Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:56:33 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 34 10 887 659 116 Max 43 35 11 888 673 120 Sum 1517 1239 391 31947 23961 4255 bravais-lattice index = 14 lattice parameter (alat) = 9.5431 a.u. unit-cell volume = 323.9741 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 67.0000 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)= 9.543116 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.765708 celldm(5)= 0.765708 celldm(6)= 0.765708 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.765708 0.643189 0.000000 ) a(3) = ( 0.765708 0.278922 0.579564 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.190487 -0.748244 ) b(2) = ( 0.000000 1.554754 -0.748244 ) b(3) = ( 0.000000 0.000000 1.725436 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 3 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) H 1.00 1.00790 H( 1.00) 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 365 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1917151), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.3834301), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.5751452), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.7668603), wk = 0.0027435 k( 6) = ( 0.0000000 0.1727504 -0.0831382), wk = 0.0027435 k( 7) = ( 0.0000000 0.1727504 0.1085769), wk = 0.0027435 k( 8) = ( 0.0000000 0.1727504 0.3002920), wk = 0.0027435 k( 9) = ( 0.0000000 0.1727504 0.4920070), wk = 0.0027435 k( 10) = ( 0.0000000 0.1727504 0.6837221), wk = 0.0027435 k( 11) = ( 0.0000000 0.1727504 -0.8499984), wk = 0.0027435 k( 12) = ( 0.0000000 0.1727504 -0.6582834), wk = 0.0027435 k( 13) = ( 0.0000000 0.1727504 -0.4665683), wk = 0.0027435 k( 14) = ( 0.0000000 0.1727504 -0.2748532), wk = 0.0027435 k( 15) = ( 0.0000000 0.3455009 -0.1662763), wk = 0.0027435 k( 16) = ( 0.0000000 0.3455009 0.0254387), wk = 0.0027435 k( 17) = ( 0.0000000 0.3455009 0.2171538), wk = 0.0027435 k( 18) = ( 0.0000000 0.3455009 0.4088689), wk = 0.0027435 k( 19) = ( 0.0000000 0.3455009 0.6005839), wk = 0.0027435 k( 20) = ( 0.0000000 0.3455009 -0.9331366), wk = 0.0027435 k( 21) = ( 0.0000000 0.3455009 -0.7414215), wk = 0.0027435 k( 22) = ( 0.0000000 0.3455009 -0.5497065), wk = 0.0027435 k( 23) = ( 0.0000000 0.3455009 -0.3579914), wk = 0.0027435 k( 24) = ( 0.0000000 0.5182513 -0.2494145), wk = 0.0027435 k( 25) = ( 0.0000000 0.5182513 -0.0576995), wk = 0.0027435 k( 26) = ( 0.0000000 0.5182513 0.1340156), wk = 0.0027435 k( 27) = ( 0.0000000 0.5182513 0.3257307), wk = 0.0027435 k( 28) = ( 0.0000000 0.5182513 0.5174458), wk = 0.0027435 k( 29) = ( 0.0000000 0.5182513 -1.0162748), wk = 0.0027435 k( 30) = ( 0.0000000 0.5182513 -0.8245597), wk = 0.0027435 k( 31) = ( 0.0000000 0.5182513 -0.6328447), wk = 0.0027435 k( 32) = ( 0.0000000 0.5182513 -0.4411296), wk = 0.0027435 k( 33) = ( 0.0000000 0.6910017 -0.3325527), wk = 0.0027435 k( 34) = ( 0.0000000 0.6910017 -0.1408376), wk = 0.0027435 k( 35) = ( 0.0000000 0.6910017 0.0508774), wk = 0.0027435 k( 36) = ( 0.0000000 0.6910017 0.2425925), wk = 0.0027435 k( 37) = ( 0.0000000 0.6910017 0.4343076), wk = 0.0027435 k( 38) = ( 0.0000000 0.6910017 -1.0994130), wk = 0.0027435 k( 39) = ( 0.0000000 0.6910017 -0.9076979), wk = 0.0027435 k( 40) = ( 0.0000000 0.6910017 -0.7159828), wk = 0.0027435 k( 41) = ( 0.0000000 0.6910017 -0.5242678), wk = 0.0027435 k( 42) = ( 0.1111111 -0.1322763 -0.0831382), wk = 0.0027435 k( 43) = ( 0.1111111 -0.1322763 0.1085769), wk = 0.0027435 k( 44) = ( 0.1111111 -0.1322763 0.3002920), wk = 0.0027435 k( 45) = ( 0.1111111 -0.1322763 0.4920070), wk = 0.0027435 k( 46) = ( 0.1111111 -0.1322763 0.6837221), wk = 0.0027435 k( 47) = ( 0.1111111 -0.1322763 -0.8499984), wk = 0.0027435 k( 48) = ( 0.1111111 -0.1322763 -0.6582834), wk = 0.0027435 k( 49) = ( 0.1111111 -0.1322763 -0.4665683), wk = 0.0027435 k( 50) = ( 0.1111111 -0.1322763 -0.2748532), wk = 0.0027435 k( 51) = ( 0.1111111 0.0404741 -0.1662763), wk = 0.0027435 k( 52) = ( 0.1111111 0.0404741 0.0254387), wk = 0.0027435 k( 53) = ( 0.1111111 0.0404741 0.2171538), wk = 0.0027435 k( 54) = ( 0.1111111 0.0404741 0.4088689), wk = 0.0027435 k( 55) = ( 0.1111111 0.0404741 0.6005839), wk = 0.0027435 k( 56) = ( 0.1111111 0.0404741 -0.9331366), wk = 0.0027435 k( 57) = ( 0.1111111 0.0404741 -0.7414215), wk = 0.0027435 k( 58) = ( 0.1111111 0.0404741 -0.5497065), wk = 0.0027435 k( 59) = ( 0.1111111 0.0404741 -0.3579914), wk = 0.0027435 k( 60) = ( 0.1111111 0.2132245 -0.2494145), wk = 0.0027435 k( 61) = ( 0.1111111 0.2132245 -0.0576995), wk = 0.0027435 k( 62) = ( 0.1111111 0.2132245 0.1340156), wk = 0.0027435 k( 63) = ( 0.1111111 0.2132245 0.3257307), wk = 0.0027435 k( 64) = ( 0.1111111 0.2132245 0.5174458), wk = 0.0027435 k( 65) = ( 0.1111111 0.2132245 -1.0162748), wk = 0.0027435 k( 66) = ( 0.1111111 0.2132245 -0.8245597), wk = 0.0027435 k( 67) = ( 0.1111111 0.2132245 -0.6328447), wk = 0.0027435 k( 68) = ( 0.1111111 0.2132245 -0.4411296), wk = 0.0027435 k( 69) = ( 0.1111111 0.3859749 -0.3325527), wk = 0.0027435 k( 70) = ( 0.1111111 0.3859749 -0.1408376), wk = 0.0027435 k( 71) = ( 0.1111111 0.3859749 0.0508774), wk = 0.0027435 k( 72) = ( 0.1111111 0.3859749 0.2425925), wk = 0.0027435 k( 73) = ( 0.1111111 0.3859749 0.4343076), wk = 0.0027435 k( 74) = ( 0.1111111 0.3859749 -1.0994130), wk = 0.0027435 k( 75) = ( 0.1111111 0.3859749 -0.9076979), wk = 0.0027435 k( 76) = ( 0.1111111 0.3859749 -0.7159828), wk = 0.0027435 k( 77) = ( 0.1111111 0.3859749 -0.5242678), wk = 0.0027435 k( 78) = ( 0.1111111 0.5587254 -0.4156909), wk = 0.0027435 k( 79) = ( 0.1111111 0.5587254 -0.2239758), wk = 0.0027435 k( 80) = ( 0.1111111 0.5587254 -0.0322607), wk = 0.0027435 k( 81) = ( 0.1111111 0.5587254 0.1594543), wk = 0.0027435 k( 82) = ( 0.1111111 0.5587254 0.3511694), wk = 0.0027435 k( 83) = ( 0.1111111 0.5587254 -1.1825511), wk = 0.0027435 k( 84) = ( 0.1111111 0.5587254 -0.9908361), wk = 0.0027435 k( 85) = ( 0.1111111 0.5587254 -0.7991210), wk = 0.0027435 k( 86) = ( 0.1111111 0.5587254 -0.6074059), wk = 0.0027435 k( 87) = ( 0.1111111 -0.8232781 0.2494145), wk = 0.0027435 k( 88) = ( 0.1111111 -0.8232781 0.4411296), wk = 0.0027435 k( 89) = ( 0.1111111 -0.8232781 0.6328447), wk = 0.0027435 k( 90) = ( 0.1111111 -0.8232781 0.8245597), wk = 0.0027435 k( 91) = ( 0.1111111 -0.8232781 1.0162748), wk = 0.0027435 k( 92) = ( 0.1111111 -0.8232781 -0.5174458), wk = 0.0027435 k( 93) = ( 0.1111111 -0.8232781 -0.3257307), wk = 0.0027435 k( 94) = ( 0.1111111 -0.8232781 -0.1340156), wk = 0.0027435 k( 95) = ( 0.1111111 -0.8232781 0.0576995), wk = 0.0027435 k( 96) = ( 0.1111111 -0.6505276 0.1662763), wk = 0.0027435 k( 97) = ( 0.1111111 -0.6505276 0.3579914), wk = 0.0027435 k( 98) = ( 0.1111111 -0.6505276 0.5497065), wk = 0.0027435 k( 99) = ( 0.1111111 -0.6505276 0.7414215), wk = 0.0027435 k( 100) = ( 0.1111111 -0.6505276 0.9331366), wk = 0.0027435 k( 101) = ( 0.1111111 -0.6505276 -0.6005839), wk = 0.0027435 k( 102) = ( 0.1111111 -0.6505276 -0.4088689), wk = 0.0027435 k( 103) = ( 0.1111111 -0.6505276 -0.2171538), wk = 0.0027435 k( 104) = ( 0.1111111 -0.6505276 -0.0254387), wk = 0.0027435 k( 105) = ( 0.1111111 -0.4777772 0.0831382), wk = 0.0027435 k( 106) = ( 0.1111111 -0.4777772 0.2748532), wk = 0.0027435 k( 107) = ( 0.1111111 -0.4777772 0.4665683), wk = 0.0027435 k( 108) = ( 0.1111111 -0.4777772 0.6582834), wk = 0.0027435 k( 109) = ( 0.1111111 -0.4777772 0.8499984), wk = 0.0027435 k( 110) = ( 0.1111111 -0.4777772 -0.6837221), wk = 0.0027435 k( 111) = ( 0.1111111 -0.4777772 -0.4920070), wk = 0.0027435 k( 112) = ( 0.1111111 -0.4777772 -0.3002920), wk = 0.0027435 k( 113) = ( 0.1111111 -0.4777772 -0.1085769), wk = 0.0027435 k( 114) = ( 0.1111111 -0.3050268 0.0000000), wk = 0.0027435 k( 115) = ( 0.1111111 -0.3050268 0.1917151), wk = 0.0027435 k( 116) = ( 0.1111111 -0.3050268 0.3834301), wk = 0.0027435 k( 117) = ( 0.1111111 -0.3050268 0.5751452), wk = 0.0027435 k( 118) = ( 0.1111111 -0.3050268 0.7668603), wk = 0.0027435 k( 119) = ( 0.1111111 -0.3050268 -0.7668603), wk = 0.0027435 k( 120) = ( 0.1111111 -0.3050268 -0.5751452), wk = 0.0027435 k( 121) = ( 0.1111111 -0.3050268 -0.3834301), wk = 0.0027435 k( 122) = ( 0.1111111 -0.3050268 -0.1917151), wk = 0.0027435 k( 123) = ( 0.2222222 -0.2645527 -0.1662763), wk = 0.0027435 k( 124) = ( 0.2222222 -0.2645527 0.0254387), wk = 0.0027435 k( 125) = ( 0.2222222 -0.2645527 0.2171538), wk = 0.0027435 k( 126) = ( 0.2222222 -0.2645527 0.4088689), wk = 0.0027435 k( 127) = ( 0.2222222 -0.2645527 0.6005839), wk = 0.0027435 k( 128) = ( 0.2222222 -0.2645527 -0.9331366), wk = 0.0027435 k( 129) = ( 0.2222222 -0.2645527 -0.7414215), wk = 0.0027435 k( 130) = ( 0.2222222 -0.2645527 -0.5497065), wk = 0.0027435 k( 131) = ( 0.2222222 -0.2645527 -0.3579914), wk = 0.0027435 k( 132) = ( 0.2222222 -0.0918023 -0.2494145), wk = 0.0027435 k( 133) = ( 0.2222222 -0.0918023 -0.0576995), wk = 0.0027435 k( 134) = ( 0.2222222 -0.0918023 0.1340156), wk = 0.0027435 k( 135) = ( 0.2222222 -0.0918023 0.3257307), wk = 0.0027435 k( 136) = ( 0.2222222 -0.0918023 0.5174458), wk = 0.0027435 k( 137) = ( 0.2222222 -0.0918023 -1.0162748), wk = 0.0027435 k( 138) = ( 0.2222222 -0.0918023 -0.8245597), wk = 0.0027435 k( 139) = ( 0.2222222 -0.0918023 -0.6328447), wk = 0.0027435 k( 140) = ( 0.2222222 -0.0918023 -0.4411296), wk = 0.0027435 k( 141) = ( 0.2222222 0.0809482 -0.3325527), wk = 0.0027435 k( 142) = ( 0.2222222 0.0809482 -0.1408376), wk = 0.0027435 k( 143) = ( 0.2222222 0.0809482 0.0508774), wk = 0.0027435 k( 144) = ( 0.2222222 0.0809482 0.2425925), wk = 0.0027435 k( 145) = ( 0.2222222 0.0809482 0.4343076), wk = 0.0027435 k( 146) = ( 0.2222222 0.0809482 -1.0994130), wk = 0.0027435 k( 147) = ( 0.2222222 0.0809482 -0.9076979), wk = 0.0027435 k( 148) = ( 0.2222222 0.0809482 -0.7159828), wk = 0.0027435 k( 149) = ( 0.2222222 0.0809482 -0.5242678), wk = 0.0027435 k( 150) = ( 0.2222222 0.2536986 -0.4156909), wk = 0.0027435 k( 151) = ( 0.2222222 0.2536986 -0.2239758), wk = 0.0027435 k( 152) = ( 0.2222222 0.2536986 -0.0322607), wk = 0.0027435 k( 153) = ( 0.2222222 0.2536986 0.1594543), wk = 0.0027435 k( 154) = ( 0.2222222 0.2536986 0.3511694), wk = 0.0027435 k( 155) = ( 0.2222222 0.2536986 -1.1825511), wk = 0.0027435 k( 156) = ( 0.2222222 0.2536986 -0.9908361), wk = 0.0027435 k( 157) = ( 0.2222222 0.2536986 -0.7991210), wk = 0.0027435 k( 158) = ( 0.2222222 0.2536986 -0.6074059), wk = 0.0027435 k( 159) = ( 0.2222222 0.4264490 -0.4988290), wk = 0.0027435 k( 160) = ( 0.2222222 0.4264490 -0.3071140), wk = 0.0027435 k( 161) = ( 0.2222222 0.4264490 -0.1153989), wk = 0.0027435 k( 162) = ( 0.2222222 0.4264490 0.0763162), wk = 0.0027435 k( 163) = ( 0.2222222 0.4264490 0.2680312), wk = 0.0027435 k( 164) = ( 0.2222222 0.4264490 -1.2656893), wk = 0.0027435 k( 165) = ( 0.2222222 0.4264490 -1.0739742), wk = 0.0027435 k( 166) = ( 0.2222222 0.4264490 -0.8822592), wk = 0.0027435 k( 167) = ( 0.2222222 0.4264490 -0.6905441), wk = 0.0027435 k( 168) = ( 0.2222222 -0.9555544 0.1662763), wk = 0.0027435 k( 169) = ( 0.2222222 -0.9555544 0.3579914), wk = 0.0027435 k( 170) = ( 0.2222222 -0.9555544 0.5497065), wk = 0.0027435 k( 171) = ( 0.2222222 -0.9555544 0.7414215), wk = 0.0027435 k( 172) = ( 0.2222222 -0.9555544 0.9331366), wk = 0.0027435 k( 173) = ( 0.2222222 -0.9555544 -0.6005839), wk = 0.0027435 k( 174) = ( 0.2222222 -0.9555544 -0.4088689), wk = 0.0027435 k( 175) = ( 0.2222222 -0.9555544 -0.2171538), wk = 0.0027435 k( 176) = ( 0.2222222 -0.9555544 -0.0254387), wk = 0.0027435 k( 177) = ( 0.2222222 -0.7828040 0.0831382), wk = 0.0027435 k( 178) = ( 0.2222222 -0.7828040 0.2748532), wk = 0.0027435 k( 179) = ( 0.2222222 -0.7828040 0.4665683), wk = 0.0027435 k( 180) = ( 0.2222222 -0.7828040 0.6582834), wk = 0.0027435 k( 181) = ( 0.2222222 -0.7828040 0.8499984), wk = 0.0027435 k( 182) = ( 0.2222222 -0.7828040 -0.6837221), wk = 0.0027435 k( 183) = ( 0.2222222 -0.7828040 -0.4920070), wk = 0.0027435 k( 184) = ( 0.2222222 -0.7828040 -0.3002920), wk = 0.0027435 k( 185) = ( 0.2222222 -0.7828040 -0.1085769), wk = 0.0027435 k( 186) = ( 0.2222222 -0.6100536 0.0000000), wk = 0.0027435 k( 187) = ( 0.2222222 -0.6100536 0.1917151), wk = 0.0027435 k( 188) = ( 0.2222222 -0.6100536 0.3834301), wk = 0.0027435 k( 189) = ( 0.2222222 -0.6100536 0.5751452), wk = 0.0027435 k( 190) = ( 0.2222222 -0.6100536 0.7668603), wk = 0.0027435 k( 191) = ( 0.2222222 -0.6100536 -0.7668603), wk = 0.0027435 k( 192) = ( 0.2222222 -0.6100536 -0.5751452), wk = 0.0027435 k( 193) = ( 0.2222222 -0.6100536 -0.3834301), wk = 0.0027435 k( 194) = ( 0.2222222 -0.6100536 -0.1917151), wk = 0.0027435 k( 195) = ( 0.2222222 -0.4373031 -0.0831382), wk = 0.0027435 k( 196) = ( 0.2222222 -0.4373031 0.1085769), wk = 0.0027435 k( 197) = ( 0.2222222 -0.4373031 0.3002920), wk = 0.0027435 k( 198) = ( 0.2222222 -0.4373031 0.4920070), wk = 0.0027435 k( 199) = ( 0.2222222 -0.4373031 0.6837221), wk = 0.0027435 k( 200) = ( 0.2222222 -0.4373031 -0.8499984), wk = 0.0027435 k( 201) = ( 0.2222222 -0.4373031 -0.6582834), wk = 0.0027435 k( 202) = ( 0.2222222 -0.4373031 -0.4665683), wk = 0.0027435 k( 203) = ( 0.2222222 -0.4373031 -0.2748532), wk = 0.0027435 k( 204) = ( 0.3333333 -0.3968290 -0.2494145), wk = 0.0027435 k( 205) = ( 0.3333333 -0.3968290 -0.0576995), wk = 0.0027435 k( 206) = ( 0.3333333 -0.3968290 0.1340156), wk = 0.0027435 k( 207) = ( 0.3333333 -0.3968290 0.3257307), wk = 0.0027435 k( 208) = ( 0.3333333 -0.3968290 0.5174458), wk = 0.0027435 k( 209) = ( 0.3333333 -0.3968290 -1.0162748), wk = 0.0027435 k( 210) = ( 0.3333333 -0.3968290 -0.8245597), wk = 0.0027435 k( 211) = ( 0.3333333 -0.3968290 -0.6328447), wk = 0.0027435 k( 212) = ( 0.3333333 -0.3968290 -0.4411296), wk = 0.0027435 k( 213) = ( 0.3333333 -0.2240786 -0.3325527), wk = 0.0027435 k( 214) = ( 0.3333333 -0.2240786 -0.1408376), wk = 0.0027435 k( 215) = ( 0.3333333 -0.2240786 0.0508774), wk = 0.0027435 k( 216) = ( 0.3333333 -0.2240786 0.2425925), wk = 0.0027435 k( 217) = ( 0.3333333 -0.2240786 0.4343076), wk = 0.0027435 k( 218) = ( 0.3333333 -0.2240786 -1.0994130), wk = 0.0027435 k( 219) = ( 0.3333333 -0.2240786 -0.9076979), wk = 0.0027435 k( 220) = ( 0.3333333 -0.2240786 -0.7159828), wk = 0.0027435 k( 221) = ( 0.3333333 -0.2240786 -0.5242678), wk = 0.0027435 k( 222) = ( 0.3333333 -0.0513282 -0.4156909), wk = 0.0027435 k( 223) = ( 0.3333333 -0.0513282 -0.2239758), wk = 0.0027435 k( 224) = ( 0.3333333 -0.0513282 -0.0322607), wk = 0.0027435 k( 225) = ( 0.3333333 -0.0513282 0.1594543), wk = 0.0027435 k( 226) = ( 0.3333333 -0.0513282 0.3511694), wk = 0.0027435 k( 227) = ( 0.3333333 -0.0513282 -1.1825511), wk = 0.0027435 k( 228) = ( 0.3333333 -0.0513282 -0.9908361), wk = 0.0027435 k( 229) = ( 0.3333333 -0.0513282 -0.7991210), wk = 0.0027435 k( 230) = ( 0.3333333 -0.0513282 -0.6074059), wk = 0.0027435 k( 231) = ( 0.3333333 0.1214222 -0.4988290), wk = 0.0027435 k( 232) = ( 0.3333333 0.1214222 -0.3071140), wk = 0.0027435 k( 233) = ( 0.3333333 0.1214222 -0.1153989), wk = 0.0027435 k( 234) = ( 0.3333333 0.1214222 0.0763162), wk = 0.0027435 k( 235) = ( 0.3333333 0.1214222 0.2680312), wk = 0.0027435 k( 236) = ( 0.3333333 0.1214222 -1.2656893), wk = 0.0027435 k( 237) = ( 0.3333333 0.1214222 -1.0739742), wk = 0.0027435 k( 238) = ( 0.3333333 0.1214222 -0.8822592), wk = 0.0027435 k( 239) = ( 0.3333333 0.1214222 -0.6905441), wk = 0.0027435 k( 240) = ( 0.3333333 0.2941727 -0.5819672), wk = 0.0027435 k( 241) = ( 0.3333333 0.2941727 -0.3902521), wk = 0.0027435 k( 242) = ( 0.3333333 0.2941727 -0.1985371), wk = 0.0027435 k( 243) = ( 0.3333333 0.2941727 -0.0068220), wk = 0.0027435 k( 244) = ( 0.3333333 0.2941727 0.1848931), wk = 0.0027435 k( 245) = ( 0.3333333 0.2941727 -1.3488275), wk = 0.0027435 k( 246) = ( 0.3333333 0.2941727 -1.1571124), wk = 0.0027435 k( 247) = ( 0.3333333 0.2941727 -0.9653973), wk = 0.0027435 k( 248) = ( 0.3333333 0.2941727 -0.7736823), wk = 0.0027435 k( 249) = ( 0.3333333 -1.0878308 0.0831382), wk = 0.0027435 k( 250) = ( 0.3333333 -1.0878308 0.2748532), wk = 0.0027435 k( 251) = ( 0.3333333 -1.0878308 0.4665683), wk = 0.0027435 k( 252) = ( 0.3333333 -1.0878308 0.6582834), wk = 0.0027435 k( 253) = ( 0.3333333 -1.0878308 0.8499984), wk = 0.0027435 k( 254) = ( 0.3333333 -1.0878308 -0.6837221), wk = 0.0027435 k( 255) = ( 0.3333333 -1.0878308 -0.4920070), wk = 0.0027435 k( 256) = ( 0.3333333 -1.0878308 -0.3002920), wk = 0.0027435 k( 257) = ( 0.3333333 -1.0878308 -0.1085769), wk = 0.0027435 k( 258) = ( 0.3333333 -0.9150803 0.0000000), wk = 0.0027435 k( 259) = ( 0.3333333 -0.9150803 0.1917151), wk = 0.0027435 k( 260) = ( 0.3333333 -0.9150803 0.3834301), wk = 0.0027435 k( 261) = ( 0.3333333 -0.9150803 0.5751452), wk = 0.0027435 k( 262) = ( 0.3333333 -0.9150803 0.7668603), wk = 0.0027435 k( 263) = ( 0.3333333 -0.9150803 -0.7668603), wk = 0.0027435 k( 264) = ( 0.3333333 -0.9150803 -0.5751452), wk = 0.0027435 k( 265) = ( 0.3333333 -0.9150803 -0.3834301), wk = 0.0027435 k( 266) = ( 0.3333333 -0.9150803 -0.1917151), wk = 0.0027435 k( 267) = ( 0.3333333 -0.7423299 -0.0831382), wk = 0.0027435 k( 268) = ( 0.3333333 -0.7423299 0.1085769), wk = 0.0027435 k( 269) = ( 0.3333333 -0.7423299 0.3002920), wk = 0.0027435 k( 270) = ( 0.3333333 -0.7423299 0.4920070), wk = 0.0027435 k( 271) = ( 0.3333333 -0.7423299 0.6837221), wk = 0.0027435 k( 272) = ( 0.3333333 -0.7423299 -0.8499984), wk = 0.0027435 k( 273) = ( 0.3333333 -0.7423299 -0.6582834), wk = 0.0027435 k( 274) = ( 0.3333333 -0.7423299 -0.4665683), wk = 0.0027435 k( 275) = ( 0.3333333 -0.7423299 -0.2748532), wk = 0.0027435 k( 276) = ( 0.3333333 -0.5695795 -0.1662763), wk = 0.0027435 k( 277) = ( 0.3333333 -0.5695795 0.0254387), wk = 0.0027435 k( 278) = ( 0.3333333 -0.5695795 0.2171538), wk = 0.0027435 k( 279) = ( 0.3333333 -0.5695795 0.4088689), wk = 0.0027435 k( 280) = ( 0.3333333 -0.5695795 0.6005839), wk = 0.0027435 k( 281) = ( 0.3333333 -0.5695795 -0.9331366), wk = 0.0027435 k( 282) = ( 0.3333333 -0.5695795 -0.7414215), wk = 0.0027435 k( 283) = ( 0.3333333 -0.5695795 -0.5497065), wk = 0.0027435 k( 284) = ( 0.3333333 -0.5695795 -0.3579914), wk = 0.0027435 k( 285) = ( 0.4444444 -0.5291054 -0.3325527), wk = 0.0027435 k( 286) = ( 0.4444444 -0.5291054 -0.1408376), wk = 0.0027435 k( 287) = ( 0.4444444 -0.5291054 0.0508774), wk = 0.0027435 k( 288) = ( 0.4444444 -0.5291054 0.2425925), wk = 0.0027435 k( 289) = ( 0.4444444 -0.5291054 0.4343076), wk = 0.0027435 k( 290) = ( 0.4444444 -0.5291054 -1.0994130), wk = 0.0027435 k( 291) = ( 0.4444444 -0.5291054 -0.9076979), wk = 0.0027435 k( 292) = ( 0.4444444 -0.5291054 -0.7159828), wk = 0.0027435 k( 293) = ( 0.4444444 -0.5291054 -0.5242678), wk = 0.0027435 k( 294) = ( 0.4444444 -0.3563550 -0.4156909), wk = 0.0027435 k( 295) = ( 0.4444444 -0.3563550 -0.2239758), wk = 0.0027435 k( 296) = ( 0.4444444 -0.3563550 -0.0322607), wk = 0.0027435 k( 297) = ( 0.4444444 -0.3563550 0.1594543), wk = 0.0027435 k( 298) = ( 0.4444444 -0.3563550 0.3511694), wk = 0.0027435 k( 299) = ( 0.4444444 -0.3563550 -1.1825511), wk = 0.0027435 k( 300) = ( 0.4444444 -0.3563550 -0.9908361), wk = 0.0027435 k( 301) = ( 0.4444444 -0.3563550 -0.7991210), wk = 0.0027435 k( 302) = ( 0.4444444 -0.3563550 -0.6074059), wk = 0.0027435 k( 303) = ( 0.4444444 -0.1836045 -0.4988290), wk = 0.0027435 k( 304) = ( 0.4444444 -0.1836045 -0.3071140), wk = 0.0027435 k( 305) = ( 0.4444444 -0.1836045 -0.1153989), wk = 0.0027435 k( 306) = ( 0.4444444 -0.1836045 0.0763162), wk = 0.0027435 k( 307) = ( 0.4444444 -0.1836045 0.2680312), wk = 0.0027435 k( 308) = ( 0.4444444 -0.1836045 -1.2656893), wk = 0.0027435 k( 309) = ( 0.4444444 -0.1836045 -1.0739742), wk = 0.0027435 k( 310) = ( 0.4444444 -0.1836045 -0.8822592), wk = 0.0027435 k( 311) = ( 0.4444444 -0.1836045 -0.6905441), wk = 0.0027435 k( 312) = ( 0.4444444 -0.0108541 -0.5819672), wk = 0.0027435 k( 313) = ( 0.4444444 -0.0108541 -0.3902521), wk = 0.0027435 k( 314) = ( 0.4444444 -0.0108541 -0.1985371), wk = 0.0027435 k( 315) = ( 0.4444444 -0.0108541 -0.0068220), wk = 0.0027435 k( 316) = ( 0.4444444 -0.0108541 0.1848931), wk = 0.0027435 k( 317) = ( 0.4444444 -0.0108541 -1.3488275), wk = 0.0027435 k( 318) = ( 0.4444444 -0.0108541 -1.1571124), wk = 0.0027435 k( 319) = ( 0.4444444 -0.0108541 -0.9653973), wk = 0.0027435 k( 320) = ( 0.4444444 -0.0108541 -0.7736823), wk = 0.0027435 k( 321) = ( 0.4444444 0.1618963 -0.6651054), wk = 0.0027435 k( 322) = ( 0.4444444 0.1618963 -0.4733903), wk = 0.0027435 k( 323) = ( 0.4444444 0.1618963 -0.2816752), wk = 0.0027435 k( 324) = ( 0.4444444 0.1618963 -0.0899602), wk = 0.0027435 k( 325) = ( 0.4444444 0.1618963 0.1017549), wk = 0.0027435 k( 326) = ( 0.4444444 0.1618963 -1.4319656), wk = 0.0027435 k( 327) = ( 0.4444444 0.1618963 -1.2402506), wk = 0.0027435 k( 328) = ( 0.4444444 0.1618963 -1.0485355), wk = 0.0027435 k( 329) = ( 0.4444444 0.1618963 -0.8568204), wk = 0.0027435 k( 330) = ( 0.4444444 -1.2201071 0.0000000), wk = 0.0027435 k( 331) = ( 0.4444444 -1.2201071 0.1917151), wk = 0.0027435 k( 332) = ( 0.4444444 -1.2201071 0.3834301), wk = 0.0027435 k( 333) = ( 0.4444444 -1.2201071 0.5751452), wk = 0.0027435 k( 334) = ( 0.4444444 -1.2201071 0.7668603), wk = 0.0027435 k( 335) = ( 0.4444444 -1.2201071 -0.7668603), wk = 0.0027435 k( 336) = ( 0.4444444 -1.2201071 -0.5751452), wk = 0.0027435 k( 337) = ( 0.4444444 -1.2201071 -0.3834301), wk = 0.0027435 k( 338) = ( 0.4444444 -1.2201071 -0.1917151), wk = 0.0027435 k( 339) = ( 0.4444444 -1.0473567 -0.0831382), wk = 0.0027435 k( 340) = ( 0.4444444 -1.0473567 0.1085769), wk = 0.0027435 k( 341) = ( 0.4444444 -1.0473567 0.3002920), wk = 0.0027435 k( 342) = ( 0.4444444 -1.0473567 0.4920070), wk = 0.0027435 k( 343) = ( 0.4444444 -1.0473567 0.6837221), wk = 0.0027435 k( 344) = ( 0.4444444 -1.0473567 -0.8499984), wk = 0.0027435 k( 345) = ( 0.4444444 -1.0473567 -0.6582834), wk = 0.0027435 k( 346) = ( 0.4444444 -1.0473567 -0.4665683), wk = 0.0027435 k( 347) = ( 0.4444444 -1.0473567 -0.2748532), wk = 0.0027435 k( 348) = ( 0.4444444 -0.8746063 -0.1662763), wk = 0.0027435 k( 349) = ( 0.4444444 -0.8746063 0.0254387), wk = 0.0027435 k( 350) = ( 0.4444444 -0.8746063 0.2171538), wk = 0.0027435 k( 351) = ( 0.4444444 -0.8746063 0.4088689), wk = 0.0027435 k( 352) = ( 0.4444444 -0.8746063 0.6005839), wk = 0.0027435 k( 353) = ( 0.4444444 -0.8746063 -0.9331366), wk = 0.0027435 k( 354) = ( 0.4444444 -0.8746063 -0.7414215), wk = 0.0027435 k( 355) = ( 0.4444444 -0.8746063 -0.5497065), wk = 0.0027435 k( 356) = ( 0.4444444 -0.8746063 -0.3579914), wk = 0.0027435 k( 357) = ( 0.4444444 -0.7018558 -0.2494145), wk = 0.0027435 k( 358) = ( 0.4444444 -0.7018558 -0.0576995), wk = 0.0027435 k( 359) = ( 0.4444444 -0.7018558 0.1340156), wk = 0.0027435 k( 360) = ( 0.4444444 -0.7018558 0.3257307), wk = 0.0027435 k( 361) = ( 0.4444444 -0.7018558 0.5174458), wk = 0.0027435 k( 362) = ( 0.4444444 -0.7018558 -1.0162748), wk = 0.0027435 k( 363) = ( 0.4444444 -0.7018558 -0.8245597), wk = 0.0027435 k( 364) = ( 0.4444444 -0.7018558 -0.6328447), wk = 0.0027435 k( 365) = ( 0.4444444 -0.7018558 -0.4411296), wk = 0.0027435 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027435 k( 6) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0027435 k( 7) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0027435 k( 8) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0027435 k( 9) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0027435 k( 10) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0027435 k( 11) = ( 0.0000000 0.1111111 -0.4444444), wk = 0.0027435 k( 12) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0027435 k( 13) = ( 0.0000000 0.1111111 -0.2222222), wk = 0.0027435 k( 14) = ( 0.0000000 0.1111111 -0.1111111), wk = 0.0027435 k( 15) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0027435 k( 16) = ( 0.0000000 0.2222222 0.1111111), wk = 0.0027435 k( 17) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0027435 k( 18) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0027435 k( 19) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0027435 k( 20) = ( 0.0000000 0.2222222 -0.4444444), wk = 0.0027435 k( 21) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0027435 k( 22) = ( 0.0000000 0.2222222 -0.2222222), wk = 0.0027435 k( 23) = ( 0.0000000 0.2222222 -0.1111111), wk = 0.0027435 k( 24) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0027435 k( 25) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0027435 k( 26) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0027435 k( 27) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0027435 k( 28) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0027435 k( 29) = ( 0.0000000 0.3333333 -0.4444444), wk = 0.0027435 k( 30) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0027435 k( 31) = ( 0.0000000 0.3333333 -0.2222222), wk = 0.0027435 k( 32) = ( 0.0000000 0.3333333 -0.1111111), wk = 0.0027435 k( 33) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0027435 k( 34) = ( 0.0000000 0.4444444 0.1111111), wk = 0.0027435 k( 35) = ( 0.0000000 0.4444444 0.2222222), wk = 0.0027435 k( 36) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0027435 k( 37) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0027435 k( 38) = ( 0.0000000 0.4444444 -0.4444444), wk = 0.0027435 k( 39) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0027435 k( 40) = ( 0.0000000 0.4444444 -0.2222222), wk = 0.0027435 k( 41) = ( 0.0000000 0.4444444 -0.1111111), wk = 0.0027435 k( 42) = ( 0.1111111 -0.0000000 0.0000000), wk = 0.0027435 k( 43) = ( 0.1111111 -0.0000000 0.1111111), wk = 0.0027435 k( 44) = ( 0.1111111 -0.0000000 0.2222222), wk = 0.0027435 k( 45) = ( 0.1111111 -0.0000000 0.3333333), wk = 0.0027435 k( 46) = ( 0.1111111 -0.0000000 0.4444444), wk = 0.0027435 k( 47) = ( 0.1111111 -0.0000000 -0.4444444), wk = 0.0027435 k( 48) = ( 0.1111111 -0.0000000 -0.3333333), wk = 0.0027435 k( 49) = ( 0.1111111 -0.0000000 -0.2222222), wk = 0.0027435 k( 50) = ( 0.1111111 -0.0000000 -0.1111111), wk = 0.0027435 k( 51) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0027435 k( 52) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0027435 k( 53) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0027435 k( 54) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0027435 k( 55) = ( 0.1111111 0.1111111 0.4444444), wk = 0.0027435 k( 56) = ( 0.1111111 0.1111111 -0.4444444), wk = 0.0027435 k( 57) = ( 0.1111111 0.1111111 -0.3333333), wk = 0.0027435 k( 58) = ( 0.1111111 0.1111111 -0.2222222), wk = 0.0027435 k( 59) = ( 0.1111111 0.1111111 -0.1111111), wk = 0.0027435 k( 60) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0027435 k( 61) = ( 0.1111111 0.2222222 0.1111111), wk = 0.0027435 k( 62) = ( 0.1111111 0.2222222 0.2222222), wk = 0.0027435 k( 63) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0027435 k( 64) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0027435 k( 65) = ( 0.1111111 0.2222222 -0.4444444), wk = 0.0027435 k( 66) = ( 0.1111111 0.2222222 -0.3333333), wk = 0.0027435 k( 67) = ( 0.1111111 0.2222222 -0.2222222), wk = 0.0027435 k( 68) = ( 0.1111111 0.2222222 -0.1111111), wk = 0.0027435 k( 69) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0027435 k( 70) = ( 0.1111111 0.3333333 0.1111111), wk = 0.0027435 k( 71) = ( 0.1111111 0.3333333 0.2222222), wk = 0.0027435 k( 72) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0027435 k( 73) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0027435 k( 74) = ( 0.1111111 0.3333333 -0.4444444), wk = 0.0027435 k( 75) = ( 0.1111111 0.3333333 -0.3333333), wk = 0.0027435 k( 76) = ( 0.1111111 0.3333333 -0.2222222), wk = 0.0027435 k( 77) = ( 0.1111111 0.3333333 -0.1111111), wk = 0.0027435 k( 78) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0027435 k( 79) = ( 0.1111111 0.4444444 0.1111111), wk = 0.0027435 k( 80) = ( 0.1111111 0.4444444 0.2222222), wk = 0.0027435 k( 81) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0027435 k( 82) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0027435 k( 83) = ( 0.1111111 0.4444444 -0.4444444), wk = 0.0027435 k( 84) = ( 0.1111111 0.4444444 -0.3333333), wk = 0.0027435 k( 85) = ( 0.1111111 0.4444444 -0.2222222), wk = 0.0027435 k( 86) = ( 0.1111111 0.4444444 -0.1111111), wk = 0.0027435 k( 87) = ( 0.1111111 -0.4444444 -0.0000000), wk = 0.0027435 k( 88) = ( 0.1111111 -0.4444444 0.1111111), wk = 0.0027435 k( 89) = ( 0.1111111 -0.4444444 0.2222222), wk = 0.0027435 k( 90) = ( 0.1111111 -0.4444444 0.3333333), wk = 0.0027435 k( 91) = ( 0.1111111 -0.4444444 0.4444444), wk = 0.0027435 k( 92) = ( 0.1111111 -0.4444444 -0.4444444), wk = 0.0027435 k( 93) = ( 0.1111111 -0.4444444 -0.3333333), wk = 0.0027435 k( 94) = ( 0.1111111 -0.4444444 -0.2222222), wk = 0.0027435 k( 95) = ( 0.1111111 -0.4444444 -0.1111111), wk = 0.0027435 k( 96) = ( 0.1111111 -0.3333333 0.0000000), wk = 0.0027435 k( 97) = ( 0.1111111 -0.3333333 0.1111111), wk = 0.0027435 k( 98) = ( 0.1111111 -0.3333333 0.2222222), wk = 0.0027435 k( 99) = ( 0.1111111 -0.3333333 0.3333333), wk = 0.0027435 k( 100) = ( 0.1111111 -0.3333333 0.4444444), wk = 0.0027435 k( 101) = ( 0.1111111 -0.3333333 -0.4444444), wk = 0.0027435 k( 102) = ( 0.1111111 -0.3333333 -0.3333333), wk = 0.0027435 k( 103) = ( 0.1111111 -0.3333333 -0.2222222), wk = 0.0027435 k( 104) = ( 0.1111111 -0.3333333 -0.1111111), wk = 0.0027435 k( 105) = ( 0.1111111 -0.2222222 0.0000000), wk = 0.0027435 k( 106) = ( 0.1111111 -0.2222222 0.1111111), wk = 0.0027435 k( 107) = ( 0.1111111 -0.2222222 0.2222222), wk = 0.0027435 k( 108) = ( 0.1111111 -0.2222222 0.3333333), wk = 0.0027435 k( 109) = ( 0.1111111 -0.2222222 0.4444444), wk = 0.0027435 k( 110) = ( 0.1111111 -0.2222222 -0.4444444), wk = 0.0027435 k( 111) = ( 0.1111111 -0.2222222 -0.3333333), wk = 0.0027435 k( 112) = ( 0.1111111 -0.2222222 -0.2222222), wk = 0.0027435 k( 113) = ( 0.1111111 -0.2222222 -0.1111111), wk = 0.0027435 k( 114) = ( 0.1111111 -0.1111111 0.0000000), wk = 0.0027435 k( 115) = ( 0.1111111 -0.1111111 0.1111111), wk = 0.0027435 k( 116) = ( 0.1111111 -0.1111111 0.2222222), wk = 0.0027435 k( 117) = ( 0.1111111 -0.1111111 0.3333333), wk = 0.0027435 k( 118) = ( 0.1111111 -0.1111111 0.4444444), wk = 0.0027435 k( 119) = ( 0.1111111 -0.1111111 -0.4444444), wk = 0.0027435 k( 120) = ( 0.1111111 -0.1111111 -0.3333333), wk = 0.0027435 k( 121) = ( 0.1111111 -0.1111111 -0.2222222), wk = 0.0027435 k( 122) = ( 0.1111111 -0.1111111 -0.1111111), wk = 0.0027435 k( 123) = ( 0.2222222 -0.0000000 0.0000000), wk = 0.0027435 k( 124) = ( 0.2222222 -0.0000000 0.1111111), wk = 0.0027435 k( 125) = ( 0.2222222 -0.0000000 0.2222222), wk = 0.0027435 k( 126) = ( 0.2222222 -0.0000000 0.3333333), wk = 0.0027435 k( 127) = ( 0.2222222 -0.0000000 0.4444444), wk = 0.0027435 k( 128) = ( 0.2222222 -0.0000000 -0.4444444), wk = 0.0027435 k( 129) = ( 0.2222222 -0.0000000 -0.3333333), wk = 0.0027435 k( 130) = ( 0.2222222 -0.0000000 -0.2222222), wk = 0.0027435 k( 131) = ( 0.2222222 -0.0000000 -0.1111111), wk = 0.0027435 k( 132) = ( 0.2222222 0.1111111 0.0000000), wk = 0.0027435 k( 133) = ( 0.2222222 0.1111111 0.1111111), wk = 0.0027435 k( 134) = ( 0.2222222 0.1111111 0.2222222), wk = 0.0027435 k( 135) = ( 0.2222222 0.1111111 0.3333333), wk = 0.0027435 k( 136) = ( 0.2222222 0.1111111 0.4444444), wk = 0.0027435 k( 137) = ( 0.2222222 0.1111111 -0.4444444), wk = 0.0027435 k( 138) = ( 0.2222222 0.1111111 -0.3333333), wk = 0.0027435 k( 139) = ( 0.2222222 0.1111111 -0.2222222), wk = 0.0027435 k( 140) = ( 0.2222222 0.1111111 -0.1111111), wk = 0.0027435 k( 141) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0027435 k( 142) = ( 0.2222222 0.2222222 0.1111111), wk = 0.0027435 k( 143) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0027435 k( 144) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0027435 k( 145) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0027435 k( 146) = ( 0.2222222 0.2222222 -0.4444444), wk = 0.0027435 k( 147) = ( 0.2222222 0.2222222 -0.3333333), wk = 0.0027435 k( 148) = ( 0.2222222 0.2222222 -0.2222222), wk = 0.0027435 k( 149) = ( 0.2222222 0.2222222 -0.1111111), wk = 0.0027435 k( 150) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0027435 k( 151) = ( 0.2222222 0.3333333 0.1111111), wk = 0.0027435 k( 152) = ( 0.2222222 0.3333333 0.2222222), wk = 0.0027435 k( 153) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0027435 k( 154) = ( 0.2222222 0.3333333 0.4444444), wk = 0.0027435 k( 155) = ( 0.2222222 0.3333333 -0.4444444), wk = 0.0027435 k( 156) = ( 0.2222222 0.3333333 -0.3333333), wk = 0.0027435 k( 157) = ( 0.2222222 0.3333333 -0.2222222), wk = 0.0027435 k( 158) = ( 0.2222222 0.3333333 -0.1111111), wk = 0.0027435 k( 159) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0027435 k( 160) = ( 0.2222222 0.4444444 0.1111111), wk = 0.0027435 k( 161) = ( 0.2222222 0.4444444 0.2222222), wk = 0.0027435 k( 162) = ( 0.2222222 0.4444444 0.3333333), wk = 0.0027435 k( 163) = ( 0.2222222 0.4444444 0.4444444), wk = 0.0027435 k( 164) = ( 0.2222222 0.4444444 -0.4444444), wk = 0.0027435 k( 165) = ( 0.2222222 0.4444444 -0.3333333), wk = 0.0027435 k( 166) = ( 0.2222222 0.4444444 -0.2222222), wk = 0.0027435 k( 167) = ( 0.2222222 0.4444444 -0.1111111), wk = 0.0027435 k( 168) = ( 0.2222222 -0.4444444 0.0000000), wk = 0.0027435 k( 169) = ( 0.2222222 -0.4444444 0.1111111), wk = 0.0027435 k( 170) = ( 0.2222222 -0.4444444 0.2222222), wk = 0.0027435 k( 171) = ( 0.2222222 -0.4444444 0.3333333), wk = 0.0027435 k( 172) = ( 0.2222222 -0.4444444 0.4444444), wk = 0.0027435 k( 173) = ( 0.2222222 -0.4444444 -0.4444444), wk = 0.0027435 k( 174) = ( 0.2222222 -0.4444444 -0.3333333), wk = 0.0027435 k( 175) = ( 0.2222222 -0.4444444 -0.2222222), wk = 0.0027435 k( 176) = ( 0.2222222 -0.4444444 -0.1111111), wk = 0.0027435 k( 177) = ( 0.2222222 -0.3333333 0.0000000), wk = 0.0027435 k( 178) = ( 0.2222222 -0.3333333 0.1111111), wk = 0.0027435 k( 179) = ( 0.2222222 -0.3333333 0.2222222), wk = 0.0027435 k( 180) = ( 0.2222222 -0.3333333 0.3333333), wk = 0.0027435 k( 181) = ( 0.2222222 -0.3333333 0.4444444), wk = 0.0027435 k( 182) = ( 0.2222222 -0.3333333 -0.4444444), wk = 0.0027435 k( 183) = ( 0.2222222 -0.3333333 -0.3333333), wk = 0.0027435 k( 184) = ( 0.2222222 -0.3333333 -0.2222222), wk = 0.0027435 k( 185) = ( 0.2222222 -0.3333333 -0.1111111), wk = 0.0027435 k( 186) = ( 0.2222222 -0.2222222 -0.0000000), wk = 0.0027435 k( 187) = ( 0.2222222 -0.2222222 0.1111111), wk = 0.0027435 k( 188) = ( 0.2222222 -0.2222222 0.2222222), wk = 0.0027435 k( 189) = ( 0.2222222 -0.2222222 0.3333333), wk = 0.0027435 k( 190) = ( 0.2222222 -0.2222222 0.4444444), wk = 0.0027435 k( 191) = ( 0.2222222 -0.2222222 -0.4444444), wk = 0.0027435 k( 192) = ( 0.2222222 -0.2222222 -0.3333333), wk = 0.0027435 k( 193) = ( 0.2222222 -0.2222222 -0.2222222), wk = 0.0027435 k( 194) = ( 0.2222222 -0.2222222 -0.1111111), wk = 0.0027435 k( 195) = ( 0.2222222 -0.1111111 -0.0000000), wk = 0.0027435 k( 196) = ( 0.2222222 -0.1111111 0.1111111), wk = 0.0027435 k( 197) = ( 0.2222222 -0.1111111 0.2222222), wk = 0.0027435 k( 198) = ( 0.2222222 -0.1111111 0.3333333), wk = 0.0027435 k( 199) = ( 0.2222222 -0.1111111 0.4444444), wk = 0.0027435 k( 200) = ( 0.2222222 -0.1111111 -0.4444444), wk = 0.0027435 k( 201) = ( 0.2222222 -0.1111111 -0.3333333), wk = 0.0027435 k( 202) = ( 0.2222222 -0.1111111 -0.2222222), wk = 0.0027435 k( 203) = ( 0.2222222 -0.1111111 -0.1111111), wk = 0.0027435 k( 204) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0027435 k( 205) = ( 0.3333333 0.0000000 0.1111111), wk = 0.0027435 k( 206) = ( 0.3333333 0.0000000 0.2222222), wk = 0.0027435 k( 207) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0027435 k( 208) = ( 0.3333333 0.0000000 0.4444444), wk = 0.0027435 k( 209) = ( 0.3333333 0.0000000 -0.4444444), wk = 0.0027435 k( 210) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0027435 k( 211) = ( 0.3333333 0.0000000 -0.2222222), wk = 0.0027435 k( 212) = ( 0.3333333 0.0000000 -0.1111111), wk = 0.0027435 k( 213) = ( 0.3333333 0.1111111 0.0000000), wk = 0.0027435 k( 214) = ( 0.3333333 0.1111111 0.1111111), wk = 0.0027435 k( 215) = ( 0.3333333 0.1111111 0.2222222), wk = 0.0027435 k( 216) = ( 0.3333333 0.1111111 0.3333333), wk = 0.0027435 k( 217) = ( 0.3333333 0.1111111 0.4444444), wk = 0.0027435 k( 218) = ( 0.3333333 0.1111111 -0.4444444), wk = 0.0027435 k( 219) = ( 0.3333333 0.1111111 -0.3333333), wk = 0.0027435 k( 220) = ( 0.3333333 0.1111111 -0.2222222), wk = 0.0027435 k( 221) = ( 0.3333333 0.1111111 -0.1111111), wk = 0.0027435 k( 222) = ( 0.3333333 0.2222222 -0.0000000), wk = 0.0027435 k( 223) = ( 0.3333333 0.2222222 0.1111111), wk = 0.0027435 k( 224) = ( 0.3333333 0.2222222 0.2222222), wk = 0.0027435 k( 225) = ( 0.3333333 0.2222222 0.3333333), wk = 0.0027435 k( 226) = ( 0.3333333 0.2222222 0.4444444), wk = 0.0027435 k( 227) = ( 0.3333333 0.2222222 -0.4444444), wk = 0.0027435 k( 228) = ( 0.3333333 0.2222222 -0.3333333), wk = 0.0027435 k( 229) = ( 0.3333333 0.2222222 -0.2222222), wk = 0.0027435 k( 230) = ( 0.3333333 0.2222222 -0.1111111), wk = 0.0027435 k( 231) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027435 k( 232) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0027435 k( 233) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0027435 k( 234) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027435 k( 235) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0027435 k( 236) = ( 0.3333333 0.3333333 -0.4444444), wk = 0.0027435 k( 237) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0027435 k( 238) = ( 0.3333333 0.3333333 -0.2222222), wk = 0.0027435 k( 239) = ( 0.3333333 0.3333333 -0.1111111), wk = 0.0027435 k( 240) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0027435 k( 241) = ( 0.3333333 0.4444444 0.1111111), wk = 0.0027435 k( 242) = ( 0.3333333 0.4444444 0.2222222), wk = 0.0027435 k( 243) = ( 0.3333333 0.4444444 0.3333333), wk = 0.0027435 k( 244) = ( 0.3333333 0.4444444 0.4444444), wk = 0.0027435 k( 245) = ( 0.3333333 0.4444444 -0.4444444), wk = 0.0027435 k( 246) = ( 0.3333333 0.4444444 -0.3333333), wk = 0.0027435 k( 247) = ( 0.3333333 0.4444444 -0.2222222), wk = 0.0027435 k( 248) = ( 0.3333333 0.4444444 -0.1111111), wk = 0.0027435 k( 249) = ( 0.3333333 -0.4444444 -0.0000000), wk = 0.0027435 k( 250) = ( 0.3333333 -0.4444444 0.1111111), wk = 0.0027435 k( 251) = ( 0.3333333 -0.4444444 0.2222222), wk = 0.0027435 k( 252) = ( 0.3333333 -0.4444444 0.3333333), wk = 0.0027435 k( 253) = ( 0.3333333 -0.4444444 0.4444444), wk = 0.0027435 k( 254) = ( 0.3333333 -0.4444444 -0.4444444), wk = 0.0027435 k( 255) = ( 0.3333333 -0.4444444 -0.3333333), wk = 0.0027435 k( 256) = ( 0.3333333 -0.4444444 -0.2222222), wk = 0.0027435 k( 257) = ( 0.3333333 -0.4444444 -0.1111111), wk = 0.0027435 k( 258) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0027435 k( 259) = ( 0.3333333 -0.3333333 0.1111111), wk = 0.0027435 k( 260) = ( 0.3333333 -0.3333333 0.2222222), wk = 0.0027435 k( 261) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0027435 k( 262) = ( 0.3333333 -0.3333333 0.4444444), wk = 0.0027435 k( 263) = ( 0.3333333 -0.3333333 -0.4444444), wk = 0.0027435 k( 264) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0027435 k( 265) = ( 0.3333333 -0.3333333 -0.2222222), wk = 0.0027435 k( 266) = ( 0.3333333 -0.3333333 -0.1111111), wk = 0.0027435 k( 267) = ( 0.3333333 -0.2222222 -0.0000000), wk = 0.0027435 k( 268) = ( 0.3333333 -0.2222222 0.1111111), wk = 0.0027435 k( 269) = ( 0.3333333 -0.2222222 0.2222222), wk = 0.0027435 k( 270) = ( 0.3333333 -0.2222222 0.3333333), wk = 0.0027435 k( 271) = ( 0.3333333 -0.2222222 0.4444444), wk = 0.0027435 k( 272) = ( 0.3333333 -0.2222222 -0.4444444), wk = 0.0027435 k( 273) = ( 0.3333333 -0.2222222 -0.3333333), wk = 0.0027435 k( 274) = ( 0.3333333 -0.2222222 -0.2222222), wk = 0.0027435 k( 275) = ( 0.3333333 -0.2222222 -0.1111111), wk = 0.0027435 k( 276) = ( 0.3333333 -0.1111111 0.0000000), wk = 0.0027435 k( 277) = ( 0.3333333 -0.1111111 0.1111111), wk = 0.0027435 k( 278) = ( 0.3333333 -0.1111111 0.2222222), wk = 0.0027435 k( 279) = ( 0.3333333 -0.1111111 0.3333333), wk = 0.0027435 k( 280) = ( 0.3333333 -0.1111111 0.4444444), wk = 0.0027435 k( 281) = ( 0.3333333 -0.1111111 -0.4444444), wk = 0.0027435 k( 282) = ( 0.3333333 -0.1111111 -0.3333333), wk = 0.0027435 k( 283) = ( 0.3333333 -0.1111111 -0.2222222), wk = 0.0027435 k( 284) = ( 0.3333333 -0.1111111 -0.1111111), wk = 0.0027435 k( 285) = ( 0.4444444 -0.0000000 0.0000000), wk = 0.0027435 k( 286) = ( 0.4444444 -0.0000000 0.1111111), wk = 0.0027435 k( 287) = ( 0.4444444 -0.0000000 0.2222222), wk = 0.0027435 k( 288) = ( 0.4444444 -0.0000000 0.3333333), wk = 0.0027435 k( 289) = ( 0.4444444 -0.0000000 0.4444444), wk = 0.0027435 k( 290) = ( 0.4444444 -0.0000000 -0.4444444), wk = 0.0027435 k( 291) = ( 0.4444444 -0.0000000 -0.3333333), wk = 0.0027435 k( 292) = ( 0.4444444 -0.0000000 -0.2222222), wk = 0.0027435 k( 293) = ( 0.4444444 -0.0000000 -0.1111111), wk = 0.0027435 k( 294) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0027435 k( 295) = ( 0.4444444 0.1111111 0.1111111), wk = 0.0027435 k( 296) = ( 0.4444444 0.1111111 0.2222222), wk = 0.0027435 k( 297) = ( 0.4444444 0.1111111 0.3333333), wk = 0.0027435 k( 298) = ( 0.4444444 0.1111111 0.4444444), wk = 0.0027435 k( 299) = ( 0.4444444 0.1111111 -0.4444444), wk = 0.0027435 k( 300) = ( 0.4444444 0.1111111 -0.3333333), wk = 0.0027435 k( 301) = ( 0.4444444 0.1111111 -0.2222222), wk = 0.0027435 k( 302) = ( 0.4444444 0.1111111 -0.1111111), wk = 0.0027435 k( 303) = ( 0.4444444 0.2222222 0.0000000), wk = 0.0027435 k( 304) = ( 0.4444444 0.2222222 0.1111111), wk = 0.0027435 k( 305) = ( 0.4444444 0.2222222 0.2222222), wk = 0.0027435 k( 306) = ( 0.4444444 0.2222222 0.3333333), wk = 0.0027435 k( 307) = ( 0.4444444 0.2222222 0.4444444), wk = 0.0027435 k( 308) = ( 0.4444444 0.2222222 -0.4444444), wk = 0.0027435 k( 309) = ( 0.4444444 0.2222222 -0.3333333), wk = 0.0027435 k( 310) = ( 0.4444444 0.2222222 -0.2222222), wk = 0.0027435 k( 311) = ( 0.4444444 0.2222222 -0.1111111), wk = 0.0027435 k( 312) = ( 0.4444444 0.3333333 0.0000000), wk = 0.0027435 k( 313) = ( 0.4444444 0.3333333 0.1111111), wk = 0.0027435 k( 314) = ( 0.4444444 0.3333333 0.2222222), wk = 0.0027435 k( 315) = ( 0.4444444 0.3333333 0.3333333), wk = 0.0027435 k( 316) = ( 0.4444444 0.3333333 0.4444444), wk = 0.0027435 k( 317) = ( 0.4444444 0.3333333 -0.4444444), wk = 0.0027435 k( 318) = ( 0.4444444 0.3333333 -0.3333333), wk = 0.0027435 k( 319) = ( 0.4444444 0.3333333 -0.2222222), wk = 0.0027435 k( 320) = ( 0.4444444 0.3333333 -0.1111111), wk = 0.0027435 k( 321) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0027435 k( 322) = ( 0.4444444 0.4444444 0.1111111), wk = 0.0027435 k( 323) = ( 0.4444444 0.4444444 0.2222222), wk = 0.0027435 k( 324) = ( 0.4444444 0.4444444 0.3333333), wk = 0.0027435 k( 325) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0027435 k( 326) = ( 0.4444444 0.4444444 -0.4444444), wk = 0.0027435 k( 327) = ( 0.4444444 0.4444444 -0.3333333), wk = 0.0027435 k( 328) = ( 0.4444444 0.4444444 -0.2222222), wk = 0.0027435 k( 329) = ( 0.4444444 0.4444444 -0.1111111), wk = 0.0027435 k( 330) = ( 0.4444444 -0.4444444 -0.0000000), wk = 0.0027435 k( 331) = ( 0.4444444 -0.4444444 0.1111111), wk = 0.0027435 k( 332) = ( 0.4444444 -0.4444444 0.2222222), wk = 0.0027435 k( 333) = ( 0.4444444 -0.4444444 0.3333333), wk = 0.0027435 k( 334) = ( 0.4444444 -0.4444444 0.4444444), wk = 0.0027435 k( 335) = ( 0.4444444 -0.4444444 -0.4444444), wk = 0.0027435 k( 336) = ( 0.4444444 -0.4444444 -0.3333333), wk = 0.0027435 k( 337) = ( 0.4444444 -0.4444444 -0.2222222), wk = 0.0027435 k( 338) = ( 0.4444444 -0.4444444 -0.1111111), wk = 0.0027435 k( 339) = ( 0.4444444 -0.3333333 -0.0000000), wk = 0.0027435 k( 340) = ( 0.4444444 -0.3333333 0.1111111), wk = 0.0027435 k( 341) = ( 0.4444444 -0.3333333 0.2222222), wk = 0.0027435 k( 342) = ( 0.4444444 -0.3333333 0.3333333), wk = 0.0027435 k( 343) = ( 0.4444444 -0.3333333 0.4444444), wk = 0.0027435 k( 344) = ( 0.4444444 -0.3333333 -0.4444444), wk = 0.0027435 k( 345) = ( 0.4444444 -0.3333333 -0.3333333), wk = 0.0027435 k( 346) = ( 0.4444444 -0.3333333 -0.2222222), wk = 0.0027435 k( 347) = ( 0.4444444 -0.3333333 -0.1111111), wk = 0.0027435 k( 348) = ( 0.4444444 -0.2222222 -0.0000000), wk = 0.0027435 k( 349) = ( 0.4444444 -0.2222222 0.1111111), wk = 0.0027435 k( 350) = ( 0.4444444 -0.2222222 0.2222222), wk = 0.0027435 k( 351) = ( 0.4444444 -0.2222222 0.3333333), wk = 0.0027435 k( 352) = ( 0.4444444 -0.2222222 0.4444444), wk = 0.0027435 k( 353) = ( 0.4444444 -0.2222222 -0.4444444), wk = 0.0027435 k( 354) = ( 0.4444444 -0.2222222 -0.3333333), wk = 0.0027435 k( 355) = ( 0.4444444 -0.2222222 -0.2222222), wk = 0.0027435 k( 356) = ( 0.4444444 -0.2222222 -0.1111111), wk = 0.0027435 k( 357) = ( 0.4444444 -0.1111111 -0.0000000), wk = 0.0027435 k( 358) = ( 0.4444444 -0.1111111 0.1111111), wk = 0.0027435 k( 359) = ( 0.4444444 -0.1111111 0.2222222), wk = 0.0027435 k( 360) = ( 0.4444444 -0.1111111 0.3333333), wk = 0.0027435 k( 361) = ( 0.4444444 -0.1111111 0.4444444), wk = 0.0027435 k( 362) = ( 0.4444444 -0.1111111 -0.4444444), wk = 0.0027435 k( 363) = ( 0.4444444 -0.1111111 -0.3333333), wk = 0.0027435 k( 364) = ( 0.4444444 -0.1111111 -0.2222222), wk = 0.0027435 k( 365) = ( 0.4444444 -0.1111111 -0.1111111), wk = 0.0027435 Dense grid: 31947 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 23961 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 180, 32) NL pseudopotentials 0.06 Mb ( 90, 44) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 888) G-vector shells 0.01 Mb ( 705) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 180, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.04 Mb ( 44, 2, 32) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 23.99370, renormalised to 24.00000 Starting wfc are 28 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 8.0 secs per-process dynamical memory: 43.8 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 36.2 secs total energy = -196.09919832 Ry Harris-Foulkes estimate = -196.33281421 Ry estimated scf accuracy < 0.32714616 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-03, avg # of iterations = 2.2 total cpu time spent up to now is 59.5 secs total energy = -196.17472595 Ry Harris-Foulkes estimate = -196.31863557 Ry estimated scf accuracy < 0.29320481 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 2.0 total cpu time spent up to now is 81.3 secs total energy = -196.23605820 Ry Harris-Foulkes estimate = -196.23644793 Ry estimated scf accuracy < 0.00231333 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-06, avg # of iterations = 3.6 total cpu time spent up to now is 110.3 secs total energy = -196.23660072 Ry Harris-Foulkes estimate = -196.23661270 Ry estimated scf accuracy < 0.00003838 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 2.1 total cpu time spent up to now is 132.7 secs total energy = -196.23660660 Ry Harris-Foulkes estimate = -196.23660601 Ry estimated scf accuracy < 0.00000294 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 2.0 total cpu time spent up to now is 153.3 secs total energy = -196.23660687 Ry Harris-Foulkes estimate = -196.23660692 Ry estimated scf accuracy < 0.00000025 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 174.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3017 PWs) bands (ev): -48.1684 -48.1684 -21.9225 -21.9225 -21.3020 -21.3020 -20.1564 -20.1564 -20.0166 -20.0166 -19.8585 -19.8585 -6.2895 -6.2895 -2.2521 -2.2521 -2.2512 -2.2512 -2.2121 -2.2121 -2.1960 -2.1960 -2.1767 -2.1767 4.7514 4.7514 11.3146 11.3146 12.3341 12.3341 13.7054 13.7054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1917 ( 3019 PWs) bands (ev): -48.1678 -48.1678 -21.9316 -21.9316 -21.2820 -21.2820 -20.1515 -20.1515 -20.0084 -20.0084 -19.8789 -19.8789 -6.2452 -6.2452 -2.4498 -2.4498 -2.2957 -2.2957 -2.2432 -2.2432 -2.2287 -2.2287 -2.1107 -2.1107 5.0658 5.0658 11.4654 11.4654 12.3937 12.3937 13.5651 13.5651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3834 ( 3019 PWs) bands (ev): -48.1663 -48.1663 -21.9538 -21.9538 -21.2280 -21.2280 -20.1491 -20.1491 -19.9923 -19.9923 -19.9197 -19.9197 -6.1306 -6.1306 -2.8217 -2.8217 -2.4119 -2.4119 -2.2818 -2.2818 -2.2674 -2.2674 -2.1153 -2.1153 5.8888 5.8888 11.7845 11.7845 12.3021 12.3021 13.4324 13.4324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5751 ( 3006 PWs) bands (ev): -48.1646 -48.1646 -21.9774 -21.9774 -21.1589 -21.1589 -20.1655 -20.1655 -20.0207 -20.0207 -19.9090 -19.9090 -5.9953 -5.9953 -3.1953 -3.1953 -2.4741 -2.4741 -2.3342 -2.3342 -2.2982 -2.2982 -2.1960 -2.1960 6.9862 6.9862 11.1181 11.1181 12.5280 12.5280 13.5941 13.5941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7669 ( 2992 PWs) bands (ev): -48.1634 -48.1634 -21.9920 -21.9920 -21.1078 -21.1078 -20.1920 -20.1920 -20.0494 -20.0494 -19.8826 -19.8826 -5.9035 -5.9035 -3.4214 -3.4214 -2.4585 -2.4585 -2.3715 -2.3715 -2.3181 -2.3181 -2.2994 -2.2994 8.1003 8.1003 9.9444 9.9444 13.0917 13.0917 13.5812 13.5812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1728-0.0831 ( 3019 PWs) bands (ev): -48.1678 -48.1678 -21.9316 -21.9316 -21.2820 -21.2820 -20.1515 -20.1515 -20.0084 -20.0084 -19.8789 -19.8789 -6.2452 -6.2452 -2.4498 -2.4498 -2.2957 -2.2957 -2.2432 -2.2432 -2.2287 -2.2287 -2.1107 -2.1107 5.0658 5.0658 11.4654 11.4654 12.3937 12.3937 13.5651 13.5651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1728 0.1086 ( 3024 PWs) bands (ev): -48.1678 -48.1678 -21.9272 -21.9272 -21.2865 -21.2865 -20.1518 -20.1518 -20.0086 -20.0086 -19.8798 -19.8798 -6.2258 -6.2258 -2.4376 -2.4376 -2.3371 -2.3371 -2.3124 -2.3124 -2.1489 -2.1489 -2.1244 -2.1244 5.1144 5.1144 11.2595 11.2595 12.3913 12.3913 13.7913 13.7913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1728 0.3003 ( 3016 PWs) bands (ev): -48.1668 -48.1668 -21.9347 -21.9347 -21.2612 -21.2612 -20.1488 -20.1488 -19.9931 -19.9931 -19.9099 -19.9099 -6.1318 -6.1318 -2.7128 -2.7128 -2.4140 -2.4140 -2.3593 -2.3593 -2.1670 -2.1670 -2.1321 -2.1321 5.7194 5.7194 11.3630 11.3630 12.3329 12.3329 13.8853 13.8853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1728 0.4920 ( 3014 PWs) bands (ev): -48.1652 -48.1652 -21.9495 -21.9495 -21.2149 -21.2149 -20.1565 -20.1565 -19.9870 -19.9870 -19.9293 -19.9293 -6.0030 -6.0030 -3.0632 -3.0632 -2.4773 -2.4773 -2.4085 -2.4085 -2.2214 -2.2214 -2.1963 -2.1963 6.6930 6.6930 11.4270 11.4270 12.1191 12.1191 13.5608 13.5608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1728 0.6837 ( 3002 PWs) bands (ev): -48.1637 -48.1637 -21.9639 -21.9639 -21.1676 -21.1676 -20.1752 -20.1752 -20.0185 -20.0185 -19.9016 -19.9016 -5.8997 -5.8997 -3.3243 -3.3243 -2.4844 -2.4844 -2.4623 -2.4623 -2.3252 -2.3252 -2.2345 -2.2345 7.8158 7.8158 10.4958 10.4958 12.6048 12.6048 13.0209 13.0209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1728-0.8500 ( 3003 PWs) bands (ev): -48.1632 -48.1632 -21.9719 -21.9719 -21.1448 -21.1448 -20.1863 -20.1863 -20.0328 -20.0328 -19.8860 -19.8860 -5.8750 -5.8750 -3.3977 -3.3977 -2.5635 -2.5635 -2.4127 -2.4127 -2.3842 -2.3842 -2.2283 -2.2283 8.5524 8.5524 9.7409 9.7409 12.7870 12.7870 13.5150 13.5150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1728-0.6583 ( 3005 PWs) bands (ev): -48.1637 -48.1637 -21.9709 -21.9709 -21.1601 -21.1601 -20.1755 -20.1755 -20.0200 -20.0200 -19.8979 -19.8979 -5.9419 -5.9419 -3.2569 -3.2569 -2.6303 -2.6303 -2.3798 -2.3798 -2.3399 -2.3399 -2.1677 -2.1677 7.6600 7.6600 10.6915 10.6915 12.7800 12.7800 13.5671 13.5671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1728-0.4666 ( 3011 PWs) bands (ev): -48.1651 -48.1651 -21.9609 -21.9609 -21.2031 -21.2031 -20.1566 -20.1566 -19.9908 -19.9908 -19.9222 -19.9222 -6.0640 -6.0640 -2.9489 -2.9489 -2.6219 -2.6219 -2.3259 -2.3259 -2.2870 -2.2870 -2.0963 -2.0963 6.5308 6.5308 11.8854 11.8854 12.5845 12.5845 13.3150 13.3150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1728-0.2749 ( 3001 PWs) bands (ev): -48.1667 -48.1667 -21.9455 -21.9455 -21.2503 -21.2503 -20.1484 -20.1484 -19.9937 -19.9937 -19.9064 -19.9064 -6.1824 -6.1824 -2.5933 -2.5933 -2.5261 -2.5261 -2.2657 -2.2657 -2.2473 -2.2473 -2.0739 -2.0739 5.5934 5.5934 11.9772 11.9772 12.4349 12.4349 13.1813 13.1813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3455-0.1663 ( 3019 PWs) bands (ev): -48.1663 -48.1663 -21.9538 -21.9538 -21.2280 -21.2280 -20.1491 -20.1491 -19.9923 -19.9923 -19.9197 -19.9197 -6.1306 -6.1306 -2.8217 -2.8217 -2.4119 -2.4119 -2.2818 -2.2818 -2.2674 -2.2674 -2.1153 -2.1153 5.8888 5.8888 11.7845 11.7845 12.3021 12.3021 13.4324 13.4324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3455 0.0254 ( 3016 PWs) bands (ev): -48.1668 -48.1668 -21.9347 -21.9347 -21.2612 -21.2612 -20.1488 -20.1488 -19.9931 -19.9931 -19.9099 -19.9099 -6.1318 -6.1318 -2.7128 -2.7128 -2.4140 -2.4140 -2.3593 -2.3593 -2.1670 -2.1670 -2.1321 -2.1321 5.7194 5.7194 11.3630 11.3630 12.3329 12.3329 13.8853 13.8854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3455 0.2172 ( 3010 PWs) bands (ev): -48.1663 -48.1663 -21.9146 -21.9146 -21.2840 -21.2840 -20.1507 -20.1507 -20.0025 -20.0025 -19.8943 -19.8943 -6.0662 -6.0662 -2.7622 -2.7622 -2.5034 -2.5034 -2.4601 -2.4601 -2.1968 -2.1968 -2.0793 -2.0793 6.0621 6.0621 11.2266 11.2266 12.2608 12.2608 13.7742 13.7742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3455 0.4089 ( 3000 PWs) bands (ev): -48.1651 -48.1651 -21.9015 -21.9015 -21.2885 -21.2885 -20.1580 -20.1580 -20.0052 -20.0052 -19.8851 -19.8851 -5.9614 -5.9614 -2.9792 -2.9792 -2.5881 -2.5881 -2.5124 -2.5124 -2.2603 -2.2603 -2.0956 -2.0956 6.8225 6.8225 11.3229 11.3229 12.0802 12.0802 13.0659 13.0659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3455 0.6006 ( 3001 PWs) bands (ev): -48.1638 -48.1638 -21.8986 -21.8986 -21.2779 -21.2779 -20.1680 -20.1680 -19.9990 -19.9990 -19.8852 -19.8852 -5.8652 -5.8652 -3.1804 -3.1804 -2.6486 -2.6486 -2.5567 -2.5567 -2.3409 -2.3409 -2.1489 -2.1489 7.8331 7.8331 11.0474 11.0474 12.2143 12.2143 12.2523 12.2523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3455-0.9331 ( 3000 PWs) bands (ev): -48.1630 -48.1630 -21.9081 -21.9081 -21.2556 -21.2556 -20.1725 -20.1725 -19.9932 -19.9932 -19.8917 -19.8917 -5.8264 -5.8264 -3.2641 -3.2641 -2.7471 -2.7471 -2.5201 -2.5201 -2.4110 -2.4110 -2.1793 -2.1793 8.8677 8.8677 10.1437 10.1437 11.8041 11.8041 12.9614 12.9614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3455-0.7414 ( 2992 PWs) bands (ev): -48.1630 -48.1630 -21.9290 -21.9290 -21.2257 -21.2257 -20.1724 -20.1724 -19.9878 -19.9878 -19.9044 -19.9044 -5.8654 -5.8654 -3.2031 -3.2031 -2.8380 -2.8380 -2.4422 -2.4422 -2.4249 -2.4249 -2.1596 -2.1596 8.5908 8.5908 10.4646 10.4646 11.6820 11.6820 13.8014 13.8014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3455-0.5497 ( 3005 PWs) bands (ev): -48.1638 -48.1638 -21.9509 -21.9509 -21.2027 -21.2027 -20.1675 -20.1675 -19.9849 -19.9849 -19.9183 -19.9183 -5.9602 -5.9602 -3.0626 -3.0626 -2.8203 -2.8203 -2.3873 -2.3873 -2.3538 -2.3538 -2.1160 -2.1160 7.4988 7.4988 11.4844 11.4844 12.0449 12.0449 13.6289 13.6307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3455-0.3580 ( 3011 PWs) bands (ev): -48.1651 -48.1651 -21.9609 -21.9609 -21.2031 -21.2031 -20.1566 -20.1566 -19.9908 -19.9908 -19.9222 -19.9222 -6.0640 -6.0640 -2.9489 -2.9489 -2.6219 -2.6219 -2.3259 -2.3259 -2.2870 -2.2870 -2.0963 -2.0963 6.5308 6.5308 11.8854 11.8854 12.5845 12.5845 13.3150 13.3150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5183-0.2494 ( 3006 PWs) bands (ev): -48.1646 -48.1646 -21.9774 -21.9774 -21.1589 -21.1589 -20.1655 -20.1655 -20.0207 -20.0207 -19.9090 -19.9090 -5.9953 -5.9953 -3.1953 -3.1953 -2.4741 -2.4741 -2.3342 -2.3342 -2.2982 -2.2982 -2.1960 -2.1960 6.9862 6.9862 11.1181 11.1181 12.5280 12.5280 13.5941 13.5941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5183-0.0577 ( 3014 PWs) bands (ev): -48.1652 -48.1652 -21.9495 -21.9495 -21.2149 -21.2149 -20.1565 -20.1565 -19.9870 -19.9870 -19.9293 -19.9293 -6.0030 -6.0030 -3.0632 -3.0632 -2.4773 -2.4773 -2.4085 -2.4085 -2.2214 -2.2214 -2.1963 -2.1963 6.6930 6.6930 11.4270 11.4270 12.1191 12.1191 13.5608 13.5608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5183 0.1340 ( 3000 PWs) bands (ev): -48.1651 -48.1651 -21.9015 -21.9015 -21.2885 -21.2885 -20.1580 -20.1580 -20.0052 -20.0052 -19.8851 -19.8851 -5.9614 -5.9614 -2.9792 -2.9792 -2.5881 -2.5881 -2.5124 -2.5124 -2.2603 -2.2603 -2.0956 -2.0956 6.8225 6.8225 11.3229 11.3229 12.0802 12.0802 13.0659 13.0659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5183 0.3257 ( 3004 PWs) bands (ev): -48.1646 -48.1646 -21.8525 -21.8525 -21.3495 -21.3495 -20.1676 -20.1676 -20.0321 -20.0321 -19.8335 -19.8335 -5.8877 -5.8877 -3.0450 -3.0450 -2.6797 -2.6797 -2.5670 -2.5670 -2.3301 -2.3301 -2.0497 -2.0497 7.3412 7.3412 11.1924 11.1924 11.9225 11.9225 12.5702 12.5702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5183 0.5174 ( 2986 PWs) bands (ev): -48.1637 -48.1637 -21.8194 -21.8194 -21.3851 -21.3851 -20.1756 -20.1756 -20.0326 -20.0326 -19.8157 -19.8157 -5.8153 -5.8153 -3.1387 -3.1387 -2.7445 -2.7445 -2.6226 -2.6226 -2.3951 -2.3951 -2.0701 -2.0701 8.1569 8.1569 10.9194 10.9194 11.8502 11.8502 12.1708 12.1708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5183-1.0163 ( 2992 PWs) bands (ev): -48.1630 -48.1630 -21.8221 -21.8221 -21.3785 -21.3785 -20.1734 -20.1734 -20.0111 -20.0111 -19.8371 -19.8371 -5.7800 -5.7800 -3.1433 -3.1433 -2.8668 -2.8668 -2.6247 -2.6247 -2.4390 -2.4390 -2.1223 -2.1223 9.1308 9.1308 10.5245 10.5245 11.1058 11.1058 12.6932 12.6932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5183-0.8246 ( 2992 PWs) bands (ev): -48.1627 -48.1627 -21.8681 -21.8681 -21.3160 -21.3160 -20.1692 -20.1692 -19.9819 -19.9819 -19.8832 -19.8832 -5.8006 -5.8006 -3.0628 -3.0628 -3.0191 -3.0191 -2.5474 -2.5474 -2.4497 -2.4497 -2.1567 -2.1567 9.5113 9.5113 10.5321 10.5321 10.5606 10.5606 13.4848 13.4851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5183-0.6328 ( 2992 PWs) bands (ev): -48.1630 -48.1630 -21.9290 -21.9290 -21.2257 -21.2257 -20.1724 -20.1724 -19.9878 -19.9878 -19.9044 -19.9044 -5.8654 -5.8654 -3.2031 -3.2031 -2.8380 -2.8380 -2.4422 -2.4422 -2.4249 -2.4249 -2.1596 -2.1596 8.5908 8.5908 10.4646 10.4646 11.6820 11.6820 13.8014 13.8015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5183-0.4411 ( 3005 PWs) bands (ev): -48.1637 -48.1637 -21.9709 -21.9709 -21.1601 -21.1601 -20.1755 -20.1755 -20.0200 -20.0200 -19.8979 -19.8979 -5.9419 -5.9419 -3.2569 -3.2569 -2.6303 -2.6303 -2.3798 -2.3798 -2.3399 -2.3399 -2.1677 -2.1677 7.6600 7.6600 10.6915 10.6915 12.7800 12.7800 13.5671 13.5671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6910-0.3326 ( 2992 PWs) bands (ev): -48.1634 -48.1634 -21.9920 -21.9920 -21.1078 -21.1078 -20.1920 -20.1920 -20.0494 -20.0494 -19.8826 -19.8826 -5.9035 -5.9035 -3.4214 -3.4214 -2.4585 -2.4585 -2.3715 -2.3715 -2.3181 -2.3181 -2.2994 -2.2994 8.1003 8.1003 9.9444 9.9444 13.0917 13.0917 13.5812 13.5812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6910-0.1408 ( 3002 PWs) bands (ev): -48.1637 -48.1637 -21.9639 -21.9639 -21.1676 -21.1676 -20.1752 -20.1752 -20.0185 -20.0185 -19.9016 -19.9016 -5.8997 -5.8997 -3.3243 -3.3243 -2.4844 -2.4844 -2.4623 -2.4623 -2.3252 -2.3252 -2.2345 -2.2345 7.8158 7.8158 10.4958 10.4958 12.6048 12.6048 13.0209 13.0209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6910 0.0509 ( 3001 PWs) bands (ev): -48.1638 -48.1638 -21.8986 -21.8986 -21.2779 -21.2779 -20.1680 -20.1680 -19.9990 -19.9990 -19.8852 -19.8852 -5.8652 -5.8652 -3.1804 -3.1804 -2.6486 -2.6486 -2.5567 -2.5567 -2.3409 -2.3409 -2.1489 -2.1489 7.8331 7.8331 11.0474 11.0474 12.2143 12.2143 12.2523 12.2523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6910 0.2426 ( 2986 PWs) bands (ev): -48.1637 -48.1637 -21.8194 -21.8194 -21.3851 -21.3851 -20.1756 -20.1756 -20.0326 -20.0326 -19.8157 -19.8157 -5.8153 -5.8153 -3.1387 -3.1387 -2.7445 -2.7445 -2.6226 -2.6226 -2.3951 -2.3951 -2.0701 -2.0701 8.1569 8.1569 10.9194 10.9194 11.8502 11.8502 12.1708 12.1708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6910 0.4343 ( 2987 PWs) bands (ev): -48.1634 -48.1634 -21.7573 -21.7573 -21.4574 -21.4574 -20.1866 -20.1866 -20.0508 -20.0508 -19.7746 -19.7746 -5.7730 -5.7730 -3.1868 -3.1868 -2.7869 -2.7869 -2.6287 -2.6287 -2.4441 -2.4441 -2.0372 -2.0372 8.7416 8.7416 10.2644 10.2644 11.8823 11.8823 12.2445 12.2445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6910-1.0994 ( 2980 PWs) bands (ev): -48.1631 -48.1631 -21.7549 -21.7549 -21.4598 -21.4598 -20.1838 -20.1838 -20.0420 -20.0420 -19.7835 -19.7835 -5.7587 -5.7587 -3.1800 -3.1800 -2.8154 -2.8154 -2.6587 -2.6587 -2.4588 -2.4588 -2.0622 -2.0622 9.3559 9.3559 9.8633 9.8633 11.6367 11.6367 12.5030 12.5030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6910-0.9077 ( 2992 PWs) bands (ev): -48.1630 -48.1630 -21.8221 -21.8221 -21.3785 -21.3785 -20.1734 -20.1734 -20.0111 -20.0111 -19.8371 -19.8371 -5.7800 -5.7800 -3.1433 -3.1433 -2.8668 -2.8668 -2.6247 -2.6247 -2.4390 -2.4390 -2.1223 -2.1223 9.1308 9.1308 10.5245 10.5245 11.1058 11.1058 12.6932 12.6932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6910-0.7160 ( 3000 PWs) bands (ev): -48.1630 -48.1630 -21.9081 -21.9081 -21.2556 -21.2556 -20.1725 -20.1725 -19.9932 -19.9932 -19.8917 -19.8917 -5.8264 -5.8264 -3.2641 -3.2641 -2.7471 -2.7471 -2.5201 -2.5201 -2.4110 -2.4110 -2.1793 -2.1793 8.8677 8.8677 10.1437 10.1437 11.8041 11.8041 12.9614 12.9614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6910-0.5243 ( 3003 PWs) bands (ev): -48.1632 -48.1632 -21.9719 -21.9719 -21.1448 -21.1448 -20.1863 -20.1863 -20.0328 -20.0328 -19.8860 -19.8860 -5.8750 -5.8750 -3.3977 -3.3977 -2.5635 -2.5635 -2.4127 -2.4127 -2.3842 -2.3842 -2.2283 -2.2283 8.5524 8.5524 9.7409 9.7409 12.7870 12.7870 13.5150 13.5150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1323-0.0831 ( 3019 PWs) bands (ev): -48.1678 -48.1678 -21.9316 -21.9316 -21.2820 -21.2820 -20.1515 -20.1515 -20.0084 -20.0084 -19.8789 -19.8789 -6.2452 -6.2452 -2.4498 -2.4498 -2.2957 -2.2957 -2.2432 -2.2432 -2.2287 -2.2287 -2.1107 -2.1107 5.0658 5.0658 11.4654 11.4654 12.3937 12.3937 13.5651 13.5651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1323 0.1086 ( 3024 PWs) bands (ev): -48.1678 -48.1678 -21.9272 -21.9272 -21.2865 -21.2865 -20.1518 -20.1518 -20.0086 -20.0086 -19.8798 -19.8798 -6.2258 -6.2258 -2.4376 -2.4376 -2.3371 -2.3371 -2.3124 -2.3124 -2.1489 -2.1489 -2.1244 -2.1244 5.1144 5.1144 11.2595 11.2595 12.3913 12.3913 13.7913 13.7913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1323 0.3003 ( 3016 PWs) bands (ev): -48.1668 -48.1668 -21.9347 -21.9347 -21.2612 -21.2612 -20.1488 -20.1488 -19.9931 -19.9931 -19.9099 -19.9099 -6.1318 -6.1318 -2.7128 -2.7128 -2.4140 -2.4140 -2.3593 -2.3593 -2.1670 -2.1670 -2.1321 -2.1321 5.7194 5.7194 11.3630 11.3630 12.3329 12.3329 13.8853 13.8853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1323 0.4920 ( 3014 PWs) bands (ev): -48.1652 -48.1652 -21.9495 -21.9495 -21.2149 -21.2149 -20.1565 -20.1565 -19.9870 -19.9870 -19.9293 -19.9293 -6.0030 -6.0030 -3.0632 -3.0632 -2.4773 -2.4773 -2.4085 -2.4085 -2.2214 -2.2214 -2.1963 -2.1963 6.6930 6.6930 11.4270 11.4270 12.1191 12.1191 13.5608 13.5608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1323 0.6837 ( 3002 PWs) bands (ev): -48.1637 -48.1637 -21.9639 -21.9639 -21.1676 -21.1676 -20.1752 -20.1752 -20.0185 -20.0185 -19.9016 -19.9016 -5.8997 -5.8997 -3.3243 -3.3243 -2.4844 -2.4844 -2.4623 -2.4623 -2.3252 -2.3252 -2.2345 -2.2345 7.8158 7.8158 10.4958 10.4958 12.6048 12.6048 13.0209 13.0209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1323-0.8500 ( 3003 PWs) bands (ev): -48.1632 -48.1632 -21.9719 -21.9719 -21.1448 -21.1448 -20.1863 -20.1863 -20.0328 -20.0328 -19.8860 -19.8860 -5.8750 -5.8750 -3.3977 -3.3977 -2.5635 -2.5635 -2.4127 -2.4127 -2.3842 -2.3842 -2.2283 -2.2283 8.5524 8.5524 9.7409 9.7409 12.7870 12.7870 13.5150 13.5150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1323-0.6583 ( 3005 PWs) bands (ev): -48.1637 -48.1637 -21.9709 -21.9709 -21.1601 -21.1601 -20.1755 -20.1755 -20.0200 -20.0200 -19.8979 -19.8979 -5.9419 -5.9419 -3.2569 -3.2569 -2.6303 -2.6303 -2.3798 -2.3798 -2.3399 -2.3399 -2.1677 -2.1677 7.6600 7.6600 10.6915 10.6915 12.7800 12.7800 13.5671 13.5671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1323-0.4666 ( 3011 PWs) bands (ev): -48.1651 -48.1651 -21.9609 -21.9609 -21.2031 -21.2031 -20.1566 -20.1566 -19.9908 -19.9908 -19.9222 -19.9222 -6.0640 -6.0640 -2.9489 -2.9489 -2.6219 -2.6219 -2.3259 -2.3259 -2.2870 -2.2870 -2.0963 -2.0963 6.5308 6.5308 11.8854 11.8854 12.5845 12.5845 13.3150 13.3150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.1323-0.2749 ( 3001 PWs) bands (ev): -48.1667 -48.1667 -21.9455 -21.9455 -21.2503 -21.2503 -20.1484 -20.1484 -19.9937 -19.9937 -19.9064 -19.9064 -6.1824 -6.1824 -2.5933 -2.5933 -2.5261 -2.5261 -2.2657 -2.2657 -2.2473 -2.2473 -2.0739 -2.0739 5.5934 5.5934 11.9772 11.9772 12.4349 12.4349 13.1813 13.1813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0405-0.1663 ( 3024 PWs) bands (ev): -48.1678 -48.1678 -21.9272 -21.9272 -21.2865 -21.2865 -20.1518 -20.1518 -20.0086 -20.0086 -19.8798 -19.8798 -6.2258 -6.2258 -2.4376 -2.4376 -2.3371 -2.3371 -2.3124 -2.3124 -2.1489 -2.1489 -2.1244 -2.1244 5.1144 5.1144 11.2595 11.2595 12.3913 12.3913 13.7913 13.7913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0405 0.0254 ( 3017 PWs) bands (ev): -48.1684 -48.1684 -21.9175 -21.9175 -21.3014 -21.3014 -20.1575 -20.1575 -20.0166 -20.0166 -19.8674 -19.8674 -6.2288 -6.2288 -2.3542 -2.3542 -2.3057 -2.3057 -2.2906 -2.2906 -2.1393 -2.1393 -2.1006 -2.1006 4.9015 4.9015 10.7859 10.7859 12.3419 12.3419 14.2634 14.2634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0405 0.2172 ( 3025 PWs) bands (ev): -48.1678 -48.1678 -21.9213 -21.9213 -21.2858 -21.2858 -20.1525 -20.1525 -20.0072 -20.0072 -19.8920 -19.8920 -6.1519 -6.1519 -2.5916 -2.5916 -2.3436 -2.3436 -2.2672 -2.2672 -2.1571 -2.1571 -2.1185 -2.1185 5.2950 5.2950 10.6989 10.6989 12.3048 12.3048 14.4419 14.4419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0405 0.4089 ( 3014 PWs) bands (ev): -48.1663 -48.1663 -21.9370 -21.9370 -21.2425 -21.2425 -20.1493 -20.1493 -19.9861 -19.9861 -19.9343 -19.9343 -6.0273 -6.0273 -2.9451 -2.9451 -2.3824 -2.3824 -2.3068 -2.3068 -2.2515 -2.2515 -2.1647 -2.1647 6.1499 6.1499 10.9313 10.9313 12.0555 12.0555 14.1454 14.1455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0405 0.6006 ( 3007 PWs) bands (ev): -48.1646 -48.1646 -21.9570 -21.9570 -21.1849 -21.1849 -20.1653 -20.1653 -20.0204 -20.0204 -19.9084 -19.9084 -5.9125 -5.9125 -3.2577 -3.2577 -2.4304 -2.4304 -2.3946 -2.3946 -2.3244 -2.3244 -2.2061 -2.2061 7.2376 7.2376 10.8607 10.8607 11.8198 11.8198 13.4655 13.4655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0405-0.9331 ( 2990 PWs) bands (ev): -48.1634 -48.1634 -21.9719 -21.9719 -21.1417 -21.1417 -20.1908 -20.1908 -20.0493 -20.0493 -19.8718 -19.8718 -5.8655 -5.8655 -3.4077 -3.4077 -2.5508 -2.5508 -2.4458 -2.4458 -2.2884 -2.2884 -2.2309 -2.2309 8.3000 8.3000 9.8533 9.8533 12.5529 12.5529 13.1208 13.1208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0405-0.7414 ( 2993 PWs) bands (ev): -48.1634 -48.1634 -21.9747 -21.9747 -21.1422 -21.1422 -20.1912 -20.1912 -20.0500 -20.0500 -19.8649 -19.8649 -5.9103 -5.9103 -3.3388 -3.3388 -2.6477 -2.6477 -2.4444 -2.4444 -2.2413 -2.2413 -2.1939 -2.1939 8.0661 8.0661 10.0974 10.0974 12.9182 12.9182 13.6451 13.6451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0405-0.5497 ( 3010 PWs) bands (ev): -48.1646 -48.1646 -21.9645 -21.9645 -21.1861 -21.1861 -20.1663 -20.1663 -20.0253 -20.0253 -19.8873 -19.8873 -6.0216 -6.0216 -3.0700 -3.0700 -2.6532 -2.6532 -2.4153 -2.4153 -2.2149 -2.2149 -2.1137 -2.1137 6.9206 6.9206 11.3817 11.3817 12.7971 12.7971 13.1906 13.1906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.0405-0.3580 ( 3006 PWs) bands (ev): -48.1663 -48.1663 -21.9457 -21.9457 -21.2436 -21.2436 -20.1497 -20.1497 -19.9984 -19.9984 -19.9040 -19.9040 -6.1451 -6.1451 -2.6846 -2.6846 -2.5640 -2.5640 -2.3727 -2.3727 -2.1752 -2.1752 -2.0829 -2.0829 5.8578 5.8578 12.0574 12.0574 12.3758 12.3758 13.1129 13.1129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2132-0.2494 ( 3016 PWs) bands (ev): -48.1668 -48.1668 -21.9347 -21.9347 -21.2612 -21.2612 -20.1488 -20.1488 -19.9931 -19.9931 -19.9099 -19.9099 -6.1318 -6.1318 -2.7128 -2.7128 -2.4140 -2.4140 -2.3593 -2.3593 -2.1670 -2.1670 -2.1321 -2.1321 5.7194 5.7194 11.3630 11.3630 12.3329 12.3329 13.8853 13.8853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2132-0.0577 ( 3025 PWs) bands (ev): -48.1678 -48.1678 -21.9213 -21.9213 -21.2858 -21.2858 -20.1525 -20.1525 -20.0072 -20.0072 -19.8920 -19.8920 -6.1519 -6.1519 -2.5916 -2.5916 -2.3436 -2.3436 -2.2672 -2.2672 -2.1571 -2.1571 -2.1185 -2.1185 5.2950 5.2950 10.6989 10.6989 12.3048 12.3048 14.4419 14.4419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2132 0.1340 ( 3013 PWs) bands (ev): -48.1678 -48.1678 -21.9094 -21.9094 -21.2976 -21.2976 -20.1531 -20.1531 -20.0076 -20.0076 -19.8940 -19.8940 -6.0989 -6.0989 -2.6107 -2.6107 -2.4262 -2.4262 -2.2963 -2.2963 -2.1871 -2.1871 -2.0414 -2.0414 5.4281 5.4281 10.3976 10.3976 12.2478 12.2478 14.8705 14.8705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2132 0.3257 ( 3009 PWs) bands (ev): -48.1667 -48.1667 -21.9055 -21.9055 -21.2906 -21.2906 -20.1496 -20.1496 -19.9913 -19.9913 -19.9187 -19.9187 -5.9948 -5.9948 -2.8582 -2.8582 -2.4664 -2.4664 -2.3363 -2.3363 -2.2703 -2.2703 -2.0587 -2.0587 6.0675 6.0675 10.4816 10.4816 12.0928 12.0928 14.7132 14.7132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2132 0.5174 ( 3010 PWs) bands (ev): -48.1651 -48.1651 -21.9121 -21.9121 -21.2631 -21.2631 -20.1571 -20.1571 -19.9926 -19.9926 -19.9184 -19.9184 -5.8874 -5.8874 -3.1320 -3.1320 -2.5328 -2.5328 -2.4230 -2.4230 -2.3271 -2.3271 -2.1157 -2.1157 7.0287 7.0287 10.8395 10.8395 11.6700 11.6700 13.4421 13.4421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2132-1.0163 ( 3001 PWs) bands (ev): -48.1637 -48.1637 -21.9252 -21.9252 -21.2266 -21.2266 -20.1751 -20.1751 -20.0228 -20.0228 -19.8803 -19.8803 -5.8300 -5.8300 -3.3033 -3.3033 -2.6363 -2.6363 -2.5069 -2.5069 -2.3193 -2.3193 -2.1642 -2.1642 8.1138 8.1138 10.3849 10.3849 11.8912 11.8912 12.7448 12.7448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2132-0.8246 ( 2993 PWs) bands (ev): -48.1632 -48.1632 -21.9380 -21.9380 -21.2028 -21.2028 -20.1855 -20.1855 -20.0360 -20.0360 -19.8599 -19.8599 -5.8514 -5.8514 -3.3024 -3.3024 -2.7525 -2.7525 -2.5243 -2.5243 -2.2734 -2.2734 -2.1736 -2.1736 8.6897 8.6897 9.8138 9.8138 12.4309 12.4309 12.8840 12.8840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2132-0.6328 ( 2993 PWs) bands (ev): -48.1637 -48.1637 -21.9451 -21.9451 -21.2058 -21.2058 -20.1757 -20.1757 -20.0255 -20.0255 -19.8718 -19.8718 -5.9384 -5.9384 -3.1294 -3.1294 -2.7980 -2.7980 -2.4911 -2.4911 -2.2303 -2.2303 -2.1381 -2.1381 7.6785 7.6785 10.9084 10.9084 12.4039 12.4039 13.4139 13.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2132-0.4411 ( 3014 PWs) bands (ev): -48.1652 -48.1652 -21.9438 -21.9438 -21.2306 -21.2306 -20.1572 -20.1572 -19.9989 -19.9989 -19.9036 -19.9036 -6.0484 -6.0484 -2.8786 -2.8786 -2.6981 -2.6981 -2.4280 -2.4280 -2.1889 -2.1889 -2.1131 -2.1131 6.5782 6.5782 11.9294 11.9294 12.4161 12.4161 13.0017 13.0017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3860-0.3326 ( 3014 PWs) bands (ev): -48.1652 -48.1652 -21.9495 -21.9495 -21.2149 -21.2149 -20.1565 -20.1565 -19.9870 -19.9870 -19.9293 -19.9293 -6.0030 -6.0030 -3.0632 -3.0632 -2.4773 -2.4773 -2.4085 -2.4085 -2.2214 -2.2214 -2.1963 -2.1963 6.6930 6.6930 11.4270 11.4270 12.1191 12.1191 13.5608 13.5608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3860-0.1408 ( 3014 PWs) bands (ev): -48.1663 -48.1663 -21.9370 -21.9370 -21.2425 -21.2425 -20.1493 -20.1493 -19.9861 -19.9861 -19.9343 -19.9343 -6.0273 -6.0273 -2.9451 -2.9451 -2.3824 -2.3824 -2.3068 -2.3068 -2.2515 -2.2515 -2.1647 -2.1647 6.1499 6.1499 10.9313 10.9313 12.0555 12.0555 14.1454 14.1455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3860 0.0509 ( 3009 PWs) bands (ev): -48.1667 -48.1667 -21.9055 -21.9055 -21.2906 -21.2906 -20.1496 -20.1496 -19.9913 -19.9913 -19.9187 -19.9187 -5.9948 -5.9948 -2.8582 -2.8582 -2.4664 -2.4664 -2.3363 -2.3363 -2.2703 -2.2703 -2.0587 -2.0587 6.0675 6.0675 10.4816 10.4816 12.0928 12.0928 14.7132 14.7132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3860 0.2426 ( 3001 PWs) bands (ev): -48.1663 -48.1663 -21.8696 -21.8696 -21.3355 -21.3355 -20.1516 -20.1516 -20.0041 -20.0041 -19.8931 -19.8931 -5.9192 -5.9192 -2.9247 -2.9247 -2.5274 -2.5274 -2.4110 -2.4110 -2.3436 -2.3436 -2.0094 -2.0094 6.4523 6.4523 10.3838 10.3838 11.9936 11.9936 14.0475 14.0475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3860 0.4343 ( 2994 PWs) bands (ev): -48.1651 -48.1651 -21.8460 -21.8460 -21.3576 -21.3576 -20.1587 -20.1587 -20.0085 -20.0085 -19.8739 -19.8739 -5.8353 -5.8353 -3.0742 -3.0742 -2.6059 -2.6059 -2.5156 -2.5156 -2.3805 -2.3805 -2.0363 -2.0363 7.2026 7.2026 10.6503 10.6503 11.7227 11.7227 13.0602 13.0602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3860-1.0994 ( 2997 PWs) bands (ev): -48.1638 -48.1638 -21.8455 -21.8455 -21.3489 -21.3489 -20.1684 -20.1684 -20.0054 -20.0054 -19.8641 -19.8641 -5.7841 -5.7841 -3.1726 -3.1726 -2.7347 -2.7347 -2.6058 -2.6058 -2.3732 -2.3732 -2.1018 -2.1018 8.1698 8.1698 10.8753 10.8753 11.5649 11.5649 12.0918 12.0918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3860-0.9077 ( 2998 PWs) bands (ev): -48.1630 -48.1630 -21.8687 -21.8687 -21.3127 -21.3127 -20.1729 -20.1729 -20.0028 -20.0028 -19.8653 -19.8653 -5.7907 -5.7907 -3.1653 -3.1653 -2.8790 -2.8790 -2.6395 -2.6395 -2.3322 -2.3322 -2.1584 -2.1584 9.1537 9.1537 10.1099 10.1099 11.5338 11.5338 12.3873 12.3873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3860-0.7160 ( 2994 PWs) bands (ev): -48.1630 -48.1630 -21.9051 -21.9051 -21.2629 -21.2629 -20.1727 -20.1727 -19.9980 -19.9980 -19.8808 -19.8808 -5.8504 -5.8504 -3.1113 -3.1113 -2.9227 -2.9227 -2.5962 -2.5962 -2.2880 -2.2880 -2.1746 -2.1746 8.6616 8.6616 10.6594 10.6594 11.3827 11.3827 13.3911 13.3911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3860-0.5243 ( 3007 PWs) bands (ev): -48.1638 -48.1638 -21.9371 -21.9371 -21.2231 -21.2231 -20.1677 -20.1677 -19.9902 -19.9902 -19.9075 -19.9075 -5.9338 -5.9338 -3.1201 -3.1201 -2.7310 -2.7310 -2.5041 -2.5041 -2.2482 -2.2482 -2.1747 -2.1747 7.5872 7.5872 11.3053 11.3053 12.1778 12.1778 12.9573 12.9573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5587-0.4157 ( 3002 PWs) bands (ev): -48.1637 -48.1637 -21.9639 -21.9639 -21.1676 -21.1676 -20.1752 -20.1752 -20.0185 -20.0185 -19.9016 -19.9016 -5.8997 -5.8997 -3.3243 -3.3243 -2.4844 -2.4844 -2.4623 -2.4623 -2.3252 -2.3252 -2.2345 -2.2345 7.8158 7.8158 10.4958 10.4958 12.6048 12.6048 13.0209 13.0209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5587-0.2240 ( 3007 PWs) bands (ev): -48.1646 -48.1646 -21.9570 -21.9570 -21.1849 -21.1849 -20.1653 -20.1653 -20.0204 -20.0204 -19.9084 -19.9084 -5.9125 -5.9125 -3.2577 -3.2577 -2.4304 -2.4304 -2.3946 -2.3946 -2.3244 -2.3244 -2.2061 -2.2061 7.2376 7.2376 10.8607 10.8607 11.8198 11.8198 13.4655 13.4655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5587-0.0323 ( 3010 PWs) bands (ev): -48.1651 -48.1651 -21.9121 -21.9121 -21.2631 -21.2631 -20.1571 -20.1571 -19.9926 -19.9926 -19.9184 -19.9184 -5.8874 -5.8874 -3.1320 -3.1320 -2.5328 -2.5328 -2.4230 -2.4230 -2.3271 -2.3271 -2.1157 -2.1157 7.0287 7.0287 10.8395 10.8395 11.6700 11.6700 13.4421 13.4421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5587 0.1595 ( 2994 PWs) bands (ev): -48.1651 -48.1651 -21.8460 -21.8460 -21.3576 -21.3576 -20.1587 -20.1587 -20.0085 -20.0085 -19.8739 -19.8739 -5.8353 -5.8353 -3.0742 -3.0742 -2.6059 -2.6059 -2.5156 -2.5156 -2.3805 -2.3805 -2.0363 -2.0363 7.2026 7.2026 10.6503 10.6503 11.7227 11.7227 13.0602 13.0602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5587 0.3512 ( 2984 PWs) bands (ev): -48.1645 -48.1645 -21.7875 -21.7875 -21.4276 -21.4276 -20.1675 -20.1675 -20.0326 -20.0326 -19.8246 -19.8246 -5.7811 -5.7811 -3.1249 -3.1249 -2.6627 -2.6627 -2.6005 -2.6005 -2.4182 -2.4182 -2.0114 -2.0114 7.7110 7.7110 10.7429 10.7429 11.4334 11.4334 12.5591 12.5591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5587-1.1826 ( 2986 PWs) bands (ev): -48.1637 -48.1637 -21.7694 -21.7694 -21.4447 -21.4447 -20.1755 -20.1755 -20.0329 -20.0329 -19.8089 -19.8089 -5.7513 -5.7513 -3.1522 -3.1522 -2.7806 -2.7806 -2.6657 -2.6657 -2.4094 -2.4094 -2.0493 -2.0493 8.4703 8.4703 10.7467 10.7467 11.3663 11.3663 11.9887 11.9887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5587-0.9908 ( 2992 PWs) bands (ev): -48.1630 -48.1630 -21.8038 -21.8038 -21.4011 -21.4011 -20.1734 -20.1734 -20.0120 -20.0120 -19.8327 -19.8327 -5.7593 -5.7593 -3.0889 -3.0889 -2.9033 -2.9033 -2.7421 -2.7421 -2.3632 -2.3632 -2.1268 -2.1268 9.3704 9.3704 10.3154 10.3154 11.1093 11.1093 12.2147 12.2147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5587-0.7991 ( 2990 PWs) bands (ev): -48.1627 -48.1627 -21.8681 -21.8681 -21.3160 -21.3160 -20.1692 -20.1692 -19.9819 -19.9819 -19.8832 -19.8832 -5.8005 -5.8005 -3.1233 -3.1233 -2.8944 -2.8944 -2.7014 -2.7014 -2.3188 -2.3188 -2.1977 -2.1977 9.5159 9.5159 10.4091 10.4091 10.6953 10.6953 13.1440 13.1440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5587-0.6074 ( 2999 PWs) bands (ev): -48.1630 -48.1630 -21.9300 -21.9300 -21.2229 -21.2229 -20.1723 -20.1723 -19.9848 -19.9848 -19.9099 -19.9099 -5.8557 -5.8557 -3.2742 -3.2742 -2.6797 -2.6797 -2.5892 -2.5892 -2.3128 -2.3128 -2.2239 -2.2239 8.6628 8.6628 10.2678 10.2678 11.8838 11.8838 13.6064 13.6064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.8233 0.2494 ( 3003 PWs) bands (ev): -48.1632 -48.1632 -21.9719 -21.9719 -21.1448 -21.1448 -20.1863 -20.1863 -20.0328 -20.0328 -19.8860 -19.8860 -5.8750 -5.8750 -3.3977 -3.3977 -2.5635 -2.5635 -2.4127 -2.4127 -2.3842 -2.3842 -2.2283 -2.2283 8.5524 8.5524 9.7409 9.7409 12.7870 12.7870 13.5150 13.5150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.8233 0.4411 ( 2990 PWs) bands (ev): -48.1634 -48.1634 -21.9719 -21.9719 -21.1417 -21.1417 -20.1908 -20.1908 -20.0493 -20.0493 -19.8718 -19.8718 -5.8655 -5.8655 -3.4077 -3.4077 -2.5508 -2.5508 -2.4458 -2.4458 -2.2884 -2.2884 -2.2309 -2.2309 8.3000 8.3000 9.8533 9.8533 12.5529 12.5529 13.1208 13.1208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.8233 0.6328 ( 3001 PWs) bands (ev): -48.1637 -48.1637 -21.9252 -21.9252 -21.2266 -21.2266 -20.1751 -20.1751 -20.0228 -20.0228 -19.8803 -19.8803 -5.8300 -5.8300 -3.3033 -3.3033 -2.6363 -2.6363 -2.5069 -2.5069 -2.3193 -2.3193 -2.1642 -2.1642 8.1138 8.1138 10.3849 10.3849 11.8912 11.8912 12.7447 12.7448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.8233 0.8246 ( 2997 PWs) bands (ev): -48.1638 -48.1638 -21.8455 -21.8455 -21.3489 -21.3489 -20.1684 -20.1684 -20.0054 -20.0054 -19.8641 -19.8641 -5.7841 -5.7841 -3.1726 -3.1726 -2.7347 -2.7347 -2.6058 -2.6058 -2.3732 -2.3732 -2.1018 -2.1018 8.1698 8.1698 10.8753 10.8753 11.5649 11.5649 12.0918 12.0918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.8233 1.0163 ( 2986 PWs) bands (ev): -48.1637 -48.1637 -21.7694 -21.7694 -21.4447 -21.4447 -20.1755 -20.1755 -20.0329 -20.0329 -19.8089 -19.8089 -5.7513 -5.7513 -3.1522 -3.1522 -2.7806 -2.7806 -2.6657 -2.6657 -2.4094 -2.4094 -2.0493 -2.0493 8.4703 8.4703 10.7467 10.7467 11.3663 11.3663 11.9887 11.9887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.8233-0.5174 ( 2983 PWs) bands (ev): -48.1634 -48.1634 -21.7539 -21.7539 -21.4593 -21.4593 -20.1864 -20.1864 -20.0506 -20.0506 -19.7778 -19.7778 -5.7482 -5.7482 -3.1670 -3.1670 -2.8781 -2.8781 -2.6282 -2.6282 -2.4045 -2.4045 -2.0368 -2.0368 8.9614 8.9614 10.0738 10.0738 11.6274 11.6274 12.0870 12.0870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.8233-0.3257 ( 2986 PWs) bands (ev): -48.1631 -48.1631 -21.7986 -21.7986 -21.4054 -21.4054 -20.1840 -20.1840 -20.0414 -20.0414 -19.7945 -19.7945 -5.7745 -5.7745 -3.1265 -3.1265 -2.9114 -2.9114 -2.6772 -2.6772 -2.3509 -2.3509 -2.0843 -2.0843 9.2024 9.2024 9.9163 9.9163 11.7322 11.7322 12.3884 12.3884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.8233-0.1340 ( 2990 PWs) bands (ev): -48.1630 -48.1630 -21.8645 -21.8645 -21.3216 -21.3216 -20.1731 -20.1731 -20.0065 -20.0065 -19.8549 -19.8549 -5.8166 -5.8166 -3.1317 -3.1317 -2.8278 -2.8278 -2.7180 -2.7180 -2.2885 -2.2885 -2.1776 -2.1776 8.8579 8.8579 10.6909 10.6909 11.1831 11.1831 13.2354 13.2354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.8233 0.0577 ( 2999 PWs) bands (ev): -48.1630 -48.1630 -21.9300 -21.9300 -21.2229 -21.2229 -20.1723 -20.1723 -19.9848 -19.9848 -19.9099 -19.9099 -5.8557 -5.8557 -3.2742 -3.2742 -2.6797 -2.6797 -2.5892 -2.5892 -2.3128 -2.3128 -2.2239 -2.2239 8.6628 8.6628 10.2678 10.2678 11.8838 11.8838 13.6064 13.6064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.6505 0.1663 ( 3005 PWs) bands (ev): -48.1637 -48.1637 -21.9709 -21.9709 -21.1601 -21.1601 -20.1755 -20.1755 -20.0200 -20.0200 -19.8979 -19.8979 -5.9419 -5.9419 -3.2569 -3.2569 -2.6303 -2.6303 -2.3798 -2.3798 -2.3399 -2.3399 -2.1677 -2.1677 7.6600 7.6600 10.6915 10.6915 12.7800 12.7800 13.5671 13.5671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.6505 0.3580 ( 2993 PWs) bands (ev): -48.1634 -48.1634 -21.9747 -21.9747 -21.1422 -21.1422 -20.1912 -20.1912 -20.0500 -20.0500 -19.8649 -19.8649 -5.9103 -5.9103 -3.3388 -3.3388 -2.6477 -2.6477 -2.4444 -2.4444 -2.2413 -2.2413 -2.1939 -2.1939 8.0661 8.0661 10.0974 10.0974 12.9182 12.9182 13.6451 13.6451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.6505 0.5497 ( 2993 PWs) bands (ev): -48.1632 -48.1632 -21.9380 -21.9380 -21.2028 -21.2028 -20.1855 -20.1855 -20.0360 -20.0360 -19.8599 -19.8599 -5.8514 -5.8514 -3.3024 -3.3024 -2.7525 -2.7525 -2.5243 -2.5243 -2.2734 -2.2734 -2.1736 -2.1736 8.6897 8.6897 9.8138 9.8138 12.4309 12.4309 12.8840 12.8840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.6505 0.7414 ( 2998 PWs) bands (ev): -48.1630 -48.1630 -21.8687 -21.8687 -21.3127 -21.3127 -20.1729 -20.1729 -20.0028 -20.0028 -19.8653 -19.8653 -5.7907 -5.7907 -3.1653 -3.1653 -2.8790 -2.8790 -2.6395 -2.6395 -2.3322 -2.3322 -2.1584 -2.1584 9.1537 9.1537 10.1099 10.1099 11.5338 11.5338 12.3873 12.3873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.6505 0.9331 ( 2992 PWs) bands (ev): -48.1630 -48.1630 -21.8038 -21.8038 -21.4011 -21.4011 -20.1734 -20.1734 -20.0120 -20.0120 -19.8327 -19.8327 -5.7593 -5.7593 -3.0889 -3.0889 -2.9033 -2.9033 -2.7421 -2.7421 -2.3632 -2.3632 -2.1268 -2.1268 9.3704 9.3704 10.3154 10.3154 11.1093 11.1093 12.2147 12.2147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.6505-0.6006 ( 2986 PWs) bands (ev): -48.1631 -48.1631 -21.7986 -21.7986 -21.4054 -21.4054 -20.1840 -20.1840 -20.0414 -20.0414 -19.7945 -19.7945 -5.7745 -5.7745 -3.1265 -3.1265 -2.9114 -2.9114 -2.6772 -2.6772 -2.3509 -2.3509 -2.0843 -2.0843 9.2024 9.2024 9.9163 9.9163 11.7322 11.7322 12.3884 12.3884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.6505-0.4089 ( 2986 PWs) bands (ev): -48.1634 -48.1634 -21.8407 -21.8407 -21.3517 -21.3517 -20.1875 -20.1875 -20.0508 -20.0508 -19.7942 -19.7942 -5.8271 -5.8271 -3.1042 -3.1042 -2.9291 -2.9291 -2.5939 -2.5939 -2.3028 -2.3028 -2.0748 -2.0748 8.4424 8.4424 10.3453 10.3453 12.0951 12.0951 12.8070 12.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.6505-0.2172 ( 2995 PWs) bands (ev): -48.1637 -48.1637 -21.8903 -21.8903 -21.2898 -21.2898 -20.1758 -20.1758 -20.0302 -20.0302 -19.8396 -19.8396 -5.8895 -5.8895 -3.0637 -3.0637 -2.8510 -2.8510 -2.5870 -2.5870 -2.2316 -2.2316 -2.1306 -2.1306 7.8602 7.8602 11.0164 11.0164 12.0585 12.0585 12.8189 12.8189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.6505-0.0254 ( 3007 PWs) bands (ev): -48.1638 -48.1638 -21.9371 -21.9371 -21.2231 -21.2231 -20.1677 -20.1677 -19.9902 -19.9902 -19.9075 -19.9075 -5.9338 -5.9338 -3.1201 -3.1201 -2.7310 -2.7310 -2.5041 -2.5041 -2.2482 -2.2482 -2.1747 -2.1747 7.5872 7.5872 11.3053 11.3053 12.1778 12.1778 12.9573 12.9573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4778 0.0831 ( 3011 PWs) bands (ev): -48.1651 -48.1651 -21.9609 -21.9609 -21.2031 -21.2031 -20.1566 -20.1566 -19.9908 -19.9908 -19.9222 -19.9222 -6.0640 -6.0640 -2.9489 -2.9489 -2.6219 -2.6219 -2.3259 -2.3259 -2.2870 -2.2870 -2.0963 -2.0963 6.5308 6.5308 11.8854 11.8854 12.5845 12.5845 13.3150 13.3150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4778 0.2749 ( 3010 PWs) bands (ev): -48.1646 -48.1646 -21.9645 -21.9645 -21.1861 -21.1861 -20.1663 -20.1663 -20.0253 -20.0253 -19.8873 -19.8873 -6.0216 -6.0216 -3.0700 -3.0700 -2.6532 -2.6532 -2.4153 -2.4153 -2.2149 -2.2149 -2.1137 -2.1137 6.9206 6.9206 11.3817 11.3817 12.7971 12.7971 13.1906 13.1906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4778 0.4666 ( 2993 PWs) bands (ev): -48.1637 -48.1637 -21.9451 -21.9451 -21.2058 -21.2058 -20.1757 -20.1757 -20.0255 -20.0255 -19.8718 -19.8718 -5.9384 -5.9384 -3.1294 -3.1294 -2.7980 -2.7980 -2.4911 -2.4911 -2.2303 -2.2303 -2.1381 -2.1381 7.6785 7.6785 10.9084 10.9084 12.4039 12.4039 13.4139 13.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4778 0.6583 ( 2994 PWs) bands (ev): -48.1630 -48.1630 -21.9051 -21.9051 -21.2629 -21.2629 -20.1727 -20.1727 -19.9980 -19.9980 -19.8808 -19.8808 -5.8504 -5.8504 -3.1113 -3.1113 -2.9227 -2.9227 -2.5962 -2.5962 -2.2880 -2.2880 -2.1746 -2.1746 8.6616 8.6616 10.6594 10.6594 11.3827 11.3827 13.3911 13.3911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4778 0.8500 ( 2990 PWs) bands (ev): -48.1627 -48.1627 -21.8681 -21.8681 -21.3160 -21.3160 -20.1692 -20.1692 -19.9819 -19.9819 -19.8832 -19.8832 -5.8005 -5.8005 -3.1233 -3.1233 -2.8944 -2.8944 -2.7014 -2.7014 -2.3188 -2.3188 -2.1977 -2.1977 9.5159 9.5159 10.4091 10.4091 10.6953 10.6953 13.1440 13.1440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4778-0.6837 ( 2990 PWs) bands (ev): -48.1630 -48.1630 -21.8645 -21.8645 -21.3216 -21.3216 -20.1731 -20.1731 -20.0065 -20.0065 -19.8549 -19.8549 -5.8166 -5.8166 -3.1317 -3.1317 -2.8278 -2.8278 -2.7180 -2.7180 -2.2885 -2.2885 -2.1776 -2.1776 8.8579 8.8579 10.6909 10.6909 11.1831 11.1831 13.2354 13.2354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4778-0.4920 ( 2995 PWs) bands (ev): -48.1637 -48.1637 -21.8903 -21.8903 -21.2898 -21.2898 -20.1758 -20.1758 -20.0302 -20.0302 -19.8396 -19.8396 -5.8895 -5.8895 -3.0637 -3.0637 -2.8510 -2.8510 -2.5870 -2.5870 -2.2316 -2.2316 -2.1306 -2.1306 7.8602 7.8602 11.0164 11.0164 12.0585 12.0585 12.8189 12.8189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4778-0.3003 ( 3013 PWs) bands (ev): -48.1646 -48.1646 -21.9199 -21.9199 -21.2569 -21.2569 -20.1671 -20.1671 -20.0297 -20.0297 -19.8574 -19.8574 -5.9809 -5.9809 -2.9532 -2.9532 -2.7893 -2.7893 -2.5023 -2.5023 -2.1717 -2.1717 -2.1179 -2.1179 7.0505 7.0505 11.4783 11.4783 12.3935 12.3935 12.7586 12.7586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.4778-0.1086 ( 3014 PWs) bands (ev): -48.1652 -48.1652 -21.9438 -21.9438 -21.2306 -21.2306 -20.1572 -20.1572 -19.9989 -19.9989 -19.9036 -19.9036 -6.0484 -6.0484 -2.8786 -2.8786 -2.6981 -2.6981 -2.4280 -2.4280 -2.1889 -2.1889 -2.1131 -2.1131 6.5782 6.5782 11.9294 11.9294 12.4161 12.4161 13.0017 13.0017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3050 0.0000 ( 3001 PWs) bands (ev): -48.1667 -48.1667 -21.9455 -21.9455 -21.2503 -21.2503 -20.1484 -20.1484 -19.9937 -19.9937 -19.9064 -19.9064 -6.1824 -6.1824 -2.5933 -2.5933 -2.5261 -2.5261 -2.2657 -2.2657 -2.2473 -2.2473 -2.0739 -2.0739 5.5934 5.5934 11.9772 11.9772 12.4349 12.4349 13.1813 13.1813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3050 0.1917 ( 3006 PWs) bands (ev): -48.1663 -48.1663 -21.9457 -21.9457 -21.2436 -21.2436 -20.1497 -20.1497 -19.9984 -19.9984 -19.9040 -19.9040 -6.1451 -6.1451 -2.6846 -2.6846 -2.5640 -2.5640 -2.3727 -2.3727 -2.1752 -2.1752 -2.0829 -2.0829 5.8578 5.8578 12.0574 12.0574 12.3758 12.3759 13.1129 13.1129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3050 0.3834 ( 3014 PWs) bands (ev): -48.1652 -48.1652 -21.9438 -21.9438 -21.2306 -21.2306 -20.1572 -20.1572 -19.9989 -19.9989 -19.9036 -19.9036 -6.0484 -6.0484 -2.8786 -2.8786 -2.6981 -2.6981 -2.4280 -2.4280 -2.1889 -2.1889 -2.1131 -2.1131 6.5782 6.5782 11.9294 11.9294 12.4161 12.4161 13.0017 13.0017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3050 0.5751 ( 3007 PWs) bands (ev): -48.1638 -48.1638 -21.9371 -21.9371 -21.2231 -21.2231 -20.1677 -20.1677 -19.9902 -19.9902 -19.9075 -19.9075 -5.9338 -5.9338 -3.1201 -3.1201 -2.7310 -2.7310 -2.5041 -2.5041 -2.2482 -2.2482 -2.1747 -2.1747 7.5872 7.5872 11.3053 11.3053 12.1778 12.1778 12.9573 12.9573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3050 0.7669 ( 2999 PWs) bands (ev): -48.1630 -48.1630 -21.9300 -21.9300 -21.2229 -21.2229 -20.1723 -20.1723 -19.9848 -19.9848 -19.9099 -19.9099 -5.8557 -5.8557 -3.2742 -3.2742 -2.6797 -2.6797 -2.5892 -2.5892 -2.3128 -2.3128 -2.2239 -2.2239 8.6628 8.6628 10.2678 10.2678 11.8838 11.8838 13.6064 13.6064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3050-0.7669 ( 2999 PWs) bands (ev): -48.1630 -48.1630 -21.9300 -21.9300 -21.2229 -21.2229 -20.1723 -20.1723 -19.9848 -19.9848 -19.9099 -19.9099 -5.8557 -5.8557 -3.2742 -3.2742 -2.6797 -2.6797 -2.5892 -2.5892 -2.3128 -2.3128 -2.2239 -2.2239 8.6628 8.6628 10.2678 10.2678 11.8838 11.8838 13.6064 13.6064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3050-0.5751 ( 3007 PWs) bands (ev): -48.1638 -48.1638 -21.9371 -21.9371 -21.2231 -21.2231 -20.1677 -20.1677 -19.9902 -19.9902 -19.9075 -19.9075 -5.9338 -5.9338 -3.1201 -3.1201 -2.7310 -2.7310 -2.5041 -2.5041 -2.2482 -2.2482 -2.1747 -2.1747 7.5872 7.5872 11.3053 11.3053 12.1778 12.1778 12.9573 12.9573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3050-0.3834 ( 3014 PWs) bands (ev): -48.1652 -48.1652 -21.9438 -21.9438 -21.2306 -21.2306 -20.1572 -20.1572 -19.9989 -19.9989 -19.9036 -19.9036 -6.0484 -6.0484 -2.8786 -2.8786 -2.6981 -2.6981 -2.4280 -2.4280 -2.1889 -2.1889 -2.1131 -2.1131 6.5782 6.5782 11.9294 11.9294 12.4161 12.4161 13.0017 13.0017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3050-0.1917 ( 3006 PWs) bands (ev): -48.1663 -48.1663 -21.9457 -21.9457 -21.2436 -21.2436 -20.1497 -20.1497 -19.9984 -19.9984 -19.9040 -19.9040 -6.1451 -6.1451 -2.6846 -2.6846 -2.5640 -2.5640 -2.3727 -2.3727 -2.1752 -2.1752 -2.0829 -2.0829 5.8578 5.8578 12.0574 12.0574 12.3758 12.3758 13.1129 13.1129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2646-0.1663 ( 3019 PWs) bands (ev): -48.1663 -48.1663 -21.9538 -21.9538 -21.2280 -21.2280 -20.1491 -20.1491 -19.9923 -19.9923 -19.9197 -19.9197 -6.1306 -6.1306 -2.8217 -2.8217 -2.4119 -2.4119 -2.2818 -2.2818 -2.2674 -2.2674 -2.1153 -2.1153 5.8888 5.8888 11.7845 11.7845 12.3021 12.3021 13.4324 13.4324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2646 0.0254 ( 3016 PWs) bands (ev): -48.1668 -48.1668 -21.9347 -21.9347 -21.2612 -21.2612 -20.1488 -20.1488 -19.9931 -19.9931 -19.9099 -19.9099 -6.1318 -6.1318 -2.7128 -2.7128 -2.4140 -2.4140 -2.3593 -2.3593 -2.1670 -2.1670 -2.1321 -2.1321 5.7194 5.7194 11.3630 11.3630 12.3329 12.3329 13.8853 13.8853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2646 0.2172 ( 3010 PWs) bands (ev): -48.1663 -48.1663 -21.9146 -21.9146 -21.2840 -21.2840 -20.1507 -20.1507 -20.0025 -20.0025 -19.8943 -19.8943 -6.0662 -6.0662 -2.7622 -2.7622 -2.5034 -2.5034 -2.4601 -2.4601 -2.1968 -2.1968 -2.0793 -2.0793 6.0621 6.0621 11.2266 11.2266 12.2608 12.2608 13.7742 13.7742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2646 0.4089 ( 3000 PWs) bands (ev): -48.1651 -48.1651 -21.9015 -21.9015 -21.2885 -21.2885 -20.1580 -20.1580 -20.0052 -20.0052 -19.8851 -19.8851 -5.9614 -5.9614 -2.9792 -2.9792 -2.5881 -2.5881 -2.5124 -2.5124 -2.2603 -2.2603 -2.0956 -2.0956 6.8225 6.8225 11.3229 11.3229 12.0802 12.0802 13.0659 13.0659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2646 0.6006 ( 3001 PWs) bands (ev): -48.1638 -48.1638 -21.8986 -21.8986 -21.2779 -21.2779 -20.1680 -20.1680 -19.9990 -19.9990 -19.8852 -19.8852 -5.8652 -5.8652 -3.1804 -3.1804 -2.6486 -2.6486 -2.5567 -2.5567 -2.3409 -2.3409 -2.1489 -2.1489 7.8331 7.8331 11.0474 11.0474 12.2143 12.2143 12.2523 12.2523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2646-0.9331 ( 3000 PWs) bands (ev): -48.1630 -48.1630 -21.9081 -21.9081 -21.2556 -21.2556 -20.1725 -20.1725 -19.9932 -19.9932 -19.8917 -19.8917 -5.8264 -5.8264 -3.2641 -3.2641 -2.7471 -2.7471 -2.5201 -2.5201 -2.4110 -2.4110 -2.1793 -2.1793 8.8677 8.8677 10.1437 10.1437 11.8041 11.8041 12.9614 12.9614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2646-0.7414 ( 2992 PWs) bands (ev): -48.1630 -48.1630 -21.9290 -21.9290 -21.2257 -21.2257 -20.1724 -20.1724 -19.9878 -19.9878 -19.9044 -19.9044 -5.8654 -5.8654 -3.2031 -3.2031 -2.8380 -2.8380 -2.4422 -2.4422 -2.4249 -2.4249 -2.1596 -2.1596 8.5908 8.5908 10.4646 10.4646 11.6820 11.6820 13.8014 13.8014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2646-0.5497 ( 3005 PWs) bands (ev): -48.1638 -48.1638 -21.9509 -21.9509 -21.2027 -21.2027 -20.1675 -20.1675 -19.9849 -19.9849 -19.9183 -19.9183 -5.9602 -5.9602 -3.0626 -3.0626 -2.8203 -2.8203 -2.3873 -2.3873 -2.3538 -2.3538 -2.1160 -2.1160 7.4988 7.4988 11.4844 11.4844 12.0449 12.0449 13.6301 13.6478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.2646-0.3580 ( 3011 PWs) bands (ev): -48.1651 -48.1651 -21.9609 -21.9609 -21.2031 -21.2031 -20.1566 -20.1566 -19.9908 -19.9908 -19.9222 -19.9222 -6.0640 -6.0640 -2.9489 -2.9489 -2.6219 -2.6219 -2.3259 -2.3259 -2.2870 -2.2870 -2.0963 -2.0963 6.5308 6.5308 11.8854 11.8854 12.5845 12.5845 13.3150 13.3150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0918-0.2494 ( 3016 PWs) bands (ev): -48.1668 -48.1668 -21.9347 -21.9347 -21.2612 -21.2612 -20.1488 -20.1488 -19.9931 -19.9931 -19.9099 -19.9099 -6.1318 -6.1318 -2.7128 -2.7128 -2.4140 -2.4140 -2.3593 -2.3593 -2.1670 -2.1670 -2.1321 -2.1321 5.7194 5.7194 11.3630 11.3630 12.3329 12.3329 13.8853 13.8853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0918-0.0577 ( 3025 PWs) bands (ev): -48.1678 -48.1678 -21.9213 -21.9213 -21.2858 -21.2858 -20.1525 -20.1525 -20.0072 -20.0072 -19.8920 -19.8920 -6.1519 -6.1519 -2.5916 -2.5916 -2.3436 -2.3436 -2.2672 -2.2672 -2.1571 -2.1571 -2.1185 -2.1185 5.2950 5.2950 10.6989 10.6989 12.3048 12.3048 14.4419 14.4419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0918 0.1340 ( 3013 PWs) bands (ev): -48.1678 -48.1678 -21.9094 -21.9094 -21.2976 -21.2976 -20.1531 -20.1531 -20.0076 -20.0076 -19.8940 -19.8940 -6.0989 -6.0989 -2.6107 -2.6107 -2.4262 -2.4262 -2.2963 -2.2963 -2.1871 -2.1871 -2.0414 -2.0414 5.4281 5.4281 10.3976 10.3976 12.2478 12.2478 14.8705 14.8705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0918 0.3257 ( 3009 PWs) bands (ev): -48.1667 -48.1667 -21.9055 -21.9055 -21.2906 -21.2906 -20.1496 -20.1496 -19.9913 -19.9913 -19.9187 -19.9187 -5.9948 -5.9948 -2.8582 -2.8582 -2.4664 -2.4664 -2.3363 -2.3363 -2.2703 -2.2703 -2.0587 -2.0587 6.0675 6.0675 10.4816 10.4816 12.0928 12.0928 14.7132 14.7132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0918 0.5174 ( 3010 PWs) bands (ev): -48.1651 -48.1651 -21.9121 -21.9121 -21.2631 -21.2631 -20.1571 -20.1571 -19.9926 -19.9926 -19.9184 -19.9184 -5.8874 -5.8874 -3.1320 -3.1320 -2.5328 -2.5328 -2.4230 -2.4230 -2.3271 -2.3271 -2.1157 -2.1157 7.0287 7.0287 10.8395 10.8395 11.6700 11.6700 13.4421 13.4421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0918-1.0163 ( 3001 PWs) bands (ev): -48.1637 -48.1637 -21.9252 -21.9252 -21.2266 -21.2266 -20.1751 -20.1751 -20.0228 -20.0228 -19.8803 -19.8803 -5.8300 -5.8300 -3.3033 -3.3033 -2.6363 -2.6363 -2.5069 -2.5069 -2.3193 -2.3193 -2.1642 -2.1642 8.1138 8.1138 10.3849 10.3849 11.8912 11.8912 12.7447 12.7448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0918-0.8246 ( 2993 PWs) bands (ev): -48.1632 -48.1632 -21.9380 -21.9380 -21.2028 -21.2028 -20.1855 -20.1855 -20.0360 -20.0360 -19.8599 -19.8599 -5.8514 -5.8514 -3.3024 -3.3024 -2.7525 -2.7525 -2.5243 -2.5243 -2.2734 -2.2734 -2.1736 -2.1736 8.6897 8.6897 9.8138 9.8138 12.4309 12.4309 12.8840 12.8840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0918-0.6328 ( 2993 PWs) bands (ev): -48.1637 -48.1637 -21.9451 -21.9451 -21.2058 -21.2058 -20.1757 -20.1757 -20.0255 -20.0255 -19.8718 -19.8718 -5.9384 -5.9384 -3.1294 -3.1294 -2.7980 -2.7980 -2.4911 -2.4911 -2.2303 -2.2303 -2.1381 -2.1381 7.6785 7.6785 10.9084 10.9084 12.4039 12.4039 13.4139 13.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0918-0.4411 ( 3014 PWs) bands (ev): -48.1652 -48.1652 -21.9438 -21.9438 -21.2306 -21.2306 -20.1572 -20.1572 -19.9989 -19.9989 -19.9036 -19.9036 -6.0484 -6.0484 -2.8786 -2.8786 -2.6981 -2.6981 -2.4280 -2.4280 -2.1889 -2.1889 -2.1131 -2.1131 6.5782 6.5782 11.9294 11.9294 12.4161 12.4161 13.0017 13.0017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0809-0.3326 ( 3010 PWs) bands (ev): -48.1663 -48.1663 -21.9146 -21.9146 -21.2840 -21.2840 -20.1507 -20.1507 -20.0025 -20.0025 -19.8943 -19.8943 -6.0662 -6.0662 -2.7622 -2.7622 -2.5034 -2.5034 -2.4601 -2.4601 -2.1968 -2.1968 -2.0793 -2.0793 6.0621 6.0621 11.2266 11.2266 12.2608 12.2608 13.7742 13.7742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0809-0.1408 ( 3013 PWs) bands (ev): -48.1678 -48.1678 -21.9094 -21.9094 -21.2976 -21.2976 -20.1531 -20.1531 -20.0076 -20.0076 -19.8940 -19.8940 -6.0989 -6.0989 -2.6107 -2.6107 -2.4262 -2.4262 -2.2963 -2.2963 -2.1871 -2.1871 -2.0414 -2.0414 5.4281 5.4281 10.3976 10.3976 12.2478 12.2478 14.8705 14.8705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0809 0.0509 ( 3029 PWs) bands (ev): -48.1684 -48.1684 -21.9047 -21.9047 -21.2997 -21.2997 -20.1604 -20.1604 -20.0167 -20.0167 -19.8897 -19.8897 -6.0628 -6.0628 -2.5755 -2.5755 -2.4284 -2.4284 -2.3931 -2.3931 -2.0496 -2.0496 -2.0084 -2.0084 5.3126 5.3126 9.8906 9.8906 12.1853 12.1853 15.4397 15.4397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0809 0.2426 ( 3023 PWs) bands (ev): -48.1678 -48.1678 -21.9001 -21.9001 -21.2967 -21.2967 -20.1543 -20.1543 -20.0049 -20.0049 -19.9134 -19.9134 -5.9725 -5.9725 -2.7800 -2.7800 -2.4530 -2.4530 -2.4153 -2.4153 -2.0726 -2.0726 -2.0290 -2.0290 5.7455 5.7455 9.8035 9.8035 12.0845 12.0845 15.5146 15.5146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0809 0.4343 ( 3009 PWs) bands (ev): -48.1663 -48.1663 -21.9000 -21.9000 -21.2837 -21.2837 -20.1501 -20.1501 -19.9858 -19.9858 -19.9379 -19.9379 -5.8702 -5.8702 -3.0382 -3.0382 -2.5277 -2.5277 -2.4608 -2.4608 -2.1748 -2.1748 -2.0737 -2.0737 6.5792 6.5792 10.1253 10.1253 11.7945 11.7945 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0809-1.0994 ( 3011 PWs) bands (ev): -48.1646 -48.1646 -21.9071 -21.9071 -21.2573 -21.2573 -20.1658 -20.1658 -20.0246 -20.0246 -19.8863 -19.8863 -5.8065 -5.8065 -3.2365 -3.2365 -2.6595 -2.6595 -2.5053 -2.5053 -2.2470 -2.2470 -2.1152 -2.1152 7.6110 7.6110 10.6230 10.6230 11.2234 11.2234 13.1731 13.1731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0809-0.9077 ( 2995 PWs) bands (ev): -48.1634 -48.1634 -21.9167 -21.9167 -21.2330 -21.2330 -20.1888 -20.1888 -20.0497 -20.0497 -19.8393 -19.8393 -5.8121 -5.8121 -3.2951 -3.2951 -2.7962 -2.7962 -2.5318 -2.5318 -2.2420 -2.2420 -2.1418 -2.1418 8.6187 8.6187 9.8374 9.8374 11.9503 11.9503 12.6807 12.6807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0809-0.7160 ( 2993 PWs) bands (ev): -48.1634 -48.1634 -21.9217 -21.9217 -21.2327 -21.2327 -20.1892 -20.1892 -20.0505 -20.0505 -19.8293 -19.8293 -5.8814 -5.8814 -3.1849 -3.1849 -2.8617 -2.8617 -2.5303 -2.5303 -2.1995 -2.1995 -2.1424 -2.1424 8.1931 8.1931 10.2638 10.2638 12.4654 12.4654 13.1740 13.1740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.0809-0.5243 ( 3013 PWs) bands (ev): -48.1646 -48.1646 -21.9199 -21.9199 -21.2569 -21.2569 -20.1671 -20.1671 -20.0297 -20.0297 -19.8574 -19.8574 -5.9809 -5.9809 -2.9532 -2.9532 -2.7893 -2.7893 -2.5023 -2.5023 -2.1717 -2.1717 -2.1179 -2.1179 7.0505 7.0505 11.4783 11.4783 12.3935 12.3935 12.7586 12.7586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2537-0.4157 ( 3000 PWs) bands (ev): -48.1651 -48.1651 -21.9015 -21.9015 -21.2885 -21.2885 -20.1580 -20.1580 -20.0052 -20.0052 -19.8851 -19.8851 -5.9614 -5.9614 -2.9792 -2.9792 -2.5881 -2.5881 -2.5124 -2.5124 -2.2603 -2.2603 -2.0956 -2.0956 6.8225 6.8225 11.3229 11.3229 12.0802 12.0802 13.0659 13.0659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2537-0.2240 ( 3009 PWs) bands (ev): -48.1667 -48.1667 -21.9055 -21.9055 -21.2906 -21.2906 -20.1496 -20.1496 -19.9913 -19.9913 -19.9187 -19.9187 -5.9948 -5.9948 -2.8582 -2.8582 -2.4664 -2.4664 -2.3363 -2.3363 -2.2703 -2.2703 -2.0587 -2.0587 6.0675 6.0675 10.4816 10.4816 12.0928 12.0928 14.7132 14.7132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2537-0.0323 ( 3023 PWs) bands (ev): -48.1678 -48.1678 -21.9001 -21.9001 -21.2967 -21.2967 -20.1543 -20.1543 -20.0049 -20.0049 -19.9134 -19.9134 -5.9725 -5.9725 -2.7800 -2.7800 -2.4530 -2.4530 -2.4153 -2.4153 -2.0726 -2.0726 -2.0290 -2.0290 5.7455 5.7455 9.8035 9.8035 12.0845 12.0845 15.5146 15.5146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2537 0.1595 ( 3020 PWs) bands (ev): -48.1678 -48.1678 -21.8857 -21.8857 -21.3111 -21.3111 -20.1551 -20.1551 -20.0055 -20.0055 -19.9155 -19.9155 -5.9032 -5.9032 -2.8487 -2.8487 -2.4967 -2.4967 -2.4451 -2.4451 -2.0901 -2.0901 -1.9710 -1.9710 5.9299 5.9299 9.5206 9.5206 12.0161 12.0161 15.9555 15.9555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2537 0.3512 ( 2998 PWs) bands (ev): -48.1667 -48.1667 -21.8683 -21.8683 -21.3282 -21.3282 -20.1504 -20.1504 -19.9886 -19.9886 -19.9292 -19.9292 -5.8201 -5.8201 -3.0040 -3.0040 -2.5657 -2.5657 -2.5019 -2.5019 -2.1680 -2.1680 -1.9973 -1.9973 6.5503 6.5503 9.6834 9.6834 11.8442 11.8442 14.6216 14.6216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2537-1.1826 ( 3014 PWs) bands (ev): -48.1651 -48.1651 -21.8584 -21.8584 -21.3326 -21.3326 -20.1580 -20.1580 -20.0006 -20.0006 -19.8995 -19.8995 -5.7648 -5.7648 -3.1369 -3.1369 -2.6999 -2.6999 -2.5678 -2.5678 -2.2370 -2.2370 -2.0589 -2.0589 7.4404 7.4404 10.2598 10.2598 11.4156 11.4156 13.2322 13.2322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2537-0.9908 ( 2994 PWs) bands (ev): -48.1637 -48.1637 -21.8621 -21.8621 -21.3191 -21.3191 -20.1751 -20.1751 -20.0279 -20.0279 -19.8483 -19.8483 -5.7630 -5.7630 -3.1887 -3.1887 -2.8513 -2.8513 -2.6174 -2.6174 -2.2556 -2.2556 -2.1151 -2.1151 8.4515 8.4515 10.3970 10.3970 11.3183 11.3183 12.3902 12.3902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2537-0.7991 ( 2992 PWs) bands (ev): -48.1632 -48.1632 -21.8752 -21.8752 -21.3002 -21.3002 -20.1847 -20.1847 -20.0394 -20.0394 -19.8237 -19.8237 -5.8123 -5.8123 -3.1384 -3.1384 -2.9454 -2.9454 -2.6253 -2.6253 -2.2391 -2.2391 -2.1422 -2.1422 8.9292 8.9292 9.9065 9.9065 12.0184 12.0184 12.4797 12.4797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2537-0.6074 ( 2995 PWs) bands (ev): -48.1637 -48.1637 -21.8903 -21.8903 -21.2898 -21.2898 -20.1758 -20.1758 -20.0302 -20.0302 -19.8396 -19.8396 -5.8895 -5.8895 -3.0637 -3.0637 -2.8510 -2.8510 -2.5870 -2.5870 -2.2316 -2.2316 -2.1306 -2.1306 7.8602 7.8602 11.0164 11.0164 12.0585 12.0585 12.8189 12.8189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4264-0.4988 ( 3001 PWs) bands (ev): -48.1638 -48.1638 -21.8986 -21.8986 -21.2779 -21.2779 -20.1680 -20.1680 -19.9990 -19.9990 -19.8852 -19.8852 -5.8652 -5.8652 -3.1804 -3.1804 -2.6486 -2.6486 -2.5567 -2.5567 -2.3409 -2.3409 -2.1489 -2.1489 7.8331 7.8331 11.0474 11.0474 12.2143 12.2143 12.2523 12.2523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4264-0.3071 ( 3010 PWs) bands (ev): -48.1651 -48.1651 -21.9121 -21.9121 -21.2631 -21.2631 -20.1571 -20.1571 -19.9926 -19.9926 -19.9184 -19.9184 -5.8874 -5.8874 -3.1320 -3.1320 -2.5328 -2.5328 -2.4230 -2.4230 -2.3271 -2.3271 -2.1157 -2.1157 7.0287 7.0287 10.8395 10.8395 11.6700 11.6700 13.4421 13.4421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4264-0.1154 ( 3009 PWs) bands (ev): -48.1663 -48.1663 -21.9000 -21.9000 -21.2837 -21.2837 -20.1501 -20.1501 -19.9858 -19.9858 -19.9379 -19.9379 -5.8702 -5.8702 -3.0382 -3.0382 -2.5277 -2.5277 -2.4608 -2.4608 -2.1748 -2.1748 -2.0737 -2.0737 6.5792 6.5792 10.1253 10.1253 11.7945 11.7945 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4264 0.0763 ( 2998 PWs) bands (ev): -48.1667 -48.1667 -21.8683 -21.8683 -21.3282 -21.3282 -20.1504 -20.1504 -19.9886 -19.9886 -19.9292 -19.9292 -5.8201 -5.8201 -3.0040 -3.0040 -2.5657 -2.5657 -2.5019 -2.5019 -2.1680 -2.1680 -1.9973 -1.9973 6.5503 6.5503 9.6834 9.6834 11.8442 11.8442 14.6216 14.6216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4264 0.2680 ( 3005 PWs) bands (ev): -48.1663 -48.1663 -21.8308 -21.8308 -21.3755 -21.3755 -20.1521 -20.1521 -20.0030 -20.0030 -19.9005 -19.9005 -5.7626 -5.7626 -3.0588 -3.0588 -2.6149 -2.6149 -2.5550 -2.5550 -2.2312 -2.2312 -1.9709 -1.9709 6.9190 6.9190 9.6675 9.6675 11.7393 11.7393 14.0420 14.0420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4264-1.2657 ( 3000 PWs) bands (ev): -48.1651 -48.1651 -21.8041 -21.8041 -21.4051 -21.4051 -20.1590 -20.1590 -20.0088 -20.0088 -19.8730 -19.8730 -5.7273 -5.7273 -3.1071 -3.1071 -2.7285 -2.7285 -2.6309 -2.6309 -2.2765 -2.2765 -2.0139 -2.0139 7.5862 7.5862 10.1060 10.1060 11.4578 11.4578 13.0182 13.0182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4264-1.0740 ( 3003 PWs) bands (ev): -48.1638 -48.1638 -21.8015 -21.8015 -21.4043 -21.4043 -20.1687 -20.1687 -20.0086 -20.0086 -19.8518 -19.8518 -5.7292 -5.7292 -3.0907 -3.0907 -2.8334 -2.8334 -2.7659 -2.7659 -2.2753 -2.2753 -2.0979 -2.0979 8.4480 8.4480 10.8438 10.8438 11.0623 11.0623 11.9605 11.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4264-0.8823 ( 2987 PWs) bands (ev): -48.1629 -48.1629 -21.8256 -21.8256 -21.3719 -21.3719 -20.1732 -20.1732 -20.0092 -20.0092 -19.8432 -19.8432 -5.7640 -5.7640 -3.0085 -3.0085 -2.9782 -2.9782 -2.7966 -2.7966 -2.2567 -2.2567 -2.1750 -2.1750 9.3877 9.3877 10.1630 10.1630 11.2585 11.2585 12.0941 12.0941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4264-0.6905 ( 2990 PWs) bands (ev): -48.1630 -48.1630 -21.8645 -21.8645 -21.3216 -21.3216 -20.1731 -20.1731 -20.0065 -20.0065 -19.8549 -19.8549 -5.8166 -5.8166 -3.1317 -3.1317 -2.8278 -2.8278 -2.7180 -2.7180 -2.2885 -2.2885 -2.1776 -2.1776 8.8579 8.8579 10.6909 10.6909 11.1831 11.1831 13.2354 13.2354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.9556 0.1663 ( 3000 PWs) bands (ev): -48.1630 -48.1630 -21.9081 -21.9081 -21.2556 -21.2556 -20.1725 -20.1725 -19.9932 -19.9932 -19.8917 -19.8917 -5.8264 -5.8264 -3.2641 -3.2641 -2.7471 -2.7471 -2.5201 -2.5201 -2.4110 -2.4110 -2.1793 -2.1793 8.8677 8.8677 10.1437 10.1437 11.8041 11.8041 12.9614 12.9614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.9556 0.3580 ( 3001 PWs) bands (ev): -48.1637 -48.1637 -21.9252 -21.9252 -21.2266 -21.2266 -20.1751 -20.1751 -20.0228 -20.0228 -19.8803 -19.8803 -5.8300 -5.8300 -3.3033 -3.3033 -2.6363 -2.6363 -2.5069 -2.5069 -2.3193 -2.3193 -2.1642 -2.1642 8.1138 8.1138 10.3849 10.3849 11.8912 11.8912 12.7447 12.7448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.9556 0.5497 ( 3011 PWs) bands (ev): -48.1646 -48.1646 -21.9071 -21.9071 -21.2573 -21.2573 -20.1658 -20.1658 -20.0246 -20.0246 -19.8863 -19.8863 -5.8065 -5.8065 -3.2365 -3.2365 -2.6595 -2.6595 -2.5053 -2.5053 -2.2470 -2.2470 -2.1152 -2.1152 7.6110 7.6110 10.6230 10.6230 11.2234 11.2234 13.1731 13.1731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.9556 0.7414 ( 3014 PWs) bands (ev): -48.1651 -48.1651 -21.8584 -21.8584 -21.3326 -21.3326 -20.1580 -20.1580 -20.0006 -20.0006 -19.8995 -19.8995 -5.7648 -5.7648 -3.1369 -3.1369 -2.6999 -2.6999 -2.5678 -2.5678 -2.2370 -2.2370 -2.0589 -2.0589 7.4404 7.4404 10.2598 10.2598 11.4156 11.4156 13.2322 13.2322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.9556 0.9331 ( 3000 PWs) bands (ev): -48.1651 -48.1651 -21.8041 -21.8041 -21.4051 -21.4051 -20.1590 -20.1590 -20.0088 -20.0088 -19.8730 -19.8730 -5.7273 -5.7273 -3.1071 -3.1071 -2.7285 -2.7285 -2.6309 -2.6309 -2.2765 -2.2765 -2.0139 -2.0139 7.5862 7.5862 10.1060 10.1060 11.4578 11.4578 13.0182 13.0182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.9556-0.6006 ( 2990 PWs) bands (ev): -48.1646 -48.1646 -21.7803 -21.7803 -21.4310 -21.4310 -20.1672 -20.1672 -20.0316 -20.0316 -19.8335 -19.8335 -5.7147 -5.7147 -3.1096 -3.1096 -2.8669 -2.8669 -2.6012 -2.6012 -2.3135 -2.3135 -2.0105 -2.0105 7.9939 7.9939 10.3796 10.3796 11.1002 11.1002 12.6476 12.6476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.9556-0.4089 ( 2983 PWs) bands (ev): -48.1637 -48.1637 -21.7937 -21.7937 -21.4115 -21.4115 -20.1752 -20.1752 -20.0313 -20.0313 -19.8211 -19.8211 -5.7307 -5.7307 -3.0696 -3.0696 -2.9680 -2.9680 -2.6740 -2.6740 -2.2981 -2.2981 -2.0698 -2.0698 8.6181 8.6181 10.5608 10.5608 11.0696 11.0696 12.1139 12.1139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.9556-0.2172 ( 2987 PWs) bands (ev): -48.1629 -48.1629 -21.8256 -21.8256 -21.3719 -21.3719 -20.1732 -20.1732 -20.0092 -20.0092 -19.8432 -19.8432 -5.7640 -5.7640 -3.0085 -3.0085 -2.9782 -2.9782 -2.7966 -2.7966 -2.2567 -2.2567 -2.1750 -2.1750 9.3877 9.3877 10.1630 10.1630 11.2585 11.2585 12.0941 12.0941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.9556-0.0254 ( 2990 PWs) bands (ev): -48.1627 -48.1627 -21.8681 -21.8681 -21.3160 -21.3160 -20.1692 -20.1692 -19.9819 -19.9819 -19.8832 -19.8832 -5.8005 -5.8005 -3.1233 -3.1233 -2.8944 -2.8944 -2.7014 -2.7014 -2.3188 -2.3188 -2.1977 -2.1977 9.5159 9.5159 10.4091 10.4091 10.6953 10.6953 13.1440 13.1440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.7828 0.0831 ( 2992 PWs) bands (ev): -48.1630 -48.1630 -21.9290 -21.9290 -21.2257 -21.2257 -20.1724 -20.1724 -19.9878 -19.9878 -19.9044 -19.9044 -5.8654 -5.8654 -3.2031 -3.2031 -2.8380 -2.8380 -2.4422 -2.4422 -2.4249 -2.4249 -2.1596 -2.1596 8.5908 8.5908 10.4646 10.4646 11.6820 11.6820 13.8014 13.8014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.7828 0.2749 ( 2993 PWs) bands (ev): -48.1632 -48.1632 -21.9380 -21.9380 -21.2028 -21.2028 -20.1855 -20.1855 -20.0360 -20.0360 -19.8599 -19.8599 -5.8514 -5.8514 -3.3024 -3.3024 -2.7525 -2.7525 -2.5243 -2.5243 -2.2734 -2.2734 -2.1736 -2.1736 8.6897 8.6897 9.8138 9.8138 12.4309 12.4309 12.8840 12.8840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.7828 0.4666 ( 2995 PWs) bands (ev): -48.1634 -48.1634 -21.9167 -21.9167 -21.2330 -21.2330 -20.1888 -20.1888 -20.0497 -20.0497 -19.8393 -19.8393 -5.8121 -5.8121 -3.2951 -3.2951 -2.7962 -2.7962 -2.5318 -2.5318 -2.2420 -2.2420 -2.1418 -2.1418 8.6187 8.6187 9.8374 9.8374 11.9503 11.9503 12.6807 12.6807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.7828 0.6583 ( 2994 PWs) bands (ev): -48.1637 -48.1637 -21.8621 -21.8621 -21.3191 -21.3191 -20.1751 -20.1751 -20.0279 -20.0279 -19.8483 -19.8483 -5.7630 -5.7630 -3.1887 -3.1887 -2.8513 -2.8513 -2.6174 -2.6174 -2.2556 -2.2556 -2.1151 -2.1151 8.4515 8.4515 10.3970 10.3970 11.3183 11.3183 12.3902 12.3902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.7828 0.8500 ( 3003 PWs) bands (ev): -48.1638 -48.1638 -21.8015 -21.8015 -21.4043 -21.4043 -20.1687 -20.1687 -20.0086 -20.0086 -19.8518 -19.8518 -5.7292 -5.7292 -3.0907 -3.0907 -2.8334 -2.8334 -2.7659 -2.7659 -2.2753 -2.2753 -2.0979 -2.0979 8.4480 8.4480 10.8438 10.8438 11.0623 11.0623 11.9605 11.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.7828-0.6837 ( 2983 PWs) bands (ev): -48.1637 -48.1637 -21.7937 -21.7937 -21.4115 -21.4115 -20.1752 -20.1752 -20.0313 -20.0313 -19.8211 -19.8211 -5.7307 -5.7307 -3.0696 -3.0696 -2.9680 -2.9680 -2.6740 -2.6740 -2.2981 -2.2981 -2.0698 -2.0698 8.6181 8.6181 10.5608 10.5608 11.0696 11.0696 12.1139 12.1139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.7828-0.4920 ( 2994 PWs) bands (ev): -48.1634 -48.1634 -21.8349 -21.8349 -21.3537 -21.3537 -20.1872 -20.1872 -20.0503 -20.0503 -19.8024 -19.8024 -5.7652 -5.7652 -3.1053 -3.1053 -3.0200 -3.0200 -2.5948 -2.5948 -2.2888 -2.2888 -2.0737 -2.0737 8.9160 8.9160 9.9046 9.9046 11.5938 11.5938 12.2976 12.2976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.7828-0.3003 ( 2992 PWs) bands (ev): -48.1632 -48.1632 -21.8752 -21.8752 -21.3002 -21.3002 -20.1847 -20.1847 -20.0394 -20.0394 -19.8237 -19.8237 -5.8123 -5.8123 -3.1384 -3.1384 -2.9454 -2.9454 -2.6253 -2.6253 -2.2391 -2.2391 -2.1422 -2.1422 8.9292 8.9292 9.9065 9.9065 12.0184 12.0184 12.4797 12.4797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.7828-0.1086 ( 2994 PWs) bands (ev): -48.1630 -48.1630 -21.9051 -21.9051 -21.2629 -21.2629 -20.1727 -20.1727 -19.9980 -19.9980 -19.8808 -19.8808 -5.8504 -5.8504 -3.1113 -3.1113 -2.9227 -2.9227 -2.5962 -2.5962 -2.2880 -2.2880 -2.1746 -2.1746 8.6616 8.6616 10.6594 10.6594 11.3827 11.3827 13.3911 13.3911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6101 0.0000 ( 3005 PWs) bands (ev): -48.1638 -48.1638 -21.9509 -21.9509 -21.2027 -21.2027 -20.1675 -20.1675 -19.9849 -19.9849 -19.9183 -19.9183 -5.9602 -5.9602 -3.0626 -3.0626 -2.8203 -2.8203 -2.3873 -2.3873 -2.3538 -2.3538 -2.1160 -2.1160 7.4988 7.4988 11.4844 11.4844 12.0449 12.0449 13.6289 13.6303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6101 0.1917 ( 2993 PWs) bands (ev): -48.1637 -48.1637 -21.9451 -21.9451 -21.2058 -21.2058 -20.1757 -20.1757 -20.0255 -20.0255 -19.8718 -19.8718 -5.9384 -5.9384 -3.1294 -3.1294 -2.7980 -2.7980 -2.4911 -2.4911 -2.2303 -2.2303 -2.1381 -2.1381 7.6785 7.6785 10.9084 10.9084 12.4039 12.4039 13.4139 13.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6101 0.3834 ( 2993 PWs) bands (ev): -48.1634 -48.1634 -21.9217 -21.9217 -21.2327 -21.2327 -20.1892 -20.1892 -20.0505 -20.0505 -19.8293 -19.8293 -5.8814 -5.8814 -3.1849 -3.1849 -2.8617 -2.8617 -2.5303 -2.5303 -2.1995 -2.1995 -2.1424 -2.1424 8.1931 8.1931 10.2638 10.2638 12.4654 12.4654 13.1740 13.1740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6101 0.5751 ( 2992 PWs) bands (ev): -48.1632 -48.1632 -21.8752 -21.8752 -21.3002 -21.3002 -20.1847 -20.1847 -20.0394 -20.0394 -19.8237 -19.8237 -5.8123 -5.8123 -3.1384 -3.1384 -2.9454 -2.9454 -2.6253 -2.6253 -2.2391 -2.2391 -2.1422 -2.1422 8.9292 8.9292 9.9065 9.9065 12.0184 12.0184 12.4797 12.4797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6101 0.7669 ( 2987 PWs) bands (ev): -48.1629 -48.1629 -21.8256 -21.8256 -21.3719 -21.3719 -20.1732 -20.1732 -20.0092 -20.0092 -19.8432 -19.8432 -5.7640 -5.7640 -3.0085 -3.0085 -2.9782 -2.9782 -2.7966 -2.7966 -2.2567 -2.2567 -2.1750 -2.1750 9.3877 9.3877 10.1630 10.1630 11.2585 11.2585 12.0941 12.0941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6101-0.7669 ( 2987 PWs) bands (ev): -48.1629 -48.1629 -21.8256 -21.8256 -21.3719 -21.3719 -20.1732 -20.1732 -20.0092 -20.0092 -19.8432 -19.8432 -5.7640 -5.7640 -3.0085 -3.0085 -2.9782 -2.9782 -2.7966 -2.7966 -2.2567 -2.2567 -2.1750 -2.1750 9.3877 9.3877 10.1630 10.1630 11.2585 11.2585 12.0941 12.0941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6101-0.5751 ( 2992 PWs) bands (ev): -48.1632 -48.1632 -21.8752 -21.8752 -21.3002 -21.3002 -20.1847 -20.1847 -20.0394 -20.0394 -19.8237 -19.8237 -5.8123 -5.8123 -3.1384 -3.1384 -2.9454 -2.9454 -2.6253 -2.6253 -2.2391 -2.2391 -2.1422 -2.1422 8.9292 8.9292 9.9065 9.9065 12.0184 12.0184 12.4797 12.4797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6101-0.3834 ( 2993 PWs) bands (ev): -48.1634 -48.1634 -21.9217 -21.9217 -21.2327 -21.2327 -20.1892 -20.1892 -20.0505 -20.0505 -19.8293 -19.8293 -5.8814 -5.8814 -3.1849 -3.1849 -2.8617 -2.8617 -2.5303 -2.5303 -2.1995 -2.1995 -2.1424 -2.1424 8.1931 8.1931 10.2638 10.2638 12.4654 12.4654 13.1740 13.1740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6101-0.1917 ( 2993 PWs) bands (ev): -48.1637 -48.1637 -21.9451 -21.9451 -21.2058 -21.2058 -20.1757 -20.1757 -20.0255 -20.0255 -19.8718 -19.8718 -5.9384 -5.9384 -3.1294 -3.1294 -2.7980 -2.7980 -2.4911 -2.4911 -2.2303 -2.2303 -2.1381 -2.1381 7.6785 7.6785 10.9084 10.9084 12.4039 12.4039 13.4139 13.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4373-0.0831 ( 3011 PWs) bands (ev): -48.1651 -48.1651 -21.9609 -21.9609 -21.2031 -21.2031 -20.1566 -20.1566 -19.9908 -19.9908 -19.9222 -19.9222 -6.0640 -6.0640 -2.9489 -2.9489 -2.6219 -2.6219 -2.3259 -2.3259 -2.2870 -2.2870 -2.0963 -2.0963 6.5308 6.5308 11.8854 11.8854 12.5845 12.5845 13.3150 13.3150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4373 0.1086 ( 3014 PWs) bands (ev): -48.1652 -48.1652 -21.9438 -21.9438 -21.2306 -21.2306 -20.1572 -20.1572 -19.9989 -19.9989 -19.9036 -19.9036 -6.0484 -6.0484 -2.8786 -2.8786 -2.6981 -2.6981 -2.4280 -2.4280 -2.1889 -2.1889 -2.1131 -2.1131 6.5782 6.5782 11.9294 11.9294 12.4161 12.4161 13.0017 13.0017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4373 0.3003 ( 3013 PWs) bands (ev): -48.1646 -48.1646 -21.9199 -21.9199 -21.2569 -21.2569 -20.1671 -20.1671 -20.0297 -20.0297 -19.8574 -19.8574 -5.9809 -5.9809 -2.9532 -2.9532 -2.7893 -2.7893 -2.5023 -2.5023 -2.1717 -2.1717 -2.1179 -2.1179 7.0505 7.0505 11.4783 11.4783 12.3935 12.3935 12.7586 12.7586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4373 0.4920 ( 2995 PWs) bands (ev): -48.1637 -48.1637 -21.8903 -21.8903 -21.2898 -21.2898 -20.1758 -20.1758 -20.0302 -20.0302 -19.8396 -19.8396 -5.8895 -5.8895 -3.0637 -3.0637 -2.8510 -2.8510 -2.5870 -2.5870 -2.2316 -2.2316 -2.1306 -2.1306 7.8602 7.8602 11.0164 11.0164 12.0585 12.0585 12.8189 12.8189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4373 0.6837 ( 2990 PWs) bands (ev): -48.1630 -48.1630 -21.8645 -21.8645 -21.3216 -21.3216 -20.1731 -20.1731 -20.0065 -20.0065 -19.8549 -19.8549 -5.8166 -5.8166 -3.1317 -3.1317 -2.8278 -2.8278 -2.7180 -2.7180 -2.2885 -2.2885 -2.1776 -2.1776 8.8579 8.8579 10.6909 10.6909 11.1831 11.1831 13.2357 13.2358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4373-0.8500 ( 2990 PWs) bands (ev): -48.1627 -48.1627 -21.8681 -21.8681 -21.3160 -21.3160 -20.1692 -20.1692 -19.9819 -19.9819 -19.8832 -19.8832 -5.8005 -5.8005 -3.1233 -3.1233 -2.8944 -2.8944 -2.7014 -2.7014 -2.3188 -2.3188 -2.1977 -2.1977 9.5159 9.5159 10.4091 10.4091 10.6953 10.6953 13.1440 13.1440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4373-0.6583 ( 2994 PWs) bands (ev): -48.1630 -48.1630 -21.9051 -21.9051 -21.2629 -21.2629 -20.1727 -20.1727 -19.9980 -19.9980 -19.8808 -19.8808 -5.8504 -5.8504 -3.1113 -3.1113 -2.9227 -2.9227 -2.5962 -2.5962 -2.2880 -2.2880 -2.1746 -2.1746 8.6616 8.6616 10.6594 10.6594 11.3827 11.3827 13.3911 13.3911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4373-0.4666 ( 2993 PWs) bands (ev): -48.1637 -48.1637 -21.9451 -21.9451 -21.2058 -21.2058 -20.1757 -20.1757 -20.0255 -20.0255 -19.8718 -19.8718 -5.9384 -5.9384 -3.1294 -3.1294 -2.7980 -2.7980 -2.4911 -2.4911 -2.2303 -2.2303 -2.1381 -2.1381 7.6785 7.6785 10.9084 10.9084 12.4039 12.4039 13.4139 13.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.4373-0.2749 ( 3010 PWs) bands (ev): -48.1646 -48.1646 -21.9645 -21.9645 -21.1861 -21.1861 -20.1663 -20.1663 -20.0253 -20.0253 -19.8873 -19.8873 -6.0216 -6.0216 -3.0700 -3.0700 -2.6532 -2.6532 -2.4153 -2.4153 -2.2149 -2.2149 -2.1137 -2.1137 6.9206 6.9206 11.3817 11.3817 12.7971 12.7971 13.1906 13.1906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3968-0.2494 ( 3006 PWs) bands (ev): -48.1646 -48.1646 -21.9774 -21.9774 -21.1589 -21.1589 -20.1655 -20.1655 -20.0207 -20.0207 -19.9090 -19.9090 -5.9953 -5.9953 -3.1953 -3.1953 -2.4741 -2.4741 -2.3342 -2.3342 -2.2982 -2.2982 -2.1960 -2.1960 6.9862 6.9862 11.1181 11.1181 12.5280 12.5280 13.5941 13.5941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3968-0.0577 ( 3014 PWs) bands (ev): -48.1652 -48.1652 -21.9495 -21.9495 -21.2149 -21.2149 -20.1565 -20.1565 -19.9870 -19.9870 -19.9293 -19.9293 -6.0030 -6.0030 -3.0632 -3.0632 -2.4773 -2.4773 -2.4085 -2.4085 -2.2214 -2.2214 -2.1963 -2.1963 6.6930 6.6930 11.4270 11.4270 12.1191 12.1191 13.5608 13.5609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3968 0.1340 ( 3000 PWs) bands (ev): -48.1651 -48.1651 -21.9015 -21.9015 -21.2885 -21.2885 -20.1580 -20.1580 -20.0052 -20.0052 -19.8851 -19.8851 -5.9614 -5.9614 -2.9792 -2.9792 -2.5881 -2.5881 -2.5124 -2.5124 -2.2603 -2.2603 -2.0956 -2.0956 6.8225 6.8225 11.3229 11.3229 12.0802 12.0802 13.0659 13.0659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3968 0.3257 ( 3004 PWs) bands (ev): -48.1646 -48.1646 -21.8525 -21.8525 -21.3495 -21.3495 -20.1676 -20.1676 -20.0321 -20.0321 -19.8335 -19.8335 -5.8877 -5.8877 -3.0450 -3.0450 -2.6797 -2.6797 -2.5670 -2.5670 -2.3301 -2.3301 -2.0497 -2.0497 7.3412 7.3412 11.1924 11.1924 11.9225 11.9225 12.5702 12.5702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3968 0.5174 ( 2986 PWs) bands (ev): -48.1637 -48.1637 -21.8194 -21.8194 -21.3851 -21.3851 -20.1756 -20.1756 -20.0326 -20.0326 -19.8157 -19.8157 -5.8153 -5.8153 -3.1387 -3.1387 -2.7445 -2.7445 -2.6226 -2.6226 -2.3951 -2.3951 -2.0701 -2.0701 8.1569 8.1569 10.9194 10.9194 11.8502 11.8502 12.1708 12.1708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3968-1.0163 ( 2992 PWs) bands (ev): -48.1630 -48.1630 -21.8221 -21.8221 -21.3785 -21.3785 -20.1734 -20.1734 -20.0111 -20.0111 -19.8371 -19.8371 -5.7800 -5.7800 -3.1433 -3.1433 -2.8668 -2.8668 -2.6247 -2.6247 -2.4390 -2.4390 -2.1223 -2.1223 9.1308 9.1308 10.5245 10.5245 11.1058 11.1058 12.6932 12.6932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3968-0.8246 ( 2992 PWs) bands (ev): -48.1627 -48.1627 -21.8681 -21.8681 -21.3160 -21.3160 -20.1692 -20.1692 -19.9819 -19.9819 -19.8832 -19.8832 -5.8006 -5.8006 -3.0628 -3.0628 -3.0191 -3.0191 -2.5474 -2.5474 -2.4497 -2.4497 -2.1567 -2.1567 9.5113 9.5113 10.5321 10.5321 10.5606 10.5606 13.4848 13.4849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3968-0.6328 ( 2992 PWs) bands (ev): -48.1630 -48.1630 -21.9290 -21.9290 -21.2257 -21.2257 -20.1724 -20.1724 -19.9878 -19.9878 -19.9044 -19.9044 -5.8654 -5.8654 -3.2031 -3.2031 -2.8380 -2.8380 -2.4422 -2.4422 -2.4249 -2.4249 -2.1596 -2.1596 8.5908 8.5908 10.4646 10.4646 11.6820 11.6820 13.8014 13.8014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3968-0.4411 ( 3005 PWs) bands (ev): -48.1637 -48.1637 -21.9709 -21.9709 -21.1601 -21.1601 -20.1755 -20.1755 -20.0200 -20.0200 -19.8979 -19.8979 -5.9419 -5.9419 -3.2569 -3.2569 -2.6303 -2.6303 -2.3798 -2.3798 -2.3399 -2.3399 -2.1677 -2.1677 7.6600 7.6600 10.6915 10.6915 12.7800 12.7800 13.5671 13.5671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2241-0.3326 ( 3014 PWs) bands (ev): -48.1652 -48.1652 -21.9495 -21.9495 -21.2149 -21.2149 -20.1565 -20.1565 -19.9870 -19.9870 -19.9293 -19.9293 -6.0030 -6.0030 -3.0632 -3.0632 -2.4773 -2.4773 -2.4085 -2.4085 -2.2214 -2.2214 -2.1963 -2.1963 6.6930 6.6930 11.4270 11.4270 12.1191 12.1191 13.5608 13.5608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2241-0.1408 ( 3014 PWs) bands (ev): -48.1663 -48.1663 -21.9370 -21.9370 -21.2425 -21.2425 -20.1493 -20.1493 -19.9861 -19.9861 -19.9343 -19.9343 -6.0273 -6.0273 -2.9451 -2.9451 -2.3824 -2.3824 -2.3068 -2.3068 -2.2515 -2.2515 -2.1647 -2.1647 6.1499 6.1499 10.9313 10.9313 12.0555 12.0555 14.1454 14.1455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2241 0.0509 ( 3009 PWs) bands (ev): -48.1667 -48.1667 -21.9055 -21.9055 -21.2906 -21.2906 -20.1496 -20.1496 -19.9913 -19.9913 -19.9187 -19.9187 -5.9948 -5.9948 -2.8582 -2.8582 -2.4664 -2.4664 -2.3363 -2.3363 -2.2703 -2.2703 -2.0587 -2.0587 6.0675 6.0675 10.4816 10.4816 12.0928 12.0928 14.7132 14.7132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2241 0.2426 ( 3001 PWs) bands (ev): -48.1663 -48.1663 -21.8696 -21.8696 -21.3355 -21.3355 -20.1516 -20.1516 -20.0041 -20.0041 -19.8931 -19.8931 -5.9192 -5.9192 -2.9247 -2.9247 -2.5274 -2.5274 -2.4110 -2.4110 -2.3436 -2.3436 -2.0094 -2.0094 6.4523 6.4523 10.3838 10.3838 11.9936 11.9936 14.0475 14.0475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2241 0.4343 ( 2994 PWs) bands (ev): -48.1651 -48.1651 -21.8460 -21.8460 -21.3576 -21.3576 -20.1587 -20.1587 -20.0085 -20.0085 -19.8739 -19.8739 -5.8353 -5.8353 -3.0742 -3.0742 -2.6059 -2.6059 -2.5156 -2.5156 -2.3805 -2.3805 -2.0363 -2.0363 7.2026 7.2026 10.6503 10.6503 11.7227 11.7227 13.0602 13.0602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2241-1.0994 ( 2997 PWs) bands (ev): -48.1638 -48.1638 -21.8455 -21.8455 -21.3489 -21.3489 -20.1684 -20.1684 -20.0054 -20.0054 -19.8641 -19.8641 -5.7841 -5.7841 -3.1726 -3.1726 -2.7347 -2.7347 -2.6058 -2.6058 -2.3732 -2.3732 -2.1018 -2.1018 8.1698 8.1698 10.8753 10.8753 11.5649 11.5649 12.0918 12.0918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2241-0.9077 ( 2998 PWs) bands (ev): -48.1630 -48.1630 -21.8687 -21.8687 -21.3127 -21.3127 -20.1729 -20.1729 -20.0028 -20.0028 -19.8653 -19.8653 -5.7907 -5.7907 -3.1653 -3.1653 -2.8790 -2.8790 -2.6395 -2.6395 -2.3322 -2.3322 -2.1584 -2.1584 9.1537 9.1537 10.1099 10.1099 11.5338 11.5338 12.3873 12.3873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2241-0.7160 ( 2994 PWs) bands (ev): -48.1630 -48.1630 -21.9051 -21.9051 -21.2629 -21.2629 -20.1727 -20.1727 -19.9980 -19.9980 -19.8808 -19.8808 -5.8504 -5.8504 -3.1113 -3.1113 -2.9227 -2.9227 -2.5962 -2.5962 -2.2880 -2.2880 -2.1746 -2.1746 8.6616 8.6616 10.6594 10.6594 11.3827 11.3827 13.3911 13.3911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2241-0.5243 ( 3007 PWs) bands (ev): -48.1638 -48.1638 -21.9371 -21.9371 -21.2231 -21.2231 -20.1677 -20.1677 -19.9902 -19.9902 -19.9075 -19.9075 -5.9338 -5.9338 -3.1201 -3.1201 -2.7310 -2.7310 -2.5041 -2.5041 -2.2482 -2.2482 -2.1747 -2.1747 7.5872 7.5872 11.3053 11.3053 12.1778 12.1778 12.9573 12.9573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0513-0.4157 ( 3000 PWs) bands (ev): -48.1651 -48.1651 -21.9015 -21.9015 -21.2885 -21.2885 -20.1580 -20.1580 -20.0052 -20.0052 -19.8851 -19.8851 -5.9614 -5.9614 -2.9792 -2.9792 -2.5881 -2.5881 -2.5124 -2.5124 -2.2603 -2.2603 -2.0956 -2.0956 6.8225 6.8225 11.3229 11.3229 12.0802 12.0802 13.0659 13.0659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0513-0.2240 ( 3009 PWs) bands (ev): -48.1667 -48.1667 -21.9055 -21.9055 -21.2906 -21.2906 -20.1496 -20.1496 -19.9913 -19.9913 -19.9187 -19.9187 -5.9948 -5.9948 -2.8582 -2.8582 -2.4664 -2.4664 -2.3363 -2.3363 -2.2703 -2.2703 -2.0587 -2.0587 6.0675 6.0675 10.4816 10.4816 12.0928 12.0928 14.7132 14.7132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0513-0.0323 ( 3023 PWs) bands (ev): -48.1678 -48.1678 -21.9001 -21.9001 -21.2967 -21.2967 -20.1543 -20.1543 -20.0049 -20.0049 -19.9134 -19.9134 -5.9725 -5.9725 -2.7800 -2.7800 -2.4530 -2.4530 -2.4153 -2.4153 -2.0726 -2.0726 -2.0290 -2.0290 5.7455 5.7455 9.8035 9.8035 12.0845 12.0845 15.5146 15.5147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0513 0.1595 ( 3020 PWs) bands (ev): -48.1678 -48.1678 -21.8857 -21.8857 -21.3111 -21.3111 -20.1551 -20.1551 -20.0055 -20.0055 -19.9155 -19.9155 -5.9032 -5.9032 -2.8487 -2.8487 -2.4967 -2.4967 -2.4451 -2.4451 -2.0901 -2.0901 -1.9710 -1.9710 5.9299 5.9299 9.5206 9.5206 12.0161 12.0161 15.9555 15.9555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0513 0.3512 ( 2998 PWs) bands (ev): -48.1667 -48.1667 -21.8683 -21.8683 -21.3282 -21.3282 -20.1504 -20.1504 -19.9886 -19.9886 -19.9292 -19.9292 -5.8201 -5.8201 -3.0040 -3.0040 -2.5657 -2.5657 -2.5019 -2.5019 -2.1680 -2.1680 -1.9973 -1.9973 6.5503 6.5503 9.6834 9.6834 11.8442 11.8442 14.6216 14.6216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0513-1.1826 ( 3014 PWs) bands (ev): -48.1651 -48.1651 -21.8584 -21.8584 -21.3326 -21.3326 -20.1580 -20.1580 -20.0006 -20.0006 -19.8995 -19.8995 -5.7648 -5.7648 -3.1369 -3.1369 -2.6999 -2.6999 -2.5678 -2.5678 -2.2370 -2.2370 -2.0589 -2.0589 7.4404 7.4404 10.2598 10.2598 11.4156 11.4156 13.2322 13.2322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0513-0.9908 ( 2994 PWs) bands (ev): -48.1637 -48.1637 -21.8621 -21.8621 -21.3191 -21.3191 -20.1751 -20.1751 -20.0279 -20.0279 -19.8483 -19.8483 -5.7630 -5.7630 -3.1887 -3.1887 -2.8513 -2.8513 -2.6174 -2.6174 -2.2556 -2.2556 -2.1151 -2.1151 8.4515 8.4515 10.3970 10.3970 11.3183 11.3183 12.3902 12.3902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0513-0.7991 ( 2992 PWs) bands (ev): -48.1632 -48.1632 -21.8752 -21.8752 -21.3002 -21.3002 -20.1847 -20.1847 -20.0394 -20.0394 -19.8237 -19.8237 -5.8123 -5.8123 -3.1384 -3.1384 -2.9454 -2.9454 -2.6253 -2.6253 -2.2391 -2.2391 -2.1422 -2.1422 8.9292 8.9292 9.9065 9.9065 12.0184 12.0184 12.4797 12.4797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0513-0.6074 ( 2995 PWs) bands (ev): -48.1637 -48.1637 -21.8903 -21.8903 -21.2898 -21.2898 -20.1758 -20.1758 -20.0302 -20.0302 -19.8396 -19.8396 -5.8895 -5.8895 -3.0637 -3.0637 -2.8510 -2.8510 -2.5870 -2.5870 -2.2316 -2.2316 -2.1306 -2.1306 7.8602 7.8602 11.0164 11.0164 12.0585 12.0585 12.8189 12.8189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1214-0.4988 ( 3004 PWs) bands (ev): -48.1646 -48.1646 -21.8525 -21.8525 -21.3495 -21.3495 -20.1676 -20.1676 -20.0321 -20.0321 -19.8335 -19.8335 -5.8877 -5.8877 -3.0450 -3.0450 -2.6797 -2.6797 -2.5670 -2.5670 -2.3301 -2.3301 -2.0497 -2.0497 7.3412 7.3412 11.1924 11.1924 11.9225 11.9225 12.5702 12.5702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1214-0.3071 ( 3001 PWs) bands (ev): -48.1663 -48.1663 -21.8696 -21.8696 -21.3355 -21.3355 -20.1516 -20.1516 -20.0041 -20.0041 -19.8931 -19.8931 -5.9192 -5.9192 -2.9247 -2.9247 -2.5274 -2.5274 -2.4110 -2.4110 -2.3436 -2.3436 -2.0094 -2.0094 6.4523 6.4523 10.3838 10.3838 11.9936 11.9936 14.0475 14.0475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1214-0.1154 ( 3020 PWs) bands (ev): -48.1678 -48.1678 -21.8857 -21.8857 -21.3111 -21.3111 -20.1551 -20.1551 -20.0055 -20.0055 -19.9155 -19.9155 -5.9032 -5.9032 -2.8487 -2.8487 -2.4967 -2.4967 -2.4451 -2.4451 -2.0901 -2.0901 -1.9710 -1.9710 5.9299 5.9299 9.5206 9.5206 12.0161 12.0161 15.9555 15.9555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1214 0.0763 ( 3005 PWs) bands (ev): -48.1684 -48.1684 -21.8897 -21.8897 -21.2975 -21.2975 -20.1643 -20.1643 -20.0166 -20.0166 -19.9145 -19.9145 -5.8446 -5.8446 -2.9037 -2.9037 -2.4945 -2.4945 -2.4572 -2.4572 -1.9808 -1.9808 -1.9389 -1.9389 5.8819 5.8819 9.0246 9.0246 11.9728 11.9728 16.7254 16.7254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1214 0.2680 ( 3018 PWs) bands (ev): -48.1678 -48.1678 -21.8771 -21.8771 -21.3106 -21.3106 -20.1563 -20.1563 -20.0020 -20.0020 -19.9335 -19.9335 -5.7733 -5.7733 -3.0168 -3.0168 -2.5526 -2.5526 -2.4860 -2.4860 -2.0133 -2.0133 -1.9629 -1.9629 6.2986 6.2986 9.0059 9.0059 11.8752 11.8752 15.8797 15.8797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1214-1.2657 ( 3008 PWs) bands (ev): -48.1663 -48.1663 -21.8550 -21.8550 -21.3374 -21.3374 -20.1512 -20.1512 -19.9924 -19.9924 -19.9281 -19.9281 -5.7268 -5.7268 -3.1036 -3.1036 -2.7013 -2.7013 -2.5268 -2.5268 -2.1354 -2.1354 -2.0055 -2.0055 7.0381 7.0381 9.4839 9.4839 11.6247 11.6247 14.1278 14.1278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1214-1.0740 ( 3000 PWs) bands (ev): -48.1646 -48.1646 -21.8384 -21.8384 -21.3533 -21.3533 -20.1666 -20.1666 -20.0289 -20.0289 -19.8568 -19.8568 -5.7259 -5.7259 -3.1357 -3.1357 -2.8846 -2.8846 -2.5687 -2.5687 -2.2434 -2.2434 -2.0468 -2.0468 7.9498 7.9498 10.3664 10.3664 10.9993 10.9993 12.8625 12.8625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1214-0.8823 ( 2994 PWs) bands (ev): -48.1634 -48.1634 -21.8349 -21.8349 -21.3537 -21.3537 -20.1872 -20.1872 -20.0503 -20.0503 -19.8024 -19.8024 -5.7652 -5.7652 -3.1053 -3.1053 -3.0200 -3.0200 -2.5948 -2.5948 -2.2888 -2.2888 -2.0737 -2.0737 8.9160 8.9160 9.9046 9.9046 11.5938 11.5938 12.2976 12.2976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1214-0.6905 ( 2986 PWs) bands (ev): -48.1634 -48.1634 -21.8407 -21.8407 -21.3517 -21.3517 -20.1875 -20.1875 -20.0508 -20.0508 -19.7942 -19.7942 -5.8271 -5.8271 -3.1042 -3.1042 -2.9291 -2.9291 -2.5939 -2.5939 -2.3028 -2.3028 -2.0748 -2.0748 8.4424 8.4424 10.3453 10.3453 12.0951 12.0951 12.8070 12.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2942-0.5820 ( 2986 PWs) bands (ev): -48.1637 -48.1637 -21.8194 -21.8194 -21.3851 -21.3851 -20.1756 -20.1756 -20.0326 -20.0326 -19.8157 -19.8157 -5.8153 -5.8153 -3.1387 -3.1387 -2.7445 -2.7445 -2.6226 -2.6226 -2.3951 -2.3951 -2.0701 -2.0701 8.1569 8.1569 10.9194 10.9194 11.8502 11.8502 12.1708 12.1708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2942-0.3903 ( 2994 PWs) bands (ev): -48.1651 -48.1651 -21.8460 -21.8460 -21.3576 -21.3576 -20.1587 -20.1587 -20.0085 -20.0085 -19.8739 -19.8739 -5.8353 -5.8353 -3.0742 -3.0742 -2.6059 -2.6059 -2.5156 -2.5156 -2.3805 -2.3805 -2.0363 -2.0363 7.2026 7.2026 10.6503 10.6503 11.7227 11.7227 13.0602 13.0602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2942-0.1985 ( 2998 PWs) bands (ev): -48.1667 -48.1667 -21.8683 -21.8683 -21.3282 -21.3282 -20.1504 -20.1504 -19.9886 -19.9886 -19.9292 -19.9292 -5.8201 -5.8201 -3.0040 -3.0040 -2.5657 -2.5657 -2.5019 -2.5019 -2.1680 -2.1680 -1.9973 -1.9973 6.5503 6.5503 9.6834 9.6834 11.8442 11.8442 14.6216 14.6216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2942-0.0068 ( 3018 PWs) bands (ev): -48.1678 -48.1678 -21.8771 -21.8771 -21.3106 -21.3106 -20.1563 -20.1563 -20.0020 -20.0020 -19.9335 -19.9335 -5.7733 -5.7733 -3.0168 -3.0168 -2.5526 -2.5526 -2.4860 -2.4860 -2.0133 -2.0133 -1.9629 -1.9629 6.2986 6.2986 9.0059 9.0059 11.8752 11.8752 15.8797 15.8797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2942 0.1849 ( 3011 PWs) bands (ev): -48.1678 -48.1678 -21.8670 -21.8670 -21.3207 -21.3207 -20.1569 -20.1569 -20.0024 -20.0024 -19.9346 -19.9346 -5.7200 -5.7200 -3.0816 -3.0816 -2.5554 -2.5554 -2.5132 -2.5132 -2.0222 -2.0222 -1.9320 -1.9320 6.4698 6.4698 8.7925 8.7925 11.8310 11.8310 15.9289 15.9289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2942-1.3488 ( 2999 PWs) bands (ev): -48.1667 -48.1667 -21.8407 -21.8407 -21.3561 -21.3561 -20.1511 -20.1511 -19.9864 -19.9864 -19.9364 -19.9364 -5.6909 -5.6909 -3.1178 -3.1178 -2.6611 -2.6611 -2.5556 -2.5556 -2.1084 -2.1084 -1.9678 -1.9678 6.9789 6.9789 9.1160 9.1160 11.6922 11.6922 14.5470 14.5470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2942-1.1571 ( 3005 PWs) bands (ev): -48.1651 -48.1651 -21.8105 -21.8105 -21.3938 -21.3938 -20.1587 -20.1587 -20.0061 -20.0061 -19.8825 -19.8825 -5.6978 -5.6978 -3.1039 -3.1039 -2.8244 -2.8244 -2.6224 -2.6224 -2.2168 -2.2168 -2.0255 -2.0255 7.7115 7.7115 9.9303 9.9303 11.3485 11.3485 13.0672 13.0672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2942-0.9654 ( 2983 PWs) bands (ev): -48.1637 -48.1637 -21.7937 -21.7937 -21.4115 -21.4115 -20.1752 -20.1752 -20.0313 -20.0313 -19.8211 -19.8211 -5.7307 -5.7307 -3.0696 -3.0696 -2.9680 -2.9680 -2.6740 -2.6740 -2.2981 -2.2981 -2.0698 -2.0698 8.6181 8.6181 10.5608 10.5608 11.0696 11.0696 12.1139 12.1139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2942-0.7737 ( 2986 PWs) bands (ev): -48.1631 -48.1631 -21.7986 -21.7986 -21.4054 -21.4054 -20.1840 -20.1840 -20.0414 -20.0414 -19.7945 -19.7945 -5.7745 -5.7745 -3.1265 -3.1265 -2.9114 -2.9114 -2.6772 -2.6772 -2.3509 -2.3509 -2.0843 -2.0843 9.2024 9.2024 9.9163 9.9163 11.7322 11.7322 12.3884 12.3884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0878 0.0831 ( 2992 PWs) bands (ev): -48.1630 -48.1630 -21.8221 -21.8221 -21.3785 -21.3785 -20.1734 -20.1734 -20.0111 -20.0111 -19.8371 -19.8371 -5.7800 -5.7800 -3.1433 -3.1433 -2.8668 -2.8668 -2.6247 -2.6247 -2.4390 -2.4390 -2.1223 -2.1223 9.1308 9.1308 10.5245 10.5245 11.1058 11.1058 12.6932 12.6932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0878 0.2749 ( 2997 PWs) bands (ev): -48.1638 -48.1638 -21.8455 -21.8455 -21.3489 -21.3489 -20.1684 -20.1684 -20.0054 -20.0054 -19.8641 -19.8641 -5.7841 -5.7841 -3.1726 -3.1726 -2.7347 -2.7347 -2.6058 -2.6058 -2.3732 -2.3732 -2.1018 -2.1018 8.1698 8.1698 10.8753 10.8753 11.5649 11.5649 12.0918 12.0918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0878 0.4666 ( 3014 PWs) bands (ev): -48.1651 -48.1651 -21.8584 -21.8584 -21.3326 -21.3326 -20.1580 -20.1580 -20.0006 -20.0006 -19.8995 -19.8995 -5.7648 -5.7648 -3.1369 -3.1369 -2.6999 -2.6999 -2.5678 -2.5678 -2.2370 -2.2370 -2.0589 -2.0589 7.4404 7.4404 10.2598 10.2598 11.4156 11.4156 13.2322 13.2322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0878 0.6583 ( 3008 PWs) bands (ev): -48.1663 -48.1663 -21.8550 -21.8550 -21.3374 -21.3374 -20.1512 -20.1512 -19.9924 -19.9924 -19.9281 -19.9281 -5.7268 -5.7268 -3.1036 -3.1036 -2.7013 -2.7013 -2.5268 -2.5268 -2.1354 -2.1354 -2.0055 -2.0055 7.0381 7.0381 9.4839 9.4839 11.6247 11.6247 14.1278 14.1278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0878 0.8500 ( 2999 PWs) bands (ev): -48.1667 -48.1667 -21.8407 -21.8407 -21.3561 -21.3561 -20.1511 -20.1511 -19.9864 -19.9864 -19.9364 -19.9364 -5.6909 -5.6909 -3.1178 -3.1178 -2.6611 -2.6611 -2.5556 -2.5556 -2.1084 -2.1084 -1.9678 -1.9678 6.9789 6.9789 9.1160 9.1160 11.6922 11.6922 14.5470 14.5470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0878-0.6837 ( 3003 PWs) bands (ev): -48.1663 -48.1663 -21.8243 -21.8243 -21.3770 -21.3770 -20.1519 -20.1519 -19.9990 -19.9990 -19.9135 -19.9135 -5.6800 -5.6800 -3.1246 -3.1246 -2.7288 -2.7288 -2.5594 -2.5594 -2.1553 -2.1553 -1.9696 -1.9696 7.2185 7.2185 9.2702 9.2702 11.6025 11.6025 14.0467 14.0467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0878-0.4920 ( 3005 PWs) bands (ev): -48.1651 -48.1651 -21.8105 -21.8105 -21.3938 -21.3938 -20.1587 -20.1587 -20.0061 -20.0061 -19.8825 -19.8825 -5.6978 -5.6978 -3.1039 -3.1039 -2.8244 -2.8244 -2.6224 -2.6224 -2.2168 -2.2168 -2.0255 -2.0255 7.7115 7.7115 9.9303 9.9303 11.3485 11.3485 13.0672 13.0672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0878-0.3003 ( 3003 PWs) bands (ev): -48.1638 -48.1638 -21.8015 -21.8015 -21.4043 -21.4043 -20.1687 -20.1687 -20.0086 -20.0086 -19.8518 -19.8518 -5.7292 -5.7292 -3.0907 -3.0907 -2.8334 -2.8334 -2.7659 -2.7659 -2.2753 -2.2753 -2.0979 -2.0979 8.4480 8.4480 10.8438 10.8438 11.0623 11.0623 11.9605 11.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0878-0.1086 ( 2992 PWs) bands (ev): -48.1630 -48.1630 -21.8038 -21.8038 -21.4011 -21.4011 -20.1734 -20.1734 -20.0120 -20.0120 -19.8327 -19.8327 -5.7593 -5.7593 -3.0889 -3.0889 -2.9033 -2.9033 -2.7421 -2.7421 -2.3632 -2.3632 -2.1268 -2.1268 9.3704 9.3704 10.3154 10.3154 11.1093 11.1093 12.2147 12.2147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9151 0.0000 ( 2992 PWs) bands (ev): -48.1627 -48.1627 -21.8681 -21.8681 -21.3160 -21.3160 -20.1692 -20.1692 -19.9819 -19.9819 -19.8832 -19.8832 -5.8006 -5.8006 -3.0628 -3.0628 -3.0191 -3.0191 -2.5474 -2.5474 -2.4497 -2.4497 -2.1567 -2.1567 9.5113 9.5113 10.5321 10.5321 10.5606 10.5606 13.4848 13.4878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9151 0.1917 ( 2998 PWs) bands (ev): -48.1630 -48.1630 -21.8687 -21.8687 -21.3127 -21.3127 -20.1729 -20.1729 -20.0028 -20.0028 -19.8653 -19.8653 -5.7907 -5.7907 -3.1653 -3.1653 -2.8790 -2.8790 -2.6395 -2.6395 -2.3322 -2.3322 -2.1584 -2.1584 9.1537 9.1537 10.1099 10.1099 11.5338 11.5338 12.3873 12.3873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9151 0.3834 ( 2994 PWs) bands (ev): -48.1637 -48.1637 -21.8621 -21.8621 -21.3191 -21.3191 -20.1751 -20.1751 -20.0279 -20.0279 -19.8483 -19.8483 -5.7630 -5.7630 -3.1887 -3.1887 -2.8513 -2.8513 -2.6174 -2.6174 -2.2556 -2.2556 -2.1151 -2.1151 8.4515 8.4515 10.3970 10.3970 11.3183 11.3183 12.3902 12.3902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9151 0.5751 ( 3000 PWs) bands (ev): -48.1646 -48.1646 -21.8384 -21.8384 -21.3533 -21.3533 -20.1666 -20.1666 -20.0289 -20.0289 -19.8568 -19.8568 -5.7259 -5.7259 -3.1357 -3.1357 -2.8846 -2.8846 -2.5687 -2.5687 -2.2434 -2.2434 -2.0468 -2.0468 7.9498 7.9498 10.3664 10.3664 10.9993 10.9993 12.8625 12.8625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9151 0.7669 ( 3005 PWs) bands (ev): -48.1651 -48.1651 -21.8105 -21.8105 -21.3938 -21.3938 -20.1587 -20.1587 -20.0061 -20.0061 -19.8825 -19.8825 -5.6978 -5.6978 -3.1039 -3.1039 -2.8244 -2.8244 -2.6224 -2.6224 -2.2168 -2.2168 -2.0255 -2.0255 7.7115 7.7115 9.9303 9.9303 11.3485 11.3485 13.0672 13.0672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9151-0.7669 ( 3005 PWs) bands (ev): -48.1651 -48.1651 -21.8105 -21.8105 -21.3938 -21.3938 -20.1587 -20.1587 -20.0061 -20.0061 -19.8825 -19.8825 -5.6978 -5.6978 -3.1039 -3.1039 -2.8244 -2.8244 -2.6224 -2.6224 -2.2168 -2.2168 -2.0255 -2.0255 7.7115 7.7115 9.9303 9.9303 11.3485 11.3485 13.0672 13.0672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9151-0.5751 ( 3000 PWs) bands (ev): -48.1646 -48.1646 -21.8384 -21.8384 -21.3533 -21.3533 -20.1666 -20.1666 -20.0289 -20.0289 -19.8568 -19.8568 -5.7259 -5.7259 -3.1357 -3.1357 -2.8846 -2.8846 -2.5687 -2.5687 -2.2434 -2.2434 -2.0468 -2.0468 7.9498 7.9498 10.3664 10.3664 10.9993 10.9993 12.8625 12.8625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9151-0.3834 ( 2994 PWs) bands (ev): -48.1637 -48.1637 -21.8621 -21.8621 -21.3191 -21.3191 -20.1751 -20.1751 -20.0279 -20.0279 -19.8483 -19.8483 -5.7630 -5.7630 -3.1887 -3.1887 -2.8513 -2.8513 -2.6174 -2.6174 -2.2556 -2.2556 -2.1151 -2.1151 8.4515 8.4515 10.3970 10.3970 11.3183 11.3183 12.3902 12.3902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9151-0.1917 ( 2998 PWs) bands (ev): -48.1630 -48.1630 -21.8687 -21.8687 -21.3127 -21.3127 -20.1729 -20.1729 -20.0028 -20.0028 -19.8653 -19.8653 -5.7907 -5.7907 -3.1653 -3.1653 -2.8790 -2.8790 -2.6395 -2.6395 -2.3322 -2.3322 -2.1584 -2.1584 9.1537 9.1537 10.1099 10.1099 11.5338 11.5338 12.3873 12.3873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7423-0.0831 ( 2992 PWs) bands (ev): -48.1630 -48.1630 -21.9290 -21.9290 -21.2257 -21.2257 -20.1724 -20.1724 -19.9878 -19.9878 -19.9044 -19.9044 -5.8654 -5.8654 -3.2031 -3.2031 -2.8380 -2.8380 -2.4422 -2.4422 -2.4249 -2.4249 -2.1596 -2.1596 8.5908 8.5908 10.4646 10.4646 11.6820 11.6820 13.8014 13.8015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7423 0.1086 ( 2994 PWs) bands (ev): -48.1630 -48.1630 -21.9051 -21.9051 -21.2629 -21.2629 -20.1727 -20.1727 -19.9980 -19.9980 -19.8808 -19.8808 -5.8504 -5.8504 -3.1113 -3.1113 -2.9227 -2.9227 -2.5962 -2.5962 -2.2880 -2.2880 -2.1746 -2.1746 8.6616 8.6616 10.6594 10.6594 11.3827 11.3827 13.3911 13.3911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7423 0.3003 ( 2992 PWs) bands (ev): -48.1632 -48.1632 -21.8752 -21.8752 -21.3002 -21.3002 -20.1847 -20.1847 -20.0394 -20.0394 -19.8237 -19.8237 -5.8123 -5.8123 -3.1384 -3.1384 -2.9454 -2.9454 -2.6253 -2.6253 -2.2391 -2.2391 -2.1422 -2.1422 8.9292 8.9292 9.9065 9.9065 12.0184 12.0184 12.4797 12.4797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7423 0.4920 ( 2994 PWs) bands (ev): -48.1634 -48.1634 -21.8349 -21.8349 -21.3537 -21.3537 -20.1872 -20.1872 -20.0503 -20.0503 -19.8024 -19.8024 -5.7652 -5.7652 -3.1053 -3.1053 -3.0200 -3.0200 -2.5948 -2.5948 -2.2888 -2.2888 -2.0737 -2.0737 8.9160 8.9160 9.9046 9.9046 11.5938 11.5938 12.2976 12.2976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7423 0.6837 ( 2983 PWs) bands (ev): -48.1637 -48.1637 -21.7937 -21.7937 -21.4115 -21.4115 -20.1752 -20.1752 -20.0313 -20.0313 -19.8211 -19.8211 -5.7307 -5.7307 -3.0696 -3.0696 -2.9680 -2.9680 -2.6740 -2.6740 -2.2981 -2.2981 -2.0698 -2.0698 8.6181 8.6181 10.5608 10.5608 11.0696 11.0696 12.1139 12.1139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7423-0.8500 ( 3003 PWs) bands (ev): -48.1638 -48.1638 -21.8015 -21.8015 -21.4043 -21.4043 -20.1687 -20.1687 -20.0086 -20.0086 -19.8518 -19.8518 -5.7292 -5.7292 -3.0907 -3.0907 -2.8334 -2.8334 -2.7659 -2.7659 -2.2753 -2.2753 -2.0979 -2.0979 8.4480 8.4480 10.8438 10.8438 11.0623 11.0623 11.9605 11.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7423-0.6583 ( 2994 PWs) bands (ev): -48.1637 -48.1637 -21.8621 -21.8621 -21.3191 -21.3191 -20.1751 -20.1751 -20.0279 -20.0279 -19.8483 -19.8483 -5.7630 -5.7630 -3.1887 -3.1887 -2.8513 -2.8513 -2.6174 -2.6174 -2.2556 -2.2556 -2.1151 -2.1151 8.4515 8.4515 10.3970 10.3970 11.3183 11.3183 12.3902 12.3902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7423-0.4666 ( 2995 PWs) bands (ev): -48.1634 -48.1634 -21.9167 -21.9167 -21.2330 -21.2330 -20.1888 -20.1888 -20.0497 -20.0497 -19.8393 -19.8393 -5.8121 -5.8121 -3.2951 -3.2951 -2.7962 -2.7962 -2.5318 -2.5318 -2.2420 -2.2420 -2.1418 -2.1418 8.6187 8.6187 9.8374 9.8374 11.9503 11.9503 12.6807 12.6807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7423-0.2749 ( 2993 PWs) bands (ev): -48.1632 -48.1632 -21.9380 -21.9380 -21.2028 -21.2028 -20.1855 -20.1855 -20.0360 -20.0360 -19.8599 -19.8599 -5.8514 -5.8514 -3.3024 -3.3024 -2.7525 -2.7525 -2.5243 -2.5243 -2.2734 -2.2734 -2.1736 -2.1736 8.6897 8.6897 9.8138 9.8138 12.4309 12.4309 12.8840 12.8840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5696-0.1663 ( 3005 PWs) bands (ev): -48.1637 -48.1637 -21.9709 -21.9709 -21.1601 -21.1601 -20.1755 -20.1755 -20.0200 -20.0200 -19.8979 -19.8979 -5.9419 -5.9419 -3.2569 -3.2569 -2.6303 -2.6303 -2.3798 -2.3798 -2.3399 -2.3399 -2.1677 -2.1677 7.6600 7.6600 10.6915 10.6915 12.7800 12.7800 13.5671 13.5671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5696 0.0254 ( 3007 PWs) bands (ev): -48.1638 -48.1638 -21.9371 -21.9371 -21.2231 -21.2231 -20.1677 -20.1677 -19.9902 -19.9902 -19.9075 -19.9075 -5.9338 -5.9338 -3.1201 -3.1201 -2.7310 -2.7310 -2.5041 -2.5041 -2.2482 -2.2482 -2.1747 -2.1747 7.5872 7.5872 11.3053 11.3053 12.1778 12.1778 12.9573 12.9573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5696 0.2172 ( 2995 PWs) bands (ev): -48.1637 -48.1637 -21.8903 -21.8903 -21.2898 -21.2898 -20.1758 -20.1758 -20.0302 -20.0302 -19.8396 -19.8396 -5.8895 -5.8895 -3.0637 -3.0637 -2.8510 -2.8510 -2.5870 -2.5870 -2.2316 -2.2316 -2.1306 -2.1306 7.8602 7.8602 11.0164 11.0164 12.0585 12.0585 12.8189 12.8189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5696 0.4089 ( 2986 PWs) bands (ev): -48.1634 -48.1634 -21.8407 -21.8407 -21.3517 -21.3517 -20.1875 -20.1875 -20.0508 -20.0508 -19.7942 -19.7942 -5.8271 -5.8271 -3.1042 -3.1042 -2.9291 -2.9291 -2.5939 -2.5939 -2.3028 -2.3028 -2.0748 -2.0748 8.4424 8.4424 10.3453 10.3453 12.0951 12.0951 12.8070 12.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5696 0.6006 ( 2986 PWs) bands (ev): -48.1631 -48.1631 -21.7986 -21.7986 -21.4054 -21.4054 -20.1840 -20.1840 -20.0414 -20.0414 -19.7945 -19.7945 -5.7745 -5.7745 -3.1265 -3.1265 -2.9114 -2.9114 -2.6772 -2.6772 -2.3509 -2.3509 -2.0843 -2.0843 9.2024 9.2024 9.9163 9.9163 11.7322 11.7322 12.3884 12.3884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5696-0.9331 ( 2992 PWs) bands (ev): -48.1630 -48.1630 -21.8038 -21.8038 -21.4011 -21.4011 -20.1734 -20.1734 -20.0120 -20.0120 -19.8327 -19.8327 -5.7593 -5.7593 -3.0889 -3.0889 -2.9033 -2.9033 -2.7421 -2.7421 -2.3632 -2.3632 -2.1268 -2.1268 9.3704 9.3704 10.3154 10.3154 11.1093 11.1093 12.2147 12.2147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5696-0.7414 ( 2998 PWs) bands (ev): -48.1630 -48.1630 -21.8687 -21.8687 -21.3127 -21.3127 -20.1729 -20.1729 -20.0028 -20.0028 -19.8653 -19.8653 -5.7907 -5.7907 -3.1653 -3.1653 -2.8790 -2.8790 -2.6395 -2.6395 -2.3322 -2.3322 -2.1584 -2.1584 9.1537 9.1537 10.1099 10.1099 11.5338 11.5338 12.3873 12.3873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5696-0.5497 ( 2993 PWs) bands (ev): -48.1632 -48.1632 -21.9380 -21.9380 -21.2028 -21.2028 -20.1855 -20.1855 -20.0360 -20.0360 -19.8599 -19.8599 -5.8514 -5.8514 -3.3024 -3.3024 -2.7525 -2.7525 -2.5243 -2.5243 -2.2734 -2.2734 -2.1736 -2.1736 8.6897 8.6897 9.8138 9.8138 12.4309 12.4309 12.8840 12.8840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5696-0.3580 ( 2993 PWs) bands (ev): -48.1634 -48.1634 -21.9747 -21.9747 -21.1422 -21.1422 -20.1912 -20.1912 -20.0500 -20.0500 -19.8649 -19.8649 -5.9103 -5.9103 -3.3388 -3.3388 -2.6477 -2.6477 -2.4444 -2.4444 -2.2413 -2.2413 -2.1939 -2.1939 8.0661 8.0661 10.0974 10.0974 12.9182 12.9182 13.6451 13.6451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5291-0.3326 ( 2992 PWs) bands (ev): -48.1634 -48.1634 -21.9920 -21.9920 -21.1078 -21.1078 -20.1920 -20.1920 -20.0494 -20.0494 -19.8826 -19.8826 -5.9035 -5.9035 -3.4214 -3.4214 -2.4585 -2.4585 -2.3715 -2.3715 -2.3181 -2.3181 -2.2994 -2.2994 8.1003 8.1003 9.9444 9.9444 13.0917 13.0917 13.5812 13.5812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5291-0.1408 ( 3002 PWs) bands (ev): -48.1637 -48.1637 -21.9639 -21.9639 -21.1676 -21.1676 -20.1752 -20.1752 -20.0185 -20.0185 -19.9016 -19.9016 -5.8997 -5.8997 -3.3243 -3.3243 -2.4844 -2.4844 -2.4623 -2.4623 -2.3252 -2.3252 -2.2345 -2.2345 7.8158 7.8158 10.4958 10.4958 12.6048 12.6048 13.0209 13.0209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5291 0.0509 ( 3001 PWs) bands (ev): -48.1638 -48.1638 -21.8986 -21.8986 -21.2779 -21.2779 -20.1680 -20.1680 -19.9990 -19.9990 -19.8852 -19.8852 -5.8652 -5.8652 -3.1804 -3.1804 -2.6486 -2.6486 -2.5567 -2.5567 -2.3409 -2.3409 -2.1489 -2.1489 7.8331 7.8331 11.0474 11.0474 12.2143 12.2143 12.2523 12.2523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5291 0.2426 ( 2986 PWs) bands (ev): -48.1637 -48.1637 -21.8194 -21.8194 -21.3851 -21.3851 -20.1756 -20.1756 -20.0326 -20.0326 -19.8157 -19.8157 -5.8153 -5.8153 -3.1387 -3.1387 -2.7445 -2.7445 -2.6226 -2.6226 -2.3951 -2.3951 -2.0701 -2.0701 8.1569 8.1569 10.9194 10.9194 11.8502 11.8502 12.1708 12.1708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5291 0.4343 ( 2987 PWs) bands (ev): -48.1634 -48.1634 -21.7573 -21.7573 -21.4574 -21.4574 -20.1866 -20.1866 -20.0508 -20.0508 -19.7746 -19.7746 -5.7730 -5.7730 -3.1868 -3.1868 -2.7869 -2.7869 -2.6287 -2.6287 -2.4441 -2.4441 -2.0372 -2.0372 8.7416 8.7416 10.2644 10.2644 11.8823 11.8823 12.2445 12.2445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5291-1.0994 ( 2980 PWs) bands (ev): -48.1631 -48.1631 -21.7549 -21.7549 -21.4598 -21.4598 -20.1838 -20.1838 -20.0420 -20.0420 -19.7835 -19.7835 -5.7587 -5.7587 -3.1800 -3.1800 -2.8154 -2.8154 -2.6587 -2.6587 -2.4588 -2.4588 -2.0622 -2.0622 9.3559 9.3559 9.8633 9.8633 11.6367 11.6367 12.5030 12.5031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5291-0.9077 ( 2992 PWs) bands (ev): -48.1630 -48.1630 -21.8221 -21.8221 -21.3785 -21.3785 -20.1734 -20.1734 -20.0111 -20.0111 -19.8371 -19.8371 -5.7800 -5.7800 -3.1433 -3.1433 -2.8668 -2.8668 -2.6247 -2.6247 -2.4390 -2.4390 -2.1223 -2.1223 9.1308 9.1308 10.5245 10.5245 11.1058 11.1058 12.6932 12.6932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5291-0.7160 ( 3000 PWs) bands (ev): -48.1630 -48.1630 -21.9081 -21.9081 -21.2556 -21.2556 -20.1725 -20.1725 -19.9932 -19.9932 -19.8917 -19.8917 -5.8264 -5.8264 -3.2641 -3.2641 -2.7471 -2.7471 -2.5201 -2.5201 -2.4110 -2.4110 -2.1793 -2.1793 8.8677 8.8677 10.1437 10.1437 11.8041 11.8041 12.9614 12.9615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.5291-0.5243 ( 3003 PWs) bands (ev): -48.1632 -48.1632 -21.9719 -21.9719 -21.1448 -21.1448 -20.1863 -20.1863 -20.0328 -20.0328 -19.8860 -19.8860 -5.8750 -5.8750 -3.3977 -3.3977 -2.5635 -2.5635 -2.4127 -2.4127 -2.3842 -2.3842 -2.2283 -2.2283 8.5524 8.5524 9.7409 9.7409 12.7870 12.7870 13.5150 13.5150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3564-0.4157 ( 3002 PWs) bands (ev): -48.1637 -48.1637 -21.9639 -21.9639 -21.1676 -21.1676 -20.1752 -20.1752 -20.0185 -20.0185 -19.9016 -19.9016 -5.8997 -5.8997 -3.3243 -3.3243 -2.4844 -2.4844 -2.4623 -2.4623 -2.3252 -2.3252 -2.2345 -2.2345 7.8158 7.8158 10.4958 10.4958 12.6048 12.6048 13.0209 13.0209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3564-0.2240 ( 3007 PWs) bands (ev): -48.1646 -48.1646 -21.9570 -21.9570 -21.1849 -21.1849 -20.1653 -20.1653 -20.0204 -20.0204 -19.9084 -19.9084 -5.9125 -5.9125 -3.2577 -3.2577 -2.4304 -2.4304 -2.3946 -2.3946 -2.3244 -2.3244 -2.2061 -2.2061 7.2376 7.2376 10.8607 10.8607 11.8198 11.8198 13.4655 13.4655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3564-0.0323 ( 3010 PWs) bands (ev): -48.1651 -48.1651 -21.9121 -21.9121 -21.2631 -21.2631 -20.1571 -20.1571 -19.9926 -19.9926 -19.9184 -19.9184 -5.8874 -5.8874 -3.1320 -3.1320 -2.5328 -2.5328 -2.4230 -2.4230 -2.3271 -2.3271 -2.1157 -2.1157 7.0287 7.0287 10.8395 10.8395 11.6700 11.6700 13.4421 13.4421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3564 0.1595 ( 2994 PWs) bands (ev): -48.1651 -48.1651 -21.8460 -21.8460 -21.3576 -21.3576 -20.1587 -20.1587 -20.0085 -20.0085 -19.8739 -19.8739 -5.8353 -5.8353 -3.0742 -3.0742 -2.6059 -2.6059 -2.5156 -2.5156 -2.3805 -2.3805 -2.0363 -2.0363 7.2026 7.2026 10.6503 10.6503 11.7227 11.7227 13.0602 13.0602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3564 0.3512 ( 2984 PWs) bands (ev): -48.1645 -48.1645 -21.7875 -21.7875 -21.4276 -21.4276 -20.1675 -20.1675 -20.0326 -20.0326 -19.8246 -19.8246 -5.7811 -5.7811 -3.1249 -3.1249 -2.6627 -2.6627 -2.6005 -2.6005 -2.4182 -2.4182 -2.0114 -2.0114 7.7110 7.7110 10.7429 10.7429 11.4334 11.4334 12.5591 12.5591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3564-1.1826 ( 2986 PWs) bands (ev): -48.1637 -48.1637 -21.7694 -21.7694 -21.4447 -21.4447 -20.1755 -20.1755 -20.0329 -20.0329 -19.8089 -19.8089 -5.7513 -5.7513 -3.1522 -3.1522 -2.7806 -2.7806 -2.6657 -2.6657 -2.4094 -2.4094 -2.0493 -2.0493 8.4703 8.4703 10.7467 10.7467 11.3663 11.3663 11.9887 11.9887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3564-0.9908 ( 2992 PWs) bands (ev): -48.1630 -48.1630 -21.8038 -21.8038 -21.4011 -21.4011 -20.1734 -20.1734 -20.0120 -20.0120 -19.8327 -19.8327 -5.7593 -5.7593 -3.0889 -3.0889 -2.9033 -2.9033 -2.7421 -2.7421 -2.3632 -2.3632 -2.1268 -2.1268 9.3704 9.3704 10.3154 10.3154 11.1093 11.1093 12.2147 12.2147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3564-0.7991 ( 2990 PWs) bands (ev): -48.1627 -48.1627 -21.8681 -21.8681 -21.3160 -21.3160 -20.1692 -20.1692 -19.9819 -19.9819 -19.8832 -19.8832 -5.8005 -5.8005 -3.1233 -3.1233 -2.8944 -2.8944 -2.7014 -2.7014 -2.3188 -2.3188 -2.1977 -2.1977 9.5159 9.5159 10.4091 10.4091 10.6953 10.6953 13.1440 13.1441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.3564-0.6074 ( 2999 PWs) bands (ev): -48.1630 -48.1630 -21.9300 -21.9300 -21.2229 -21.2229 -20.1723 -20.1723 -19.9848 -19.9848 -19.9099 -19.9099 -5.8557 -5.8557 -3.2742 -3.2742 -2.6797 -2.6797 -2.5892 -2.5892 -2.3128 -2.3128 -2.2239 -2.2239 8.6628 8.6628 10.2678 10.2678 11.8838 11.8838 13.6064 13.6064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1836-0.4988 ( 3001 PWs) bands (ev): -48.1638 -48.1638 -21.8986 -21.8986 -21.2779 -21.2779 -20.1680 -20.1680 -19.9990 -19.9990 -19.8852 -19.8852 -5.8652 -5.8652 -3.1804 -3.1804 -2.6486 -2.6486 -2.5567 -2.5567 -2.3409 -2.3409 -2.1489 -2.1489 7.8331 7.8331 11.0474 11.0474 12.2143 12.2143 12.2523 12.2523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1836-0.3071 ( 3010 PWs) bands (ev): -48.1651 -48.1651 -21.9121 -21.9121 -21.2631 -21.2631 -20.1571 -20.1571 -19.9926 -19.9926 -19.9184 -19.9184 -5.8874 -5.8874 -3.1320 -3.1320 -2.5328 -2.5328 -2.4230 -2.4230 -2.3271 -2.3271 -2.1157 -2.1157 7.0287 7.0287 10.8395 10.8395 11.6700 11.6700 13.4421 13.4421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1836-0.1154 ( 3009 PWs) bands (ev): -48.1663 -48.1663 -21.9000 -21.9000 -21.2837 -21.2837 -20.1501 -20.1501 -19.9858 -19.9858 -19.9379 -19.9379 -5.8702 -5.8702 -3.0382 -3.0382 -2.5277 -2.5277 -2.4608 -2.4608 -2.1748 -2.1748 -2.0737 -2.0737 6.5792 6.5792 10.1253 10.1253 11.7945 11.7945 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1836 0.0763 ( 2998 PWs) bands (ev): -48.1667 -48.1667 -21.8683 -21.8683 -21.3282 -21.3282 -20.1504 -20.1504 -19.9886 -19.9886 -19.9292 -19.9292 -5.8201 -5.8201 -3.0040 -3.0040 -2.5657 -2.5657 -2.5019 -2.5019 -2.1680 -2.1680 -1.9973 -1.9973 6.5503 6.5503 9.6834 9.6834 11.8442 11.8442 14.6215 14.6216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1836 0.2680 ( 3005 PWs) bands (ev): -48.1663 -48.1663 -21.8308 -21.8308 -21.3755 -21.3755 -20.1521 -20.1521 -20.0030 -20.0030 -19.9005 -19.9005 -5.7626 -5.7626 -3.0588 -3.0588 -2.6149 -2.6149 -2.5550 -2.5550 -2.2312 -2.2312 -1.9709 -1.9709 6.9190 6.9190 9.6675 9.6675 11.7393 11.7393 14.0420 14.0420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1836-1.2657 ( 3000 PWs) bands (ev): -48.1651 -48.1651 -21.8041 -21.8041 -21.4051 -21.4051 -20.1590 -20.1590 -20.0088 -20.0088 -19.8730 -19.8730 -5.7273 -5.7273 -3.1071 -3.1071 -2.7285 -2.7285 -2.6309 -2.6309 -2.2765 -2.2765 -2.0139 -2.0139 7.5862 7.5862 10.1060 10.1060 11.4578 11.4578 13.0182 13.0182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1836-1.0740 ( 3003 PWs) bands (ev): -48.1638 -48.1638 -21.8015 -21.8015 -21.4043 -21.4043 -20.1687 -20.1687 -20.0086 -20.0086 -19.8518 -19.8518 -5.7292 -5.7292 -3.0907 -3.0907 -2.8334 -2.8334 -2.7659 -2.7659 -2.2753 -2.2753 -2.0979 -2.0979 8.4480 8.4480 10.8438 10.8438 11.0623 11.0623 11.9605 11.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1836-0.8823 ( 2987 PWs) bands (ev): -48.1629 -48.1629 -21.8256 -21.8256 -21.3719 -21.3719 -20.1732 -20.1732 -20.0092 -20.0092 -19.8432 -19.8432 -5.7640 -5.7640 -3.0085 -3.0085 -2.9782 -2.9782 -2.7966 -2.7966 -2.2567 -2.2567 -2.1750 -2.1750 9.3877 9.3877 10.1630 10.1630 11.2585 11.2585 12.0941 12.0941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.1836-0.6905 ( 2990 PWs) bands (ev): -48.1630 -48.1630 -21.8645 -21.8645 -21.3216 -21.3216 -20.1731 -20.1731 -20.0065 -20.0065 -19.8549 -19.8549 -5.8166 -5.8166 -3.1317 -3.1317 -2.8278 -2.8278 -2.7180 -2.7180 -2.2885 -2.2885 -2.1776 -2.1776 8.8579 8.8579 10.6909 10.6909 11.1831 11.1831 13.2354 13.2354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0109-0.5820 ( 2986 PWs) bands (ev): -48.1637 -48.1637 -21.8194 -21.8194 -21.3851 -21.3851 -20.1756 -20.1756 -20.0326 -20.0326 -19.8157 -19.8157 -5.8153 -5.8153 -3.1387 -3.1387 -2.7445 -2.7445 -2.6226 -2.6226 -2.3951 -2.3951 -2.0701 -2.0701 8.1569 8.1569 10.9194 10.9194 11.8502 11.8502 12.1708 12.1708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0109-0.3903 ( 2994 PWs) bands (ev): -48.1651 -48.1651 -21.8460 -21.8460 -21.3576 -21.3576 -20.1587 -20.1587 -20.0085 -20.0085 -19.8739 -19.8739 -5.8353 -5.8353 -3.0742 -3.0742 -2.6059 -2.6059 -2.5156 -2.5156 -2.3805 -2.3805 -2.0363 -2.0363 7.2026 7.2026 10.6503 10.6503 11.7227 11.7227 13.0602 13.0602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0109-0.1985 ( 2998 PWs) bands (ev): -48.1667 -48.1667 -21.8683 -21.8683 -21.3282 -21.3282 -20.1504 -20.1504 -19.9886 -19.9886 -19.9292 -19.9292 -5.8201 -5.8201 -3.0040 -3.0040 -2.5657 -2.5657 -2.5019 -2.5019 -2.1680 -2.1680 -1.9973 -1.9973 6.5503 6.5503 9.6834 9.6834 11.8442 11.8442 14.6216 14.6216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0109-0.0068 ( 3018 PWs) bands (ev): -48.1678 -48.1678 -21.8771 -21.8771 -21.3106 -21.3106 -20.1563 -20.1563 -20.0020 -20.0020 -19.9335 -19.9335 -5.7733 -5.7733 -3.0168 -3.0168 -2.5526 -2.5526 -2.4860 -2.4860 -2.0133 -2.0133 -1.9629 -1.9629 6.2986 6.2986 9.0059 9.0059 11.8752 11.8752 15.8797 15.8797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0109 0.1849 ( 3011 PWs) bands (ev): -48.1678 -48.1678 -21.8670 -21.8670 -21.3207 -21.3207 -20.1569 -20.1569 -20.0024 -20.0024 -19.9346 -19.9346 -5.7200 -5.7200 -3.0816 -3.0816 -2.5554 -2.5554 -2.5132 -2.5132 -2.0222 -2.0222 -1.9320 -1.9320 6.4698 6.4698 8.7925 8.7925 11.8310 11.8310 15.9289 15.9289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0109-1.3488 ( 2999 PWs) bands (ev): -48.1667 -48.1667 -21.8407 -21.8407 -21.3561 -21.3561 -20.1511 -20.1511 -19.9864 -19.9864 -19.9364 -19.9364 -5.6909 -5.6909 -3.1178 -3.1178 -2.6611 -2.6611 -2.5556 -2.5556 -2.1084 -2.1084 -1.9678 -1.9678 6.9789 6.9789 9.1160 9.1160 11.6922 11.6922 14.5470 14.5470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0109-1.1571 ( 3005 PWs) bands (ev): -48.1651 -48.1651 -21.8105 -21.8105 -21.3938 -21.3938 -20.1587 -20.1587 -20.0061 -20.0061 -19.8825 -19.8825 -5.6978 -5.6978 -3.1039 -3.1039 -2.8244 -2.8244 -2.6224 -2.6224 -2.2168 -2.2168 -2.0255 -2.0255 7.7115 7.7115 9.9303 9.9303 11.3485 11.3485 13.0672 13.0672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0109-0.9654 ( 2983 PWs) bands (ev): -48.1637 -48.1637 -21.7937 -21.7937 -21.4115 -21.4115 -20.1752 -20.1752 -20.0313 -20.0313 -19.8211 -19.8211 -5.7307 -5.7307 -3.0696 -3.0696 -2.9680 -2.9680 -2.6740 -2.6740 -2.2981 -2.2981 -2.0698 -2.0698 8.6181 8.6181 10.5608 10.5608 11.0696 11.0696 12.1139 12.1139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0109-0.7737 ( 2986 PWs) bands (ev): -48.1631 -48.1631 -21.7986 -21.7986 -21.4054 -21.4054 -20.1840 -20.1840 -20.0414 -20.0414 -19.7945 -19.7945 -5.7745 -5.7745 -3.1265 -3.1265 -2.9114 -2.9114 -2.6772 -2.6772 -2.3509 -2.3509 -2.0843 -2.0843 9.2024 9.2024 9.9163 9.9163 11.7322 11.7322 12.3884 12.3884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1619-0.6651 ( 2987 PWs) bands (ev): -48.1634 -48.1634 -21.7573 -21.7573 -21.4574 -21.4574 -20.1866 -20.1866 -20.0508 -20.0508 -19.7746 -19.7746 -5.7730 -5.7730 -3.1868 -3.1868 -2.7869 -2.7869 -2.6287 -2.6287 -2.4441 -2.4441 -2.0372 -2.0372 8.7416 8.7416 10.2644 10.2644 11.8823 11.8823 12.2445 12.2445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1619-0.4734 ( 2984 PWs) bands (ev): -48.1645 -48.1645 -21.7875 -21.7875 -21.4276 -21.4276 -20.1675 -20.1675 -20.0326 -20.0326 -19.8246 -19.8246 -5.7811 -5.7811 -3.1249 -3.1249 -2.6627 -2.6627 -2.6005 -2.6005 -2.4182 -2.4182 -2.0114 -2.0114 7.7110 7.7110 10.7429 10.7429 11.4334 11.4334 12.5591 12.5591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1619-0.2817 ( 3005 PWs) bands (ev): -48.1663 -48.1663 -21.8308 -21.8308 -21.3755 -21.3755 -20.1521 -20.1521 -20.0030 -20.0030 -19.9005 -19.9005 -5.7626 -5.7626 -3.0588 -3.0588 -2.6149 -2.6149 -2.5550 -2.5550 -2.2312 -2.2312 -1.9709 -1.9709 6.9190 6.9190 9.6675 9.6675 11.7393 11.7393 14.0420 14.0420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1619-0.0900 ( 3011 PWs) bands (ev): -48.1678 -48.1678 -21.8670 -21.8670 -21.3207 -21.3207 -20.1569 -20.1569 -20.0024 -20.0024 -19.9346 -19.9346 -5.7200 -5.7200 -3.0816 -3.0816 -2.5554 -2.5554 -2.5132 -2.5132 -2.0222 -2.0222 -1.9320 -1.9320 6.4698 6.4698 8.7925 8.7925 11.8310 11.8310 15.9289 15.9289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1619 0.1018 ( 3022 PWs) bands (ev): -48.1684 -48.1684 -21.8799 -21.8799 -21.2960 -21.2960 -20.1674 -20.1674 -20.0167 -20.0167 -19.9307 -19.9307 -5.6769 -5.6769 -3.1400 -3.1400 -2.5286 -2.5286 -2.4910 -2.4910 -1.9438 -1.9438 -1.9017 -1.9017 6.4066 6.4066 8.3698 8.3698 11.8323 11.8323 17.5889 17.6631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1619-1.4320 ( 3009 PWs) bands (ev): -48.1678 -48.1678 -21.8635 -21.8635 -21.3206 -21.3206 -20.1574 -20.1574 -20.0005 -20.0005 -19.9423 -19.9423 -5.6615 -5.6615 -3.1565 -3.1565 -2.5821 -2.5821 -2.5188 -2.5188 -1.9952 -1.9952 -1.9293 -1.9293 6.6816 6.6816 8.5366 8.5366 11.7765 11.7765 15.9072 15.9072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1619-1.2403 ( 3003 PWs) bands (ev): -48.1663 -48.1663 -21.8243 -21.8243 -21.3770 -21.3770 -20.1519 -20.1519 -19.9990 -19.9990 -19.9135 -19.9135 -5.6800 -5.6800 -3.1246 -3.1246 -2.7288 -2.7288 -2.5594 -2.5594 -2.1553 -2.1553 -1.9696 -1.9696 7.2185 7.2185 9.2702 9.2702 11.6025 11.6025 14.0467 14.0467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1619-1.0485 ( 2990 PWs) bands (ev): -48.1646 -48.1646 -21.7803 -21.7803 -21.4310 -21.4310 -20.1672 -20.1672 -20.0316 -20.0316 -19.8335 -19.8335 -5.7147 -5.7147 -3.1096 -3.1096 -2.8669 -2.8669 -2.6012 -2.6012 -2.3135 -2.3135 -2.0105 -2.0105 7.9939 7.9939 10.3796 10.3796 11.1002 11.1002 12.6476 12.6476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1619-0.8568 ( 2983 PWs) bands (ev): -48.1634 -48.1634 -21.7539 -21.7539 -21.4593 -21.4593 -20.1864 -20.1864 -20.0506 -20.0506 -19.7778 -19.7778 -5.7482 -5.7482 -3.1670 -3.1670 -2.8781 -2.8781 -2.6282 -2.6282 -2.4045 -2.4045 -2.0368 -2.0368 8.9614 8.9614 10.0738 10.0738 11.6274 11.6274 12.0870 12.0870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-1.2201 0.0000 ( 2980 PWs) bands (ev): -48.1631 -48.1631 -21.7549 -21.7549 -21.4598 -21.4598 -20.1838 -20.1838 -20.0420 -20.0420 -19.7835 -19.7835 -5.7587 -5.7587 -3.1800 -3.1800 -2.8154 -2.8154 -2.6587 -2.6587 -2.4588 -2.4588 -2.0622 -2.0622 9.3559 9.3559 9.8633 9.8633 11.6367 11.6367 12.5030 12.5030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-1.2201 0.1917 ( 2986 PWs) bands (ev): -48.1637 -48.1637 -21.7694 -21.7694 -21.4447 -21.4447 -20.1755 -20.1755 -20.0329 -20.0329 -19.8089 -19.8089 -5.7513 -5.7513 -3.1522 -3.1522 -2.7806 -2.7806 -2.6657 -2.6657 -2.4094 -2.4094 -2.0493 -2.0493 8.4703 8.4703 10.7467 10.7467 11.3663 11.3663 11.9887 11.9887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-1.2201 0.3834 ( 3000 PWs) bands (ev): -48.1651 -48.1651 -21.8041 -21.8041 -21.4051 -21.4051 -20.1590 -20.1590 -20.0088 -20.0088 -19.8730 -19.8730 -5.7273 -5.7273 -3.1071 -3.1071 -2.7285 -2.7285 -2.6309 -2.6309 -2.2765 -2.2765 -2.0139 -2.0139 7.5862 7.5862 10.1060 10.1060 11.4578 11.4578 13.0182 13.0182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-1.2201 0.5751 ( 2999 PWs) bands (ev): -48.1667 -48.1667 -21.8407 -21.8407 -21.3561 -21.3561 -20.1511 -20.1511 -19.9864 -19.9864 -19.9364 -19.9364 -5.6909 -5.6909 -3.1178 -3.1178 -2.6611 -2.6611 -2.5556 -2.5556 -2.1084 -2.1084 -1.9678 -1.9678 6.9789 6.9789 9.1160 9.1160 11.6922 11.6922 14.5470 14.5470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-1.2201 0.7669 ( 3009 PWs) bands (ev): -48.1678 -48.1678 -21.8635 -21.8635 -21.3206 -21.3206 -20.1574 -20.1574 -20.0005 -20.0005 -19.9423 -19.9423 -5.6615 -5.6615 -3.1565 -3.1565 -2.5821 -2.5821 -2.5188 -2.5188 -1.9952 -1.9952 -1.9293 -1.9293 6.6816 6.6816 8.5366 8.5366 11.7765 11.7765 15.9072 15.9072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-1.2201-0.7669 ( 3009 PWs) bands (ev): -48.1678 -48.1678 -21.8635 -21.8635 -21.3206 -21.3206 -20.1574 -20.1574 -20.0005 -20.0005 -19.9423 -19.9423 -5.6615 -5.6615 -3.1565 -3.1565 -2.5821 -2.5821 -2.5188 -2.5188 -1.9952 -1.9952 -1.9293 -1.9293 6.6816 6.6816 8.5366 8.5366 11.7765 11.7765 15.9072 15.9072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-1.2201-0.5751 ( 2999 PWs) bands (ev): -48.1667 -48.1667 -21.8407 -21.8407 -21.3561 -21.3561 -20.1511 -20.1511 -19.9864 -19.9864 -19.9364 -19.9364 -5.6909 -5.6909 -3.1178 -3.1178 -2.6611 -2.6611 -2.5556 -2.5556 -2.1084 -2.1084 -1.9678 -1.9678 6.9789 6.9789 9.1160 9.1160 11.6922 11.6922 14.5470 14.5470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-1.2201-0.3834 ( 3000 PWs) bands (ev): -48.1651 -48.1651 -21.8041 -21.8041 -21.4051 -21.4051 -20.1590 -20.1590 -20.0088 -20.0088 -19.8730 -19.8730 -5.7273 -5.7273 -3.1071 -3.1071 -2.7285 -2.7285 -2.6309 -2.6309 -2.2765 -2.2765 -2.0139 -2.0139 7.5862 7.5862 10.1060 10.1060 11.4578 11.4578 13.0182 13.0182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-1.2201-0.1917 ( 2986 PWs) bands (ev): -48.1637 -48.1637 -21.7694 -21.7694 -21.4447 -21.4447 -20.1755 -20.1755 -20.0329 -20.0329 -19.8089 -19.8089 -5.7513 -5.7513 -3.1522 -3.1522 -2.7806 -2.7806 -2.6657 -2.6657 -2.4094 -2.4094 -2.0493 -2.0493 8.4703 8.4703 10.7467 10.7467 11.3663 11.3663 11.9887 11.9887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-1.0474-0.0831 ( 2992 PWs) bands (ev): -48.1630 -48.1630 -21.8221 -21.8221 -21.3785 -21.3785 -20.1734 -20.1734 -20.0111 -20.0111 -19.8371 -19.8371 -5.7800 -5.7800 -3.1433 -3.1433 -2.8668 -2.8668 -2.6247 -2.6247 -2.4390 -2.4390 -2.1223 -2.1223 9.1308 9.1308 10.5245 10.5245 11.1058 11.1058 12.6932 12.6932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-1.0474 0.1086 ( 2992 PWs) bands (ev): -48.1630 -48.1630 -21.8038 -21.8038 -21.4011 -21.4011 -20.1734 -20.1734 -20.0120 -20.0120 -19.8327 -19.8327 -5.7593 -5.7593 -3.0889 -3.0889 -2.9033 -2.9033 -2.7421 -2.7421 -2.3632 -2.3632 -2.1268 -2.1268 9.3704 9.3704 10.3154 10.3154 11.1093 11.1093 12.2147 12.2147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-1.0474 0.3003 ( 3003 PWs) bands (ev): -48.1638 -48.1638 -21.8015 -21.8015 -21.4043 -21.4043 -20.1687 -20.1687 -20.0086 -20.0086 -19.8518 -19.8518 -5.7292 -5.7292 -3.0907 -3.0907 -2.8334 -2.8334 -2.7659 -2.7659 -2.2753 -2.2753 -2.0979 -2.0979 8.4480 8.4480 10.8438 10.8438 11.0623 11.0623 11.9605 11.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-1.0474 0.4920 ( 3005 PWs) bands (ev): -48.1651 -48.1651 -21.8105 -21.8105 -21.3938 -21.3938 -20.1587 -20.1587 -20.0061 -20.0061 -19.8825 -19.8825 -5.6978 -5.6978 -3.1039 -3.1039 -2.8244 -2.8244 -2.6224 -2.6224 -2.2168 -2.2168 -2.0255 -2.0255 7.7115 7.7115 9.9303 9.9303 11.3485 11.3485 13.0672 13.0672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-1.0474 0.6837 ( 3003 PWs) bands (ev): -48.1663 -48.1663 -21.8243 -21.8243 -21.3770 -21.3770 -20.1519 -20.1519 -19.9990 -19.9990 -19.9135 -19.9135 -5.6800 -5.6800 -3.1246 -3.1246 -2.7288 -2.7288 -2.5594 -2.5594 -2.1553 -2.1553 -1.9696 -1.9696 7.2185 7.2185 9.2702 9.2702 11.6025 11.6025 14.0467 14.0467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-1.0474-0.8500 ( 2999 PWs) bands (ev): -48.1667 -48.1667 -21.8407 -21.8407 -21.3561 -21.3561 -20.1511 -20.1511 -19.9864 -19.9864 -19.9364 -19.9364 -5.6909 -5.6909 -3.1178 -3.1178 -2.6611 -2.6611 -2.5556 -2.5556 -2.1084 -2.1084 -1.9678 -1.9678 6.9789 6.9789 9.1160 9.1160 11.6922 11.6922 14.5470 14.5470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-1.0474-0.6583 ( 3008 PWs) bands (ev): -48.1663 -48.1663 -21.8550 -21.8550 -21.3374 -21.3374 -20.1512 -20.1512 -19.9924 -19.9924 -19.9281 -19.9281 -5.7268 -5.7268 -3.1036 -3.1036 -2.7013 -2.7013 -2.5268 -2.5268 -2.1354 -2.1354 -2.0055 -2.0055 7.0381 7.0381 9.4839 9.4839 11.6247 11.6247 14.1278 14.1278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-1.0474-0.4666 ( 3014 PWs) bands (ev): -48.1651 -48.1651 -21.8584 -21.8584 -21.3326 -21.3326 -20.1580 -20.1580 -20.0006 -20.0006 -19.8995 -19.8995 -5.7648 -5.7648 -3.1369 -3.1369 -2.6999 -2.6999 -2.5678 -2.5678 -2.2370 -2.2370 -2.0589 -2.0589 7.4404 7.4404 10.2598 10.2598 11.4156 11.4156 13.2322 13.2322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-1.0474-0.2749 ( 2997 PWs) bands (ev): -48.1638 -48.1638 -21.8455 -21.8455 -21.3489 -21.3489 -20.1684 -20.1684 -20.0054 -20.0054 -19.8641 -19.8641 -5.7841 -5.7841 -3.1726 -3.1726 -2.7347 -2.7347 -2.6058 -2.6058 -2.3732 -2.3732 -2.1018 -2.1018 8.1698 8.1698 10.8753 10.8753 11.5649 11.5649 12.0918 12.0918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.8746-0.1663 ( 3000 PWs) bands (ev): -48.1630 -48.1630 -21.9081 -21.9081 -21.2556 -21.2556 -20.1725 -20.1725 -19.9932 -19.9932 -19.8917 -19.8917 -5.8264 -5.8264 -3.2641 -3.2641 -2.7471 -2.7471 -2.5201 -2.5201 -2.4110 -2.4110 -2.1793 -2.1793 8.8677 8.8677 10.1437 10.1437 11.8041 11.8041 12.9614 12.9614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.8746 0.0254 ( 2990 PWs) bands (ev): -48.1627 -48.1627 -21.8681 -21.8681 -21.3160 -21.3160 -20.1692 -20.1692 -19.9819 -19.9819 -19.8832 -19.8832 -5.8005 -5.8005 -3.1233 -3.1233 -2.8944 -2.8944 -2.7014 -2.7014 -2.3188 -2.3188 -2.1977 -2.1977 9.5159 9.5159 10.4091 10.4091 10.6953 10.6953 13.1440 13.1440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.8746 0.2172 ( 2987 PWs) bands (ev): -48.1629 -48.1629 -21.8256 -21.8256 -21.3719 -21.3719 -20.1732 -20.1732 -20.0092 -20.0092 -19.8432 -19.8432 -5.7640 -5.7640 -3.0085 -3.0085 -2.9782 -2.9782 -2.7966 -2.7966 -2.2567 -2.2567 -2.1750 -2.1750 9.3877 9.3877 10.1630 10.1630 11.2585 11.2585 12.0941 12.0941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.8746 0.4089 ( 2983 PWs) bands (ev): -48.1637 -48.1637 -21.7937 -21.7937 -21.4115 -21.4115 -20.1752 -20.1752 -20.0313 -20.0313 -19.8211 -19.8211 -5.7307 -5.7307 -3.0696 -3.0696 -2.9680 -2.9680 -2.6740 -2.6740 -2.2981 -2.2981 -2.0698 -2.0698 8.6181 8.6181 10.5608 10.5608 11.0696 11.0696 12.1139 12.1139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.8746 0.6006 ( 2990 PWs) bands (ev): -48.1646 -48.1646 -21.7803 -21.7803 -21.4310 -21.4310 -20.1672 -20.1672 -20.0316 -20.0316 -19.8335 -19.8335 -5.7147 -5.7147 -3.1096 -3.1096 -2.8669 -2.8669 -2.6012 -2.6012 -2.3135 -2.3135 -2.0105 -2.0105 7.9939 7.9939 10.3796 10.3796 11.1002 11.1002 12.6476 12.6476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.8746-0.9331 ( 3000 PWs) bands (ev): -48.1651 -48.1651 -21.8041 -21.8041 -21.4051 -21.4051 -20.1590 -20.1590 -20.0088 -20.0088 -19.8730 -19.8730 -5.7273 -5.7273 -3.1071 -3.1071 -2.7285 -2.7285 -2.6309 -2.6309 -2.2765 -2.2765 -2.0139 -2.0139 7.5862 7.5862 10.1060 10.1060 11.4578 11.4578 13.0182 13.0182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.8746-0.7414 ( 3014 PWs) bands (ev): -48.1651 -48.1651 -21.8584 -21.8584 -21.3326 -21.3326 -20.1580 -20.1580 -20.0006 -20.0006 -19.8995 -19.8995 -5.7648 -5.7648 -3.1369 -3.1369 -2.6999 -2.6999 -2.5678 -2.5678 -2.2370 -2.2370 -2.0589 -2.0589 7.4404 7.4404 10.2598 10.2598 11.4156 11.4156 13.2322 13.2322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.8746-0.5497 ( 3011 PWs) bands (ev): -48.1646 -48.1646 -21.9071 -21.9071 -21.2573 -21.2573 -20.1658 -20.1658 -20.0246 -20.0246 -19.8863 -19.8863 -5.8065 -5.8065 -3.2365 -3.2365 -2.6595 -2.6595 -2.5053 -2.5053 -2.2470 -2.2470 -2.1152 -2.1152 7.6110 7.6110 10.6230 10.6230 11.2234 11.2234 13.1731 13.1731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.8746-0.3580 ( 3001 PWs) bands (ev): -48.1637 -48.1637 -21.9252 -21.9252 -21.2266 -21.2266 -20.1751 -20.1751 -20.0228 -20.0228 -19.8803 -19.8803 -5.8300 -5.8300 -3.3033 -3.3033 -2.6363 -2.6363 -2.5069 -2.5069 -2.3193 -2.3193 -2.1642 -2.1642 8.1138 8.1138 10.3849 10.3849 11.8912 11.8912 12.7447 12.7448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.7019-0.2494 ( 3003 PWs) bands (ev): -48.1632 -48.1632 -21.9719 -21.9719 -21.1448 -21.1448 -20.1863 -20.1863 -20.0328 -20.0328 -19.8860 -19.8860 -5.8750 -5.8750 -3.3977 -3.3977 -2.5635 -2.5635 -2.4127 -2.4127 -2.3842 -2.3842 -2.2283 -2.2283 8.5524 8.5524 9.7409 9.7409 12.7870 12.7870 13.5150 13.5150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.7019-0.0577 ( 2999 PWs) bands (ev): -48.1630 -48.1630 -21.9300 -21.9300 -21.2229 -21.2229 -20.1723 -20.1723 -19.9848 -19.9848 -19.9099 -19.9099 -5.8557 -5.8557 -3.2742 -3.2742 -2.6797 -2.6797 -2.5892 -2.5892 -2.3128 -2.3128 -2.2239 -2.2239 8.6628 8.6628 10.2678 10.2678 11.8838 11.8838 13.6064 13.6064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.7019 0.1340 ( 2990 PWs) bands (ev): -48.1630 -48.1630 -21.8645 -21.8645 -21.3216 -21.3216 -20.1731 -20.1731 -20.0065 -20.0065 -19.8549 -19.8549 -5.8166 -5.8166 -3.1317 -3.1317 -2.8278 -2.8278 -2.7180 -2.7180 -2.2885 -2.2885 -2.1776 -2.1776 8.8579 8.8579 10.6909 10.6909 11.1831 11.1831 13.2354 13.2354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.7019 0.3257 ( 2986 PWs) bands (ev): -48.1631 -48.1631 -21.7986 -21.7986 -21.4054 -21.4054 -20.1840 -20.1840 -20.0414 -20.0414 -19.7945 -19.7945 -5.7745 -5.7745 -3.1265 -3.1265 -2.9114 -2.9114 -2.6772 -2.6772 -2.3509 -2.3509 -2.0843 -2.0843 9.2024 9.2024 9.9163 9.9163 11.7322 11.7322 12.3884 12.3884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.7019 0.5174 ( 2983 PWs) bands (ev): -48.1634 -48.1634 -21.7539 -21.7539 -21.4593 -21.4593 -20.1864 -20.1864 -20.0506 -20.0506 -19.7778 -19.7778 -5.7482 -5.7482 -3.1670 -3.1670 -2.8781 -2.8781 -2.6282 -2.6282 -2.4045 -2.4045 -2.0368 -2.0368 8.9614 8.9614 10.0738 10.0738 11.6274 11.6274 12.0870 12.0870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.7019-1.0163 ( 2986 PWs) bands (ev): -48.1637 -48.1637 -21.7694 -21.7694 -21.4447 -21.4447 -20.1755 -20.1755 -20.0329 -20.0329 -19.8089 -19.8089 -5.7513 -5.7513 -3.1522 -3.1522 -2.7806 -2.7806 -2.6657 -2.6657 -2.4094 -2.4094 -2.0493 -2.0493 8.4703 8.4703 10.7467 10.7467 11.3663 11.3663 11.9887 11.9887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.7019-0.8246 ( 2997 PWs) bands (ev): -48.1638 -48.1638 -21.8455 -21.8455 -21.3489 -21.3489 -20.1684 -20.1684 -20.0054 -20.0054 -19.8641 -19.8641 -5.7841 -5.7841 -3.1726 -3.1726 -2.7347 -2.7347 -2.6058 -2.6058 -2.3732 -2.3732 -2.1018 -2.1018 8.1698 8.1698 10.8753 10.8753 11.5649 11.5649 12.0918 12.0918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.7019-0.6328 ( 3001 PWs) bands (ev): -48.1637 -48.1637 -21.9252 -21.9252 -21.2266 -21.2266 -20.1751 -20.1751 -20.0228 -20.0228 -19.8803 -19.8803 -5.8300 -5.8300 -3.3033 -3.3033 -2.6363 -2.6363 -2.5069 -2.5069 -2.3193 -2.3193 -2.1642 -2.1642 8.1138 8.1138 10.3849 10.3849 11.8912 11.8912 12.7447 12.7448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.7019-0.4411 ( 2990 PWs) bands (ev): -48.1634 -48.1634 -21.9719 -21.9719 -21.1417 -21.1417 -20.1908 -20.1908 -20.0493 -20.0493 -19.8718 -19.8718 -5.8655 -5.8655 -3.4077 -3.4077 -2.5508 -2.5508 -2.4458 -2.4458 -2.2884 -2.2884 -2.2309 -2.2309 8.3000 8.3000 9.8533 9.8533 12.5529 12.5529 13.1208 13.1208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2188 ev ! total energy = -196.23660689 Ry Harris-Foulkes estimate = -196.23660689 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -144.09470183 Ry hartree contribution = 81.85943184 Ry xc contribution = -34.77653595 Ry ewald contribution = -99.22480095 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file NaHF2.save init_run : 6.92s CPU 7.15s WALL ( 1 calls) electrons : 162.03s CPU 166.72s WALL ( 1 calls) Called by init_run: wfcinit : 6.82s CPU 6.97s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 138.82s CPU 143.17s WALL ( 7 calls) sum_band : 23.07s CPU 23.37s WALL ( 7 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.03s WALL ( 8 calls) newd : 0.03s CPU 0.03s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.23s WALL ( 5475 calls) cegterg : 137.04s CPU 138.95s WALL ( 2555 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.53s WALL ( 2555 calls) addusdens : 0.03s CPU 0.03s WALL ( 7 calls) Called by *egterg: h_psi : 111.06s CPU 112.85s WALL ( 9829 calls) s_psi : 0.92s CPU 0.86s WALL ( 9829 calls) g_psi : 0.16s CPU 0.13s WALL ( 6909 calls) cdiaghg : 24.97s CPU 25.33s WALL ( 9464 calls) cegterg:over : 2.08s CPU 2.11s WALL ( 6909 calls) cegterg:upda : 1.61s CPU 1.65s WALL ( 6909 calls) cegterg:last : 0.82s CPU 0.78s WALL ( 2555 calls) cdiaghg:chol : 1.26s CPU 1.35s WALL ( 9464 calls) cdiaghg:inve : 0.32s CPU 0.35s WALL ( 9464 calls) cdiaghg:para : 1.72s CPU 1.66s WALL ( 18928 calls) Called by h_psi: h_psi:vloc : 108.71s CPU 110.20s WALL ( 9829 calls) h_psi:vnl : 2.29s CPU 2.57s WALL ( 9829 calls) add_vuspsi : 1.02s CPU 1.05s WALL ( 9829 calls) General routines calbec : 1.80s CPU 1.97s WALL ( 12384 calls) fft : 0.07s CPU 0.07s WALL ( 232 calls) ffts : 0.01s CPU 0.01s WALL ( 60 calls) fftw : 122.34s CPU 123.83s WALL ( 1022648 calls) interpolate : 0.04s CPU 0.03s WALL ( 60 calls) Parallel routines fft_scatter : 34.84s CPU 34.91s WALL ( 1022940 calls) PWSCF : 2m58.61s CPU 3m13.59s WALL This run was terminated on: 17:59:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=