is 98.7 secs total energy = -139.95430149 Ry Harris-Foulkes estimate = -139.95441104 Ry estimated scf accuracy < 0.00023339 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 2.6 total cpu time spent up to now is 107.5 secs total energy = -139.95432859 Ry Harris-Foulkes estimate = -139.95433605 Ry estimated scf accuracy < 0.00001538 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-08, avg # of iterations = 4.8 total cpu time spent up to now is 120.6 secs total energy = -139.95435444 Ry Harris-Foulkes estimate = -139.95435999 Ry estimated scf accuracy < 0.00001965 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-08, avg # of iterations = 1.0 total cpu time spent up to now is 127.5 secs total energy = -139.95435144 Ry Harris-Foulkes estimate = -139.95435505 Ry estimated scf accuracy < 0.00000750 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-08, avg # of iterations = 3.7 total cpu time spent up to now is 138.0 secs total energy = -139.95435474 Ry Harris-Foulkes estimate = -139.95435485 Ry estimated scf accuracy < 0.00000094 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-09, avg # of iterations = 3.1 total cpu time spent up to now is 147.0 secs total energy = -139.95435468 Ry Harris-Foulkes estimate = -139.95435484 Ry estimated scf accuracy < 0.00000068 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 1.5 total cpu time spent up to now is 154.2 secs total energy = -139.95435466 Ry Harris-Foulkes estimate = -139.95435471 Ry estimated scf accuracy < 0.00000027 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 2.4 total cpu time spent up to now is 161.9 secs total energy = -139.95435464 Ry Harris-Foulkes estimate = -139.95435468 Ry estimated scf accuracy < 0.00000011 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-10, avg # of iterations = 3.7 total cpu time spent up to now is 172.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1325 PWs) bands (ev): -31.5422 -31.5422 -15.6195 -15.6195 -12.7119 -12.7119 -12.3492 -12.3492 -12.3103 -12.3103 -5.1205 -5.1205 0.6336 0.6336 3.2202 3.2202 3.2450 3.2450 7.3850 7.3850 7.4050 7.4050 11.9100 11.9100 12.0142 12.0142 13.9612 13.9612 15.2744 15.2744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1548 ( 1347 PWs) bands (ev): -31.5366 -31.5366 -15.6537 -15.6537 -12.7048 -12.7048 -12.3431 -12.3431 -12.3042 -12.3042 -5.1449 -5.1449 0.6786 0.6786 2.9743 2.9743 3.1922 3.1922 7.2494 7.2494 7.6173 7.6173 12.3200 12.3200 12.3402 12.3402 14.2362 14.2362 15.0138 15.0138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3096 ( 1344 PWs) bands (ev): -31.5222 -31.5222 -15.7003 -15.7003 -12.7184 -12.7184 -12.3741 -12.3741 -12.2829 -12.2829 -5.1980 -5.1980 0.8118 0.8118 2.5249 2.5249 3.1037 3.1037 6.8919 6.8919 8.1606 8.1606 13.1144 13.1144 13.1281 13.1281 14.5263 14.5264 15.0314 15.0314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4644 ( 1352 PWs) bands (ev): -31.5051 -31.5051 -15.6763 -15.6763 -12.7722 -12.7722 -12.4254 -12.4254 -12.3550 -12.3550 -5.2439 -5.2439 1.0474 1.0474 2.2590 2.2590 3.0277 3.0277 6.4885 6.4885 8.6979 8.6979 13.6878 13.6878 14.1484 14.1484 14.3287 14.3287 15.0095 15.0095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6192 ( 1364 PWs) bands (ev): -31.4917 -31.4917 -15.5838 -15.5838 -12.8581 -12.8581 -12.5196 -12.5196 -12.4442 -12.4442 -5.2662 -5.2662 1.3592 1.3592 2.1650 2.1650 2.9887 2.9887 6.1880 6.1880 8.9545 8.9545 13.9240 13.9240 14.5918 14.5918 14.9906 14.9907 14.9990 14.9991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7740 ( 1338 PWs) bands (ev): -31.4866 -31.4866 -15.5267 -15.5267 -12.9157 -12.9157 -12.5787 -12.5787 -12.4634 -12.4634 -5.2713 -5.2713 1.5326 1.5326 2.1291 2.1291 2.9786 2.9786 6.0786 6.0786 9.0010 9.0010 13.9270 13.9270 14.8276 14.8276 14.9942 14.9942 15.3228 15.3228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1267 0.0967 ( 1350 PWs) bands (ev): -31.5368 -31.5368 -15.6532 -15.6532 -12.7025 -12.7025 -12.3403 -12.3403 -12.3048 -12.3048 -5.2170 -5.2170 0.8050 0.8050 3.0439 3.0439 3.1207 3.1207 7.4560 7.4560 7.5541 7.5541 12.1969 12.1969 12.3214 12.3214 14.1762 14.1762 15.0307 15.0307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1267 0.2515 ( 1356 PWs) bands (ev): -31.5259 -31.5259 -15.7075 -15.7075 -12.6995 -12.6995 -12.3516 -12.3516 -12.2787 -12.2787 -5.2596 -5.2596 0.8921 0.8921 2.6503 2.6503 3.0238 3.0238 7.2145 7.2145 7.9566 7.9566 12.8143 12.8143 13.0872 13.0872 14.5786 14.5786 14.7460 14.7461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1267 0.4063 ( 1360 PWs) bands (ev): -31.5103 -31.5103 -15.7174 -15.7174 -12.7349 -12.7349 -12.3948 -12.3948 -12.3023 -12.3023 -5.3053 -5.3053 1.0664 1.0664 2.3264 2.3264 2.9366 2.9366 6.8409 6.8409 8.5031 8.5031 13.6171 13.6171 13.8590 13.8590 14.2492 14.2492 14.9348 14.9348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1267 0.5611 ( 1363 PWs) bands (ev): -31.4960 -31.4960 -15.6456 -15.6456 -12.8077 -12.8077 -12.4627 -12.4627 -12.4043 -12.4043 -5.3301 -5.3301 1.3443 1.3443 2.2085 2.2085 2.8802 2.8802 6.5143 6.5143 8.8290 8.8290 14.0205 14.0206 14.3678 14.3682 14.6133 14.6135 14.9003 14.9003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1267 0.7159 ( 1360 PWs) bands (ev): -31.4881 -31.4881 -15.5626 -15.5626 -12.8884 -12.8884 -12.5489 -12.5489 -12.4435 -12.4435 -5.3365 -5.3365 1.5963 1.5963 2.1681 2.1681 2.8566 2.8566 6.3405 6.3405 8.9044 8.9044 14.0453 14.0453 14.7111 14.7111 14.8814 14.8814 15.0389 15.0389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1267-0.6772 ( 1363 PWs) bands (ev): -31.4893 -31.4893 -15.5774 -15.5774 -12.8730 -12.8730 -12.5347 -12.5347 -12.4388 -12.4388 -5.3359 -5.3359 1.5513 1.5513 2.1757 2.1757 2.8599 2.8599 6.3661 6.3661 8.8982 8.8982 14.0567 14.0567 14.6375 14.6375 14.8861 14.8861 14.9714 14.9714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1267-0.5224 ( 1364 PWs) bands (ev): -31.4991 -31.4991 -15.6692 -15.6692 -12.7864 -12.7864 -12.4401 -12.4401 -12.3814 -12.3814 -5.3261 -5.3261 1.2681 1.2681 2.2253 2.2253 2.8910 2.8910 6.5847 6.5847 8.7771 8.7771 13.9591 13.9591 14.3005 14.3008 14.4478 14.4478 14.9046 14.9046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1267-0.3676 ( 1360 PWs) bands (ev): -31.5143 -31.5143 -15.7229 -15.7229 -12.7223 -12.7223 -12.3825 -12.3825 -12.2857 -12.2857 -5.2954 -5.2954 1.0129 1.0129 2.3855 2.3855 2.9562 2.9562 6.9354 6.9354 8.3763 8.3763 13.4401 13.4401 13.6641 13.6641 14.2938 14.2938 14.9528 14.9528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1267-0.2128 ( 1353 PWs) bands (ev): -31.5293 -31.5293 -15.6946 -15.6946 -12.6972 -12.6972 -12.3441 -12.3441 -12.2865 -12.2865 -5.2472 -5.2472 0.8631 0.8631 2.7590 2.7590 3.0472 3.0472 7.2973 7.2973 7.8249 7.8249 12.6212 12.6212 12.8808 12.8808 14.5494 14.5495 14.7136 14.7136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1267-0.0580 ( 1349 PWs) bands (ev): -31.5381 -31.5381 -15.6439 -15.6439 -12.7055 -12.7055 -12.3440 -12.3440 -12.3052 -12.3052 -5.2111 -5.2111 0.7952 0.7952 3.0822 3.0822 3.1579 3.1579 7.4407 7.4407 7.5494 7.5494 12.1212 12.1212 12.2037 12.2037 14.1157 14.1158 15.0932 15.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2535 0.1935 ( 1357 PWs) bands (ev): -31.5235 -31.5235 -15.7322 -15.7322 -12.6853 -12.6853 -12.3392 -12.3392 -12.2664 -12.2664 -5.4345 -5.4345 1.2127 1.2127 2.6295 2.6295 2.8640 2.8640 7.6432 7.6432 7.9514 7.9514 12.6974 12.6974 13.3662 13.3662 14.2497 14.2497 14.5854 14.5855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2535 0.3483 ( 1360 PWs) bands (ev): -31.5122 -31.5122 -15.7721 -15.7721 -12.6933 -12.6933 -12.3593 -12.3593 -12.2496 -12.2496 -5.4711 -5.4711 1.3043 1.3043 2.3485 2.3485 2.7384 2.7384 7.4561 7.4561 8.3275 8.3275 13.3690 13.3690 13.9037 13.9037 14.1452 14.1452 14.5847 14.5847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2535 0.5031 ( 1363 PWs) bands (ev): -31.5004 -31.5004 -15.7347 -15.7347 -12.7428 -12.7428 -12.4068 -12.4068 -12.3158 -12.3158 -5.4902 -5.4902 1.4948 1.4948 2.2414 2.2414 2.6587 2.6587 7.1884 7.1884 8.6207 8.6207 13.8301 13.8301 14.0630 14.0630 14.4035 14.4036 14.6057 14.6057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2535 0.6579 ( 1363 PWs) bands (ev): -31.4923 -31.4923 -15.6491 -15.6491 -12.8221 -12.8221 -12.4823 -12.4823 -12.3804 -12.3804 -5.4907 -5.4907 1.7479 1.7479 2.2531 2.2531 2.6025 2.6025 7.0042 7.0042 8.6638 8.6638 14.2093 14.2093 14.2580 14.2580 14.4171 14.4171 14.5836 14.5836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2535 0.8127 ( 1358 PWs) bands (ev): -31.4906 -31.4906 -15.6222 -15.6222 -12.8499 -12.8499 -12.5052 -12.5052 -12.3908 -12.3908 -5.4894 -5.4894 1.8246 1.8246 2.2628 2.2628 2.5854 2.5854 6.9646 6.9646 8.6556 8.6556 14.2109 14.2109 14.3227 14.3227 14.4277 14.4277 14.5650 14.5650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2535-0.5805 ( 1363 PWs) bands (ev): -31.4957 -31.4957 -15.6920 -15.6920 -12.7813 -12.7813 -12.4437 -12.4437 -12.3564 -12.3564 -5.4918 -5.4918 1.6252 1.6252 2.2415 2.2415 2.6285 2.6285 7.0807 7.0807 8.6627 8.6627 14.0276 14.0276 14.1886 14.1886 14.5145 14.5145 14.5272 14.5272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2535-0.4257 ( 1361 PWs) bands (ev): -31.5061 -31.5061 -15.7639 -15.7639 -12.7131 -12.7131 -12.3797 -12.3797 -12.2730 -12.2730 -5.4836 -5.4836 1.3845 1.3845 2.2711 2.2711 2.6946 2.6946 7.3181 7.3181 8.5094 8.5094 13.6446 13.6446 13.9252 13.9252 14.2888 14.2888 14.6275 14.6275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2535-0.2709 ( 1356 PWs) bands (ev): -31.5182 -31.5182 -15.7593 -15.7593 -12.6840 -12.6840 -12.3447 -12.3447 -12.2514 -12.2514 -5.4537 -5.4537 1.2498 1.2498 2.4777 2.4777 2.7926 2.7926 7.5809 7.5809 8.1138 8.1138 13.0262 13.0262 13.7603 13.7603 14.1270 14.1270 14.5539 14.5539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2535-0.1161 ( 1357 PWs) bands (ev): -31.5274 -31.5274 -15.7028 -15.7028 -12.6943 -12.6943 -12.3452 -12.3452 -12.2767 -12.2767 -5.4180 -5.4180 1.1885 1.1885 2.7408 2.7408 2.9620 2.9620 7.5849 7.5849 7.9291 7.9291 12.4442 12.4442 12.9644 12.9644 14.3083 14.3083 14.5260 14.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2535 0.0387 ( 1354 PWs) bands (ev): -31.5295 -31.5295 -15.6838 -15.6838 -12.7030 -12.7030 -12.3534 -12.3534 -12.2792 -12.2792 -5.4084 -5.4084 1.1762 1.1762 2.7876 2.7876 3.0435 3.0435 7.5170 7.5170 7.9538 7.9538 12.3072 12.3072 12.7183 12.7183 14.3135 14.3136 14.4639 14.4639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3802 0.2902 ( 1366 PWs) bands (ev): -31.5102 -31.5102 -15.8083 -15.8083 -12.6749 -12.6749 -12.3455 -12.3455 -12.2164 -12.2164 -5.6345 -5.6345 1.6370 1.6370 2.2298 2.2298 2.6297 2.6297 7.9039 7.9039 8.3880 8.3880 13.2123 13.2123 13.4735 13.4735 13.9258 13.9258 14.4879 14.4879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3802 0.4450 ( 1366 PWs) bands (ev): -31.5035 -31.5035 -15.8100 -15.8100 -12.6913 -12.6913 -12.3648 -12.3648 -12.2293 -12.2293 -5.6485 -5.6485 1.7224 1.7224 2.1366 2.1366 2.5492 2.5492 7.8513 7.8513 8.5057 8.5057 13.3006 13.3006 13.6399 13.6399 14.0504 14.0504 14.4056 14.4056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3802 0.5998 ( 1357 PWs) bands (ev): -31.4984 -31.4984 -15.7414 -15.7414 -12.7482 -12.7482 -12.4170 -12.4170 -12.2908 -12.2908 -5.6413 -5.6413 1.9141 1.9141 2.1890 2.1890 2.5019 2.5019 7.7672 7.7672 8.4158 8.4158 13.5211 13.5211 13.7720 13.7720 14.1493 14.1493 14.4905 14.4905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3802 0.7546 ( 1357 PWs) bands (ev): -31.4963 -31.4963 -15.6862 -15.6862 -12.8001 -12.8001 -12.4576 -12.4576 -12.3165 -12.3165 -5.6325 -5.6325 2.0196 2.0196 2.3250 2.3250 2.4302 2.4302 7.7347 7.7347 8.3147 8.3147 13.6312 13.6312 13.8334 13.8334 14.0761 14.0761 14.3539 14.3539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3802 0.9094 ( 1358 PWs) bands (ev): -31.4975 -31.4975 -15.7219 -15.7219 -12.7656 -12.7656 -12.4318 -12.4318 -12.3015 -12.3015 -5.6383 -5.6383 1.9570 1.9570 2.2209 2.2209 2.4872 2.4872 7.7538 7.7538 8.3802 8.3802 13.5672 13.5672 13.7956 13.7956 14.1423 14.1423 14.5133 14.5133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3802-0.4837 ( 1358 PWs) bands (ev): -31.5020 -31.5020 -15.7975 -15.7975 -12.7021 -12.7021 -12.3749 -12.3749 -12.2443 -12.2443 -5.6482 -5.6482 1.7639 1.7639 2.1383 2.1383 2.5365 2.5365 7.8276 7.8276 8.5010 8.5010 13.3448 13.3448 13.6796 13.6796 14.0891 14.0892 14.4076 14.4076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3802-0.3289 ( 1363 PWs) bands (ev): -31.5085 -31.5085 -15.8164 -15.8164 -12.6749 -12.6749 -12.3470 -12.3470 -12.2119 -12.2119 -5.6402 -5.6402 1.6485 1.6485 2.1903 2.1903 2.6039 2.6039 7.9044 7.9044 8.4282 8.4282 13.2554 13.2554 13.4895 13.4895 13.9480 13.9480 14.4531 14.4531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3802-0.1741 ( 1362 PWs) bands (ev): -31.5146 -31.5146 -15.7646 -15.7646 -12.6902 -12.6902 -12.3560 -12.3560 -12.2402 -12.2402 -5.6137 -5.6137 1.6187 1.6187 2.3809 2.3809 2.7332 2.7332 7.8148 7.8148 8.3225 8.3225 12.9244 12.9244 13.5621 13.5621 13.7566 13.7566 14.4350 14.4350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3802-0.0193 ( 1362 PWs) bands (ev): -31.5175 -31.5175 -15.7191 -15.7191 -12.7177 -12.7177 -12.3783 -12.3783 -12.2535 -12.2535 -5.5959 -5.5959 1.6095 1.6095 2.4940 2.4940 2.8566 2.8566 7.6903 7.6903 8.3276 8.3276 12.6758 12.6758 13.2960 13.2960 13.6269 13.6269 14.3158 14.3158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3802 0.1354 ( 1361 PWs) bands (ev): -31.5157 -31.5157 -15.7486 -15.7486 -12.6987 -12.6987 -12.3631 -12.3631 -12.2461 -12.2461 -5.6072 -5.6072 1.6151 1.6151 2.4252 2.4252 2.7734 2.7734 7.7712 7.7712 8.3206 8.3206 12.8317 12.8317 13.5847 13.5847 13.6204 13.6204 14.3551 14.3551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5070-0.3870 ( 1352 PWs) bands (ev): -31.5046 -31.5046 -15.8390 -15.8390 -12.6720 -12.6720 -12.3481 -12.3481 -12.1944 -12.1944 -5.7133 -5.7133 1.9254 1.9254 1.9596 1.9596 2.5378 2.5378 8.0438 8.0438 8.5864 8.5864 13.0248 13.0248 13.4854 13.4854 13.9204 13.9204 14.3089 14.3089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5070-0.2322 ( 1364 PWs) bands (ev): -31.5050 -31.5050 -15.8003 -15.8003 -12.6939 -12.6939 -12.3673 -12.3673 -12.2266 -12.2266 -5.7018 -5.7018 1.9327 1.9327 2.0797 2.0797 2.5669 2.5669 8.0225 8.0225 8.4667 8.4667 13.1577 13.1577 13.4252 13.4252 13.8962 13.8962 14.4168 14.4168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5070-0.0774 ( 1357 PWs) bands (ev): -31.5055 -31.5055 -15.7346 -15.7346 -12.7423 -12.7423 -12.4070 -12.4070 -12.2587 -12.2587 -5.6834 -5.6834 1.9378 1.9378 2.2770 2.2770 2.6235 2.6235 7.9772 7.9772 8.3169 8.3169 13.2265 13.2265 13.3460 13.3460 13.7809 13.7809 14.2908 14.2908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0210 0.0967 ( 1350 PWs) bands (ev): -31.5368 -31.5368 -15.6532 -15.6532 -12.7025 -12.7025 -12.3403 -12.3403 -12.3048 -12.3048 -5.2170 -5.2170 0.8050 0.8050 3.0439 3.0439 3.1207 3.1207 7.4560 7.4560 7.5541 7.5541 12.1969 12.1969 12.3214 12.3214 14.1762 14.1762 15.0308 15.0308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0210 0.2515 ( 1356 PWs) bands (ev): -31.5259 -31.5259 -15.7075 -15.7075 -12.6995 -12.6995 -12.3516 -12.3516 -12.2787 -12.2787 -5.2596 -5.2596 0.8921 0.8921 2.6503 2.6503 3.0238 3.0238 7.2145 7.2145 7.9566 7.9566 12.8143 12.8143 13.0872 13.0872 14.5786 14.5786 14.7460 14.7460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0210 0.4063 ( 1360 PWs) bands (ev): -31.5103 -31.5103 -15.7174 -15.7174 -12.7349 -12.7349 -12.3948 -12.3948 -12.3023 -12.3023 -5.3053 -5.3053 1.0664 1.0664 2.3264 2.3264 2.9366 2.9366 6.8409 6.8409 8.5031 8.5031 13.6171 13.6172 13.8590 13.8590 14.2492 14.2492 14.9348 14.9350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0210 0.5611 ( 1363 PWs) bands (ev): -31.4960 -31.4960 -15.6456 -15.6456 -12.8077 -12.8077 -12.4627 -12.4627 -12.4043 -12.4043 -5.3301 -5.3301 1.3443 1.3443 2.2085 2.2085 2.8802 2.8802 6.5143 6.5143 8.8290 8.8290 14.0205 14.0205 14.3678 14.3679 14.6134 14.6134 14.9003 14.9003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0210 0.7159 ( 1360 PWs) bands (ev): -31.4881 -31.4881 -15.5626 -15.5626 -12.8884 -12.8884 -12.5489 -12.5489 -12.4435 -12.4435 -5.3365 -5.3365 1.5963 1.5963 2.1681 2.1681 2.8566 2.8566 6.3405 6.3405 8.9044 8.9044 14.0453 14.0453 14.7111 14.7111 14.8814 14.8814 15.0389 15.0390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0210-0.6772 ( 1363 PWs) bands (ev): -31.4893 -31.4893 -15.5774 -15.5774 -12.8730 -12.8730 -12.5347 -12.5347 -12.4388 -12.4388 -5.3359 -5.3359 1.5513 1.5513 2.1757 2.1757 2.8599 2.8599 6.3661 6.3661 8.8982 8.8982 14.0567 14.0567 14.6375 14.6375 14.8861 14.8861 14.9714 14.9714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0210-0.5224 ( 1364 PWs) bands (ev): -31.4991 -31.4991 -15.6692 -15.6692 -12.7864 -12.7864 -12.4401 -12.4401 -12.3814 -12.3814 -5.3261 -5.3261 1.2681 1.2681 2.2253 2.2253 2.8910 2.8910 6.5847 6.5847 8.7771 8.7771 13.9591 13.9591 14.3005 14.3005 14.4478 14.4478 14.9046 14.9046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0210-0.3676 ( 1360 PWs) bands (ev): -31.5143 -31.5143 -15.7229 -15.7229 -12.7223 -12.7223 -12.3825 -12.3825 -12.2857 -12.2857 -5.2954 -5.2954 1.0129 1.0129 2.3855 2.3855 2.9562 2.9562 6.9354 6.9354 8.3763 8.3763 13.4401 13.4401 13.6641 13.6641 14.2938 14.2938 14.9528 14.9528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0210-0.2128 ( 1353 PWs) bands (ev): -31.5293 -31.5293 -15.6946 -15.6946 -12.6972 -12.6972 -12.3441 -12.3441 -12.2865 -12.2865 -5.2472 -5.2472 0.8631 0.8631 2.7590 2.7590 3.0472 3.0472 7.2973 7.2973 7.8249 7.8249 12.6212 12.6212 12.8808 12.8808 14.5494 14.5494 14.7136 14.7136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0210-0.0580 ( 1349 PWs) bands (ev): -31.5381 -31.5381 -15.6439 -15.6439 -12.7055 -12.7055 -12.3440 -12.3440 -12.3052 -12.3052 -5.2111 -5.2111 0.7952 0.7952 3.0822 3.0822 3.1579 3.1579 7.4407 7.4407 7.5494 7.5494 12.1212 12.1212 12.2037 12.2037 14.1157 14.1158 15.0933 15.0934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1058 0.1935 ( 1353 PWs) bands (ev): -31.5297 -31.5297 -15.6812 -15.6812 -12.7043 -12.7043 -12.3547 -12.3547 -12.2793 -12.2793 -5.4071 -5.4071 1.1747 1.1747 2.7929 2.7929 3.0556 3.0556 7.5073 7.5073 7.9580 7.9580 12.2896 12.2896 12.6853 12.6853 14.3125 14.3125 14.4576 14.4576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1058 0.3483 ( 1363 PWs) bands (ev): -31.5153 -31.5153 -15.7190 -15.7190 -12.7252 -12.7252 -12.3836 -12.3836 -12.2660 -12.2660 -5.4362 -5.4362 1.2737 1.2737 2.4178 2.4178 2.9369 2.9369 7.1736 7.1736 8.3662 8.3662 13.2336 13.2336 13.3797 13.3797 14.1271 14.1271 14.4490 14.4490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1058 0.5031 ( 1365 PWs) bands (ev): -31.4998 -31.4998 -15.6777 -15.6777 -12.7842 -12.7842 -12.4452 -12.4452 -12.3372 -12.3372 -5.4476 -5.4476 1.4647 1.4647 2.2559 2.2559 2.8387 2.8387 6.8369 6.8369 8.6093 8.6093 13.8206 13.8206 14.0936 14.0936 14.3069 14.3069 14.4840 14.4840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1058 0.6579 ( 1370 PWs) bands (ev): -31.4892 -31.4892 -15.5866 -15.5866 -12.8678 -12.8678 -12.5464 -12.5464 -12.3942 -12.3942 -5.4429 -5.4429 1.7139 1.7139 2.2173 2.2173 2.7859 2.7859 6.6142 6.6142 8.6182 8.6182 13.9520 13.9520 14.3339 14.3339 14.5750 14.5750 14.8645 14.8645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1058 0.8127 ( 1358 PWs) bands (ev): -31.4869 -31.4869 -15.5579 -15.5579 -12.8968 -12.8968 -12.5746 -12.5746 -12.4035 -12.4035 -5.4404 -5.4404 1.7921 1.7921 2.2064 2.2064 2.7760 2.7760 6.5667 6.5667 8.6036 8.6036 13.9291 13.9291 14.3873 14.3873 14.6538 14.6538 14.8708 14.8710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1058-0.5805 ( 1373 PWs) bands (ev): -31.4937 -31.4937 -15.6321 -15.6321 -12.8253 -12.8253 -12.4967 -12.4967 -12.3734 -12.3734 -5.4461 -5.4461 1.5924 1.5924 2.2314 2.2314 2.8065 2.8065 6.7062 6.7062 8.6305 8.6305 13.9375 13.9375 14.2059 14.2059 14.5141 14.5141 14.7473 14.7473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1058-0.4257 ( 1367 PWs) bands (ev): -31.5073 -31.5073 -15.7091 -15.7091 -12.7505 -12.7505 -12.4086 -12.4086 -12.2938 -12.2938 -5.4447 -5.4447 1.3555 1.3555 2.3108 2.3108 2.8827 2.8827 6.9971 6.9971 8.5238 8.5238 13.6286 13.6286 13.7796 13.7796 14.0593 14.0593 14.4590 14.4590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1058-0.2709 ( 1357 PWs) bands (ev): -31.5230 -31.5230 -15.7074 -15.7074 -12.7096 -12.7096 -12.3656 -12.3656 -12.2639 -12.2639 -5.4227 -5.4227 1.2156 1.2156 2.5850 2.5850 2.9970 2.9970 7.3500 7.3500 8.1624 8.1624 12.7216 12.7216 13.0601 13.0601 14.2572 14.2573 14.4963 14.4963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1058-0.1161 ( 1353 PWs) bands (ev): -31.5347 -31.5347 -15.6523 -15.6523 -12.7075 -12.7075 -12.3535 -12.3535 -12.2944 -12.2944 -5.3933 -5.3933 1.1476 1.1476 2.9908 2.9908 3.1036 3.1036 7.6260 7.6260 7.7979 7.7979 11.9766 11.9766 12.3274 12.3274 14.1709 14.1709 14.3476 14.3476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1058 0.0387 ( 1357 PWs) bands (ev): -31.5373 -31.5373 -15.6336 -15.6336 -12.7127 -12.7127 -12.3579 -12.3579 -12.3000 -12.3000 -5.3852 -5.3852 1.1338 1.1338 3.1080 3.1080 3.1363 3.1363 7.6863 7.6863 7.7152 7.7152 11.8119 11.8119 12.1042 12.1042 14.0397 14.0397 14.3483 14.3483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2325 0.2902 ( 1364 PWs) bands (ev): -31.5166 -31.5166 -15.7347 -15.7347 -12.7072 -12.7072 -12.3701 -12.3701 -12.2501 -12.2501 -5.6018 -5.6018 1.6123 1.6123 2.4595 2.4595 2.8110 2.8110 7.7328 7.7328 8.3227 8.3227 12.7562 12.7562 13.4694 13.4694 13.6097 13.6097 14.3256 14.3256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2325 0.4450 ( 1365 PWs) bands (ev): -31.5033 -31.5033 -15.7311 -15.7311 -12.7448 -12.7448 -12.4083 -12.4083 -12.2756 -12.2756 -5.6009 -5.6009 1.6991 1.6991 2.2754 2.2754 2.6830 2.6830 7.4550 7.4550 8.4157 8.4157 13.5793 13.5793 13.7205 13.7205 13.9394 13.9394 14.3305 14.3305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2325 0.5998 ( 1363 PWs) bands (ev): -31.4925 -31.4925 -15.6547 -15.6547 -12.8155 -12.8155 -12.4936 -12.4936 -12.3375 -12.3375 -5.5813 -5.5813 1.8745 1.8745 2.2744 2.2744 2.5940 2.5940 7.2345 7.2345 8.2807 8.2807 13.7159 13.7159 14.1179 14.1179 14.3607 14.3607 14.6418 14.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2325 0.7546 ( 1366 PWs) bands (ev): -31.4878 -31.4878 -15.5938 -15.5938 -12.8739 -12.8739 -12.5556 -12.5556 -12.3581 -12.3581 -5.5670 -5.5670 1.9954 1.9954 2.3135 2.3135 2.5510 2.5510 7.1405 7.1405 8.1725 8.1725 13.7690 13.7690 14.0594 14.0594 14.6015 14.6015 14.6604 14.6604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2325 0.9094 ( 1368 PWs) bands (ev): -31.4907 -31.4907 -15.6332 -15.6332 -12.8353 -12.8353 -12.5167 -12.5167 -12.3463 -12.3463 -5.5761 -5.5761 1.9186 1.9186 2.2859 2.2859 2.5784 2.5784 7.1975 7.1975 8.2411 8.2411 13.7384 13.7384 14.1306 14.1306 14.4120 14.4120 14.6726 14.6726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2325-0.4837 ( 1364 PWs) bands (ev): -31.5002 -31.5002 -15.7168 -15.7168 -12.7599 -12.7599 -12.4247 -12.4247 -12.2932 -12.2932 -5.5971 -5.5971 1.7366 1.7366 2.2635 2.2635 2.6566 2.6566 7.3910 7.3910 8.3959 8.3959 13.6153 13.6153 13.8528 13.8528 14.1252 14.1252 14.3491 14.3491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2325-0.3289 ( 1360 PWs) bands (ev): -31.5133 -31.5133 -15.7418 -15.7418 -12.7129 -12.7129 -12.3767 -12.3767 -12.2474 -12.2474 -5.6038 -5.6038 1.6263 1.6263 2.3908 2.3908 2.7766 2.7766 7.6635 7.6635 8.3703 8.3703 13.0054 13.0054 13.5685 13.5685 13.6166 13.6166 14.2935 14.2935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2325-0.1741 ( 1366 PWs) bands (ev): -31.5251 -31.5251 -15.6937 -15.6937 -12.7049 -12.7049 -12.3595 -12.3595 -12.2805 -12.2805 -5.5906 -5.5906 1.5853 1.5853 2.7233 2.7233 2.9115 2.9115 7.9124 7.9124 8.1473 8.1473 12.1148 12.1148 12.9617 12.9617 13.6636 13.6636 14.4799 14.4799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2325-0.0193 ( 1366 PWs) bands (ev): -31.5306 -31.5306 -15.6499 -15.6499 -12.7176 -12.7176 -12.3660 -12.3660 -12.3043 -12.3043 -5.5791 -5.5791 1.5708 1.5708 2.9414 2.9414 3.0126 3.0126 7.9753 7.9753 8.0647 8.0647 11.7081 11.7081 12.4512 12.4512 13.6850 13.6850 14.1980 14.1980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2325 0.1354 ( 1366 PWs) bands (ev): -31.5272 -31.5272 -15.6784 -15.6784 -12.7081 -12.7081 -12.3598 -12.3598 -12.2907 -12.2907 -5.5865 -5.5865 1.5795 1.5795 2.8086 2.8086 2.9412 2.9412 7.9540 7.9540 8.0989 8.0989 11.9567 11.9567 12.7821 12.7821 13.6735 13.6735 14.3703 14.3703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3593 0.3870 ( 1362 PWs) bands (ev): -31.5051 -31.5051 -15.7825 -15.7825 -12.7055 -12.7055 -12.3775 -12.3775 -12.2377 -12.2377 -5.6967 -5.6967 1.9341 1.9341 2.1350 2.1350 2.5810 2.5810 8.0114 8.0114 8.4201 8.4201 13.2008 13.2008 13.3922 13.3922 13.8853 13.8853 14.4788 14.4788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3593 0.5418 ( 1358 PWs) bands (ev): -31.4971 -31.4971 -15.7367 -15.7367 -12.7495 -12.7495 -12.4212 -12.4212 -12.2890 -12.2890 -5.6672 -5.6672 1.9956 1.9956 2.1480 2.1480 2.5068 2.5068 7.8509 7.8509 8.1194 8.1194 13.4065 13.4065 13.9051 13.9051 14.3266 14.3266 14.4519 14.4519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3593 0.6966 ( 1366 PWs) bands (ev): -31.4926 -31.4926 -15.6639 -15.6639 -12.8138 -12.8138 -12.4884 -12.4884 -12.3207 -12.3207 -5.6374 -5.6374 2.0214 2.0214 2.2979 2.2979 2.4855 2.4855 7.7318 7.7318 7.8782 7.8782 13.5118 13.5118 14.1485 14.1485 14.3239 14.3239 14.5299 14.5299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3593-0.2322 ( 1359 PWs) bands (ev): -31.5137 -31.5137 -15.7494 -15.7494 -12.7015 -12.7015 -12.3672 -12.3672 -12.2593 -12.2593 -5.7033 -5.7033 1.9228 1.9228 2.3464 2.3464 2.7039 2.7039 8.1613 8.1613 8.4867 8.4867 12.5133 12.5133 13.2800 13.2800 13.7555 13.7555 14.5014 14.5014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3593-0.0774 ( 1368 PWs) bands (ev): -31.5194 -31.5194 -15.6879 -15.6879 -12.7255 -12.7255 -12.3849 -12.3849 -12.2969 -12.2969 -5.6963 -5.6963 1.9267 1.9267 2.6112 2.6112 2.8183 2.8183 8.2390 8.2390 8.4274 8.4274 11.9513 11.9513 13.1966 13.1966 13.3554 13.3554 14.4511 14.4511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5279-0.2902 ( 1358 PWs) bands (ev): -31.5020 -31.5020 -15.7975 -15.7975 -12.7021 -12.7021 -12.3749 -12.3749 -12.2443 -12.2443 -5.6482 -5.6482 1.7639 1.7639 2.1383 2.1383 2.5365 2.5365 7.8276 7.8276 8.5010 8.5010 13.3448 13.3448 13.6796 13.6796 14.0891 14.0892 14.4076 14.4076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5279-0.1354 ( 1364 PWs) bands (ev): -31.5004 -31.5004 -15.7319 -15.7319 -12.7472 -12.7472 -12.4141 -12.4141 -12.2883 -12.2883 -5.6050 -5.6050 1.7396 1.7396 2.2458 2.2458 2.6266 2.6266 7.4540 7.4540 8.4072 8.4072 13.5875 13.5875 13.8396 13.8396 14.1606 14.1606 14.4367 14.4368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5279 0.0193 ( 1359 PWs) bands (ev): -31.5000 -31.5000 -15.6999 -15.6999 -12.7752 -12.7752 -12.4366 -12.4366 -12.2972 -12.2972 -5.5886 -5.5886 1.7336 1.7336 2.2808 2.2808 2.6935 2.6935 7.3257 7.3257 8.3850 8.3850 13.6408 13.6408 13.8335 13.8335 14.0781 14.0781 14.2866 14.2866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5279 0.1741 ( 1366 PWs) bands (ev): -31.5007 -31.5007 -15.7492 -15.7492 -12.7337 -12.7337 -12.4021 -12.4021 -12.2809 -12.2809 -5.6147 -5.6147 1.7435 1.7435 2.2222 2.2222 2.5957 2.5957 7.5340 7.5340 8.4227 8.4227 13.5468 13.5468 13.8101 13.8101 14.1764 14.1764 14.5389 14.5389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5279 0.3289 ( 1360 PWs) bands (ev): -31.5026 -31.5026 -15.8071 -15.8071 -12.6968 -12.6968 -12.3711 -12.3711 -12.2328 -12.2328 -5.6587 -5.6587 1.7769 1.7769 2.1178 2.1178 2.5320 2.5320 7.9223 7.9223 8.5383 8.5383 13.2655 13.2655 13.6197 13.6197 14.0341 14.0341 14.3830 14.3830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5279-1.0642 ( 1364 PWs) bands (ev): -31.5055 -31.5055 -15.7942 -15.7942 -12.7027 -12.7027 -12.3755 -12.3755 -12.2363 -12.2363 -5.6861 -5.6861 1.9037 1.9037 2.1198 2.1198 2.5691 2.5691 8.1807 8.1807 8.6727 8.6727 12.9646 12.9646 13.3181 13.3181 13.9293 13.9293 14.3953 14.3953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5279-0.9094 ( 1365 PWs) bands (ev): -31.5083 -31.5083 -15.7250 -15.7250 -12.7408 -12.7408 -12.4148 -12.4148 -12.2787 -12.2787 -5.6906 -5.6906 2.0487 2.0487 2.2850 2.2850 2.6277 2.6277 8.3259 8.3259 8.6214 8.6214 12.4844 12.4844 13.3707 13.3707 13.8859 13.8859 14.4652 14.4652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5279-0.7546 ( 1371 PWs) bands (ev): -31.5092 -31.5092 -15.6920 -15.6920 -12.7627 -12.7627 -12.4394 -12.4394 -12.2891 -12.2891 -5.6893 -5.6893 2.0774 2.0774 2.4059 2.4059 2.6370 2.6370 8.4165 8.4165 8.5274 8.5274 12.3027 12.3027 13.4058 13.4058 13.7165 13.7165 14.3004 14.3004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5279-0.5998 ( 1369 PWs) bands (ev): -31.5077 -31.5077 -15.7430 -15.7430 -12.7300 -12.7300 -12.4025 -12.4025 -12.2706 -12.2706 -5.6908 -5.6908 2.0259 2.0259 2.2290 2.2290 2.6166 2.6166 8.2919 8.2919 8.6506 8.6506 12.5947 12.5947 13.3449 13.3449 13.9231 13.9231 14.5311 14.5317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5279-0.4450 ( 1366 PWs) bands (ev): -31.5048 -31.5048 -15.8051 -15.8051 -12.6975 -12.6975 -12.3715 -12.3715 -12.2276 -12.2276 -5.6818 -5.6818 1.8599 1.8599 2.1064 2.1064 2.5540 2.5540 8.1333 8.1333 8.6516 8.6516 13.0548 13.0548 13.3718 13.3718 13.9339 13.9339 14.3760 14.3760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4012-0.1935 ( 1361 PWs) bands (ev): -31.5091 -31.5091 -15.7708 -15.7708 -12.7020 -12.7020 -12.3688 -12.3688 -12.2581 -12.2581 -5.4781 -5.4781 1.3407 1.3407 2.3030 2.3030 2.7153 2.7153 7.3872 7.3872 8.4258 8.4258 13.5207 13.5207 13.8998 13.8998 14.2214 14.2214 14.6110 14.6110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4012-0.0387 ( 1364 PWs) bands (ev): -31.5111 -31.5111 -15.7196 -15.7196 -12.7346 -12.7346 -12.3936 -12.3936 -12.2763 -12.2763 -5.4428 -5.4428 1.3124 1.3124 2.3547 2.3547 2.8984 2.8984 7.0974 7.0974 8.4517 8.4517 13.4828 13.4828 13.5712 13.5712 14.0753 14.0753 14.4526 14.4526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4012 0.1161 ( 1363 PWs) bands (ev): -31.5104 -31.5104 -15.7397 -15.7397 -12.7201 -12.7201 -12.3829 -12.3829 -12.2714 -12.2714 -5.4556 -5.4556 1.3219 1.3219 2.3377 2.3377 2.8245 2.8245 7.1994 7.1994 8.4410 8.4410 13.4923 13.4923 13.8110 13.8110 14.0542 14.0542 14.4762 14.4763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4012 0.2709 ( 1366 PWs) bands (ev): -31.5074 -31.5074 -15.7999 -15.7999 -12.6912 -12.6912 -12.3620 -12.3620 -12.2374 -12.2374 -5.5051 -5.5051 1.3705 1.3705 2.2544 2.2544 2.6212 2.6212 7.6196 7.6196 8.4217 8.4217 13.5044 13.5044 13.8218 13.8218 14.3297 14.3297 14.5693 14.5693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4012 0.4257 ( 1365 PWs) bands (ev): -31.5038 -31.5038 -15.8096 -15.8096 -12.7040 -12.7040 -12.3773 -12.3773 -12.2284 -12.2284 -5.5524 -5.5524 1.4953 1.4953 2.1932 2.1932 2.5424 2.5424 7.9274 7.9274 8.5666 8.5666 13.3375 13.3375 13.6835 13.6835 14.3304 14.3304 14.4542 14.4542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4012-0.9675 ( 1365 PWs) bands (ev): -31.5012 -31.5012 -15.7449 -15.7449 -12.7534 -12.7534 -12.4318 -12.4318 -12.2779 -12.2779 -5.5750 -5.5750 1.7399 1.7399 2.2460 2.2460 2.5271 2.5271 7.9392 7.9392 8.7529 8.7529 13.1400 13.1400 13.7105 13.7105 14.2989 14.2989 14.5404 14.5404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4012-0.8127 ( 1363 PWs) bands (ev): -31.5001 -31.5001 -15.6812 -15.6812 -12.8028 -12.8028 -12.4880 -12.4880 -12.3033 -12.3033 -5.5797 -5.5797 1.9286 1.9286 2.3767 2.3767 2.4609 2.4609 7.9172 7.9172 8.7803 8.7803 12.9355 12.9355 13.8619 13.8619 14.1860 14.1860 14.4803 14.4803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4012-0.6579 ( 1368 PWs) bands (ev): -31.5005 -31.5005 -15.7058 -15.7058 -12.7828 -12.7828 -12.4664 -12.4664 -12.2955 -12.2955 -5.5786 -5.5786 1.8596 1.8596 2.3057 2.3057 2.5050 2.5050 7.9254 7.9254 8.7771 8.7771 13.0131 13.0131 13.8073 13.8073 14.2558 14.2558 14.6077 14.6077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4012-0.5031 ( 1361 PWs) bands (ev): -31.5023 -31.5023 -15.7838 -15.7838 -12.7253 -12.7253 -12.3992 -12.3992 -12.2517 -12.2517 -5.5669 -5.5669 1.6071 1.6071 2.2069 2.2069 2.5347 2.5347 7.9488 7.9488 8.6827 8.6827 13.2591 13.2591 13.6497 13.6497 14.3180 14.3180 14.4702 14.4702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4012-0.3483 ( 1368 PWs) bands (ev): -31.5056 -31.5056 -15.8150 -15.8150 -12.6921 -12.6921 -12.3652 -12.3652 -12.2231 -12.2231 -5.5312 -5.5312 1.4182 1.4182 2.2107 2.2107 2.5660 2.5660 7.8231 7.8231 8.4616 8.4616 13.4234 13.4234 13.7520 13.7520 14.3393 14.3393 14.4885 14.4885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2744-0.0967 ( 1357 PWs) bands (ev): -31.5222 -31.5222 -15.7172 -15.7172 -12.7045 -12.7045 -12.3608 -12.3608 -12.2747 -12.2747 -5.2721 -5.2721 0.9263 0.9263 2.5491 2.5491 3.0004 3.0004 7.1247 7.1247 8.0968 8.0968 13.0226 13.0226 13.2862 13.2862 14.4668 14.4668 14.9282 14.9283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2744 0.0580 ( 1356 PWs) bands (ev): -31.5231 -31.5231 -15.7076 -15.7076 -12.7098 -12.7098 -12.3652 -12.3652 -12.2759 -12.2759 -5.2650 -5.2650 0.9180 0.9180 2.5595 2.5595 3.0487 3.0487 7.0708 7.0708 8.1120 8.1120 12.9826 12.9826 13.1436 13.1436 14.4991 14.4991 14.9089 14.9089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2744 0.2128 ( 1360 PWs) bands (ev): -31.5177 -31.5177 -15.7600 -15.7600 -12.6886 -12.6886 -12.3494 -12.3494 -12.2597 -12.2597 -5.3091 -5.3091 0.9756 0.9756 2.4772 2.4772 2.7973 2.7973 7.3958 7.3958 8.0416 8.0416 13.2484 13.2484 13.9808 13.9809 14.3156 14.3156 14.8438 14.8438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2744 0.3676 ( 1361 PWs) bands (ev): -31.5088 -31.5088 -15.7916 -15.7916 -12.7001 -12.7001 -12.3697 -12.3697 -12.2436 -12.2436 -5.3698 -5.3698 1.1094 1.1094 2.3078 2.3078 2.6410 2.6410 7.5308 7.5308 8.3095 8.3095 13.5718 13.5718 13.9742 13.9742 14.6732 14.6732 14.9794 14.9795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2744 0.5224 ( 1366 PWs) bands (ev): -31.5001 -31.5001 -15.7439 -15.7439 -12.7526 -12.7526 -12.4254 -12.4254 -12.3015 -12.3015 -5.4122 -5.4122 1.3592 1.3592 2.2460 2.2460 2.5951 2.5951 7.3429 7.3429 8.7687 8.7687 13.6990 13.6990 14.0194 14.0194 14.6266 14.6266 14.9652 14.9652 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2744-0.8707 ( 1368 PWs) bands (ev): -31.4947 -31.4947 -15.6598 -15.6598 -12.8248 -12.8248 -12.5049 -12.5049 -12.3515 -12.3515 -5.4292 -5.4292 1.6433 1.6433 2.2749 2.2749 2.5608 2.5608 7.1977 7.1977 8.9513 8.9513 13.6895 13.6895 14.2900 14.2900 14.5218 14.5218 14.7319 14.7320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2744-0.7159 ( 1368 PWs) bands (ev): -31.4940 -31.4940 -15.6463 -15.6463 -12.8374 -12.8374 -12.5170 -12.5170 -12.3564 -12.3564 -5.4307 -5.4307 1.6873 1.6873 2.2824 2.2824 2.5531 2.5531 7.1800 7.1800 8.9645 8.9645 13.6808 13.6808 14.3240 14.3240 14.4572 14.4572 14.7704 14.7704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2744-0.5611 ( 1364 PWs) bands (ev): -31.4984 -31.4984 -15.7223 -15.7223 -12.7706 -12.7706 -12.4458 -12.4458 -12.3187 -12.3187 -5.4185 -5.4185 1.4359 1.4359 2.2495 2.2495 2.5872 2.5872 7.2973 7.2973 8.8403 8.8403 13.7075 13.7075 14.0834 14.0834 14.6335 14.6335 14.8587 14.8587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2744-0.4063 ( 1363 PWs) bands (ev): -31.5065 -31.5065 -15.7873 -15.7873 -12.7098 -12.7098 -12.3801 -12.3801 -12.2519 -12.2519 -5.3829 -5.3829 1.1602 1.1602 2.2780 2.2780 2.6248 2.6248 7.4909 7.4909 8.4402 8.4402 13.6207 13.6207 13.9497 13.9497 14.6503 14.6503 15.0391 15.0391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2744-0.2515 ( 1360 PWs) bands (ev): -31.5157 -31.5157 -15.7735 -15.7735 -12.6871 -12.6871 -12.3506 -12.3506 -12.2515 -12.2515 -5.3244 -5.3244 1.0005 1.0005 2.4371 2.4371 2.7394 2.7394 7.4850 7.4850 8.0490 8.0490 13.3395 13.3395 14.1190 14.1191 14.3951 14.3951 14.7907 14.7920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.1477-0.0000 ( 1353 PWs) bands (ev): -31.5337 -31.5337 -15.6681 -15.6681 -12.7045 -12.7045 -12.3474 -12.3474 -12.2963 -12.2963 -5.1569 -5.1569 0.7035 0.7035 2.8593 2.8593 3.1718 3.1718 7.1739 7.1739 7.7330 7.7330 12.4837 12.4837 12.5342 12.5342 14.3943 14.3943 14.8912 14.8913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.1477 0.1548 ( 1357 PWs) bands (ev): -31.5292 -31.5292 -15.7028 -15.7028 -12.6919 -12.6919 -12.3341 -12.3341 -12.2941 -12.2941 -5.1840 -5.1840 0.7449 0.7449 2.7836 2.7836 2.9875 2.9875 7.3440 7.3440 7.6804 7.6804 12.7271 12.7271 13.0300 13.0300 14.5626 14.5626 14.7072 14.7072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.1477 0.3096 ( 1359 PWs) bands (ev): -31.5177 -31.5177 -15.7508 -15.7508 -12.6962 -12.6962 -12.3573 -12.3573 -12.2681 -12.2681 -5.2435 -5.2435 0.8692 0.8692 2.4717 2.4717 2.8406 2.8406 7.2327 7.2327 8.0795 8.0795 13.3150 13.3150 13.9672 13.9672 14.3249 14.3249 14.8985 14.8985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.1477 0.4644 ( 1368 PWs) bands (ev): -31.5041 -31.5041 -15.7299 -15.7299 -12.7425 -12.7425 -12.4053 -12.4053 -12.3228 -12.3228 -5.2962 -5.2962 1.0982 1.0982 2.2615 2.2615 2.7838 2.7838 6.9057 6.9057 8.6628 8.6628 13.8867 13.8867 14.1739 14.1739 14.5292 14.5293 14.8112 14.8112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.1477 0.6192 ( 1367 PWs) bands (ev): -31.4936 -31.4936 -15.6426 -15.6426 -12.8227 -12.8227 -12.4834 -12.4834 -12.4089 -12.4089 -5.3235 -5.3235 1.4106 1.4106 2.2068 2.2068 2.7562 2.7562 6.6494 6.6494 8.9670 8.9670 14.2306 14.2306 14.4625 14.4625 14.5144 14.5144 14.7964 14.7964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.1477-0.7740 ( 1350 PWs) bands (ev): -31.4897 -31.4897 -15.5887 -15.5887 -12.8763 -12.8763 -12.5341 -12.5341 -12.4300 -12.4300 -5.3305 -5.3305 1.5838 1.5838 2.1914 2.1914 2.7458 2.7458 6.5548 6.5548 9.0300 9.0300 14.2758 14.2758 14.4475 14.4475 14.6900 14.6900 14.8288 14.8288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0419 0.1935 ( 1357 PWs) bands (ev): -31.5235 -31.5235 -15.7322 -15.7322 -12.6853 -12.6853 -12.3392 -12.3392 -12.2664 -12.2664 -5.4345 -5.4345 1.2127 1.2127 2.6295 2.6295 2.8640 2.8640 7.6432 7.6432 7.9514 7.9514 12.6974 12.6974 13.3662 13.3662 14.2497 14.2497 14.5854 14.5854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0419 0.3483 ( 1360 PWs) bands (ev): -31.5122 -31.5122 -15.7721 -15.7721 -12.6933 -12.6933 -12.3593 -12.3593 -12.2496 -12.2496 -5.4711 -5.4711 1.3043 1.3043 2.3485 2.3485 2.7384 2.7384 7.4561 7.4561 8.3275 8.3275 13.3690 13.3690 13.9037 13.9037 14.1452 14.1452 14.5847 14.5847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0419 0.5031 ( 1363 PWs) bands (ev): -31.5004 -31.5004 -15.7347 -15.7347 -12.7428 -12.7428 -12.4068 -12.4068 -12.3158 -12.3158 -5.4902 -5.4902 1.4948 1.4948 2.2414 2.2414 2.6587 2.6587 7.1884 7.1884 8.6207 8.6207 13.8301 13.8301 14.0630 14.0630 14.4035 14.4035 14.6057 14.6057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0419 0.6579 ( 1363 PWs) bands (ev): -31.4923 -31.4923 -15.6491 -15.6491 -12.8221 -12.8221 -12.4823 -12.4823 -12.3804 -12.3804 -5.4907 -5.4907 1.7479 1.7479 2.2531 2.2531 2.6025 2.6025 7.0042 7.0042 8.6638 8.6638 14.2093 14.2093 14.2580 14.2580 14.4171 14.4171 14.5836 14.5836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0419 0.8127 ( 1358 PWs) bands (ev): -31.4906 -31.4906 -15.6222 -15.6222 -12.8499 -12.8499 -12.5052 -12.5052 -12.3908 -12.3908 -5.4894 -5.4894 1.8246 1.8246 2.2628 2.2628 2.5854 2.5854 6.9646 6.9646 8.6556 8.6556 14.2109 14.2109 14.3227 14.3227 14.4277 14.4277 14.5650 14.5650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0419-0.5805 ( 1363 PWs) bands (ev): -31.4957 -31.4957 -15.6920 -15.6920 -12.7813 -12.7813 -12.4437 -12.4437 -12.3564 -12.3564 -5.4918 -5.4918 1.6252 1.6252 2.2415 2.2415 2.6285 2.6285 7.0807 7.0807 8.6627 8.6627 14.0276 14.0276 14.1886 14.1886 14.5145 14.5145 14.5272 14.5272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0419-0.4257 ( 1361 PWs) bands (ev): -31.5061 -31.5061 -15.7639 -15.7639 -12.7131 -12.7131 -12.3797 -12.3797 -12.2730 -12.2730 -5.4836 -5.4836 1.3845 1.3845 2.2711 2.2711 2.6946 2.6946 7.3181 7.3181 8.5094 8.5094 13.6446 13.6446 13.9252 13.9252 14.2888 14.2888 14.6275 14.6275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0419-0.2709 ( 1356 PWs) bands (ev): -31.5182 -31.5182 -15.7593 -15.7593 -12.6840 -12.6840 -12.3447 -12.3447 -12.2514 -12.2514 -5.4537 -5.4537 1.2498 1.2498 2.4777 2.4777 2.7926 2.7926 7.5809 7.5809 8.1138 8.1138 13.0262 13.0262 13.7603 13.7603 14.1270 14.1270 14.5539 14.5539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0419-0.1161 ( 1357 PWs) bands (ev): -31.5274 -31.5274 -15.7028 -15.7028 -12.6943 -12.6943 -12.3452 -12.3452 -12.2767 -12.2767 -5.4180 -5.4180 1.1885 1.1885 2.7408 2.7408 2.9620 2.9620 7.5849 7.5849 7.9291 7.9291 12.4442 12.4442 12.9644 12.9644 14.3083 14.3083 14.5260 14.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0419 0.0387 ( 1354 PWs) bands (ev): -31.5295 -31.5295 -15.6838 -15.6838 -12.7030 -12.7030 -12.3534 -12.3534 -12.2792 -12.2792 -5.4084 -5.4084 1.1762 1.1762 2.7876 2.7876 3.0435 3.0435 7.5170 7.5170 7.9538 7.9538 12.3072 12.3072 12.7183 12.7183 14.3135 14.3135 14.4639 14.4639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0848 0.2902 ( 1364 PWs) bands (ev): -31.5166 -31.5166 -15.7347 -15.7347 -12.7072 -12.7072 -12.3701 -12.3701 -12.2501 -12.2501 -5.6018 -5.6018 1.6123 1.6123 2.4595 2.4595 2.8110 2.8110 7.7328 7.7328 8.3227 8.3227 12.7562 12.7562 13.4694 13.4694 13.6097 13.6097 14.3256 14.3256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0848 0.4450 ( 1365 PWs) bands (ev): -31.5033 -31.5033 -15.7311 -15.7311 -12.7448 -12.7448 -12.4083 -12.4083 -12.2756 -12.2756 -5.6009 -5.6009 1.6991 1.6991 2.2754 2.2754 2.6830 2.6830 7.4550 7.4550 8.4157 8.4157 13.5793 13.5793 13.7205 13.7205 13.9394 13.9394 14.3305 14.3305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0848 0.5998 ( 1363 PWs) bands (ev): -31.4925 -31.4925 -15.6547 -15.6547 -12.8155 -12.8155 -12.4936 -12.4936 -12.3375 -12.3375 -5.5813 -5.5813 1.8745 1.8745 2.2744 2.2744 2.5940 2.5940 7.2345 7.2345 8.2807 8.2807 13.7159 13.7159 14.1179 14.1179 14.3607 14.3607 14.6415 14.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0848 0.7546 ( 1366 PWs) bands (ev): -31.4878 -31.4878 -15.5938 -15.5938 -12.8739 -12.8739 -12.5556 -12.5556 -12.3581 -12.3581 -5.5670 -5.5670 1.9954 1.9954 2.3135 2.3135 2.5510 2.5510 7.1405 7.1405 8.1725 8.1725 13.7690 13.7690 14.0594 14.0594 14.6015 14.6015 14.6604 14.6604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0848 0.9094 ( 1368 PWs) bands (ev): -31.4907 -31.4907 -15.6332 -15.6332 -12.8353 -12.8353 -12.5167 -12.5167 -12.3463 -12.3463 -5.5761 -5.5761 1.9186 1.9186 2.2859 2.2859 2.5784 2.5784 7.1975 7.1975 8.2411 8.2411 13.7384 13.7384 14.1306 14.1306 14.4120 14.4120 14.6726 14.6726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0848-0.4837 ( 1364 PWs) bands (ev): -31.5002 -31.5002 -15.7168 -15.7168 -12.7599 -12.7599 -12.4247 -12.4247 -12.2932 -12.2932 -5.5971 -5.5971 1.7366 1.7366 2.2635 2.2635 2.6566 2.6566 7.3910 7.3910 8.3959 8.3959 13.6153 13.6153 13.8528 13.8528 14.1252 14.1252 14.3491 14.3491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0848-0.3289 ( 1360 PWs) bands (ev): -31.5133 -31.5133 -15.7418 -15.7418 -12.7129 -12.7129 -12.3767 -12.3767 -12.2474 -12.2474 -5.6038 -5.6038 1.6263 1.6263 2.3908 2.3908 2.7766 2.7766 7.6635 7.6635 8.3703 8.3703 13.0054 13.0054 13.5685 13.5685 13.6166 13.6166 14.2935 14.2935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0848-0.1741 ( 1366 PWs) bands (ev): -31.5251 -31.5251 -15.6937 -15.6937 -12.7049 -12.7049 -12.3595 -12.3595 -12.2805 -12.2805 -5.5906 -5.5906 1.5853 1.5853 2.7233 2.7233 2.9115 2.9115 7.9124 7.9124 8.1473 8.1473 12.1148 12.1148 12.9617 12.9617 13.6636 13.6636 14.4799 14.4799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0848-0.0193 ( 1366 PWs) bands (ev): -31.5306 -31.5306 -15.6499 -15.6499 -12.7176 -12.7176 -12.3660 -12.3660 -12.3043 -12.3043 -5.5791 -5.5791 1.5708 1.5708 2.9414 2.9414 3.0126 3.0126 7.9753 7.9753 8.0647 8.0647 11.7081 11.7081 12.4512 12.4512 13.6850 13.6850 14.1980 14.1980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0848 0.1354 ( 1366 PWs) bands (ev): -31.5272 -31.5272 -15.6784 -15.6784 -12.7081 -12.7081 -12.3598 -12.3598 -12.2907 -12.2907 -5.5865 -5.5865 1.5795 1.5795 2.8086 2.8086 2.9412 2.9412 7.9540 7.9540 8.0989 8.0989 11.9567 11.9567 12.7821 12.7821 13.6735 13.6735 14.3703 14.3703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2116 0.3870 ( 1361 PWs) bands (ev): -31.5056 -31.5056 -15.7230 -15.7230 -12.7525 -12.7525 -12.4141 -12.4141 -12.2624 -12.2624 -5.6802 -5.6802 1.9386 1.9386 2.3094 2.3094 2.6352 2.6352 7.9681 7.9681 8.2964 8.2964 13.2082 13.2082 13.3516 13.3516 13.7214 13.7214 14.2332 14.2332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2116 0.5418 ( 1365 PWs) bands (ev): -31.4942 -31.4942 -15.6722 -15.6722 -12.8089 -12.8089 -12.4742 -12.4742 -12.3137 -12.3137 -5.6431 -5.6431 2.0038 2.0038 2.3007 2.3007 2.5069 2.5069 7.7533 7.7533 7.9397 7.9397 13.4939 13.4939 14.0490 14.0490 14.3160 14.3160 14.3520 14.3520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2116 0.6966 ( 1370 PWs) bands (ev): -31.4875 -31.4875 -15.5942 -15.5942 -12.8755 -12.8755 -12.5658 -12.5658 -12.3381 -12.3381 -5.6083 -5.6083 2.0667 2.0667 2.4115 2.4115 2.4424 2.4424 7.6248 7.6248 7.6543 7.6543 13.5818 13.5818 14.0098 14.0098 14.5915 14.5915 14.6524 14.6524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2116-0.2322 ( 1370 PWs) bands (ev): -31.5177 -31.5177 -15.6929 -15.6929 -12.7308 -12.7308 -12.3943 -12.3943 -12.2836 -12.2836 -5.6945 -5.6945 1.9271 1.9271 2.5630 2.5630 2.8004 2.8004 8.1978 8.1978 8.4227 8.4227 12.0963 12.0963 13.2341 13.2341 13.3637 13.3637 14.3633 14.3633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2116-0.0774 ( 1384 PWs) bands (ev): -31.5255 -31.5255 -15.6330 -15.6330 -12.7408 -12.7408 -12.3831 -12.3831 -12.3468 -12.3468 -5.6924 -5.6924 1.9295 1.9295 2.8839 2.8839 2.9292 2.9292 8.3472 8.3472 8.3869 8.3869 11.4167 11.4167 12.6182 12.6182 13.3735 13.3735 14.2407 14.2407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3383 0.4837 ( 1358 PWs) bands (ev): -31.4969 -31.4969 -15.7051 -15.7051 -12.7814 -12.7814 -12.4442 -12.4442 -12.3092 -12.3092 -5.6356 -5.6356 1.9892 1.9892 2.2586 2.2586 2.4691 2.4691 7.7440 7.7440 8.3493 8.3493 13.6003 13.6003 13.8141 13.8141 14.1227 14.1227 14.4415 14.4415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3383 0.6385 ( 1366 PWs) bands (ev): -31.4902 -31.4902 -15.6314 -15.6314 -12.8393 -12.8393 -12.5167 -12.5167 -12.3501 -12.3501 -5.5814 -5.5814 1.9590 1.9590 2.3006 2.3006 2.5304 2.5304 7.2464 7.2464 8.2260 8.2260 13.7409 13.7409 14.1779 14.1779 14.4308 14.4309 14.6294 14.6295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3383 0.7933 ( 1375 PWs) bands (ev): -31.4883 -31.4883 -15.5958 -15.5958 -12.8692 -12.8692 -12.5565 -12.5565 -12.3539 -12.3539 -5.5615 -5.5615 1.9519 1.9519 2.2932 2.2932 2.6077 2.6077 7.0904 7.0904 8.1899 8.1899 13.7643 13.7643 14.0227 14.0227 14.5244 14.5244 14.7461 14.7461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3383 0.9481 ( 1364 PWs) bands (ev): -31.4915 -31.4915 -15.6507 -15.6507 -12.8241 -12.8241 -12.4948 -12.4948 -12.3455 -12.3455 -5.5934 -5.5934 1.9640 1.9640 2.3010 2.3010 2.4949 2.4949 7.3464 7.3464 8.2494 8.2494 13.7202 13.7202 14.2521 14.2521 14.3380 14.3380 14.5749 14.5749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3383 1.1029 ( 1360 PWs) bands (ev): -31.4991 -31.4991 -15.7166 -15.7166 -12.7705 -12.7705 -12.4370 -12.4370 -12.2935 -12.2935 -5.6494 -5.6494 2.0016 2.0016 2.2439 2.2439 2.4901 2.4901 7.8899 7.8899 8.3912 8.3912 13.5014 13.5014 13.5904 13.5904 14.0326 14.0326 14.4477 14.4477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3383-0.2902 ( 1366 PWs) bands (ev): -31.5087 -31.5087 -15.7094 -15.7094 -12.7507 -12.7507 -12.4262 -12.4262 -12.2842 -12.2842 -5.6901 -5.6901 2.0637 2.0637 2.3389 2.3389 2.6343 2.6343 8.3598 8.3598 8.5873 8.5873 12.3960 12.3960 13.3905 13.3905 13.8218 13.8218 14.3645 14.3645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3383-0.1354 ( 1373 PWs) bands (ev): -31.5165 -31.5165 -15.6441 -15.6441 -12.7655 -12.7655 -12.4218 -12.4218 -12.3523 -12.3523 -5.7044 -5.7044 2.1117 2.1117 2.6364 2.6364 2.7865 2.7865 8.5794 8.5794 8.7053 8.7053 11.5261 11.5261 13.2525 13.2525 13.4616 13.4616 14.5145 14.5145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3383 0.0193 ( 1379 PWs) bands (ev): -31.5190 -31.5190 -15.6124 -15.6124 -12.7776 -12.7776 -12.4294 -12.4294 -12.3765 -12.3765 -5.7061 -5.7061 2.1268 2.1268 2.7793 2.7793 2.8357 2.8357 8.6633 8.6633 8.6954 8.6954 11.2574 11.2574 12.9562 12.9562 13.4606 13.4606 14.3623 14.3623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3383 0.1741 ( 1370 PWs) bands (ev): -31.5150 -31.5150 -15.6613 -15.6613 -12.7599 -12.7599 -12.4215 -12.4215 -12.3351 -12.3351 -5.7027 -5.7027 2.1022 2.1022 2.5600 2.5600 2.7541 2.7541 8.5388 8.5388 8.6923 8.6923 11.6972 11.6972 13.3547 13.3547 13.5099 13.5099 14.4937 14.4938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3383 0.3289 ( 1365 PWs) bands (ev): -31.5063 -31.5063 -15.7191 -15.7191 -12.7519 -12.7519 -12.4281 -12.4281 -12.2761 -12.2761 -5.6826 -5.6826 2.0483 2.0483 2.2883 2.2883 2.5932 2.5932 8.2694 8.2694 8.5370 8.5370 12.6719 12.6719 13.4115 13.4115 13.8769 13.8769 14.3801 14.3801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5489-0.1935 ( 1363 PWs) bands (ev): -31.4957 -31.4957 -15.6920 -15.6920 -12.7813 -12.7813 -12.4437 -12.4437 -12.3564 -12.3564 -5.4918 -5.4918 1.6252 1.6252 2.2415 2.2415 2.6285 2.6285 7.0807 7.0807 8.6627 8.6627 14.0276 14.0276 14.1886 14.1886 14.5145 14.5145 14.5272 14.5272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5489-0.0387 ( 1372 PWs) bands (ev): -31.4937 -31.4937 -15.6352 -15.6352 -12.8228 -12.8228 -12.4937 -12.4937 -12.3733 -12.3733 -5.4482 -5.4482 1.5937 1.5937 2.2320 2.2320 2.7972 2.7972 6.7218 6.7218 8.6318 8.6318 13.9581 13.9581 14.2012 14.2012 14.5109 14.5109 14.7350 14.7350 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5489 0.1161 ( 1364 PWs) bands (ev): -31.4944 -31.4944 -15.6574 -15.6574 -12.8052 -12.8052 -12.4719 -12.4719 -12.3710 -12.3710 -5.4639 -5.4639 1.6043 1.6043 2.2359 2.2359 2.7296 2.7296 6.8452 6.8452 8.6423 8.6423 14.0894 14.0894 14.1666 14.1666 14.4882 14.4882 14.6485 14.6486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5489 0.2709 ( 1361 PWs) bands (ev): -31.4975 -31.4975 -15.7247 -15.7247 -12.7622 -12.7622 -12.4316 -12.4316 -12.3205 -12.3205 -5.5258 -5.5258 1.6573 1.6573 2.2436 2.2436 2.5459 2.5459 7.4015 7.4015 8.6921 8.6921 13.7725 13.7725 14.0186 14.0186 14.3934 14.3934 14.5655 14.5655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5489 0.4257 ( 1365 PWs) bands (ev): -31.5026 -31.5026 -15.7408 -15.7408 -12.7561 -12.7561 -12.4327 -12.4327 -12.2768 -12.2768 -5.5886 -5.5886 1.7810 1.7810 2.2559 2.2559 2.5442 2.5442 8.1040 8.1040 8.7777 8.7777 12.8970 12.8970 13.6460 13.6460 14.2806 14.2806 14.5409 14.5409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5489-0.9675 ( 1374 PWs) bands (ev): -31.5078 -31.5078 -15.6814 -15.6814 -12.7867 -12.7867 -12.4466 -12.4466 -12.3235 -12.3235 -5.6239 -5.6239 1.9872 1.9872 2.3792 2.3792 2.6472 2.6472 8.5502 8.5502 8.8806 8.8806 11.9994 11.9994 13.6489 13.6489 14.1296 14.1296 14.6146 14.6146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5489-0.8127 ( 1380 PWs) bands (ev): -31.5106 -31.5106 -15.6212 -15.6212 -12.8176 -12.8176 -12.4863 -12.4863 -12.3512 -12.3512 -5.6347 -5.6347 2.1032 2.1032 2.5698 2.5698 2.6867 2.6867 8.7116 8.7116 8.9068 8.9068 11.5282 11.5282 13.6248 13.6248 13.8237 13.8238 14.5717 14.5717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5489-0.6579 ( 1374 PWs) bands (ev): -31.5096 -31.5096 -15.6444 -15.6444 -12.8054 -12.8054 -12.4678 -12.4678 -12.3439 -12.3439 -5.6315 -5.6315 2.0651 2.0651 2.4828 2.4828 2.6820 2.6820 8.6564 8.6564 8.9050 8.9050 11.6913 11.6913 13.7071 13.7071 13.8990 13.8990 14.6205 14.6205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5489-0.5031 ( 1362 PWs) bands (ev): -31.5053 -31.5053 -15.7177 -15.7177 -12.7684 -12.7684 -12.4359 -12.4359 -12.2942 -12.2942 -5.6100 -5.6100 1.8820 1.8820 2.3000 2.3000 2.5944 2.5944 8.3732 8.3732 8.8320 8.8320 12.4179 12.4179 13.6013 13.6013 14.2398 14.2398 14.5602 14.5602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5489-0.3483 ( 1359 PWs) bands (ev): -31.4999 -31.4999 -15.7433 -15.7433 -12.7534 -12.7534 -12.4311 -12.4311 -12.2864 -12.2864 -5.5597 -5.5597 1.7062 1.7062 2.2424 2.2424 2.5195 2.5195 7.7620 7.7620 8.7304 8.7304 13.3736 13.3736 13.7994 13.7994 14.3216 14.3216 14.5449 14.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4222-0.0967 ( 1363 PWs) bands (ev): -31.5026 -31.5026 -15.6898 -15.6898 -12.7670 -12.7670 -12.4225 -12.4225 -12.3535 -12.3535 -5.3207 -5.3207 1.1950 1.1950 2.2487 2.2487 2.9039 2.9039 6.6636 6.6636 8.7057 8.7057 13.8719 13.8719 14.2519 14.2519 14.2654 14.2654 14.9113 14.9113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4222 0.0580 ( 1366 PWs) bands (ev): -31.5027 -31.5027 -15.6795 -15.6795 -12.7743 -12.7743 -12.4292 -12.4292 -12.3563 -12.3563 -5.3120 -5.3120 1.1878 1.1878 2.2483 2.2483 2.9465 2.9465 6.5966 6.5966 8.7092 8.7092 13.7996 13.7996 14.2478 14.2478 14.2725 14.2725 14.9511 14.9511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4222 0.2128 ( 1366 PWs) bands (ev): -31.5023 -31.5023 -15.7361 -15.7361 -12.7422 -12.7422 -12.4064 -12.4064 -12.3195 -12.3195 -5.3659 -5.3659 1.2377 1.2377 2.2499 2.2499 2.7139 2.7139 7.0393 7.0393 8.6882 8.6882 13.8723 13.8723 14.1247 14.1247 14.6537 14.6537 14.7386 14.7386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4222 0.3676 ( 1367 PWs) bands (ev): -31.5020 -31.5020 -15.7728 -15.7728 -12.7430 -12.7430 -12.4132 -12.4132 -12.2605 -12.2605 -5.4416 -5.4416 1.3577 1.3577 2.2470 2.2470 2.5472 2.5472 7.7633 7.7633 8.6787 8.6787 13.4016 13.4016 13.8171 13.8171 14.5659 14.5659 15.0243 15.0243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4222 0.5224 ( 1363 PWs) bands (ev): -31.5025 -31.5025 -15.7306 -15.7306 -12.7853 -12.7853 -12.4421 -12.4421 -12.2838 -12.2838 -5.4975 -5.4975 1.5948 1.5948 2.2907 2.2907 2.5553 2.5553 8.2479 8.2479 8.8249 8.8249 12.7000 12.7000 13.7351 13.7351 14.5723 14.5725 14.8430 14.8432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4222-0.8707 ( 1368 PWs) bands (ev): -31.5032 -31.5032 -15.6522 -15.6522 -12.8362 -12.8362 -12.5099 -12.5099 -12.3167 -12.3167 -5.5227 -5.5227 1.8540 1.8540 2.4141 2.4141 2.5627 2.5627 8.3310 8.3310 9.0231 9.0231 12.1586 12.1586 13.9378 13.9378 14.3190 14.3190 14.7587 14.7587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4222-0.7159 ( 1371 PWs) bands (ev): -31.5033 -31.5033 -15.6396 -15.6396 -12.8444 -12.8444 -12.5225 -12.5225 -12.3194 -12.3194 -5.5251 -5.5251 1.8905 1.8905 2.4508 2.4508 2.5480 2.5480 8.3342 8.3342 9.0437 9.0437 12.0908 12.0908 13.9686 13.9686 14.2242 14.2242 14.8128 14.8128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4222-0.5611 ( 1362 PWs) bands (ev): -31.5027 -31.5027 -15.7105 -15.7105 -12.7989 -12.7989 -12.4568 -12.4568 -12.2954 -12.2954 -5.5065 -5.5065 1.6674 1.6674 2.3151 2.3151 2.5639 2.5639 8.2891 8.2891 8.8878 8.8878 12.5332 12.5332 13.7768 13.7768 14.5994 14.5994 14.7472 14.7472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4222-0.4063 ( 1365 PWs) bands (ev): -31.5021 -31.5021 -15.7698 -15.7698 -12.7507 -12.7507 -12.4173 -12.4173 -12.2586 -12.2586 -5.4584 -5.4584 1.4051 1.4051 2.2502 2.2502 2.5388 2.5388 7.9313 7.9313 8.6924 8.6924 13.2356 13.2356 13.7585 13.7585 14.5518 14.5518 14.9905 14.9905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4222-0.2515 ( 1367 PWs) bands (ev): -31.5022 -31.5022 -15.7509 -15.7509 -12.7377 -12.7377 -12.4062 -12.4062 -12.3008 -12.3008 -5.3848 -5.3848 1.2595 1.2595 2.2494 2.2494 2.6530 2.6530 7.2094 7.2094 8.6817 8.6817 13.7891 13.7891 14.0543 14.0543 14.6735 14.6735 14.8645 14.8645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2954-0.0000 ( 1360 PWs) bands (ev): -31.5136 -31.5136 -15.6997 -15.6997 -12.7408 -12.7408 -12.3981 -12.3981 -12.3048 -12.3048 -5.2236 -5.2236 0.9154 0.9154 2.3621 2.3621 3.0616 3.0616 6.6854 6.6854 8.4537 8.4537 13.4372 13.4372 13.6342 13.6342 14.3663 14.3663 15.0349 15.0349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2954 0.1548 ( 1360 PWs) bands (ev): -31.5117 -31.5117 -15.7361 -15.7361 -12.7202 -12.7202 -12.3830 -12.3830 -12.2917 -12.2917 -5.2563 -5.2563 0.9496 0.9496 2.3483 2.3483 2.8830 2.8830 6.9385 6.9385 8.4111 8.4111 13.5989 13.5989 14.0603 14.0603 14.2538 14.2538 14.9020 14.9020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2954 0.3096 ( 1359 PWs) bands (ev): -31.5073 -31.5073 -15.7875 -15.7875 -12.7133 -12.7133 -12.3826 -12.3826 -12.2471 -12.2471 -5.3290 -5.3290 1.0547 1.0547 2.2992 2.2992 2.6212 2.6212 7.5256 7.5256 8.3547 8.3547 13.6213 13.6213 13.9790 13.9790 14.6863 14.6863 15.2246 15.2247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2954 0.4644 ( 1369 PWs) bands (ev): -31.5024 -31.5024 -15.7716 -15.7716 -12.7518 -12.7518 -12.4167 -12.4167 -12.2569 -12.2569 -5.3956 -5.3956 1.2671 1.2671 2.2600 2.2600 2.5468 2.5468 7.8122 7.8122 8.6335 8.6335 13.3738 13.3738 13.8305 13.8305 14.6011 14.6011 15.3655 15.3662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2954 0.6192 ( 1365 PWs) bands (ev): -31.4990 -31.4990 -15.6914 -15.6914 -12.8140 -12.8140 -12.4952 -12.4952 -12.3036 -12.3036 -5.4326 -5.4326 1.5724 1.5724 2.3108 2.3108 2.5339 2.5339 7.7490 7.7490 8.9952 8.9952 12.9899 12.9899 14.0272 14.0272 14.6926 14.6926 14.7332 14.7332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2954-0.7740 ( 1360 PWs) bands (ev): -31.4978 -31.4978 -15.6420 -15.6420 -12.8514 -12.8514 -12.5457 -12.5457 -12.3183 -12.3183 -5.4431 -5.4431 1.7367 1.7367 2.3774 2.3774 2.4975 2.4975 7.7080 7.7080 9.0942 9.0942 12.8116 12.8116 14.1683 14.1683 14.3881 14.3881 14.8566 14.8566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1687 0.0967 ( 1357 PWs) bands (ev): -31.5222 -31.5222 -15.7172 -15.7172 -12.7045 -12.7045 -12.3608 -12.3608 -12.2747 -12.2747 -5.2721 -5.2721 0.9263 0.9263 2.5491 2.5491 3.0004 3.0004 7.1247 7.1247 8.0968 8.0968 13.0226 13.0226 13.2862 13.2862 14.4668 14.4668 14.9282 14.9283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1687 0.2515 ( 1360 PWs) bands (ev): -31.5157 -31.5157 -15.7735 -15.7735 -12.6871 -12.6871 -12.3506 -12.3506 -12.2515 -12.2515 -5.3244 -5.3244 1.0005 1.0005 2.4371 2.4371 2.7394 2.7394 7.4850 7.4850 8.0490 8.0490 13.3395 13.3395 14.1190 14.1191 14.3951 14.3951 14.7907 14.7907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1687 0.4063 ( 1363 PWs) bands (ev): -31.5065 -31.5065 -15.7873 -15.7873 -12.7098 -12.7098 -12.3801 -12.3801 -12.2519 -12.2519 -5.3829 -5.3829 1.1602 1.1602 2.2780 2.2780 2.6248 2.6248 7.4909 7.4909 8.4402 8.4402 13.6207 13.6207 13.9497 13.9497 14.6503 14.6503 15.0391 15.0391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1687 0.5611 ( 1364 PWs) bands (ev): -31.4984 -31.4984 -15.7223 -15.7223 -12.7706 -12.7706 -12.4458 -12.4458 -12.3187 -12.3187 -5.4185 -5.4185 1.4359 1.4359 2.2495 2.2495 2.5872 2.5872 7.2973 7.2973 8.8403 8.8403 13.7075 13.7075 14.0834 14.0834 14.6335 14.6335 14.8587 14.8587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1687 0.7159 ( 1368 PWs) bands (ev): -31.4940 -31.4940 -15.6463 -15.6463 -12.8374 -12.8374 -12.5170 -12.5170 -12.3564 -12.3564 -5.4307 -5.4307 1.6873 1.6873 2.2824 2.2824 2.5531 2.5531 7.1800 7.1800 8.9645 8.9645 13.6808 13.6808 14.3240 14.3240 14.4572 14.4572 14.7704 14.7704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1687-0.6772 ( 1368 PWs) bands (ev): -31.4947 -31.4947 -15.6598 -15.6598 -12.8248 -12.8248 -12.5049 -12.5049 -12.3515 -12.3515 -5.4292 -5.4292 1.6433 1.6433 2.2749 2.2749 2.5608 2.5608 7.1977 7.1977 8.9513 8.9513 13.6895 13.6895 14.2900 14.2900 14.5218 14.5218 14.7319 14.7320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1687-0.5224 ( 1366 PWs) bands (ev): -31.5001 -31.5001 -15.7439 -15.7439 -12.7526 -12.7526 -12.4254 -12.4254 -12.3015 -12.3015 -5.4122 -5.4122 1.3592 1.3592 2.2460 2.2460 2.5951 2.5951 7.3429 7.3429 8.7687 8.7687 13.6990 13.6990 14.0194 14.0194 14.6266 14.6266 14.9652 14.9652 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1687-0.3676 ( 1361 PWs) bands (ev): -31.5088 -31.5088 -15.7916 -15.7916 -12.7001 -12.7001 -12.3697 -12.3697 -12.2436 -12.2436 -5.3698 -5.3698 1.1094 1.1094 2.3078 2.3078 2.6410 2.6410 7.5308 7.5308 8.3095 8.3095 13.5718 13.5718 13.9742 13.9742 14.6732 14.6732 14.9794 14.9794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1687-0.2128 ( 1360 PWs) bands (ev): -31.5177 -31.5177 -15.7600 -15.7600 -12.6886 -12.6886 -12.3494 -12.3494 -12.2597 -12.2597 -5.3091 -5.3091 0.9756 0.9756 2.4772 2.4772 2.7973 2.7973 7.3958 7.3958 8.0416 8.0416 13.2484 13.2484 13.9808 13.9809 14.3156 14.3156 14.8438 14.8439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1687-0.0580 ( 1356 PWs) bands (ev): -31.5231 -31.5231 -15.7076 -15.7076 -12.7098 -12.7098 -12.3652 -12.3652 -12.2759 -12.2759 -5.2650 -5.2650 0.9180 0.9180 2.5595 2.5595 3.0487 3.0487 7.0708 7.0708 8.1120 8.1120 12.9826 12.9826 13.1436 13.1436 14.4991 14.4991 14.9089 14.9089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0629 0.2902 ( 1366 PWs) bands (ev): -31.5102 -31.5102 -15.8083 -15.8083 -12.6749 -12.6749 -12.3455 -12.3455 -12.2164 -12.2164 -5.6345 -5.6345 1.6370 1.6370 2.2298 2.2298 2.6297 2.6297 7.9039 7.9039 8.3880 8.3880 13.2123 13.2123 13.4735 13.4735 13.9258 13.9258 14.4879 14.4879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0629 0.4450 ( 1366 PWs) bands (ev): -31.5035 -31.5035 -15.8100 -15.8100 -12.6913 -12.6913 -12.3648 -12.3648 -12.2293 -12.2293 -5.6485 -5.6485 1.7224 1.7224 2.1366 2.1366 2.5492 2.5492 7.8513 7.8513 8.5057 8.5057 13.3006 13.3006 13.6399 13.6399 14.0504 14.0504 14.4056 14.4056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0629 0.5998 ( 1357 PWs) bands (ev): -31.4984 -31.4984 -15.7414 -15.7414 -12.7482 -12.7482 -12.4170 -12.4170 -12.2908 -12.2908 -5.6413 -5.6413 1.9141 1.9141 2.1890 2.1890 2.5019 2.5019 7.7672 7.7672 8.4158 8.4158 13.5211 13.5211 13.7720 13.7720 14.1493 14.1493 14.4905 14.4905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0629 0.7546 ( 1357 PWs) bands (ev): -31.4963 -31.4963 -15.6862 -15.6862 -12.8001 -12.8001 -12.4576 -12.4576 -12.3165 -12.3165 -5.6325 -5.6325 2.0196 2.0196 2.3250 2.3250 2.4302 2.4302 7.7347 7.7347 8.3147 8.3147 13.6312 13.6312 13.8334 13.8334 14.0761 14.0761 14.3539 14.3539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0629 0.9094 ( 1358 PWs) bands (ev): -31.4975 -31.4975 -15.7219 -15.7219 -12.7656 -12.7656 -12.4318 -12.4318 -12.3015 -12.3015 -5.6383 -5.6383 1.9570 1.9570 2.2209 2.2209 2.4872 2.4872 7.7538 7.7538 8.3802 8.3802 13.5672 13.5672 13.7956 13.7956 14.1423 14.1423 14.5133 14.5133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0629-0.4837 ( 1358 PWs) bands (ev): -31.5020 -31.5020 -15.7975 -15.7975 -12.7021 -12.7021 -12.3749 -12.3749 -12.2443 -12.2443 -5.6482 -5.6482 1.7639 1.7639 2.1383 2.1383 2.5365 2.5365 7.8276 7.8276 8.5010 8.5010 13.3448 13.3448 13.6796 13.6796 14.0891 14.0892 14.4076 14.4076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0629-0.3289 ( 1363 PWs) bands (ev): -31.5085 -31.5085 -15.8164 -15.8164 -12.6749 -12.6749 -12.3470 -12.3470 -12.2119 -12.2119 -5.6402 -5.6402 1.6485 1.6485 2.1903 2.1903 2.6039 2.6039 7.9044 7.9044 8.4282 8.4282 13.2554 13.2554 13.4895 13.4895 13.9480 13.9480 14.4531 14.4531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0629-0.1741 ( 1362 PWs) bands (ev): -31.5146 -31.5146 -15.7646 -15.7646 -12.6902 -12.6902 -12.3560 -12.3560 -12.2402 -12.2402 -5.6137 -5.6137 1.6187 1.6187 2.3809 2.3809 2.7332 2.7332 7.8148 7.8148 8.3225 8.3225 12.9244 12.9244 13.5621 13.5621 13.7566 13.7566 14.4350 14.4350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0629-0.0193 ( 1362 PWs) bands (ev): -31.5175 -31.5175 -15.7191 -15.7191 -12.7177 -12.7177 -12.3783 -12.3783 -12.2535 -12.2535 -5.5959 -5.5959 1.6095 1.6095 2.4940 2.4940 2.8566 2.8566 7.6903 7.6903 8.3276 8.3276 12.6758 12.6758 13.2960 13.2960 13.6269 13.6269 14.3158 14.3158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0629 0.1354 ( 1361 PWs) bands (ev): -31.5157 -31.5157 -15.7486 -15.7486 -12.6987 -12.6987 -12.3631 -12.3631 -12.2461 -12.2461 -5.6072 -5.6072 1.6151 1.6151 2.4252 2.4252 2.7734 2.7734 7.7712 7.7712 8.3206 8.3206 12.8317 12.8317 13.5847 13.5847 13.6204 13.6204 14.3551 14.3551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0639 0.3870 ( 1362 PWs) bands (ev): -31.5051 -31.5051 -15.7825 -15.7825 -12.7055 -12.7055 -12.3775 -12.3775 -12.2377 -12.2377 -5.6967 -5.6967 1.9341 1.9341 2.1350 2.1350 2.5810 2.5810 8.0114 8.0114 8.4201 8.4201 13.2008 13.2008 13.3922 13.3922 13.8853 13.8853 14.4788 14.4788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0639 0.5418 ( 1358 PWs) bands (ev): -31.4971 -31.4971 -15.7367 -15.7367 -12.7495 -12.7495 -12.4212 -12.4212 -12.2890 -12.2890 -5.6672 -5.6672 1.9956 1.9956 2.1480 2.1480 2.5068 2.5068 7.8509 7.8509 8.1194 8.1194 13.4065 13.4065 13.9051 13.9051 14.3266 14.3266 14.4519 14.4520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0639 0.6966 ( 1366 PWs) bands (ev): -31.4926 -31.4926 -15.6639 -15.6639 -12.8138 -12.8138 -12.4884 -12.4884 -12.3207 -12.3207 -5.6374 -5.6374 2.0214 2.0214 2.2979 2.2979 2.4855 2.4855 7.7318 7.7318 7.8782 7.8782 13.5118 13.5118 14.1485 14.1485 14.3239 14.3239 14.5299 14.5299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0639-0.2322 ( 1359 PWs) bands (ev): -31.5137 -31.5137 -15.7494 -15.7494 -12.7015 -12.7015 -12.3672 -12.3672 -12.2593 -12.2593 -5.7033 -5.7033 1.9228 1.9228 2.3464 2.3464 2.7039 2.7039 8.1613 8.1613 8.4867 8.4867 12.5133 12.5133 13.2800 13.2800 13.7555 13.7555 14.5014 14.5014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0639-0.0774 ( 1368 PWs) bands (ev): -31.5194 -31.5194 -15.6879 -15.6879 -12.7255 -12.7255 -12.3849 -12.3849 -12.2969 -12.2969 -5.6963 -5.6963 1.9267 1.9267 2.6112 2.6112 2.8183 2.8183 8.2390 8.2390 8.4274 8.4274 11.9513 11.9513 13.1966 13.1966 13.3554 13.3554 14.4511 14.4511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1906 0.4837 ( 1358 PWs) bands (ev): -31.4969 -31.4969 -15.7051 -15.7051 -12.7814 -12.7814 -12.4442 -12.4442 -12.3092 -12.3092 -5.6356 -5.6356 1.9892 1.9892 2.2586 2.2586 2.4691 2.4691 7.7440 7.7440 8.3493 8.3493 13.6003 13.6003 13.8141 13.8141 14.1227 14.1227 14.4415 14.4415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1906 0.6385 ( 1366 PWs) bands (ev): -31.4902 -31.4902 -15.6314 -15.6314 -12.8393 -12.8393 -12.5167 -12.5167 -12.3501 -12.3501 -5.5814 -5.5814 1.9590 1.9590 2.3006 2.3006 2.5304 2.5304 7.2464 7.2464 8.2260 8.2260 13.7409 13.7409 14.1779 14.1779 14.4308 14.4309 14.6294 14.6297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1906 0.7933 ( 1375 PWs) bands (ev): -31.4883 -31.4883 -15.5958 -15.5958 -12.8692 -12.8692 -12.5565 -12.5565 -12.3539 -12.3539 -5.5615 -5.5615 1.9519 1.9519 2.2932 2.2932 2.6077 2.6077 7.0904 7.0904 8.1899 8.1899 13.7643 13.7643 14.0227 14.0227 14.5244 14.5244 14.7461 14.7461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1906 0.9481 ( 1364 PWs) bands (ev): -31.4915 -31.4915 -15.6507 -15.6507 -12.8241 -12.8241 -12.4948 -12.4948 -12.3455 -12.3455 -5.5934 -5.5934 1.9640 1.9640 2.3010 2.3010 2.4949 2.4949 7.3464 7.3464 8.2494 8.2494 13.7202 13.7202 14.2521 14.2521 14.3380 14.3380 14.5749 14.5749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1906 1.1029 ( 1360 PWs) bands (ev): -31.4991 -31.4991 -15.7166 -15.7166 -12.7705 -12.7705 -12.4370 -12.4370 -12.2935 -12.2935 -5.6494 -5.6494 2.0016 2.0016 2.2439 2.2439 2.4901 2.4901 7.8899 7.8899 8.3912 8.3912 13.5014 13.5014 13.5904 13.5904 14.0326 14.0326 14.4477 14.4477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1906-0.2902 ( 1366 PWs) bands (ev): -31.5087 -31.5087 -15.7094 -15.7094 -12.7507 -12.7507 -12.4262 -12.4262 -12.2842 -12.2842 -5.6901 -5.6901 2.0637 2.0637 2.3389 2.3389 2.6343 2.6343 8.3598 8.3598 8.5873 8.5873 12.3960 12.3960 13.3905 13.3905 13.8218 13.8218 14.3645 14.3645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1906-0.1354 ( 1373 PWs) bands (ev): -31.5165 -31.5165 -15.6441 -15.6441 -12.7655 -12.7655 -12.4218 -12.4218 -12.3523 -12.3523 -5.7044 -5.7044 2.1117 2.1117 2.6364 2.6364 2.7865 2.7865 8.5794 8.5794 8.7053 8.7053 11.5261 11.5261 13.2525 13.2525 13.4616 13.4616 14.5145 14.5145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1906 0.0193 ( 1379 PWs) bands (ev): -31.5190 -31.5190 -15.6124 -15.6124 -12.7776 -12.7776 -12.4294 -12.4294 -12.3765 -12.3765 -5.7061 -5.7061 2.1268 2.1268 2.7793 2.7793 2.8357 2.8357 8.6633 8.6633 8.6954 8.6954 11.2574 11.2574 12.9562 12.9562 13.4606 13.4606 14.3623 14.3623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1906 0.1741 ( 1370 PWs) bands (ev): -31.5150 -31.5150 -15.6613 -15.6613 -12.7599 -12.7599 -12.4215 -12.4215 -12.3351 -12.3351 -5.7027 -5.7027 2.1022 2.1022 2.5600 2.5600 2.7541 2.7541 8.5388 8.5388 8.6923 8.6923 11.6972 11.6972 13.3547 13.3547 13.5099 13.5099 14.4937 14.4937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1906 0.3289 ( 1365 PWs) bands (ev): -31.5063 -31.5063 -15.7191 -15.7191 -12.7519 -12.7519 -12.4281 -12.4281 -12.2761 -12.2761 -5.6826 -5.6826 2.0483 2.0483 2.2883 2.2883 2.5932 2.5932 8.2694 8.2694 8.5370 8.5370 12.6719 12.6719 13.4115 13.4115 13.8769 13.8769 14.3801 14.3801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3174 0.5805 ( 1356 PWs) bands (ev): -31.4903 -31.4903 -15.6185 -15.6185 -12.8538 -12.8538 -12.5082 -12.5082 -12.3920 -12.3920 -5.4892 -5.4892 1.8350 1.8350 2.2642 2.2642 2.5829 2.5829 6.9596 6.9596 8.6541 8.6541 14.2029 14.2029 14.3272 14.3272 14.4454 14.4454 14.5560 14.5560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3174 0.7353 ( 1362 PWs) bands (ev): -31.4868 -31.4868 -15.5573 -15.5573 -12.8984 -12.8984 -12.5744 -12.5744 -12.4047 -12.4047 -5.4423 -5.4423 1.8044 1.8044 2.2070 2.2070 2.7652 2.7652 6.5773 6.5773 8.6036 8.6036 13.9409 13.9409 14.3898 14.3898 14.6656 14.6662 14.8558 14.8558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3174 0.8901 ( 1355 PWs) bands (ev): -31.4880 -31.4880 -15.5812 -15.5812 -12.8803 -12.8803 -12.5463 -12.5463 -12.4039 -12.4039 -5.4592 -5.4592 1.8147 1.8147 2.2259 2.2259 2.6948 2.6948 6.7080 6.7080 8.6210 8.6210 14.0563 14.0563 14.3683 14.3683 14.6461 14.6461 14.7413 14.7413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3174 1.0449 ( 1354 PWs) bands (ev): -31.4937 -31.4937 -15.6541 -15.6541 -12.8285 -12.8285 -12.4899 -12.4899 -12.3556 -12.3556 -5.5260 -5.5260 1.8658 1.8658 2.3218 2.3218 2.4743 2.4743 7.3077 7.3077 8.6995 8.6995 13.8936 13.8936 14.1554 14.1554 14.3107 14.3107 14.4431 14.4431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3174 1.1997 ( 1362 PWs) bands (ev): -31.5023 -31.5023 -15.6748 -15.6748 -12.8034 -12.8034 -12.4915 -12.4915 -12.3005 -12.3005 -5.5949 -5.5949 1.9698 1.9698 2.4061 2.4061 2.4901 2.4901 8.1144 8.1144 8.8079 8.8079 12.6048 12.6048 13.7978 13.7978 14.1067 14.1067 14.4721 14.4721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3174-0.1935 ( 1383 PWs) bands (ev): -31.5107 -31.5107 -15.6180 -15.6180 -12.8194 -12.8194 -12.4890 -12.4890 -12.3520 -12.3520 -5.6351 -5.6351 2.1078 2.1078 2.5848 2.5848 2.6844 2.6844 8.7191 8.7191 8.9060 8.9060 11.5074 11.5074 13.6005 13.6005 13.8253 13.8253 14.5673 14.5673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3174-0.0387 ( 1382 PWs) bands (ev): -31.5152 -31.5152 -15.5591 -15.5591 -12.8428 -12.8428 -12.4999 -12.4999 -12.4021 -12.4021 -5.6484 -5.6484 2.1779 2.1779 2.7852 2.7852 2.8133 2.8133 8.9392 8.9392 8.9669 8.9669 10.9547 10.9547 13.1190 13.1190 13.8869 13.8869 14.3572 14.3572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3174 0.1161 ( 1377 PWs) bands (ev): -31.5137 -31.5137 -15.5819 -15.5819 -12.8334 -12.8334 -12.4924 -12.4924 -12.3857 -12.3857 -5.6443 -5.6443 2.1544 2.1544 2.7097 2.7097 2.7627 2.7627 8.8747 8.8747 8.9412 8.9412 11.1454 11.1454 13.3209 13.3209 13.8579 13.8579 14.4718 14.4718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3174 0.2709 ( 1378 PWs) bands (ev): -31.5068 -31.5068 -15.6532 -15.6532 -12.8074 -12.8074 -12.4906 -12.4906 -12.3164 -12.3164 -5.6190 -5.6190 2.0418 2.0418 2.4700 2.4700 2.5889 2.5889 8.4632 8.4632 8.8606 8.8606 12.0077 12.0077 13.7226 13.7226 13.9383 13.9383 14.4975 14.4975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3174 0.4257 ( 1359 PWs) bands (ev): -31.4978 -31.4978 -15.6752 -15.6752 -12.8106 -12.8106 -12.4896 -12.4896 -12.3159 -12.3159 -5.5630 -5.5630 1.9094 1.9094 2.3948 2.3948 2.4121 2.4121 7.7106 7.7106 8.7525 8.7525 13.2515 13.2515 13.9579 13.9579 14.2281 14.2281 14.4630 14.4630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5699-0.0967 ( 1363 PWs) bands (ev): -31.4893 -31.4893 -15.5774 -15.5774 -12.8730 -12.8730 -12.5347 -12.5347 -12.4388 -12.4388 -5.3359 -5.3359 1.5513 1.5513 2.1757 2.1757 2.8599 2.8599 6.3661 6.3661 8.8982 8.8982 14.0567 14.0567 14.6375 14.6375 14.8861 14.8861 14.9714 14.9714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5699 0.0580 ( 1365 PWs) bands (ev): -31.4888 -31.4888 -15.5658 -15.5658 -12.8810 -12.8810 -12.5472 -12.5472 -12.4397 -12.4397 -5.3263 -5.3263 1.5437 1.5437 2.1675 2.1675 2.9007 2.9007 6.2921 6.2921 8.8933 8.8933 13.9832 13.9832 14.6532 14.6532 14.9311 14.9311 15.0944 15.0944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5699 0.2128 ( 1360 PWs) bands (ev): -31.4919 -31.4919 -15.6292 -15.6292 -12.8407 -12.8407 -12.5024 -12.5024 -12.4028 -12.4028 -5.3863 -5.3863 1.5956 1.5956 2.2245 2.2245 2.6740 2.6740 6.7873 6.7873 8.9255 8.9255 14.2278 14.2278 14.4109 14.4109 14.5231 14.5232 14.7521 14.7522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5699 0.3676 ( 1368 PWs) bands (ev): -31.4979 -31.4979 -15.6733 -15.6733 -12.8201 -12.8201 -12.5099 -12.5099 -12.3143 -12.3143 -5.4714 -5.4714 1.7100 1.7100 2.3311 2.3311 2.5075 2.5075 7.6612 7.6612 8.9800 8.9800 13.0679 13.0679 14.0856 14.0856 14.5107 14.5107 14.7343 14.7344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5699 0.5224 ( 1372 PWs) bands (ev): -31.5049 -31.5049 -15.6358 -15.6358 -12.8461 -12.8461 -12.5092 -12.5092 -12.3310 -12.3310 -5.5355 -5.5355 1.9095 1.9095 2.4501 2.4501 2.6005 2.6005 8.5185 8.5185 9.0365 9.0365 11.8879 11.8879 13.9480 13.9480 14.2224 14.2225 14.7721 14.7722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5699-0.8707 ( 1379 PWs) bands (ev): -31.5099 -31.5099 -15.5605 -15.5605 -12.8868 -12.8868 -12.5251 -12.5251 -12.3903 -12.3903 -5.5656 -5.5656 2.0851 2.0851 2.6409 2.6409 2.7300 2.7300 8.9757 8.9757 9.0871 9.0871 11.1171 11.1171 13.6645 13.6645 14.2540 14.2540 14.5510 14.5510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5699-0.7159 ( 1381 PWs) bands (ev): -31.5106 -31.5106 -15.5483 -15.5483 -12.8931 -12.8931 -12.5318 -12.5318 -12.3964 -12.3964 -5.5686 -5.5686 2.1060 2.1060 2.6811 2.6811 2.7424 2.7424 9.0147 9.0147 9.1007 9.1007 11.0242 11.0242 13.5641 13.5641 14.3223 14.3223 14.5051 14.5051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5699-0.5611 ( 1380 PWs) bands (ev): -31.5065 -31.5065 -15.6167 -15.6167 -12.8570 -12.8570 -12.5098 -12.5098 -12.3484 -12.3484 -5.5461 -5.5461 1.9636 1.9636 2.4930 2.4930 2.6395 2.6395 8.6787 8.6787 9.0494 9.0494 11.6433 11.6433 13.9777 13.9777 14.1177 14.1177 14.7879 14.7879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5699-0.4063 ( 1369 PWs) bands (ev): -31.4997 -31.4997 -15.6717 -15.6717 -12.8226 -12.8226 -12.5109 -12.5109 -12.3070 -12.3070 -5.4905 -5.4905 1.7523 1.7523 2.3578 2.3578 2.5104 2.5104 7.8954 7.8954 8.9946 8.9946 12.7549 12.7549 14.0091 14.0091 14.4649 14.4649 14.7396 14.7397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.5699-0.2515 ( 1363 PWs) bands (ev): -31.4932 -31.4932 -15.6461 -15.6461 -12.8316 -12.8316 -12.5024 -12.5024 -12.3772 -12.3772 -5.4074 -5.4074 1.6175 1.6175 2.2483 2.2483 2.6122 2.6122 6.9827 6.9827 8.9379 8.9379 13.9808 13.9808 14.3994 14.3994 14.4811 14.4811 14.7373 14.7373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.4431-0.0000 ( 1364 PWs) bands (ev): -31.4944 -31.4944 -15.6088 -15.6088 -12.8348 -12.8348 -12.4908 -12.4908 -12.4316 -12.4316 -5.2627 -5.2627 1.2822 1.2822 2.1810 2.1810 2.9952 2.9952 6.2476 6.2476 8.9178 8.9178 13.8986 13.8986 14.5000 14.5000 14.8218 14.8218 14.9950 14.9950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.4431 0.1548 ( 1363 PWs) bands (ev): -31.4952 -31.4952 -15.6491 -15.6491 -12.8094 -12.8094 -12.4605 -12.4605 -12.4165 -12.4165 -5.3003 -5.3003 1.3150 1.3150 2.2022 2.2022 2.8318 2.8318 6.5433 6.5433 8.9198 8.9198 14.1805 14.1805 14.4191 14.4191 14.5578 14.5578 14.8514 14.8514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.4431 0.3096 ( 1367 PWs) bands (ev): -31.4978 -31.4978 -15.7074 -15.7074 -12.7896 -12.7896 -12.4692 -12.4692 -12.3200 -12.3200 -5.3840 -5.3840 1.4139 1.4139 2.2590 2.2590 2.5842 2.5842 7.3099 7.3099 8.9252 8.9252 13.5917 13.5917 14.1220 14.1221 14.6790 14.6790 14.8412 14.8412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.4431 0.4644 ( 1365 PWs) bands (ev): -31.5016 -31.5016 -15.6969 -15.6969 -12.8178 -12.8178 -12.4754 -12.4754 -12.2991 -12.2991 -5.4618 -5.4618 1.6095 1.6095 2.3293 2.3293 2.5544 2.5544 8.1978 8.1978 8.9442 8.9442 12.5548 12.5548 13.8758 13.8758 14.6534 14.6534 14.8268 14.8269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.4431 0.6192 ( 1380 PWs) bands (ev): -31.5053 -31.5053 -15.6213 -15.6213 -12.8698 -12.8698 -12.5035 -12.5035 -12.3501 -12.3501 -5.5066 -5.5066 1.8732 1.8732 2.4572 2.4572 2.6372 2.6372 8.7119 8.7119 9.0477 9.0477 11.6953 11.6953 14.0209 14.0209 14.3311 14.3311 14.7516 14.8803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.4431-0.7740 ( 1386 PWs) bands (ev): -31.5068 -31.5068 -15.5743 -15.5743 -12.8972 -12.8972 -12.5411 -12.5411 -12.3654 -12.3654 -5.5198 -5.5198 1.9945 1.9945 2.5928 2.5928 2.6348 2.6348 8.7934 8.7934 9.1496 9.1496 11.3655 11.3655 13.9248 13.9248 14.1982 14.1982 14.7820 14.7831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3164 0.0967 ( 1363 PWs) bands (ev): -31.5026 -31.5026 -15.6898 -15.6898 -12.7670 -12.7670 -12.4225 -12.4225 -12.3535 -12.3535 -5.3207 -5.3207 1.1950 1.1950 2.2487 2.2487 2.9039 2.9039 6.6636 6.6636 8.7057 8.7057 13.8719 13.8719 14.2519 14.2520 14.2654 14.2654 14.9113 14.9114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3164 0.2515 ( 1367 PWs) bands (ev): -31.5022 -31.5022 -15.7509 -15.7509 -12.7377 -12.7377 -12.4062 -12.4062 -12.3008 -12.3008 -5.3848 -5.3848 1.2595 1.2595 2.2494 2.2494 2.6530 2.6530 7.2094 7.2094 8.6817 8.6817 13.7891 13.7891 14.0543 14.0543 14.6735 14.6735 14.8645 14.8645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3164 0.4063 ( 1365 PWs) bands (ev): -31.5021 -31.5021 -15.7698 -15.7698 -12.7507 -12.7507 -12.4173 -12.4173 -12.2586 -12.2586 -5.4584 -5.4584 1.4051 1.4051 2.2502 2.2502 2.5388 2.5388 7.9313 7.9313 8.6924 8.6924 13.2356 13.2356 13.7585 13.7585 14.5518 14.5518 14.9905 14.9905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3164 0.5611 ( 1362 PWs) bands (ev): -31.5027 -31.5027 -15.7105 -15.7105 -12.7989 -12.7989 -12.4568 -12.4568 -12.2954 -12.2954 -5.5065 -5.5065 1.6674 1.6674 2.3151 2.3151 2.5639 2.5639 8.2891 8.2891 8.8878 8.8878 12.5332 12.5332 13.7768 13.7768 14.5994 14.5994 14.7472 14.7472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3164 0.7159 ( 1371 PWs) bands (ev): -31.5033 -31.5033 -15.6396 -15.6396 -12.8444 -12.8444 -12.5225 -12.5225 -12.3194 -12.3194 -5.5251 -5.5251 1.8905 1.8905 2.4508 2.4508 2.5480 2.5480 8.3342 8.3342 9.0437 9.0437 12.0908 12.0908 13.9686 13.9686 14.2242 14.2243 14.8130 14.8131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3164-0.6772 ( 1368 PWs) bands (ev): -31.5032 -31.5032 -15.6522 -15.6522 -12.8362 -12.8362 -12.5099 -12.5099 -12.3167 -12.3167 -5.5227 -5.5227 1.8540 1.8540 2.4141 2.4141 2.5627 2.5627 8.3310 8.3310 9.0231 9.0231 12.1586 12.1586 13.9378 13.9378 14.3190 14.3190 14.7587 14.7587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3164-0.5224 ( 1363 PWs) bands (ev): -31.5025 -31.5025 -15.7306 -15.7306 -12.7853 -12.7853 -12.4421 -12.4421 -12.2838 -12.2838 -5.4975 -5.4975 1.5948 1.5948 2.2907 2.2907 2.5553 2.5553 8.2479 8.2479 8.8249 8.8249 12.7000 12.7000 13.7351 13.7351 14.5723 14.5723 14.8429 14.8430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3164-0.3676 ( 1367 PWs) bands (ev): -31.5020 -31.5020 -15.7728 -15.7728 -12.7430 -12.7430 -12.4132 -12.4132 -12.2605 -12.2605 -5.4416 -5.4416 1.3577 1.3577 2.2470 2.2470 2.5472 2.5472 7.7633 7.7633 8.6787 8.6787 13.4016 13.4016 13.8171 13.8171 14.5659 14.5659 15.0243 15.0244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3164-0.2128 ( 1366 PWs) bands (ev): -31.5023 -31.5023 -15.7361 -15.7361 -12.7422 -12.7422 -12.4064 -12.4064 -12.3195 -12.3195 -5.3659 -5.3659 1.2377 1.2377 2.2499 2.2499 2.7139 2.7139 7.0393 7.0393 8.6882 8.6882 13.8723 13.8723 14.1247 14.1247 14.6537 14.6537 14.7386 14.7386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3164-0.0580 ( 1366 PWs) bands (ev): -31.5027 -31.5027 -15.6795 -15.6795 -12.7743 -12.7743 -12.4292 -12.4292 -12.3563 -12.3563 -5.3120 -5.3120 1.1878 1.1878 2.2483 2.2483 2.9465 2.9465 6.5966 6.5966 8.7092 8.7092 13.7996 13.7996 14.2478 14.2478 14.2726 14.2726 14.9511 14.9511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1896 0.1935 ( 1361 PWs) bands (ev): -31.5091 -31.5091 -15.7708 -15.7708 -12.7020 -12.7020 -12.3688 -12.3688 -12.2581 -12.2581 -5.4781 -5.4781 1.3407 1.3407 2.3030 2.3030 2.7153 2.7153 7.3872 7.3872 8.4258 8.4258 13.5207 13.5207 13.8998 13.8998 14.2214 14.2214 14.6110 14.6110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1896 0.3483 ( 1368 PWs) bands (ev): -31.5056 -31.5056 -15.8150 -15.8150 -12.6921 -12.6921 -12.3652 -12.3652 -12.2231 -12.2231 -5.5312 -5.5312 1.4182 1.4182 2.2107 2.2107 2.5660 2.5660 7.8231 7.8231 8.4616 8.4616 13.4234 13.4234 13.7520 13.7520 14.3393 14.3393 14.4885 14.4885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1896 0.5031 ( 1361 PWs) bands (ev): -31.5023 -31.5023 -15.7838 -15.7838 -12.7253 -12.7253 -12.3992 -12.3992 -12.2517 -12.2517 -5.5669 -5.5669 1.6071 1.6071 2.2069 2.2069 2.5347 2.5347 7.9488 7.9488 8.6827 8.6827 13.2591 13.2591 13.6497 13.6497 14.3180 14.3180 14.4702 14.4702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1896 0.6579 ( 1368 PWs) bands (ev): -31.5005 -31.5005 -15.7058 -15.7058 -12.7828 -12.7828 -12.4664 -12.4664 -12.2955 -12.2955 -5.5786 -5.5786 1.8596 1.8596 2.3057 2.3057 2.5050 2.5050 7.9254 7.9254 8.7771 8.7771 13.0131 13.0131 13.8073 13.8073 14.2558 14.2558 14.6077 14.6077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1896 0.8127 ( 1363 PWs) bands (ev): -31.5001 -31.5001 -15.6812 -15.6812 -12.8028 -12.8028 -12.4880 -12.4880 -12.3033 -12.3033 -5.5797 -5.5797 1.9286 1.9286 2.3767 2.3767 2.4609 2.4609 7.9172 7.9172 8.7803 8.7803 12.9355 12.9355 13.8619 13.8619 14.1860 14.1860 14.4803 14.4803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1896-0.5805 ( 1365 PWs) bands (ev): -31.5012 -31.5012 -15.7449 -15.7449 -12.7534 -12.7534 -12.4318 -12.4318 -12.2779 -12.2779 -5.5750 -5.5750 1.7399 1.7399 2.2460 2.2460 2.5271 2.5271 7.9392 7.9392 8.7529 8.7529 13.1400 13.1400 13.7105 13.7105 14.2989 14.2989 14.5404 14.5404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1896-0.4257 ( 1365 PWs) bands (ev): -31.5038 -31.5038 -15.8096 -15.8096 -12.7040 -12.7040 -12.3773 -12.3773 -12.2284 -12.2284 -5.5524 -5.5524 1.4953 1.4953 2.1932 2.1932 2.5424 2.5424 7.9274 7.9274 8.5666 8.5666 13.3375 13.3375 13.6835 13.6835 14.3304 14.3304 14.4542 14.4542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1896-0.2709 ( 1366 PWs) bands (ev): -31.5074 -31.5074 -15.7999 -15.7999 -12.6912 -12.6912 -12.3620 -12.3620 -12.2374 -12.2374 -5.5051 -5.5051 1.3705 1.3705 2.2544 2.2544 2.6212 2.6212 7.6196 7.6196 8.4217 8.4217 13.5044 13.5044 13.8218 13.8218 14.3297 14.3297 14.5693 14.5693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1896-0.1161 ( 1363 PWs) bands (ev): -31.5104 -31.5104 -15.7397 -15.7397 -12.7201 -12.7201 -12.3829 -12.3829 -12.2714 -12.2714 -5.4556 -5.4556 1.3219 1.3219 2.3377 2.3377 2.8245 2.8245 7.1994 7.1994 8.4410 8.4410 13.4923 13.4923 13.8110 13.8110 14.0542 14.0542 14.4762 14.4762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1896 0.0387 ( 1364 PWs) bands (ev): -31.5111 -31.5111 -15.7196 -15.7196 -12.7346 -12.7346 -12.3936 -12.3936 -12.2763 -12.2763 -5.4428 -5.4428 1.3124 1.3124 2.3547 2.3547 2.8984 2.8984 7.0974 7.0974 8.4517 8.4517 13.4828 13.4828 13.5712 13.5712 14.0753 14.0753 14.4526 14.4526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0838-0.3870 ( 1352 PWs) bands (ev): -31.5046 -31.5046 -15.8390 -15.8390 -12.6720 -12.6720 -12.3481 -12.3481 -12.1944 -12.1944 -5.7133 -5.7133 1.9254 1.9254 1.9596 1.9596 2.5378 2.5378 8.0438 8.0438 8.5864 8.5864 13.0248 13.0248 13.4854 13.4854 13.9204 13.9204 14.3089 14.3089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0838-0.2322 ( 1364 PWs) bands (ev): -31.5050 -31.5050 -15.8003 -15.8003 -12.6939 -12.6939 -12.3673 -12.3673 -12.2266 -12.2266 -5.7018 -5.7018 1.9327 1.9327 2.0797 2.0797 2.5669 2.5669 8.0225 8.0225 8.4667 8.4667 13.1577 13.1577 13.4252 13.4252 13.8962 13.8962 14.4168 14.4168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0838-0.0774 ( 1357 PWs) bands (ev): -31.5055 -31.5055 -15.7346 -15.7346 -12.7423 -12.7423 -12.4070 -12.4070 -12.2587 -12.2587 -5.6834 -5.6834 1.9378 1.9378 2.2770 2.2770 2.6235 2.6235 7.9772 7.9772 8.3169 8.3169 13.2265 13.2265 13.3460 13.3460 13.7809 13.7809 14.2908 14.2908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2106-0.2902 ( 1358 PWs) bands (ev): -31.5020 -31.5020 -15.7975 -15.7975 -12.7021 -12.7021 -12.3749 -12.3749 -12.2443 -12.2443 -5.6482 -5.6482 1.7639 1.7639 2.1383 2.1383 2.5365 2.5365 7.8276 7.8276 8.5010 8.5010 13.3448 13.3448 13.6796 13.6796 14.0891 14.0892 14.4076 14.4076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2106-0.1354 ( 1364 PWs) bands (ev): -31.5004 -31.5004 -15.7319 -15.7319 -12.7472 -12.7472 -12.4141 -12.4141 -12.2883 -12.2883 -5.6050 -5.6050 1.7396 1.7396 2.2458 2.2458 2.6266 2.6266 7.4540 7.4540 8.4072 8.4072 13.5875 13.5875 13.8396 13.8396 14.1606 14.1606 14.4367 14.4367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2106 0.0193 ( 1359 PWs) bands (ev): -31.5000 -31.5000 -15.6999 -15.6999 -12.7752 -12.7752 -12.4366 -12.4366 -12.2972 -12.2972 -5.5886 -5.5886 1.7336 1.7336 2.2808 2.2808 2.6935 2.6935 7.3257 7.3257 8.3850 8.3850 13.6408 13.6408 13.8335 13.8335 14.0781 14.0781 14.2866 14.2866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2106 0.1741 ( 1366 PWs) bands (ev): -31.5007 -31.5007 -15.7492 -15.7492 -12.7337 -12.7337 -12.4021 -12.4021 -12.2809 -12.2809 -5.6147 -5.6147 1.7435 1.7435 2.2222 2.2222 2.5957 2.5957 7.5340 7.5340 8.4227 8.4227 13.5468 13.5468 13.8101 13.8101 14.1764 14.1764 14.5389 14.5389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2106 0.3289 ( 1360 PWs) bands (ev): -31.5026 -31.5026 -15.8071 -15.8071 -12.6968 -12.6968 -12.3711 -12.3711 -12.2328 -12.2328 -5.6587 -5.6587 1.7769 1.7769 2.1178 2.1178 2.5320 2.5320 7.9223 7.9223 8.5383 8.5383 13.2655 13.2655 13.6197 13.6197 14.0341 14.0341 14.3830 14.3830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2106-1.0642 ( 1364 PWs) bands (ev): -31.5055 -31.5055 -15.7942 -15.7942 -12.7027 -12.7027 -12.3755 -12.3755 -12.2363 -12.2363 -5.6861 -5.6861 1.9037 1.9037 2.1198 2.1198 2.5691 2.5691 8.1807 8.1807 8.6727 8.6727 12.9646 12.9646 13.3181 13.3181 13.9293 13.9293 14.3953 14.3953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2106-0.9094 ( 1365 PWs) bands (ev): -31.5083 -31.5083 -15.7250 -15.7250 -12.7408 -12.7408 -12.4148 -12.4148 -12.2787 -12.2787 -5.6906 -5.6906 2.0487 2.0487 2.2850 2.2850 2.6277 2.6277 8.3259 8.3259 8.6214 8.6214 12.4844 12.4844 13.3707 13.3707 13.8859 13.8859 14.4652 14.4652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2106-0.7546 ( 1371 PWs) bands (ev): -31.5092 -31.5092 -15.6920 -15.6920 -12.7627 -12.7627 -12.4394 -12.4394 -12.2891 -12.2891 -5.6893 -5.6893 2.0774 2.0774 2.4059 2.4059 2.6370 2.6370 8.4165 8.4165 8.5274 8.5274 12.3027 12.3027 13.4058 13.4058 13.7165 13.7165 14.3004 14.3004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2106-0.5998 ( 1369 PWs) bands (ev): -31.5077 -31.5077 -15.7430 -15.7430 -12.7300 -12.7300 -12.4025 -12.4025 -12.2706 -12.2706 -5.6908 -5.6908 2.0259 2.0259 2.2290 2.2290 2.6166 2.6166 8.2919 8.2919 8.6506 8.6506 12.5947 12.5947 13.3449 13.3449 13.9231 13.9231 14.5311 14.5311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2106-0.4450 ( 1366 PWs) bands (ev): -31.5048 -31.5048 -15.8051 -15.8051 -12.6975 -12.6975 -12.3715 -12.3715 -12.2276 -12.2276 -5.6818 -5.6818 1.8599 1.8599 2.1064 2.1064 2.5540 2.5540 8.1333 8.1333 8.6516 8.6516 13.0548 13.0548 13.3718 13.3718 13.9339 13.9339 14.3760 14.3760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3373-0.1935 ( 1363 PWs) bands (ev): -31.4957 -31.4957 -15.6920 -15.6920 -12.7813 -12.7813 -12.4437 -12.4437 -12.3564 -12.3564 -5.4918 -5.4918 1.6252 1.6252 2.2415 2.2415 2.6285 2.6285 7.0807 7.0807 8.6627 8.6627 14.0276 14.0276 14.1886 14.1886 14.5145 14.5145 14.5272 14.5272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3373-0.0387 ( 1372 PWs) bands (ev): -31.4937 -31.4937 -15.6352 -15.6352 -12.8228 -12.8228 -12.4937 -12.4937 -12.3733 -12.3733 -5.4482 -5.4482 1.5937 1.5937 2.2320 2.2320 2.7972 2.7972 6.7218 6.7218 8.6318 8.6318 13.9581 13.9581 14.2012 14.2012 14.5109 14.5109 14.7350 14.7351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3373 0.1161 ( 1364 PWs) bands (ev): -31.4944 -31.4944 -15.6574 -15.6574 -12.8052 -12.8052 -12.4719 -12.4719 -12.3710 -12.3710 -5.4639 -5.4639 1.6043 1.6043 2.2359 2.2359 2.7296 2.7296 6.8452 6.8452 8.6423 8.6423 14.0894 14.0894 14.1666 14.1666 14.4882 14.4882 14.6484 14.6484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3373 0.2709 ( 1361 PWs) bands (ev): -31.4975 -31.4975 -15.7247 -15.7247 -12.7622 -12.7622 -12.4316 -12.4316 -12.3205 -12.3205 -5.5258 -5.5258 1.6573 1.6573 2.2436 2.2436 2.5459 2.5459 7.4015 7.4015 8.6921 8.6921 13.7725 13.7725 14.0186 14.0186 14.3934 14.3934 14.5655 14.5655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3373 0.4257 ( 1365 PWs) bands (ev): -31.5026 -31.5026 -15.7408 -15.7408 -12.7561 -12.7561 -12.4327 -12.4327 -12.2768 -12.2768 -5.5886 -5.5886 1.7810 1.7810 2.2559 2.2559 2.5442 2.5442 8.1040 8.1040 8.7777 8.7777 12.8970 12.8970 13.6460 13.6460 14.2806 14.2806 14.5409 14.5409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3373-0.9675 ( 1374 PWs) bands (ev): -31.5078 -31.5078 -15.6814 -15.6814 -12.7867 -12.7867 -12.4466 -12.4466 -12.3235 -12.3235 -5.6239 -5.6239 1.9872 1.9872 2.3792 2.3792 2.6472 2.6472 8.5502 8.5502 8.8806 8.8806 11.9994 11.9994 13.6489 13.6489 14.1296 14.1296 14.6146 14.6147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3373-0.8127 ( 1380 PWs) bands (ev): -31.5106 -31.5106 -15.6212 -15.6212 -12.8176 -12.8176 -12.4863 -12.4863 -12.3512 -12.3512 -5.6347 -5.6347 2.1032 2.1032 2.5698 2.5698 2.6867 2.6867 8.7116 8.7116 8.9068 8.9068 11.5282 11.5282 13.6248 13.6248 13.8237 13.8238 14.5717 14.5717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3373-0.6579 ( 1374 PWs) bands (ev): -31.5096 -31.5096 -15.6444 -15.6444 -12.8054 -12.8054 -12.4678 -12.4678 -12.3439 -12.3439 -5.6315 -5.6315 2.0651 2.0651 2.4828 2.4828 2.6820 2.6820 8.6564 8.6564 8.9050 8.9050 11.6913 11.6913 13.7071 13.7071 13.8990 13.8990 14.6205 14.6205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3373-0.5031 ( 1362 PWs) bands (ev): -31.5053 -31.5053 -15.7177 -15.7177 -12.7684 -12.7684 -12.4359 -12.4359 -12.2942 -12.2942 -5.6100 -5.6100 1.8820 1.8820 2.3000 2.3000 2.5944 2.5944 8.3732 8.3732 8.8320 8.8320 12.4179 12.4179 13.6013 13.6013 14.2398 14.2399 14.5602 14.5618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3373-0.3483 ( 1359 PWs) bands (ev): -31.4999 -31.4999 -15.7433 -15.7433 -12.7534 -12.7534 -12.4311 -12.4311 -12.2864 -12.2864 -5.5597 -5.5597 1.7062 1.7062 2.2424 2.2424 2.5195 2.5195 7.7620 7.7620 8.7304 8.7304 13.3736 13.3736 13.7994 13.7994 14.3216 14.3216 14.5449 14.5449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4641-0.0967 ( 1363 PWs) bands (ev): -31.4893 -31.4893 -15.5774 -15.5774 -12.8730 -12.8730 -12.5347 -12.5347 -12.4388 -12.4388 -5.3359 -5.3359 1.5513 1.5513 2.1757 2.1757 2.8599 2.8599 6.3661 6.3661 8.8982 8.8982 14.0567 14.0567 14.6375 14.6375 14.8861 14.8861 14.9714 14.9714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4641 0.0580 ( 1365 PWs) bands (ev): -31.4888 -31.4888 -15.5658 -15.5658 -12.8810 -12.8810 -12.5472 -12.5472 -12.4397 -12.4397 -5.3263 -5.3263 1.5437 1.5437 2.1675 2.1675 2.9007 2.9007 6.2921 6.2921 8.8933 8.8933 13.9832 13.9832 14.6532 14.6532 14.9311 14.9311 15.0943 15.0944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4641 0.2128 ( 1360 PWs) bands (ev): -31.4919 -31.4919 -15.6292 -15.6292 -12.8407 -12.8407 -12.5024 -12.5024 -12.4028 -12.4028 -5.3863 -5.3863 1.5956 1.5956 2.2245 2.2245 2.6740 2.6740 6.7873 6.7873 8.9255 8.9255 14.2278 14.2278 14.4109 14.4109 14.5232 14.5232 14.7522 14.7522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4641 0.3676 ( 1368 PWs) bands (ev): -31.4979 -31.4979 -15.6733 -15.6733 -12.8201 -12.8201 -12.5099 -12.5099 -12.3143 -12.3143 -5.4714 -5.4714 1.7100 1.7100 2.3311 2.3311 2.5075 2.5075 7.6612 7.6612 8.9800 8.9800 13.0679 13.0679 14.0856 14.0856 14.5105 14.5107 14.7343 14.7346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4641 0.5224 ( 1372 PWs) bands (ev): -31.5049 -31.5049 -15.6358 -15.6358 -12.8461 -12.8461 -12.5092 -12.5092 -12.3310 -12.3310 -5.5355 -5.5355 1.9095 1.9095 2.4501 2.4501 2.6005 2.6005 8.5185 8.5185 9.0365 9.0365 11.8879 11.8879 13.9480 13.9480 14.2224 14.2224 14.7721 14.7721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4641-0.8707 ( 1379 PWs) bands (ev): -31.5099 -31.5099 -15.5605 -15.5605 -12.8868 -12.8868 -12.5251 -12.5251 -12.3903 -12.3903 -5.5656 -5.5656 2.0851 2.0851 2.6409 2.6409 2.7300 2.7300 8.9757 8.9757 9.0871 9.0871 11.1171 11.1171 13.6645 13.6645 14.2540 14.2540 14.5510 14.5510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4641-0.7159 ( 1381 PWs) bands (ev): -31.5106 -31.5106 -15.5483 -15.5483 -12.8931 -12.8931 -12.5318 -12.5318 -12.3964 -12.3964 -5.5686 -5.5686 2.1060 2.1060 2.6811 2.6811 2.7424 2.7424 9.0147 9.0147 9.1007 9.1007 11.0242 11.0242 13.5641 13.5641 14.3222 14.3223 14.5051 14.5051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4641-0.5611 ( 1380 PWs) bands (ev): -31.5065 -31.5065 -15.6167 -15.6167 -12.8570 -12.8570 -12.5098 -12.5098 -12.3484 -12.3484 -5.5461 -5.5461 1.9636 1.9636 2.4930 2.4930 2.6395 2.6395 8.6787 8.6787 9.0494 9.0494 11.6433 11.6433 13.9777 13.9777 14.1177 14.1177 14.7879 14.8437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4641-0.4063 ( 1369 PWs) bands (ev): -31.4997 -31.4997 -15.6717 -15.6717 -12.8226 -12.8226 -12.5109 -12.5109 -12.3070 -12.3070 -5.4905 -5.4905 1.7523 1.7523 2.3578 2.3578 2.5104 2.5104 7.8954 7.8954 8.9946 8.9946 12.7549 12.7549 14.0091 14.0091 14.4648 14.4648 14.7397 14.7398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4641-0.2515 ( 1363 PWs) bands (ev): -31.4932 -31.4932 -15.6461 -15.6461 -12.8316 -12.8316 -12.5024 -12.5024 -12.3772 -12.3772 -5.4074 -5.4074 1.6175 1.6175 2.2483 2.2483 2.6122 2.6122 6.9827 6.9827 8.9379 8.9379 13.9808 13.9808 14.3994 14.3995 14.4811 14.4811 14.7373 14.7374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4231-0.7740 ( 1338 PWs) bands (ev): -31.4866 -31.4866 -15.5267 -15.5267 -12.9157 -12.9157 -12.5787 -12.5787 -12.4634 -12.4634 -5.2713 -5.2713 1.5326 1.5326 2.1291 2.1291 2.9786 2.9786 6.0786 6.0786 9.0010 9.0010 13.9270 13.9271 14.8276 14.8277 14.9942 14.9942 15.3228 15.7044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4231-0.6192 ( 1346 PWs) bands (ev): -31.4886 -31.4886 -15.5702 -15.5702 -12.8873 -12.8873 -12.5402 -12.5402 -12.4491 -12.4491 -5.3108 -5.3108 1.5658 1.5658 2.1689 2.1689 2.8167 2.8167 6.3888 6.3888 9.0200 9.0200 14.1791 14.1791 14.7245 14.7245 14.7906 14.7906 14.8281 14.8281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4231-0.4644 ( 1364 PWs) bands (ev): -31.4942 -31.4942 -15.6341 -15.6341 -12.8524 -12.8524 -12.5408 -12.5408 -12.3506 -12.3506 -5.3988 -5.3988 1.6613 1.6613 2.2894 2.2894 2.5584 2.5584 7.2050 7.2050 9.0672 9.0672 13.4863 13.4863 14.3538 14.3538 14.4348 14.4348 14.8401 14.8401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4231-0.3096 ( 1380 PWs) bands (ev): -31.5017 -31.5017 -15.6274 -15.6274 -12.8639 -12.8639 -12.5447 -12.5447 -12.3192 -12.3192 -5.4807 -5.4807 1.8342 1.8342 2.4750 2.4750 2.5024 2.5024 8.2006 8.2006 9.1194 9.1194 12.1683 12.1683 14.0758 14.0758 14.2527 14.2527 14.8802 14.8802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4231-0.1548 ( 1390 PWs) bands (ev): -31.5082 -31.5082 -15.5539 -15.5539 -12.9087 -12.9087 -12.5431 -12.5431 -12.3828 -12.3828 -5.5283 -5.5283 2.0392 2.0392 2.6388 2.6388 2.6793 2.6793 8.9314 8.9314 9.1571 9.1571 11.1623 11.1623 13.7886 13.7886 14.3109 14.3109 14.6409 14.6409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4231-1.5480 ( 1404 PWs) bands (ev): -31.5109 -31.5109 -15.5076 -15.5076 -12.9337 -12.9337 -12.5588 -12.5588 -12.4134 -12.4134 -5.5425 -5.5425 2.1221 2.1221 2.7486 2.7486 2.7769 2.7769 9.1553 9.1553 9.1831 9.1831 10.7823 10.7823 13.4445 13.4446 14.4141 14.4142 14.9367 14.9367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.8190 ev ! total energy = -139.95435467 Ry Harris-Foulkes estimate = -139.95435467 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -41.53987060 Ry hartree contribution = 32.05971720 Ry xc contribution = -27.25811083 Ry ewald contribution = -103.21609044 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file CaO2.save init_run : 2.21s CPU 2.45s WALL ( 1 calls) electrons : 147.44s CPU 168.75s WALL ( 1 calls) Called by init_run: wfcinit : 2.05s CPU 2.21s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 131.78s CPU 152.44s WALL ( 14 calls) sum_band : 15.30s CPU 15.64s WALL ( 14 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 15 calls) v_h : 0.00s CPU 0.00s WALL ( 15 calls) v_xc : 0.04s CPU 0.04s WALL ( 15 calls) newd : 0.27s CPU 0.28s WALL ( 15 calls) mix_rho : 0.03s CPU 0.03s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.33s WALL ( 8439 calls) cegterg : 128.98s CPU 132.19s WALL ( 4074 calls) Called by sum_band: sum_band:bec : 4.53s CPU 4.64s WALL ( 4074 calls) addusdens : 0.14s CPU 0.14s WALL ( 14 calls) Called by *egterg: h_psi : 55.59s CPU 57.51s WALL ( 22584 calls) s_psi : 2.27s CPU 2.27s WALL ( 22584 calls) g_psi : 0.10s CPU 0.12s WALL ( 18219 calls) cdiaghg : 63.98s CPU 64.70s WALL ( 22293 calls) cegterg:over : 3.08s CPU 3.32s WALL ( 18219 calls) cegterg:upda : 2.44s CPU 2.47s WALL ( 18219 calls) cegterg:last : 0.88s CPU 0.97s WALL ( 4366 calls) cdiaghg:chol : 3.24s CPU 3.25s WALL ( 22293 calls) cdiaghg:inve : 1.17s CPU 1.14s WALL ( 22293 calls) cdiaghg:para : 4.03s CPU 4.16s WALL ( 44586 calls) Called by h_psi: h_psi:vloc : 50.08s CPU 51.89s WALL ( 22584 calls) h_psi:vnl : 5.44s CPU 5.53s WALL ( 22584 calls) add_vuspsi : 2.80s CPU 2.92s WALL ( 22584 calls) General routines calbec : 3.28s CPU 3.25s WALL ( 26658 calls) fft : 0.09s CPU 0.09s WALL ( 449 calls) ffts : 0.01s CPU 0.01s WALL ( 116 calls) fftw : 54.11s CPU 55.79s WALL ( 1646124 calls) interpolate : 0.03s CPU 0.03s WALL ( 116 calls) Parallel routines fft_scatter : 33.61s CPU 35.01s WALL ( 1646689 calls) PWSCF : 2m35.57s CPU 3m21.27s WALL This run was terminated on: 16:29:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=