Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:29:16 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 Atomic positions and unit cell read from directory: ./Rb3Bi.save/ file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 112 45 12 4734 1205 181 Max 113 46 13 4738 1229 187 Sum 4057 1639 463 170463 43655 6615 bravais-lattice index = 14 lattice parameter (alat) = 11.3500 a.u. unit-cell volume = 1033.8875 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.350006 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Bi 15.00 208.98040 Bi( 1.00) Rb 9.00 85.46780 Rb( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 254 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039370 k( 2) = ( 0.0135135 -0.0078020 0.0110337), wk = 0.0039370 k( 3) = ( 0.0270270 -0.0156041 0.0220675), wk = 0.0039370 k( 4) = ( 0.0405405 -0.0234061 0.0331012), wk = 0.0039370 k( 5) = ( 0.0540540 -0.0312081 0.0441349), wk = 0.0039370 k( 6) = ( 0.0675676 -0.0390102 0.0551687), wk = 0.0039370 k( 7) = ( 0.0810811 -0.0468122 0.0662024), wk = 0.0039370 k( 8) = ( 0.0945946 -0.0546142 0.0772362), wk = 0.0039370 k( 9) = ( 0.1081081 -0.0624162 0.0882699), wk = 0.0039370 k( 10) = ( 0.1216216 -0.0702183 0.0993036), wk = 0.0039370 k( 11) = ( 0.1351351 -0.0780203 0.1103374), wk = 0.0039370 k( 12) = ( 0.1486486 -0.0858223 0.1213711), wk = 0.0039370 k( 13) = ( 0.1621622 -0.0936244 0.1324048), wk = 0.0039370 k( 14) = ( 0.1756757 -0.1014264 0.1434386), wk = 0.0039370 k( 15) = ( 0.1891892 -0.1092284 0.1544723), wk = 0.0039370 k( 16) = ( 0.2027027 -0.1170305 0.1655061), wk = 0.0039370 k( 17) = ( 0.2162162 -0.1248325 0.1765398), wk = 0.0039370 k( 18) = ( 0.2297297 -0.1326345 0.1875735), wk = 0.0039370 k( 19) = ( 0.2432432 -0.1404366 0.1986073), wk = 0.0039370 k( 20) = ( 0.2567568 -0.1482386 0.2096410), wk = 0.0039370 k( 21) = ( 0.2702703 -0.1560406 0.2206748), wk = 0.0039370 k( 22) = ( 0.2837838 -0.1638426 0.2317085), wk = 0.0039370 k( 23) = ( 0.2972973 -0.1716447 0.2427422), wk = 0.0039370 k( 24) = ( 0.3108108 -0.1794467 0.2537760), wk = 0.0039370 k( 25) = ( 0.3243243 -0.1872487 0.2648097), wk = 0.0039370 k( 26) = ( 0.3378378 -0.1950508 0.2758434), wk = 0.0039370 k( 27) = ( 0.3513514 -0.2028528 0.2868772), wk = 0.0039370 k( 28) = ( 0.3648649 -0.2106548 0.2979109), wk = 0.0039370 k( 29) = ( 0.3783784 -0.2184569 0.3089447), wk = 0.0039370 k( 30) = ( 0.3918919 -0.2262589 0.3199784), wk = 0.0039370 k( 31) = ( 0.4054054 -0.2340609 0.3310121), wk = 0.0039370 k( 32) = ( 0.4189189 -0.2418630 0.3420459), wk = 0.0039370 k( 33) = ( 0.4324324 -0.2496650 0.3530796), wk = 0.0039370 k( 34) = ( 0.4459459 -0.2574670 0.3641133), wk = 0.0039370 k( 35) = ( 0.4594595 -0.2652690 0.3751471), wk = 0.0039370 k( 36) = ( 0.4729730 -0.2730711 0.3861808), wk = 0.0039370 k( 37) = ( 0.4864865 -0.2808731 0.3972146), wk = 0.0039370 k( 38) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0039370 k( 39) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0039370 k( 40) = ( 0.5000000 -0.2734817 0.4189917), wk = 0.0039370 k( 41) = ( 0.5000000 -0.2582883 0.4297350), wk = 0.0039370 k( 42) = ( 0.5000000 -0.2430949 0.4404784), wk = 0.0039370 k( 43) = ( 0.5000000 -0.2279014 0.4512218), wk = 0.0039370 k( 44) = ( 0.5000000 -0.2127080 0.4619652), wk = 0.0039370 k( 45) = ( 0.5000000 -0.1975146 0.4727085), wk = 0.0039370 k( 46) = ( 0.5000000 -0.1823211 0.4834519), wk = 0.0039370 k( 47) = ( 0.5000000 -0.1671277 0.4941953), wk = 0.0039370 k( 48) = ( 0.5000000 -0.1519343 0.5049387), wk = 0.0039370 k( 49) = ( 0.5000000 -0.1367409 0.5156821), wk = 0.0039370 k( 50) = ( 0.5000000 -0.1215474 0.5264254), wk = 0.0039370 k( 51) = ( 0.5000000 -0.1063540 0.5371688), wk = 0.0039370 k( 52) = ( 0.5000000 -0.0911606 0.5479122), wk = 0.0039370 k( 53) = ( 0.5000000 -0.0759671 0.5586556), wk = 0.0039370 k( 54) = ( 0.5000000 -0.0607737 0.5693989), wk = 0.0039370 k( 55) = ( 0.5000000 -0.0455803 0.5801423), wk = 0.0039370 k( 56) = ( 0.5000000 -0.0303869 0.5908857), wk = 0.0039370 k( 57) = ( 0.5000000 -0.0151934 0.6016291), wk = 0.0039370 k( 58) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0039370 k( 59) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0039370 k( 60) = ( 0.4910714 0.0154647 0.6123724), wk = 0.0039370 k( 61) = ( 0.4821429 0.0309295 0.6123724), wk = 0.0039370 k( 62) = ( 0.4732143 0.0463942 0.6123724), wk = 0.0039370 k( 63) = ( 0.4642857 0.0618590 0.6123724), wk = 0.0039370 k( 64) = ( 0.4553571 0.0773237 0.6123724), wk = 0.0039370 k( 65) = ( 0.4464286 0.0927884 0.6123724), wk = 0.0039370 k( 66) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0039370 k( 67) = ( 0.4285714 0.1237179 0.6123724), wk = 0.0039370 k( 68) = ( 0.4196429 0.1391826 0.6123724), wk = 0.0039370 k( 69) = ( 0.4107143 0.1546474 0.6123724), wk = 0.0039370 k( 70) = ( 0.4017857 0.1701121 0.6123724), wk = 0.0039370 k( 71) = ( 0.3928571 0.1855769 0.6123724), wk = 0.0039370 k( 72) = ( 0.3839286 0.2010416 0.6123724), wk = 0.0039370 k( 73) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0039370 k( 74) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0039370 k( 75) = ( 0.3656250 0.2110937 0.5970631), wk = 0.0039370 k( 76) = ( 0.3562500 0.2056810 0.5817538), wk = 0.0039370 k( 77) = ( 0.3468750 0.2002684 0.5664445), wk = 0.0039370 k( 78) = ( 0.3375000 0.1948557 0.5511352), wk = 0.0039370 k( 79) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0039370 k( 80) = ( 0.3187500 0.1840304 0.5205166), wk = 0.0039370 k( 81) = ( 0.3093750 0.1786177 0.5052073), wk = 0.0039370 k( 82) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0039370 k( 83) = ( 0.2906250 0.1677924 0.4745886), wk = 0.0039370 k( 84) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0039370 k( 85) = ( 0.2718750 0.1569671 0.4439700), wk = 0.0039370 k( 86) = ( 0.2625000 0.1515544 0.4286607), wk = 0.0039370 k( 87) = ( 0.2531250 0.1461418 0.4133514), wk = 0.0039370 k( 88) = ( 0.2437500 0.1407291 0.3980421), wk = 0.0039370 k( 89) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0039370 k( 90) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0039370 k( 91) = ( 0.2156250 0.1244912 0.3521142), wk = 0.0039370 k( 92) = ( 0.2062500 0.1190785 0.3368048), wk = 0.0039370 k( 93) = ( 0.1968750 0.1136658 0.3214955), wk = 0.0039370 k( 94) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0039370 k( 95) = ( 0.1781250 0.1028405 0.2908769), wk = 0.0039370 k( 96) = ( 0.1687500 0.0974279 0.2755676), wk = 0.0039370 k( 97) = ( 0.1593750 0.0920152 0.2602583), wk = 0.0039370 k( 98) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0039370 k( 99) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0039370 k( 100) = ( 0.1312500 0.0757772 0.2143304), wk = 0.0039370 k( 101) = ( 0.1218750 0.0703646 0.1990210), wk = 0.0039370 k( 102) = ( 0.1125000 0.0649519 0.1837117), wk = 0.0039370 k( 103) = ( 0.1031250 0.0595392 0.1684024), wk = 0.0039370 k( 104) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0039370 k( 105) = ( 0.0843750 0.0487139 0.1377838), wk = 0.0039370 k( 106) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0039370 k( 107) = ( 0.0656250 0.0378886 0.1071652), wk = 0.0039370 k( 108) = ( 0.0562500 0.0324760 0.0918559), wk = 0.0039370 k( 109) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0039370 k( 110) = ( 0.0375000 0.0216506 0.0612372), wk = 0.0039370 k( 111) = ( 0.0281250 0.0162380 0.0459279), wk = 0.0039370 k( 112) = ( 0.0187500 0.0108253 0.0306186), wk = 0.0039370 k( 113) = ( 0.0093750 0.0054127 0.0153093), wk = 0.0039370 k( 114) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039370 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039370 k( 116) = ( 0.0151515 0.0087477 0.0061856), wk = 0.0039370 k( 117) = ( 0.0303030 0.0174955 0.0123712), wk = 0.0039370 k( 118) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0039370 k( 119) = ( 0.0606061 0.0349909 0.0247423), wk = 0.0039370 k( 120) = ( 0.0757576 0.0437387 0.0309279), wk = 0.0039370 k( 121) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0039370 k( 122) = ( 0.1060606 0.0612341 0.0432991), wk = 0.0039370 k( 123) = ( 0.1212121 0.0699819 0.0494846), wk = 0.0039370 k( 124) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0039370 k( 125) = ( 0.1515151 0.0874773 0.0618558), wk = 0.0039370 k( 126) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0039370 k( 127) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0039370 k( 128) = ( 0.1969697 0.1137205 0.0804125), wk = 0.0039370 k( 129) = ( 0.2121212 0.1224682 0.0865981), wk = 0.0039370 k( 130) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0039370 k( 131) = ( 0.2424242 0.1399637 0.0989693), wk = 0.0039370 k( 132) = ( 0.2575758 0.1487114 0.1051549), wk = 0.0039370 k( 133) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0039370 k( 134) = ( 0.2878788 0.1662069 0.1175260), wk = 0.0039370 k( 135) = ( 0.3030303 0.1749546 0.1237116), wk = 0.0039370 k( 136) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0039370 k( 137) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0039370 k( 138) = ( 0.3484849 0.2011978 0.1422683), wk = 0.0039370 k( 139) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0039370 k( 140) = ( 0.3787879 0.2186933 0.1546395), wk = 0.0039370 k( 141) = ( 0.3939394 0.2274410 0.1608251), wk = 0.0039370 k( 142) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0039370 k( 143) = ( 0.4242424 0.2449365 0.1731962), wk = 0.0039370 k( 144) = ( 0.4393939 0.2536842 0.1793818), wk = 0.0039370 k( 145) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0039370 k( 146) = ( 0.4696970 0.2711797 0.1917530), wk = 0.0039370 k( 147) = ( 0.4848485 0.2799274 0.1979386), wk = 0.0039370 k( 148) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0039370 k( 149) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0039370 k( 150) = ( 0.5054348 0.2729863 0.2129991), wk = 0.0039370 k( 151) = ( 0.5108696 0.2572974 0.2218741), wk = 0.0039370 k( 152) = ( 0.5163043 0.2416085 0.2307490), wk = 0.0039370 k( 153) = ( 0.5217391 0.2259197 0.2396240), wk = 0.0039370 k( 154) = ( 0.5271739 0.2102308 0.2484990), wk = 0.0039370 k( 155) = ( 0.5326087 0.1945419 0.2573739), wk = 0.0039370 k( 156) = ( 0.5380435 0.1788531 0.2662489), wk = 0.0039370 k( 157) = ( 0.5434783 0.1631642 0.2751238), wk = 0.0039370 k( 158) = ( 0.5489130 0.1474753 0.2839988), wk = 0.0039370 k( 159) = ( 0.5543478 0.1317865 0.2928738), wk = 0.0039370 k( 160) = ( 0.5597826 0.1160976 0.3017487), wk = 0.0039370 k( 161) = ( 0.5652174 0.1004087 0.3106237), wk = 0.0039370 k( 162) = ( 0.5706522 0.0847199 0.3194987), wk = 0.0039370 k( 163) = ( 0.5760870 0.0690310 0.3283736), wk = 0.0039370 k( 164) = ( 0.5815217 0.0533421 0.3372486), wk = 0.0039370 k( 165) = ( 0.5869565 0.0376533 0.3461235), wk = 0.0039370 k( 166) = ( 0.5923913 0.0219644 0.3549985), wk = 0.0039370 k( 167) = ( 0.5978261 0.0062755 0.3638735), wk = 0.0039370 k( 168) = ( 0.6032609 -0.0094133 0.3727484), wk = 0.0039370 k( 169) = ( 0.6086957 -0.0251022 0.3816234), wk = 0.0039370 k( 170) = ( 0.6141304 -0.0407910 0.3904984), wk = 0.0039370 k( 171) = ( 0.6195652 -0.0564799 0.3993733), wk = 0.0039370 k( 172) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0039370 k( 173) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0039370 k( 174) = ( 0.6160714 -0.0670139 0.4228286), wk = 0.0039370 k( 175) = ( 0.6071429 -0.0618590 0.4374089), wk = 0.0039370 k( 176) = ( 0.5982143 -0.0567040 0.4519892), wk = 0.0039370 k( 177) = ( 0.5892857 -0.0515491 0.4665695), wk = 0.0039370 k( 178) = ( 0.5803571 -0.0463942 0.4811498), wk = 0.0039370 k( 179) = ( 0.5714286 -0.0412393 0.4957301), wk = 0.0039370 k( 180) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0039370 k( 181) = ( 0.5535714 -0.0309295 0.5248907), wk = 0.0039370 k( 182) = ( 0.5446429 -0.0257746 0.5394710), wk = 0.0039370 k( 183) = ( 0.5357143 -0.0206197 0.5540512), wk = 0.0039370 k( 184) = ( 0.5267857 -0.0154647 0.5686316), wk = 0.0039370 k( 185) = ( 0.5178571 -0.0103098 0.5832118), wk = 0.0039370 k( 186) = ( 0.5089286 -0.0051549 0.5977921), wk = 0.0039370 k( 187) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0039370 k( 188) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0039370 k( 189) = ( 0.5000000 0.0106917 0.5972521), wk = 0.0039370 k( 190) = ( 0.5000000 0.0213833 0.5821318), wk = 0.0039370 k( 191) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0039370 k( 192) = ( 0.5000000 0.0427667 0.5518912), wk = 0.0039370 k( 193) = ( 0.5000000 0.0534584 0.5367709), wk = 0.0039370 k( 194) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0039370 k( 195) = ( 0.5000000 0.0748417 0.5065303), wk = 0.0039370 k( 196) = ( 0.5000000 0.0855334 0.4914100), wk = 0.0039370 k( 197) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0039370 k( 198) = ( 0.5000000 0.1069167 0.4611694), wk = 0.0039370 k( 199) = ( 0.5000000 0.1176084 0.4460491), wk = 0.0039370 k( 200) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0039370 k( 201) = ( 0.5000000 0.1389917 0.4158084), wk = 0.0039370 k( 202) = ( 0.5000000 0.1496834 0.4006881), wk = 0.0039370 k( 203) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0039370 k( 204) = ( 0.5000000 0.1710667 0.3704475), wk = 0.0039370 k( 205) = ( 0.5000000 0.1817584 0.3553272), wk = 0.0039370 k( 206) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0039370 k( 207) = ( 0.5000000 0.2031418 0.3250866), wk = 0.0039370 k( 208) = ( 0.5000000 0.2138334 0.3099663), wk = 0.0039370 k( 209) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0039370 k( 210) = ( 0.5000000 0.2352168 0.2797257), wk = 0.0039370 k( 211) = ( 0.5000000 0.2459084 0.2646054), wk = 0.0039370 k( 212) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0039370 k( 213) = ( 0.5000000 0.2672918 0.2343648), wk = 0.0039370 k( 214) = ( 0.5000000 0.2779835 0.2192445), wk = 0.0039370 k( 215) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0039370 k( 216) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0039370 k( 217) = ( 0.4945652 0.2855374 0.2218741), wk = 0.0039370 k( 218) = ( 0.4891304 0.2823996 0.2396240), wk = 0.0039370 k( 219) = ( 0.4836956 0.2792618 0.2573739), wk = 0.0039370 k( 220) = ( 0.4782609 0.2761240 0.2751238), wk = 0.0039370 k( 221) = ( 0.4728261 0.2729863 0.2928738), wk = 0.0039370 k( 222) = ( 0.4673913 0.2698485 0.3106237), wk = 0.0039370 k( 223) = ( 0.4619565 0.2667107 0.3283736), wk = 0.0039370 k( 224) = ( 0.4565217 0.2635729 0.3461235), wk = 0.0039370 k( 225) = ( 0.4510870 0.2604352 0.3638735), wk = 0.0039370 k( 226) = ( 0.4456522 0.2572974 0.3816234), wk = 0.0039370 k( 227) = ( 0.4402174 0.2541596 0.3993733), wk = 0.0039370 k( 228) = ( 0.4347826 0.2510219 0.4171232), wk = 0.0039370 k( 229) = ( 0.4293478 0.2478841 0.4348732), wk = 0.0039370 k( 230) = ( 0.4239130 0.2447463 0.4526231), wk = 0.0039370 k( 231) = ( 0.4184783 0.2416085 0.4703730), wk = 0.0039370 k( 232) = ( 0.4130435 0.2384708 0.4881230), wk = 0.0039370 k( 233) = ( 0.4076087 0.2353330 0.5058729), wk = 0.0039370 k( 234) = ( 0.4021739 0.2321952 0.5236228), wk = 0.0039370 k( 235) = ( 0.3967391 0.2290574 0.5413727), wk = 0.0039370 k( 236) = ( 0.3913044 0.2259197 0.5591227), wk = 0.0039370 k( 237) = ( 0.3858696 0.2227819 0.5768726), wk = 0.0039370 k( 238) = ( 0.3804348 0.2196441 0.5946225), wk = 0.0039370 k( 239) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0039370 k( 240) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0039370 k( 241) = ( 0.6160714 -0.0876335 0.4082483), wk = 0.0039370 k( 242) = ( 0.6071429 -0.1030983 0.4082483), wk = 0.0039370 k( 243) = ( 0.5982143 -0.1185630 0.4082483), wk = 0.0039370 k( 244) = ( 0.5892857 -0.1340277 0.4082483), wk = 0.0039370 k( 245) = ( 0.5803571 -0.1494925 0.4082483), wk = 0.0039370 k( 246) = ( 0.5714286 -0.1649572 0.4082483), wk = 0.0039370 k( 247) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0039370 k( 248) = ( 0.5535714 -0.1958867 0.4082483), wk = 0.0039370 k( 249) = ( 0.5446429 -0.2113514 0.4082483), wk = 0.0039370 k( 250) = ( 0.5357143 -0.2268162 0.4082483), wk = 0.0039370 k( 251) = ( 0.5267857 -0.2422809 0.4082483), wk = 0.0039370 k( 252) = ( 0.5178571 -0.2577456 0.4082483), wk = 0.0039370 k( 253) = ( 0.5089286 -0.2732104 0.4082483), wk = 0.0039370 k( 254) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0039370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039370 k( 2) = ( 0.0135135 0.0000000 0.0135135), wk = 0.0039370 k( 3) = ( 0.0270270 0.0000000 0.0270270), wk = 0.0039370 k( 4) = ( 0.0405405 0.0000000 0.0405405), wk = 0.0039370 k( 5) = ( 0.0540540 0.0000000 0.0540540), wk = 0.0039370 k( 6) = ( 0.0675676 0.0000000 0.0675676), wk = 0.0039370 k( 7) = ( 0.0810811 0.0000000 0.0810811), wk = 0.0039370 k( 8) = ( 0.0945946 0.0000000 0.0945946), wk = 0.0039370 k( 9) = ( 0.1081081 0.0000000 0.1081081), wk = 0.0039370 k( 10) = ( 0.1216216 0.0000000 0.1216216), wk = 0.0039370 k( 11) = ( 0.1351351 0.0000000 0.1351351), wk = 0.0039370 k( 12) = ( 0.1486486 0.0000000 0.1486486), wk = 0.0039370 k( 13) = ( 0.1621622 0.0000000 0.1621622), wk = 0.0039370 k( 14) = ( 0.1756757 0.0000000 0.1756757), wk = 0.0039370 k( 15) = ( 0.1891892 0.0000000 0.1891892), wk = 0.0039370 k( 16) = ( 0.2027027 0.0000000 0.2027027), wk = 0.0039370 k( 17) = ( 0.2162162 0.0000000 0.2162162), wk = 0.0039370 k( 18) = ( 0.2297297 0.0000000 0.2297297), wk = 0.0039370 k( 19) = ( 0.2432432 0.0000000 0.2432432), wk = 0.0039370 k( 20) = ( 0.2567568 0.0000000 0.2567568), wk = 0.0039370 k( 21) = ( 0.2702703 0.0000000 0.2702703), wk = 0.0039370 k( 22) = ( 0.2837838 0.0000000 0.2837838), wk = 0.0039370 k( 23) = ( 0.2972973 0.0000000 0.2972973), wk = 0.0039370 k( 24) = ( 0.3108108 0.0000000 0.3108108), wk = 0.0039370 k( 25) = ( 0.3243243 0.0000000 0.3243243), wk = 0.0039370 k( 26) = ( 0.3378378 0.0000000 0.3378378), wk = 0.0039370 k( 27) = ( 0.3513514 0.0000000 0.3513514), wk = 0.0039370 k( 28) = ( 0.3648649 0.0000000 0.3648649), wk = 0.0039370 k( 29) = ( 0.3783784 0.0000000 0.3783784), wk = 0.0039370 k( 30) = ( 0.3918919 0.0000000 0.3918919), wk = 0.0039370 k( 31) = ( 0.4054054 0.0000000 0.4054054), wk = 0.0039370 k( 32) = ( 0.4189189 0.0000000 0.4189189), wk = 0.0039370 k( 33) = ( 0.4324324 0.0000000 0.4324324), wk = 0.0039370 k( 34) = ( 0.4459459 0.0000000 0.4459459), wk = 0.0039370 k( 35) = ( 0.4594595 0.0000000 0.4594595), wk = 0.0039370 k( 36) = ( 0.4729730 0.0000000 0.4729730), wk = 0.0039370 k( 37) = ( 0.4864865 0.0000000 0.4864865), wk = 0.0039370 k( 38) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0039370 k( 39) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0039370 k( 40) = ( 0.5000000 0.0131579 0.5131579), wk = 0.0039370 k( 41) = ( 0.5000000 0.0263158 0.5263158), wk = 0.0039370 k( 42) = ( 0.5000000 0.0394737 0.5394737), wk = 0.0039370 k( 43) = ( 0.5000000 0.0526316 0.5526316), wk = 0.0039370 k( 44) = ( 0.5000000 0.0657895 0.5657895), wk = 0.0039370 k( 45) = ( 0.5000000 0.0789474 0.5789474), wk = 0.0039370 k( 46) = ( 0.5000000 0.0921053 0.5921053), wk = 0.0039370 k( 47) = ( 0.5000000 0.1052632 0.6052632), wk = 0.0039370 k( 48) = ( 0.5000000 0.1184210 0.6184210), wk = 0.0039370 k( 49) = ( 0.5000000 0.1315790 0.6315789), wk = 0.0039370 k( 50) = ( 0.5000000 0.1447368 0.6447368), wk = 0.0039370 k( 51) = ( 0.5000000 0.1578947 0.6578947), wk = 0.0039370 k( 52) = ( 0.5000000 0.1710526 0.6710526), wk = 0.0039370 k( 53) = ( 0.5000000 0.1842105 0.6842105), wk = 0.0039370 k( 54) = ( 0.5000000 0.1973684 0.6973684), wk = 0.0039370 k( 55) = ( 0.5000000 0.2105263 0.7105263), wk = 0.0039370 k( 56) = ( 0.5000000 0.2236842 0.7236842), wk = 0.0039370 k( 57) = ( 0.5000000 0.2368421 0.7368421), wk = 0.0039370 k( 58) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0039370 k( 59) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0039370 k( 60) = ( 0.4910714 0.2589286 0.7500000), wk = 0.0039370 k( 61) = ( 0.4821429 0.2678571 0.7500000), wk = 0.0039370 k( 62) = ( 0.4732143 0.2767857 0.7500000), wk = 0.0039370 k( 63) = ( 0.4642857 0.2857143 0.7500000), wk = 0.0039370 k( 64) = ( 0.4553571 0.2946429 0.7500000), wk = 0.0039370 k( 65) = ( 0.4464286 0.3035714 0.7500000), wk = 0.0039370 k( 66) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0039370 k( 67) = ( 0.4285714 0.3214286 0.7500000), wk = 0.0039370 k( 68) = ( 0.4196429 0.3303571 0.7500000), wk = 0.0039370 k( 69) = ( 0.4107143 0.3392857 0.7500000), wk = 0.0039370 k( 70) = ( 0.4017857 0.3482143 0.7500000), wk = 0.0039370 k( 71) = ( 0.3928571 0.3571429 0.7500000), wk = 0.0039370 k( 72) = ( 0.3839286 0.3660714 0.7500000), wk = 0.0039370 k( 73) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0039370 k( 74) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0039370 k( 75) = ( 0.3656250 0.3656250 0.7312500), wk = 0.0039370 k( 76) = ( 0.3562500 0.3562500 0.7125000), wk = 0.0039370 k( 77) = ( 0.3468750 0.3468750 0.6937500), wk = 0.0039370 k( 78) = ( 0.3375000 0.3375000 0.6750000), wk = 0.0039370 k( 79) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0039370 k( 80) = ( 0.3187500 0.3187500 0.6375000), wk = 0.0039370 k( 81) = ( 0.3093750 0.3093750 0.6187500), wk = 0.0039370 k( 82) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0039370 k( 83) = ( 0.2906250 0.2906250 0.5812500), wk = 0.0039370 k( 84) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0039370 k( 85) = ( 0.2718750 0.2718750 0.5437500), wk = 0.0039370 k( 86) = ( 0.2625000 0.2625000 0.5250000), wk = 0.0039370 k( 87) = ( 0.2531250 0.2531250 0.5062500), wk = 0.0039370 k( 88) = ( 0.2437500 0.2437500 0.4875000), wk = 0.0039370 k( 89) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0039370 k( 90) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0039370 k( 91) = ( 0.2156250 0.2156250 0.4312500), wk = 0.0039370 k( 92) = ( 0.2062500 0.2062500 0.4125000), wk = 0.0039370 k( 93) = ( 0.1968750 0.1968750 0.3937500), wk = 0.0039370 k( 94) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0039370 k( 95) = ( 0.1781250 0.1781250 0.3562500), wk = 0.0039370 k( 96) = ( 0.1687500 0.1687500 0.3375000), wk = 0.0039370 k( 97) = ( 0.1593750 0.1593750 0.3187500), wk = 0.0039370 k( 98) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0039370 k( 99) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0039370 k( 100) = ( 0.1312500 0.1312500 0.2625000), wk = 0.0039370 k( 101) = ( 0.1218750 0.1218750 0.2437500), wk = 0.0039370 k( 102) = ( 0.1125000 0.1125000 0.2250000), wk = 0.0039370 k( 103) = ( 0.1031250 0.1031250 0.2062500), wk = 0.0039370 k( 104) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0039370 k( 105) = ( 0.0843750 0.0843750 0.1687500), wk = 0.0039370 k( 106) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0039370 k( 107) = ( 0.0656250 0.0656250 0.1312500), wk = 0.0039370 k( 108) = ( 0.0562500 0.0562500 0.1125000), wk = 0.0039370 k( 109) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0039370 k( 110) = ( 0.0375000 0.0375000 0.0750000), wk = 0.0039370 k( 111) = ( 0.0281250 0.0281250 0.0562500), wk = 0.0039370 k( 112) = ( 0.0187500 0.0187500 0.0375000), wk = 0.0039370 k( 113) = ( 0.0093750 0.0093750 0.0187500), wk = 0.0039370 k( 114) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039370 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039370 k( 116) = ( 0.0151515 0.0151515 0.0151515), wk = 0.0039370 k( 117) = ( 0.0303030 0.0303030 0.0303030), wk = 0.0039370 k( 118) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0039370 k( 119) = ( 0.0606061 0.0606061 0.0606061), wk = 0.0039370 k( 120) = ( 0.0757576 0.0757576 0.0757576), wk = 0.0039370 k( 121) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0039370 k( 122) = ( 0.1060606 0.1060606 0.1060606), wk = 0.0039370 k( 123) = ( 0.1212121 0.1212121 0.1212121), wk = 0.0039370 k( 124) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0039370 k( 125) = ( 0.1515151 0.1515151 0.1515151), wk = 0.0039370 k( 126) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0039370 k( 127) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0039370 k( 128) = ( 0.1969697 0.1969697 0.1969697), wk = 0.0039370 k( 129) = ( 0.2121212 0.2121212 0.2121212), wk = 0.0039370 k( 130) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0039370 k( 131) = ( 0.2424242 0.2424242 0.2424242), wk = 0.0039370 k( 132) = ( 0.2575758 0.2575758 0.2575758), wk = 0.0039370 k( 133) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0039370 k( 134) = ( 0.2878788 0.2878788 0.2878788), wk = 0.0039370 k( 135) = ( 0.3030303 0.3030303 0.3030303), wk = 0.0039370 k( 136) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0039370 k( 137) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0039370 k( 138) = ( 0.3484849 0.3484849 0.3484849), wk = 0.0039370 k( 139) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0039370 k( 140) = ( 0.3787879 0.3787879 0.3787879), wk = 0.0039370 k( 141) = ( 0.3939394 0.3939394 0.3939394), wk = 0.0039370 k( 142) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0039370 k( 143) = ( 0.4242424 0.4242424 0.4242424), wk = 0.0039370 k( 144) = ( 0.4393939 0.4393939 0.4393939), wk = 0.0039370 k( 145) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0039370 k( 146) = ( 0.4696970 0.4696970 0.4696970), wk = 0.0039370 k( 147) = ( 0.4848485 0.4848485 0.4848485), wk = 0.0039370 k( 148) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039370 k( 149) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039370 k( 150) = ( 0.5054348 0.4891304 0.5054348), wk = 0.0039370 k( 151) = ( 0.5108696 0.4782609 0.5108696), wk = 0.0039370 k( 152) = ( 0.5163043 0.4673913 0.5163043), wk = 0.0039370 k( 153) = ( 0.5217391 0.4565217 0.5217391), wk = 0.0039370 k( 154) = ( 0.5271739 0.4456522 0.5271739), wk = 0.0039370 k( 155) = ( 0.5326087 0.4347826 0.5326087), wk = 0.0039370 k( 156) = ( 0.5380435 0.4239130 0.5380435), wk = 0.0039370 k( 157) = ( 0.5434783 0.4130435 0.5434783), wk = 0.0039370 k( 158) = ( 0.5489130 0.4021739 0.5489130), wk = 0.0039370 k( 159) = ( 0.5543478 0.3913044 0.5543478), wk = 0.0039370 k( 160) = ( 0.5597826 0.3804348 0.5597826), wk = 0.0039370 k( 161) = ( 0.5652174 0.3695652 0.5652174), wk = 0.0039370 k( 162) = ( 0.5706522 0.3586957 0.5706522), wk = 0.0039370 k( 163) = ( 0.5760870 0.3478261 0.5760870), wk = 0.0039370 k( 164) = ( 0.5815217 0.3369565 0.5815217), wk = 0.0039370 k( 165) = ( 0.5869565 0.3260870 0.5869565), wk = 0.0039370 k( 166) = ( 0.5923913 0.3152174 0.5923913), wk = 0.0039370 k( 167) = ( 0.5978261 0.3043478 0.5978261), wk = 0.0039370 k( 168) = ( 0.6032609 0.2934783 0.6032609), wk = 0.0039370 k( 169) = ( 0.6086957 0.2826087 0.6086957), wk = 0.0039370 k( 170) = ( 0.6141304 0.2717391 0.6141304), wk = 0.0039370 k( 171) = ( 0.6195652 0.2608696 0.6195652), wk = 0.0039370 k( 172) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0039370 k( 173) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0039370 k( 174) = ( 0.6160714 0.2500000 0.6339286), wk = 0.0039370 k( 175) = ( 0.6071429 0.2500000 0.6428571), wk = 0.0039370 k( 176) = ( 0.5982143 0.2500000 0.6517857), wk = 0.0039370 k( 177) = ( 0.5892857 0.2500000 0.6607143), wk = 0.0039370 k( 178) = ( 0.5803571 0.2500000 0.6696429), wk = 0.0039370 k( 179) = ( 0.5714286 0.2500000 0.6785714), wk = 0.0039370 k( 180) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0039370 k( 181) = ( 0.5535714 0.2500000 0.6964286), wk = 0.0039370 k( 182) = ( 0.5446429 0.2500000 0.7053571), wk = 0.0039370 k( 183) = ( 0.5357143 0.2500000 0.7142857), wk = 0.0039370 k( 184) = ( 0.5267857 0.2500000 0.7232143), wk = 0.0039370 k( 185) = ( 0.5178571 0.2500000 0.7321429), wk = 0.0039370 k( 186) = ( 0.5089286 0.2500000 0.7410714), wk = 0.0039370 k( 187) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0039370 k( 188) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0039370 k( 189) = ( 0.5000000 0.2592593 0.7407407), wk = 0.0039370 k( 190) = ( 0.5000000 0.2685185 0.7314815), wk = 0.0039370 k( 191) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0039370 k( 192) = ( 0.5000000 0.2870370 0.7129630), wk = 0.0039370 k( 193) = ( 0.5000000 0.2962963 0.7037037), wk = 0.0039370 k( 194) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0039370 k( 195) = ( 0.5000000 0.3148148 0.6851852), wk = 0.0039370 k( 196) = ( 0.5000000 0.3240741 0.6759259), wk = 0.0039370 k( 197) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0039370 k( 198) = ( 0.5000000 0.3425926 0.6574074), wk = 0.0039370 k( 199) = ( 0.5000000 0.3518519 0.6481482), wk = 0.0039370 k( 200) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0039370 k( 201) = ( 0.5000000 0.3703704 0.6296296), wk = 0.0039370 k( 202) = ( 0.5000000 0.3796296 0.6203704), wk = 0.0039370 k( 203) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0039370 k( 204) = ( 0.5000000 0.3981482 0.6018518), wk = 0.0039370 k( 205) = ( 0.5000000 0.4074074 0.5925926), wk = 0.0039370 k( 206) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0039370 k( 207) = ( 0.5000000 0.4259259 0.5740741), wk = 0.0039370 k( 208) = ( 0.5000000 0.4351852 0.5648148), wk = 0.0039370 k( 209) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0039370 k( 210) = ( 0.5000000 0.4537037 0.5462963), wk = 0.0039370 k( 211) = ( 0.5000000 0.4629630 0.5370370), wk = 0.0039370 k( 212) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0039370 k( 213) = ( 0.5000000 0.4814815 0.5185185), wk = 0.0039370 k( 214) = ( 0.5000000 0.4907407 0.5092593), wk = 0.0039370 k( 215) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039370 k( 216) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039370 k( 217) = ( 0.4945652 0.4945652 0.5108696), wk = 0.0039370 k( 218) = ( 0.4891304 0.4891304 0.5217391), wk = 0.0039370 k( 219) = ( 0.4836956 0.4836956 0.5326087), wk = 0.0039370 k( 220) = ( 0.4782609 0.4782609 0.5434783), wk = 0.0039370 k( 221) = ( 0.4728261 0.4728261 0.5543478), wk = 0.0039370 k( 222) = ( 0.4673913 0.4673913 0.5652174), wk = 0.0039370 k( 223) = ( 0.4619565 0.4619565 0.5760870), wk = 0.0039370 k( 224) = ( 0.4565217 0.4565217 0.5869565), wk = 0.0039370 k( 225) = ( 0.4510870 0.4510870 0.5978261), wk = 0.0039370 k( 226) = ( 0.4456522 0.4456522 0.6086956), wk = 0.0039370 k( 227) = ( 0.4402174 0.4402174 0.6195652), wk = 0.0039370 k( 228) = ( 0.4347826 0.4347826 0.6304348), wk = 0.0039370 k( 229) = ( 0.4293478 0.4293478 0.6413043), wk = 0.0039370 k( 230) = ( 0.4239130 0.4239130 0.6521739), wk = 0.0039370 k( 231) = ( 0.4184783 0.4184783 0.6630435), wk = 0.0039370 k( 232) = ( 0.4130435 0.4130435 0.6739130), wk = 0.0039370 k( 233) = ( 0.4076087 0.4076087 0.6847826), wk = 0.0039370 k( 234) = ( 0.4021739 0.4021739 0.6956522), wk = 0.0039370 k( 235) = ( 0.3967391 0.3967391 0.7065217), wk = 0.0039370 k( 236) = ( 0.3913044 0.3913044 0.7173913), wk = 0.0039370 k( 237) = ( 0.3858696 0.3858696 0.7282609), wk = 0.0039370 k( 238) = ( 0.3804348 0.3804348 0.7391304), wk = 0.0039370 k( 239) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0039370 k( 240) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0039370 k( 241) = ( 0.6160714 0.2321429 0.6160714), wk = 0.0039370 k( 242) = ( 0.6071429 0.2142857 0.6071429), wk = 0.0039370 k( 243) = ( 0.5982143 0.1964286 0.5982143), wk = 0.0039370 k( 244) = ( 0.5892857 0.1785714 0.5892857), wk = 0.0039370 k( 245) = ( 0.5803571 0.1607143 0.5803571), wk = 0.0039370 k( 246) = ( 0.5714286 0.1428571 0.5714286), wk = 0.0039370 k( 247) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0039370 k( 248) = ( 0.5535714 0.1071429 0.5535714), wk = 0.0039370 k( 249) = ( 0.5446429 0.0892857 0.5446429), wk = 0.0039370 k( 250) = ( 0.5357143 0.0714286 0.5357143), wk = 0.0039370 k( 251) = ( 0.5267857 0.0535714 0.5267857), wk = 0.0039370 k( 252) = ( 0.5178571 0.0357143 0.5178571), wk = 0.0039370 k( 253) = ( 0.5089286 0.0178571 0.5089286), wk = 0.0039370 k( 254) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0039370 Dense grid: 170463 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 43655 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 310, 50) NL pseudopotentials 0.32 Mb ( 155, 136) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 4736) G-vector shells 0.01 Mb ( 937) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.95 Mb ( 310, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.21 Mb ( 136, 2, 50) The potential is recalculated from file : ./Rb3Bi.save/charge-density.dat Starting wfc are 66 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.0 secs Computing kpt #: 2 total cpu time spent up to now is 3.7 secs Computing kpt #: 3 total cpu time spent up to now is 4.3 secs Computing kpt #: 4 total cpu time spent up to now is 4.9 secs Computing kpt #: 5 total cpu time spent up to now is 5.6 secs Computing kpt #: 6 total cpu time spent up to now is 6.2 secs Computing kpt #: 7 total cpu time spent up to now is 6.8 secs Computing kpt #: 8 total cpu time spent up to now is 7.5 secs Computing kpt #: 9 total cpu time spent up to now is 8.1 secs Computing kpt #: 10 total cpu time spent up to now is 8.7 secs Computing kpt #: 11 total cpu time spent up to now is 9.2 secs Computing kpt #: 12 total cpu time spent up to now is 9.8 secs Computing kpt #: 13 total cpu time spent up to now is 10.5 secs Computing kpt #: 14 total cpu time spent up to now is 11.3 secs Computing kpt #: 15 total cpu time spent up to now is 11.9 secs Computing kpt #: 16 total cpu time spent up to now is 12.5 secs Computing kpt #: 17 total cpu time spent up to now is 13.0 secs Computing kpt #: 18 total cpu time spent up to now is 13.6 secs Computing kpt #: 19 total cpu time spent up to now is 14.1 secs Computing kpt #: 20 total cpu time spent up to now is 14.7 secs Computing kpt #: 21 total cpu time spent up to now is 15.2 secs Computing kpt #: 22 total cpu time spent up to now is 15.8 secs Computing kpt #: 23 total cpu time spent up to now is 16.5 secs Computing kpt #: 24 total cpu time spent up to now is 17.1 secs Computing kpt #: 25 total cpu time spent up to now is 17.7 secs Computing kpt #: 26 total cpu time spent up to now is 18.3 secs Computing kpt #: 27 total cpu time spent up to now is 18.9 secs Computing kpt #: 28 total cpu time spent up to now is 19.5 secs Computing kpt #: 29 total cpu time spent up to now is 20.1 secs Computing kpt #: 30 total cpu time spent up to now is 20.8 secs Computing kpt #: 31 total cpu time spent up to now is 21.4 secs Computing kpt #: 32 total cpu time spent up to now is 22.0 secs Computing kpt #: 33 total cpu time spent up to now is 22.6 secs Computing kpt #: 34 total cpu time spent up to now is 23.3 secs Computing kpt #: 35 total cpu time spent up to now is 23.9 secs Computing kpt #: 36 total cpu time spent up to now is 24.5 secs Computing kpt #: 37 total cpu time spent up to now is 25.2 secs Computing kpt #: 38 total cpu time spent up to now is 25.9 secs Computing kpt #: 39 total cpu time spent up to now is 26.5 secs Computing kpt #: 40 total cpu time spent up to now is 27.2 secs Computing kpt #: 41 total cpu time spent up to now is 27.9 secs Computing kpt #: 42 total cpu time spent up to now is 28.6 secs Computing kpt #: 43 total cpu time spent up to now is 29.2 secs Computing kpt #: 44 total cpu time spent up to now is 29.9 secs Computing kpt #: 45 total cpu time spent up to now is 30.5 secs Computing kpt #: 46 total cpu time spent up to now is 31.2 secs Computing kpt #: 47 total cpu time spent up to now is 31.8 secs Computing kpt #: 48 total cpu time spent up to now is 32.4 secs Computing kpt #: 49 total cpu time spent up to now is 33.1 secs Computing kpt #: 50 total cpu time spent up to now is 33.7 secs Computing kpt #: 51 total cpu time spent up to now is 34.3 secs Computing kpt #: 52 total cpu time spent up to now is 34.9 secs Computing kpt #: 53 total cpu time spent up to now is 35.6 secs Computing kpt #: 54 total cpu time spent up to now is 36.1 secs Computing kpt #: 55 total cpu time spent up to now is 36.7 secs Computing kpt #: 56 total cpu time spent up to now is 37.3 secs Computing kpt #: 57 total cpu time spent up to now is 37.8 secs Computing kpt #: 58 total cpu time spent up to now is 38.4 secs Computing kpt #: 59 total cpu time spent up to now is 39.0 secs Computing kpt #: 60 total cpu time spent up to now is 39.5 secs Computing kpt #: 61 total cpu time spent up to now is 40.0 secs Computing kpt #: 62 total cpu time spent up to now is 40.7 secs Computing kpt #: 63 total cpu time spent up to now is 41.3 secs Computing kpt #: 64 total cpu time spent up to now is 41.9 secs Computing kpt #: 65 total cpu time spent up to now is 42.5 secs Computing kpt #: 66 total cpu time spent up to now is 43.2 secs Computing kpt #: 67 total cpu time spent up to now is 43.8 secs Computing kpt #: 68 total cpu time spent up to now is 44.4 secs Computing kpt #: 69 total cpu time spent up to now is 45.1 secs Computing kpt #: 70 total cpu time spent up to now is 45.7 secs Computing kpt #: 71 total cpu time spent up to now is 46.4 secs Computing kpt #: 72 total cpu time spent up to now is 47.0 secs Computing kpt #: 73 total cpu time spent up to now is 47.6 secs Computing kpt #: 74 total cpu time spent up to now is 48.3 secs Computing kpt #: 75 total cpu time spent up to now is 48.9 secs Computing kpt #: 76 total cpu time spent up to now is 49.6 secs Computing kpt #: 77 total cpu time spent up to now is 50.2 secs Computing kpt #: 78 total cpu time spent up to now is 50.9 secs Computing kpt #: 79 total cpu time spent up to now is 51.5 secs Computing kpt #: 80 total cpu time spent up to now is 52.1 secs Computing kpt #: 81 total cpu time spent up to now is 52.8 secs Computing kpt #: 82 total cpu time spent up to now is 53.4 secs Computing kpt #: 83 total cpu time spent up to now is 54.1 secs Computing kpt #: 84 total cpu time spent up to now is 54.7 secs Computing kpt #: 85 total cpu time spent up to now is 55.4 secs Computing kpt #: 86 total cpu time spent up to now is 56.1 secs Computing kpt #: 87 total cpu time spent up to now is 56.7 secs Computing kpt #: 88 total cpu time spent up to now is 57.4 secs Computing kpt #: 89 total cpu time spent up to now is 57.9 secs Computing kpt #: 90 total cpu time spent up to now is 58.4 secs Computing kpt #: 91 total cpu time spent up to now is 59.0 secs Computing kpt #: 92 total cpu time spent up to now is 59.5 secs Computing kpt #: 93 total cpu time spent up to now is 60.1 secs Computing kpt #: 94 total cpu time spent up to now is 60.6 secs Computing kpt #: 95 total cpu time spent up to now is 61.1 secs Computing kpt #: 96 total cpu time spent up to now is 61.6 secs Computing kpt #: 97 total cpu time spent up to now is 62.1 secs Computing kpt #: 98 total cpu time spent up to now is 62.7 secs Computing kpt #: 99 total cpu time spent up to now is 63.2 secs Computing kpt #: 100 total cpu time spent up to now is 63.7 secs Computing kpt #: 101 total cpu time spent up to now is 64.3 secs Computing kpt #: 102 total cpu time spent up to now is 64.8 secs Computing kpt #: 103 total cpu time spent up to now is 65.4 secs Computing kpt #: 104 total cpu time spent up to now is 65.9 secs Computing kpt #: 105 total cpu time spent up to now is 66.6 secs Computing kpt #: 106 total cpu time spent up to now is 67.1 secs Computing kpt #: 107 total cpu time spent up to now is 67.8 secs Computing kpt #: 108 total cpu time spent up to now is 68.4 secs Computing kpt #: 109 total cpu time spent up to now is 69.0 secs Computing kpt #: 110 total cpu time spent up to now is 69.7 secs Computing kpt #: 111 total cpu time spent up to now is 70.3 secs Computing kpt #: 112 total cpu time spent up to now is 70.9 secs Computing kpt #: 113 total cpu time spent up to now is 71.6 secs Computing kpt #: 114 total cpu time spent up to now is 72.2 secs Computing kpt #: 115 total cpu time spent up to now is 72.8 secs Computing kpt #: 116 total cpu time spent up to now is 73.4 secs Computing kpt #: 117 total cpu time spent up to now is 74.1 secs Computing kpt #: 118 total cpu time spent up to now is 74.7 secs Computing kpt #: 119 total cpu time spent up to now is 75.3 secs Computing kpt #: 120 total cpu time spent up to now is 76.0 secs Computing kpt #: 121 total cpu time spent up to now is 76.6 secs Computing kpt #: 122 total cpu time spent up to now is 77.3 secs Computing kpt #: 123 total cpu time spent up to now is 77.8 secs Computing kpt #: 124 total cpu time spent up to now is 78.4 secs Computing kpt #: 125 total cpu time spent up to now is 78.9 secs Computing kpt #: 126 total cpu time spent up to now is 79.5 secs Computing kpt #: 127 total cpu time spent up to now is 80.0 secs Computing kpt #: 128 total cpu time spent up to now is 80.6 secs Computing kpt #: 129 total cpu time spent up to now is 81.1 secs Computing kpt #: 130 total cpu time spent up to now is 81.7 secs Computing kpt #: 131 total cpu time spent up to now is 82.2 secs Computing kpt #: 132 total cpu time spent up to now is 82.7 secs Computing kpt #: 133 total cpu time spent up to now is 83.3 secs Computing kpt #: 134 total cpu time spent up to now is 83.8 secs Computing kpt #: 135 total cpu time spent up to now is 84.4 secs Computing kpt #: 136 total cpu time spent up to now is 84.9 secs Computing kpt #: 137 total cpu time spent up to now is 85.5 secs Computing kpt #: 138 total cpu time spent up to now is 86.1 secs Computing kpt #: 139 total cpu time spent up to now is 86.8 secs Computing kpt #: 140 total cpu time spent up to now is 87.4 secs Computing kpt #: 141 total cpu time spent up to now is 88.1 secs Computing kpt #: 142 total cpu time spent up to now is 88.7 secs Computing kpt #: 143 total cpu time spent up to now is 89.4 secs Computing kpt #: 144 total cpu time spent up to now is 90.0 secs Computing kpt #: 145 total cpu time spent up to now is 90.7 secs Computing kpt #: 146 total cpu time spent up to now is 91.3 secs Computing kpt #: 147 total cpu time spent up to now is 91.9 secs Computing kpt #: 148 total cpu time spent up to now is 92.6 secs Computing kpt #: 149 total cpu time spent up to now is 93.3 secs Computing kpt #: 150 total cpu time spent up to now is 93.9 secs Computing kpt #: 151 total cpu time spent up to now is 94.6 secs Computing kpt #: 152 total cpu time spent up to now is 95.2 secs Computing kpt #: 153 total cpu time spent up to now is 95.9 secs Computing kpt #: 154 total cpu time spent up to now is 96.5 secs Computing kpt #: 155 total cpu time spent up to now is 97.2 secs Computing kpt #: 156 total cpu time spent up to now is 97.8 secs Computing kpt #: 157 total cpu time spent up to now is 98.4 secs Computing kpt #: 158 total cpu time spent up to now is 99.1 secs Computing kpt #: 159 total cpu time spent up to now is 99.7 secs Computing kpt #: 160 total cpu time spent up to now is 100.3 secs Computing kpt #: 161 total cpu time spent up to now is 101.0 secs Computing kpt #: 162 total cpu time spent up to now is 101.6 secs Computing kpt #: 163 total cpu time spent up to now is 102.2 secs Computing kpt #: 164 total cpu time spent up to now is 102.9 secs Computing kpt #: 165 total cpu time spent up to now is 103.5 secs Computing kpt #: 166 total cpu time spent up to now is 104.2 secs Computing kpt #: 167 total cpu time spent up to now is 104.8 secs Computing kpt #: 168 total cpu time spent up to now is 105.4 secs Computing kpt #: 169 total cpu time spent up to now is 106.1 secs Computing kpt #: 170 total cpu time spent up to now is 106.7 secs Computing kpt #: 171 total cpu time spent up to now is 107.3 secs Computing kpt #: 172 total cpu time spent up to now is 108.0 secs Computing kpt #: 173 total cpu time spent up to now is 108.6 secs Computing kpt #: 174 total cpu time spent up to now is 109.3 secs Computing kpt #: 175 total cpu time spent up to now is 109.9 secs Computing kpt #: 176 total cpu time spent up to now is 110.5 secs Computing kpt #: 177 total cpu time spent up to now is 111.2 secs Computing kpt #: 178 total cpu time spent up to now is 111.8 secs Computing kpt #: 179 total cpu time spent up to now is 112.4 secs Computing kpt #: 180 total cpu time spent up to now is 113.1 secs Computing kpt #: 181 total cpu time spent up to now is 113.7 secs Computing kpt #: 182 total cpu time spent up to now is 114.3 secs Computing kpt #: 183 total cpu time spent up to now is 114.9 secs Computing kpt #: 184 total cpu time spent up to now is 115.6 secs Computing kpt #: 185 total cpu time spent up to now is 116.2 secs Computing kpt #: 186 total cpu time spent up to now is 116.8 secs Computing kpt #: 187 total cpu time spent up to now is 117.4 secs Computing kpt #: 188 total cpu time spent up to now is 118.0 secs Computing kpt #: 189 total cpu time spent up to now is 118.5 secs Computing kpt #: 190 total cpu time spent up to now is 119.1 secs Computing kpt #: 191 total cpu time spent up to now is 119.6 secs Computing kpt #: 192 total cpu time spent up to now is 120.1 secs Computing kpt #: 193 total cpu time spent up to now is 120.8 secs Computing kpt #: 194 total cpu time spent up to now is 121.4 secs Computing kpt #: 195 total cpu time spent up to now is 122.0 secs Computing kpt #: 196 total cpu time spent up to now is 122.6 secs Computing kpt #: 197 total cpu time spent up to now is 123.2 secs Computing kpt #: 198 total cpu time spent up to now is 123.8 secs Computing kpt #: 199 total cpu time spent up to now is 124.4 secs Computing kpt #: 200 total cpu time spent up to now is 125.1 secs Computing kpt #: 201 total cpu time spent up to now is 125.7 secs Computing kpt #: 202 total cpu time spent up to now is 126.3 secs Computing kpt #: 203 total cpu time spent up to now is 127.0 secs Computing kpt #: 204 total cpu time spent up to now is 127.6 secs Computing kpt #: 205 total cpu time spent up to now is 128.2 secs Computing kpt #: 206 total cpu time spent up to now is 128.9 secs Computing kpt #: 207 total cpu time spent up to now is 129.5 secs Computing kpt #: 208 total cpu time spent up to now is 130.2 secs Computing kpt #: 209 total cpu time spent up to now is 130.8 secs Computing kpt #: 210 total cpu time spent up to now is 131.4 secs Computing kpt #: 211 total cpu time spent up to now is 132.1 secs Computing kpt #: 212 total cpu time spent up to now is 132.7 secs Computing kpt #: 213 total cpu time spent up to now is 133.4 secs Computing kpt #: 214 total cpu time spent up to now is 134.0 secs Computing kpt #: 215 total cpu time spent up to now is 134.7 secs Computing kpt #: 216 total cpu time spent up to now is 135.4 secs Computing kpt #: 217 total cpu time spent up to now is 136.0 secs Computing kpt #: 218 total cpu time spent up to now is 136.7 secs Computing kpt #: 219 total cpu time spent up to now is 137.3 secs Computing kpt #: 220 total cpu time spent up to now is 138.0 secs Computing kpt #: 221 total cpu time spent up to now is 138.6 secs Computing kpt #: 222 total cpu time spent up to now is 139.3 secs Computing kpt #: 223 total cpu time spent up to now is 139.9 secs Computing kpt #: 224 total cpu time spent up to now is 140.6 secs Computing kpt #: 225 total cpu time spent up to now is 141.2 secs Computing kpt #: 226 total cpu time spent up to now is 141.8 secs Computing kpt #: 227 total cpu time spent up to now is 142.5 secs Computing kpt #: 228 total cpu time spent up to now is 143.1 secs Computing kpt #: 229 total cpu time spent up to now is 143.7 secs Computing kpt #: 230 total cpu time spent up to now is 144.4 secs Computing kpt #: 231 total cpu time spent up to now is 145.0 secs Computing kpt #: 232 total cpu time spent up to now is 145.6 secs Computing kpt #: 233 total cpu time spent up to now is 146.3 secs Computing kpt #: 234 total cpu time spent up to now is 146.9 secs Computing kpt #: 235 total cpu time spent up to now is 147.6 secs Computing kpt #: 236 total cpu time spent up to now is 148.2 secs Computing kpt #: 237 total cpu time spent up to now is 148.8 secs Computing kpt #: 238 total cpu time spent up to now is 149.5 secs Computing kpt #: 239 total cpu time spent up to now is 150.1 secs Computing kpt #: 240 total cpu time spent up to now is 150.8 secs Computing kpt #: 241 total cpu time spent up to now is 151.4 secs Computing kpt #: 242 total cpu time spent up to now is 152.0 secs Computing kpt #: 243 total cpu time spent up to now is 152.7 secs Computing kpt #: 244 total cpu time spent up to now is 153.3 secs Computing kpt #: 245 total cpu time spent up to now is 154.0 secs Computing kpt #: 246 total cpu time spent up to now is 154.6 secs Computing kpt #: 247 total cpu time spent up to now is 155.2 secs Computing kpt #: 248 total cpu time spent up to now is 155.9 secs Computing kpt #: 249 total cpu time spent up to now is 156.5 secs Computing kpt #: 250 total cpu time spent up to now is 157.2 secs Computing kpt #: 251 total cpu time spent up to now is 157.9 secs Computing kpt #: 252 total cpu time spent up to now is 158.6 secs Computing kpt #: 253 total cpu time spent up to now is 159.3 secs Computing kpt #: 254 total cpu time spent up to now is 159.9 secs ethr = 2.38E-08, avg # of iterations = 22.1 total cpu time spent up to now is 159.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5577 PWs) bands (ev): -21.6878 -21.6878 -20.7484 -20.7484 -20.7157 -20.7157 -15.5089 -15.5089 -15.5089 -15.5089 -12.5364 -12.5364 -12.5289 -12.5289 -12.5289 -12.5289 -6.4656 -6.4656 -5.6106 -5.6106 -5.6106 -5.6106 -5.6021 -5.6021 -5.3548 -5.3548 -4.7602 -4.7602 -4.7602 -4.7602 -4.4603 -4.4603 -4.4603 -4.4603 -2.1069 -2.1069 5.4398 5.4398 6.8477 6.8477 6.8477 6.8477 7.2575 7.2575 8.7543 8.7543 8.7543 8.7543 10.4863 10.4863 k = 0.0135-0.0078 0.0110 ( 5557 PWs) bands (ev): -21.6878 -21.6878 -20.7484 -20.7484 -20.7157 -20.7157 -15.5089 -15.5089 -15.5089 -15.5089 -12.5364 -12.5364 -12.5289 -12.5289 -12.5289 -12.5289 -6.4656 -6.4656 -5.6206 -5.6206 -5.6106 -5.6106 -5.5920 -5.5920 -5.3551 -5.3551 -4.7600 -4.7600 -4.7598 -4.7598 -4.4610 -4.4610 -4.4603 -4.4603 -2.1061 -2.1061 5.4385 5.4385 6.8310 6.8310 6.8483 6.8483 7.2779 7.2779 8.7556 8.7556 8.7585 8.7585 10.4846 10.4846 k = 0.0270-0.0156 0.0221 ( 5517 PWs) bands (ev): -21.6877 -21.6877 -20.7484 -20.7484 -20.7158 -20.7158 -15.5089 -15.5089 -15.5089 -15.5089 -12.5364 -12.5364 -12.5289 -12.5289 -12.5289 -12.5289 -6.4657 -6.4657 -5.6338 -5.6338 -5.6107 -5.6107 -5.5785 -5.5785 -5.3561 -5.3561 -4.7596 -4.7596 -4.7586 -4.7586 -4.4631 -4.4631 -4.4604 -4.4604 -2.1039 -2.1039 5.4347 5.4347 6.7889 6.7889 6.8501 6.8501 7.3311 7.3311 8.7597 8.7597 8.7713 8.7713 10.4792 10.4792 k = 0.0405-0.0234 0.0331 ( 5501 PWs) bands (ev): -21.6876 -21.6876 -20.7483 -20.7483 -20.7159 -20.7159 -15.5089 -15.5089 -15.5089 -15.5089 -12.5364 -12.5364 -12.5289 -12.5289 -12.5289 -12.5289 -6.4657 -6.4657 -5.6470 -5.6470 -5.6108 -5.6108 -5.5647 -5.5647 -5.3577 -5.3577 -4.7588 -4.7588 -4.7567 -4.7567 -4.4664 -4.4664 -4.4605 -4.4605 -2.1002 -2.1002 5.4283 5.4283 6.7344 6.7344 6.8530 6.8530 7.4038 7.4038 8.7664 8.7664 8.7925 8.7925 10.4679 10.4679 k = 0.0541-0.0312 0.0441 ( 5485 PWs) bands (ev): -21.6875 -21.6875 -20.7483 -20.7483 -20.7161 -20.7161 -15.5089 -15.5089 -15.5089 -15.5089 -12.5364 -12.5364 -12.5289 -12.5289 -12.5288 -12.5288 -6.4658 -6.4658 -5.6603 -5.6603 -5.6110 -5.6110 -5.5508 -5.5508 -5.3599 -5.3599 -4.7577 -4.7577 -4.7540 -4.7540 -4.4710 -4.4710 -4.4606 -4.4606 -2.0951 -2.0951 5.4194 5.4194 6.6764 6.6764 6.8571 6.8571 7.4873 7.4873 8.7759 8.7759 8.8221 8.8221 10.4475 10.4475 k = 0.0676-0.0390 0.0552 ( 5469 PWs) bands (ev): -21.6874 -21.6874 -20.7482 -20.7482 -20.7163 -20.7163 -15.5089 -15.5089 -15.5089 -15.5089 -12.5364 -12.5364 -12.5289 -12.5289 -12.5288 -12.5288 -6.4659 -6.4659 -5.6734 -5.6734 -5.6113 -5.6113 -5.5368 -5.5368 -5.3627 -5.3627 -4.7564 -4.7564 -4.7506 -4.7506 -4.4769 -4.4769 -4.4607 -4.4607 -2.0887 -2.0887 5.4078 5.4078 6.6193 6.6193 6.8623 6.8623 7.5766 7.5766 8.7881 8.7881 8.8600 8.8600 10.4149 10.4149 k = 0.0811-0.0468 0.0662 ( 5465 PWs) bands (ev): -21.6872 -21.6872 -20.7482 -20.7482 -20.7166 -20.7166 -15.5089 -15.5089 -15.5089 -15.5089 -12.5363 -12.5363 -12.5289 -12.5289 -12.5288 -12.5288 -6.4660 -6.4660 -5.6863 -5.6863 -5.6116 -5.6116 -5.5228 -5.5228 -5.3661 -5.3661 -4.7548 -4.7548 -4.7464 -4.7464 -4.4838 -4.4838 -4.4609 -4.4609 -2.0810 -2.0810 5.3938 5.3938 6.5657 6.5657 6.8686 6.8686 7.6690 7.6690 8.8029 8.8029 8.9060 8.9060 10.3694 10.3694 k = 0.0946-0.0546 0.0772 ( 5465 PWs) bands (ev): -21.6870 -21.6870 -20.7481 -20.7481 -20.7169 -20.7169 -15.5089 -15.5089 -15.5088 -15.5088 -12.5363 -12.5363 -12.5289 -12.5289 -12.5288 -12.5288 -6.4661 -6.4661 -5.6992 -5.6992 -5.6119 -5.6119 -5.5086 -5.5086 -5.3701 -5.3701 -4.7530 -4.7530 -4.7415 -4.7415 -4.4917 -4.4917 -4.4611 -4.4611 -2.0722 -2.0722 5.3775 5.3775 6.5167 6.5167 6.8758 6.8758 7.7629 7.7629 8.8205 8.8205 8.9598 8.9598 10.3127 10.3127 k = 0.1081-0.0624 0.0883 ( 5449 PWs) bands (ev): -21.6868 -21.6868 -20.7480 -20.7480 -20.7173 -20.7173 -15.5089 -15.5089 -15.5088 -15.5088 -12.5362 -12.5362 -12.5289 -12.5289 -12.5288 -12.5288 -6.4663 -6.4663 -5.7118 -5.7118 -5.6123 -5.6123 -5.4945 -5.4945 -5.3745 -5.3745 -4.7510 -4.7510 -4.7360 -4.7360 -4.5005 -4.5005 -4.4614 -4.4614 -2.0625 -2.0625 5.3590 5.3590 6.4731 6.4731 6.8841 6.8841 7.8571 7.8571 8.8407 8.8407 9.0208 9.0208 10.2467 10.2467 k = 0.1216-0.0702 0.0993 ( 5457 PWs) bands (ev): -21.6865 -21.6865 -20.7479 -20.7479 -20.7177 -20.7177 -15.5089 -15.5089 -15.5088 -15.5088 -12.5362 -12.5362 -12.5289 -12.5289 -12.5287 -12.5287 -6.4664 -6.4664 -5.7243 -5.7243 -5.6127 -5.6127 -5.4803 -5.4803 -5.3795 -5.3795 -4.7489 -4.7489 -4.7299 -4.7299 -4.5101 -4.5101 -4.4618 -4.4618 -2.0518 -2.0518 5.3387 5.3387 6.4353 6.4353 6.8932 6.8932 7.9507 7.9507 8.8636 8.8636 9.0885 9.0885 10.1734 10.1734 k = 0.1351-0.0780 0.1103 ( 5449 PWs) bands (ev): -21.6862 -21.6862 -20.7478 -20.7478 -20.7181 -20.7181 -15.5089 -15.5089 -15.5088 -15.5088 -12.5361 -12.5361 -12.5289 -12.5289 -12.5287 -12.5287 -6.4666 -6.4666 -5.7366 -5.7366 -5.6132 -5.6132 -5.4661 -5.4661 -5.3849 -5.3849 -4.7468 -4.7468 -4.7231 -4.7231 -4.5203 -4.5203 -4.4622 -4.4622 -2.0405 -2.0405 5.3170 5.3170 6.4032 6.4032 6.9031 6.9031 8.0432 8.0432 8.8892 8.8892 9.1617 9.1617 10.0943 10.0943 k = 0.1486-0.0858 0.1214 ( 5449 PWs) bands (ev): -21.6859 -21.6859 -20.7476 -20.7476 -20.7186 -20.7186 -15.5089 -15.5089 -15.5088 -15.5088 -12.5361 -12.5361 -12.5289 -12.5289 -12.5287 -12.5287 -6.4668 -6.4668 -5.7487 -5.7487 -5.6137 -5.6137 -5.4520 -5.4520 -5.3908 -5.3908 -4.7445 -4.7445 -4.7159 -4.7159 -4.5309 -4.5309 -4.4627 -4.4627 -2.0285 -2.0285 5.2944 5.2944 6.3767 6.3767 6.9138 6.9138 8.1341 8.1341 8.9175 8.9175 9.2392 9.2392 10.0106 10.0106 k = 0.1622-0.0936 0.1324 ( 5449 PWs) bands (ev): -21.6856 -21.6856 -20.7475 -20.7475 -20.7191 -20.7191 -15.5089 -15.5089 -15.5087 -15.5087 -12.5360 -12.5360 -12.5289 -12.5289 -12.5286 -12.5286 -6.4671 -6.4671 -5.7606 -5.7606 -5.6142 -5.6142 -5.4379 -5.4379 -5.3971 -5.3971 -4.7423 -4.7423 -4.7081 -4.7081 -4.5419 -4.5419 -4.4633 -4.4633 -2.0162 -2.0162 5.2714 5.2714 6.3554 6.3554 6.9252 6.9252 8.2230 8.2230 8.9485 8.9485 9.3193 9.3193 9.9234 9.9234 k = 0.1757-0.1014 0.1434 ( 5425 PWs) bands (ev): -21.6853 -21.6853 -20.7473 -20.7473 -20.7196 -20.7196 -15.5089 -15.5089 -15.5087 -15.5087 -12.5359 -12.5359 -12.5288 -12.5288 -12.5286 -12.5286 -6.4673 -6.4673 -5.7723 -5.7723 -5.6147 -5.6147 -5.4238 -5.4238 -5.4037 -5.4037 -4.7402 -4.7402 -4.6999 -4.6999 -4.5530 -4.5530 -4.4639 -4.4639 -2.0035 -2.0035 5.2487 5.2487 6.3390 6.3390 6.9371 6.9371 8.3097 8.3097 8.9821 8.9821 9.4003 9.4003 9.8338 9.8338 k = 0.1892-0.1092 0.1545 ( 5421 PWs) bands (ev): -21.6849 -21.6849 -20.7472 -20.7472 -20.7202 -20.7202 -15.5088 -15.5088 -15.5087 -15.5087 -12.5359 -12.5359 -12.5288 -12.5288 -12.5285 -12.5285 -6.4676 -6.4676 -5.7836 -5.7836 -5.6153 -5.6153 -5.4107 -5.4107 -5.4099 -5.4099 -4.7381 -4.7381 -4.6912 -4.6912 -4.5641 -4.5641 -4.4646 -4.4646 -1.9907 -1.9907 5.2267 5.2267 6.3270 6.3270 6.9495 6.9495 8.3938 8.3938 9.0183 9.0183 9.4798 9.4798 9.7426 9.7426 k = 0.2027-0.1170 0.1655 ( 5437 PWs) bands (ev): -21.6845 -21.6845 -20.7470 -20.7470 -20.7208 -20.7208 -15.5088 -15.5088 -15.5086 -15.5086 -12.5358 -12.5358 -12.5288 -12.5288 -12.5285 -12.5285 -6.4678 -6.4678 -5.7947 -5.7947 -5.6158 -5.6158 -5.4179 -5.4179 -5.3961 -5.3961 -4.7363 -4.7363 -4.6823 -4.6823 -4.5751 -4.5751 -4.4655 -4.4655 -1.9778 -1.9778 5.2059 5.2059 6.3190 6.3190 6.9622 6.9622 8.4748 8.4748 9.0572 9.0572 9.5554 9.5554 9.6507 9.6507 k = 0.2162-0.1248 0.1765 ( 5429 PWs) bands (ev): -21.6842 -21.6842 -20.7469 -20.7469 -20.7214 -20.7214 -15.5088 -15.5088 -15.5086 -15.5086 -12.5357 -12.5357 -12.5288 -12.5288 -12.5285 -12.5285 -6.4681 -6.4681 -5.8055 -5.8055 -5.6164 -5.6164 -5.4254 -5.4254 -5.3824 -5.3824 -4.7347 -4.7347 -4.6730 -4.6730 -4.5857 -4.5857 -4.4664 -4.4664 -1.9651 -1.9651 5.1869 5.1869 6.3144 6.3144 6.9753 6.9753 8.5519 8.5519 9.0987 9.0987 9.5587 9.5587 9.6247 9.6247 k = 0.2297-0.1326 0.1876 ( 5437 PWs) bands (ev): -21.6838 -21.6838 -20.7467 -20.7467 -20.7220 -20.7220 -15.5088 -15.5088 -15.5086 -15.5086 -12.5356 -12.5356 -12.5288 -12.5288 -12.5284 -12.5284 -6.4685 -6.4685 -5.8160 -5.8160 -5.6169 -5.6169 -5.4332 -5.4332 -5.3690 -5.3690 -4.7333 -4.7333 -4.6635 -4.6635 -4.5960 -4.5960 -4.4674 -4.4674 -1.9526 -1.9526 5.1700 5.1700 6.3129 6.3129 6.9885 6.9885 8.6242 8.6242 9.1428 9.1428 9.4674 9.4674 9.6856 9.6856 k = 0.2432-0.1404 0.1986 ( 5429 PWs) bands (ev): -21.6834 -21.6834 -20.7466 -20.7466 -20.7226 -20.7226 -15.5088 -15.5088 -15.5085 -15.5085 -12.5356 -12.5356 -12.5288 -12.5288 -12.5284 -12.5284 -6.4688 -6.4688 -5.8262 -5.8262 -5.6174 -5.6174 -5.4410 -5.4410 -5.3558 -5.3558 -4.7324 -4.7324 -4.6539 -4.6539 -4.6057 -4.6057 -4.4686 -4.4686 -1.9404 -1.9404 5.1555 5.1555 6.3141 6.3141 7.0018 7.0018 8.6902 8.6902 9.1895 9.1895 9.3775 9.3775 9.7369 9.7369 k = 0.2568-0.1482 0.2096 ( 5445 PWs) bands (ev): -21.6830 -21.6830 -20.7464 -20.7464 -20.7232 -20.7232 -15.5088 -15.5088 -15.5085 -15.5085 -12.5355 -12.5355 -12.5288 -12.5288 -12.5283 -12.5283 -6.4691 -6.4691 -5.8359 -5.8359 -5.6178 -5.6178 -5.4490 -5.4490 -5.3428 -5.3428 -4.7319 -4.7319 -4.6441 -4.6441 -4.6146 -4.6146 -4.4698 -4.4698 -1.9286 -1.9286 5.1436 5.1436 6.3176 6.3176 7.0150 7.0150 8.7480 8.7480 9.2378 9.2378 9.2902 9.2902 9.7788 9.7788 k = 0.2703-0.1560 0.2207 ( 5445 PWs) bands (ev): -21.6826 -21.6826 -20.7462 -20.7462 -20.7238 -20.7238 -15.5088 -15.5088 -15.5085 -15.5085 -12.5354 -12.5354 -12.5288 -12.5288 -12.5283 -12.5283 -6.4695 -6.4695 -5.8453 -5.8453 -5.6182 -5.6182 -5.4571 -5.4571 -5.3302 -5.3302 -4.7319 -4.7319 -4.6344 -4.6344 -4.6227 -4.6227 -4.4711 -4.4711 -1.9173 -1.9173 5.1344 5.1344 6.3231 6.3231 7.0281 7.0281 8.7953 8.7953 9.2020 9.2020 9.2919 9.2919 9.8133 9.8133 k = 0.2838-0.1638 0.2317 ( 5437 PWs) bands (ev): -21.6822 -21.6822 -20.7461 -20.7461 -20.7244 -20.7244 -15.5088 -15.5088 -15.5084 -15.5084 -12.5353 -12.5353 -12.5287 -12.5287 -12.5282 -12.5282 -6.4698 -6.4698 -5.8543 -5.8543 -5.6186 -5.6186 -5.4652 -5.4652 -5.3180 -5.3180 -4.7324 -4.7324 -4.6300 -4.6300 -4.6246 -4.6246 -4.4726 -4.4726 -1.9066 -1.9066 5.1281 5.1281 6.3303 6.3303 7.0410 7.0410 8.8298 8.8298 9.1193 9.1193 9.3459 9.3459 9.8438 9.8438 k = 0.2973-0.1716 0.2427 ( 5445 PWs) bands (ev): -21.6819 -21.6819 -20.7459 -20.7459 -20.7250 -20.7250 -15.5088 -15.5088 -15.5084 -15.5084 -12.5353 -12.5353 -12.5287 -12.5287 -12.5282 -12.5282 -6.4701 -6.4701 -5.8629 -5.8629 -5.6188 -5.6188 -5.4733 -5.4733 -5.3062 -5.3062 -4.7335 -4.7335 -4.6362 -4.6362 -4.6149 -4.6149 -4.4741 -4.4741 -1.8965 -1.8965 5.1245 5.1245 6.3389 6.3389 7.0536 7.0536 8.8491 8.8491 9.0394 9.0394 9.4027 9.4027 9.8746 9.8746 k = 0.3108-0.1794 0.2538 ( 5453 PWs) bands (ev): -21.6815 -21.6815 -20.7458 -20.7458 -20.7255 -20.7255 -15.5087 -15.5087 -15.5084 -15.5084 -12.5352 -12.5352 -12.5287 -12.5287 -12.5281 -12.5281 -6.4705 -6.4705 -5.8710 -5.8710 -5.6190 -5.6190 -5.4814 -5.4814 -5.2948 -5.2948 -4.7352 -4.7352 -4.6414 -4.6414 -4.6054 -4.6054 -4.4757 -4.4757 -1.8870 -1.8870 5.1236 5.1236 6.3488 6.3488 7.0658 7.0658 8.8522 8.8522 8.9629 8.9629 9.4621 9.4621 9.9096 9.9096 k = 0.3243-0.1872 0.2648 ( 5453 PWs) bands (ev): -21.6812 -21.6812 -20.7456 -20.7456 -20.7261 -20.7261 -15.5087 -15.5087 -15.5084 -15.5084 -12.5351 -12.5351 -12.5287 -12.5287 -12.5281 -12.5281 -6.4708 -6.4708 -5.8786 -5.8786 -5.6190 -5.6190 -5.4893 -5.4893 -5.2839 -5.2839 -4.7373 -4.7373 -4.6457 -4.6457 -4.5961 -4.5961 -4.4775 -4.4775 -1.8782 -1.8782 5.1252 5.1252 6.3596 6.3596 7.0775 7.0775 8.8393 8.8393 8.8904 8.8904 9.5239 9.5239 9.9511 9.9511 k = 0.3378-0.1951 0.2758 ( 5450 PWs) bands (ev): -21.6808 -21.6808 -20.7455 -20.7455 -20.7266 -20.7266 -15.5087 -15.5087 -15.5083 -15.5083 -12.5351 -12.5351 -12.5287 -12.5287 -12.5281 -12.5281 -6.4712 -6.4712 -5.8858 -5.8858 -5.6190 -5.6190 -5.4970 -5.4970 -5.2736 -5.2736 -4.7398 -4.7398 -4.6491 -4.6491 -4.5870 -4.5870 -4.4793 -4.4793 -1.8702 -1.8702 5.1291 5.1291 6.3712 6.3712 7.0886 7.0886 8.8122 8.8122 8.8220 8.8220 9.5881 9.5881 9.9998 9.9998 k = 0.3514-0.2029 0.2869 ( 5474 PWs) bands (ev): -21.6805 -21.6805 -20.7453 -20.7453 -20.7271 -20.7271 -15.5087 -15.5087 -15.5083 -15.5083 -12.5350 -12.5350 -12.5286 -12.5286 -12.5280 -12.5280 -6.4715 -6.4715 -5.8925 -5.8925 -5.6189 -5.6189 -5.5045 -5.5045 -5.2639 -5.2639 -4.7426 -4.7426 -4.6518 -4.6518 -4.5782 -4.5782 -4.4811 -4.4811 -1.8628 -1.8628 5.1349 5.1349 6.3835 6.3835 7.0991 7.0991 8.7581 8.7581 8.7735 8.7735 9.6545 9.6545 10.0549 10.0549 k = 0.3649-0.2107 0.2979 ( 5474 PWs) bands (ev): -21.6802 -21.6802 -20.7452 -20.7452 -20.7276 -20.7276 -15.5087 -15.5087 -15.5083 -15.5083 -12.5349 -12.5349 -12.5286 -12.5286 -12.5280 -12.5280 -6.4718 -6.4718 -5.8986 -5.8986 -5.6186 -5.6186 -5.5118 -5.5118 -5.2549 -5.2549 -4.7455 -4.7455 -4.6538 -4.6538 -4.5699 -4.5699 -4.4831 -4.4831 -1.8562 -1.8562 5.1423 5.1423 6.3961 6.3961 7.1088 7.1088 8.6989 8.6989 8.7267 8.7267 9.7232 9.7232 10.1149 10.1149 k = 0.3784-0.2185 0.3089 ( 5462 PWs) bands (ev): -21.6799 -21.6799 -20.7451 -20.7451 -20.7280 -20.7280 -15.5087 -15.5087 -15.5083 -15.5083 -12.5349 -12.5349 -12.5286 -12.5286 -12.5279 -12.5279 -6.4721 -6.4721 -5.9042 -5.9042 -5.6182 -5.6182 -5.5186 -5.5186 -5.2466 -5.2466 -4.7484 -4.7484 -4.6553 -4.6553 -4.5619 -4.5619 -4.4851 -4.4851 -1.8503 -1.8503 5.1510 5.1510 6.4088 6.4088 7.1178 7.1178 8.6447 8.6447 8.6748 8.6748 9.7938 9.7938 10.1778 10.1778 k = 0.3919-0.2263 0.3200 ( 5474 PWs) bands (ev): -21.6797 -21.6797 -20.7450 -20.7450 -20.7284 -20.7284 -15.5087 -15.5087 -15.5082 -15.5082 -12.5348 -12.5348 -12.5286 -12.5286 -12.5279 -12.5279 -6.4724 -6.4724 -5.9093 -5.9093 -5.6177 -5.6177 -5.5251 -5.5251 -5.2389 -5.2389 -4.7513 -4.7513 -4.6563 -4.6563 -4.5544 -4.5544 -4.4872 -4.4872 -1.8450 -1.8450 5.1604 5.1604 6.4215 6.4215 7.1260 7.1260 8.5957 8.5957 8.6208 8.6208 9.8663 9.8663 10.2413 10.2413 k = 0.4054-0.2341 0.3310 ( 5478 PWs) bands (ev): -21.6794 -21.6794 -20.7449 -20.7449 -20.7288 -20.7288 -15.5087 -15.5087 -15.5082 -15.5082 -12.5348 -12.5348 -12.5286 -12.5286 -12.5279 -12.5279 -6.4726 -6.4726 -5.9138 -5.9138 -5.6171 -5.6171 -5.5311 -5.5311 -5.2321 -5.2321 -4.7540 -4.7540 -4.6571 -4.6571 -4.5473 -4.5473 -4.4894 -4.4894 -1.8405 -1.8405 5.1702 5.1702 6.4339 6.4339 7.1333 7.1333 8.5520 8.5520 8.5673 8.5673 9.9403 9.9403 10.3036 10.3036 k = 0.4189-0.2419 0.3420 ( 5458 PWs) bands (ev): -21.6792 -21.6792 -20.7448 -20.7448 -20.7291 -20.7291 -15.5087 -15.5087 -15.5082 -15.5082 -12.5347 -12.5347 -12.5286 -12.5286 -12.5279 -12.5279 -6.4728 -6.4728 -5.9177 -5.9177 -5.6165 -5.6165 -5.5365 -5.5365 -5.2261 -5.2261 -4.7564 -4.7564 -4.6576 -4.6576 -4.5407 -4.5407 -4.4917 -4.4917 -1.8366 -1.8366 5.1798 5.1798 6.4456 6.4456 7.1398 7.1398 8.5138 8.5138 8.5164 8.5164 10.0153 10.0153 10.3626 10.3626 k = 0.4324-0.2497 0.3531 ( 5446 PWs) bands (ev): -21.6791 -21.6791 -20.7447 -20.7447 -20.7294 -20.7294 -15.5087 -15.5087 -15.5082 -15.5082 -12.5347 -12.5347 -12.5286 -12.5286 -12.5278 -12.5278 -6.4730 -6.4730 -5.9210 -5.9210 -5.6158 -5.6158 -5.5413 -5.5413 -5.2210 -5.2210 -4.7585 -4.7585 -4.6580 -4.6580 -4.5347 -4.5347 -4.4941 -4.4941 -1.8333 -1.8333 5.1889 5.1889 6.4563 6.4563 7.1453 7.1453 8.4701 8.4701 8.4813 8.4813 10.0906 10.0906 10.4165 10.4165 k = 0.4459-0.2575 0.3641 ( 5450 PWs) bands (ev): -21.6789 -21.6789 -20.7446 -20.7446 -20.7296 -20.7296 -15.5087 -15.5087 -15.5082 -15.5082 -12.5347 -12.5347 -12.5285 -12.5285 -12.5278 -12.5278 -6.4732 -6.4732 -5.9237 -5.9237 -5.6151 -5.6151 -5.5455 -5.5455 -5.2167 -5.2167 -4.7603 -4.7603 -4.6582 -4.6582 -4.5292 -4.5292 -4.4966 -4.4966 -1.8307 -1.8307 5.1970 5.1970 6.4658 6.4658 7.1498 7.1498 8.4299 8.4299 8.4545 8.4545 10.1649 10.1649 10.4636 10.4636 k = 0.4595-0.2653 0.3751 ( 5450 PWs) bands (ev): -21.6788 -21.6788 -20.7446 -20.7446 -20.7298 -20.7298 -15.5086 -15.5086 -15.5082 -15.5082 -12.5347 -12.5347 -12.5285 -12.5285 -12.5278 -12.5278 -6.4733 -6.4733 -5.9259 -5.9259 -5.6144 -5.6144 -5.5488 -5.5488 -5.2134 -5.2134 -4.7617 -4.7617 -4.6584 -4.6584 -4.5243 -4.5243 -4.4991 -4.4991 -1.8287 -1.8287 5.2037 5.2037 6.4735 6.4735 7.1533 7.1533 8.3971 8.3971 8.4336 8.4336 10.2357 10.2357 10.5022 10.5022 k = 0.4730-0.2731 0.3862 ( 5442 PWs) bands (ev): -21.6787 -21.6787 -20.7446 -20.7446 -20.7299 -20.7299 -15.5086 -15.5086 -15.5082 -15.5082 -12.5346 -12.5346 -12.5285 -12.5285 -12.5278 -12.5278 -6.4734 -6.4734 -5.9274 -5.9274 -5.6139 -5.6139 -5.5513 -5.5513 -5.2110 -5.2110 -4.7627 -4.7627 -4.6585 -4.6585 -4.5200 -4.5200 -4.5017 -4.5017 -1.8272 -1.8272 5.2087 5.2087 6.4794 6.4794 7.1559 7.1559 8.3730 8.3730 8.4186 8.4186 10.2984 10.2984 10.5309 10.5309 k = 0.4865-0.2809 0.3972 ( 5434 PWs) bands (ev): -21.6787 -21.6787 -20.7445 -20.7445 -20.7300 -20.7300 -15.5086 -15.5086 -15.5081 -15.5081 -12.5346 -12.5346 -12.5285 -12.5285 -12.5278 -12.5278 -6.4735 -6.4735 -5.9283 -5.9283 -5.6136 -5.6136 -5.5528 -5.5528 -5.2096 -5.2096 -4.7633 -4.7633 -4.6585 -4.6585 -4.5167 -4.5167 -4.5040 -4.5040 -1.8264 -1.8264 5.2118 5.2118 6.4830 6.4830 7.1574 7.1574 8.3581 8.3581 8.4096 8.4096 10.3446 10.3446 10.5486 10.5486 k = 0.5000-0.2887 0.4082 ( 5434 PWs) bands (ev): -21.6786 -21.6786 -20.7445 -20.7445 -20.7300 -20.7300 -15.5086 -15.5086 -15.5081 -15.5081 -12.5346 -12.5346 -12.5285 -12.5285 -12.5278 -12.5278 -6.4735 -6.4735 -5.9286 -5.9286 -5.6135 -5.6135 -5.5533 -5.5533 -5.2091 -5.2091 -4.7635 -4.7635 -4.6585 -4.6585 -4.5152 -4.5152 -4.5051 -4.5051 -1.8261 -1.8261 5.2129 5.2129 6.4842 6.4842 7.1579 7.1579 8.3531 8.3531 8.4066 8.4066 10.3623 10.3623 10.5546 10.5546 k = 0.5000-0.2887 0.4082 ( 5434 PWs) bands (ev): -21.6786 -21.6786 -20.7445 -20.7445 -20.7300 -20.7300 -15.5086 -15.5086 -15.5081 -15.5081 -12.5346 -12.5346 -12.5285 -12.5285 -12.5278 -12.5278 -6.4735 -6.4735 -5.9286 -5.9286 -5.6135 -5.6135 -5.5533 -5.5533 -5.2091 -5.2091 -4.7635 -4.7635 -4.6585 -4.6585 -4.5152 -4.5152 -4.5051 -4.5051 -1.8261 -1.8261 5.2129 5.2129 6.4842 6.4842 7.1579 7.1579 8.3531 8.3531 8.4066 8.4066 10.3623 10.3623 10.5546 10.5546 k = 0.5000-0.2735 0.4190 ( 5438 PWs) bands (ev): -21.6786 -21.6786 -20.7445 -20.7445 -20.7300 -20.7300 -15.5086 -15.5086 -15.5081 -15.5081 -12.5346 -12.5346 -12.5285 -12.5285 -12.5278 -12.5278 -6.4735 -6.4735 -5.9285 -5.9285 -5.6156 -5.6156 -5.5510 -5.5510 -5.2093 -5.2093 -4.7633 -4.7633 -4.6587 -4.6587 -4.5153 -4.5153 -4.5052 -4.5052 -1.8261 -1.8261 5.2135 5.2135 6.4828 6.4828 7.1541 7.1541 8.3547 8.3547 8.4125 8.4125 10.3604 10.3604 10.5561 10.5561 k = 0.5000-0.2583 0.4297 ( 5442 PWs) bands (ev): -21.6786 -21.6786 -20.7444 -20.7444 -20.7301 -20.7301 -15.5086 -15.5086 -15.5082 -15.5082 -12.5346 -12.5346 -12.5285 -12.5285 -12.5278 -12.5278 -6.4735 -6.4735 -5.9280 -5.9280 -5.6213 -5.6213 -5.5450 -5.5450 -5.2099 -5.2099 -4.7627 -4.7627 -4.6591 -4.6591 -4.5156 -4.5156 -4.5054 -4.5054 -1.8260 -1.8260 5.2153 5.2153 6.4789 6.4789 7.1429 7.1429 8.3594 8.3594 8.4299 8.4299 10.3548 10.3548 10.5602 10.5602 k = 0.5000-0.2431 0.4405 ( 5448 PWs) bands (ev): -21.6786 -21.6786 -20.7443 -20.7443 -20.7302 -20.7302 -15.5086 -15.5086 -15.5082 -15.5082 -12.5346 -12.5346 -12.5285 -12.5285 -12.5278 -12.5278 -6.4735 -6.4735 -5.9271 -5.9271 -5.6292 -5.6292 -5.5368 -5.5368 -5.2108 -5.2108 -4.7617 -4.7617 -4.6597 -4.6597 -4.5161 -4.5161 -4.5058 -4.5058 -1.8259 -1.8259 5.2183 5.2183 6.4724 6.4724 7.1249 7.1249 8.3668 8.3668 8.4583 8.4583 10.3460 10.3460 10.5659 10.5659 k = 0.5000-0.2279 0.4512 ( 5456 PWs) bands (ev): -21.6786 -21.6786 -20.7441 -20.7441 -20.7304 -20.7304 -15.5086 -15.5086 -15.5082 -15.5082 -12.5346 -12.5346 -12.5285 -12.5285 -12.5278 -12.5278 -6.4735 -6.4735 -5.9260 -5.9260 -5.6381 -5.6381 -5.5272 -5.5272 -5.2121 -5.2121 -4.7604 -4.7604 -4.6606 -4.6606 -4.5167 -4.5167 -4.5063 -4.5063 -1.8257 -1.8257 5.2224 5.2224 6.4638 6.4638 7.1013 7.1013 8.3766 8.3766 8.4968 8.4968 10.3346 10.3346 10.5717 10.5717 k = 0.5000-0.2127 0.4620 ( 5452 PWs) bands (ev): -21.6786 -21.6786 -20.7439 -20.7439 -20.7306 -20.7306 -15.5086 -15.5086 -15.5082 -15.5082 -12.5346 -12.5346 -12.5285 -12.5285 -12.5278 -12.5278 -6.4735 -6.4735 -5.9245 -5.9245 -5.6475 -5.6475 -5.5170 -5.5170 -5.2138 -5.2138 -4.7586 -4.7586 -4.6618 -4.6618 -4.5174 -4.5174 -4.5070 -4.5070 -1.8255 -1.8255 5.2276 5.2276 6.4533 6.4533 7.0731 7.0731 8.3886 8.3886 8.5442 8.5442 10.3208 10.3208 10.5758 10.5758 k = 0.5000-0.1975 0.4727 ( 5450 PWs) bands (ev): -21.6786 -21.6786 -20.7437 -20.7437 -20.7309 -20.7309 -15.5086 -15.5086 -15.5082 -15.5082 -12.5346 -12.5346 -12.5285 -12.5285 -12.5278 -12.5278 -6.4735 -6.4735 -5.9228 -5.9228 -5.6571 -5.6571 -5.5065 -5.5065 -5.2158 -5.2158 -4.7565 -4.7565 -4.6632 -4.6632 -4.5183 -4.5183 -4.5077 -4.5077 -1.8252 -1.8252 5.2336 5.2336 6.4414 6.4414 7.0415 7.0415 8.4022 8.4022 8.5996 8.5996 10.3049 10.3049 10.5766 10.5766 k = 0.5000-0.1823 0.4835 ( 5454 PWs) bands (ev): -21.6786 -21.6786 -20.7433 -20.7433 -20.7312 -20.7312 -15.5086 -15.5086 -15.5082 -15.5082 -12.5346 -12.5346 -12.5285 -12.5285 -12.5279 -12.5279 -6.4735 -6.4735 -5.9207 -5.9207 -5.6666 -5.6666 -5.4960 -5.4960 -5.2181 -5.2181 -4.7541 -4.7541 -4.6649 -4.6649 -4.5192 -4.5192 -4.5086 -4.5086 -1.8249 -1.8249 5.2404 5.2404 6.4285 6.4285 7.0077 7.0077 8.4172 8.4172 8.6617 8.6617 10.2866 10.2866 10.5733 10.5733 k = 0.5000-0.1671 0.4942 ( 5452 PWs) bands (ev): -21.6786 -21.6786 -20.7430 -20.7430 -20.7315 -20.7315 -15.5086 -15.5086 -15.5082 -15.5082 -12.5346 -12.5346 -12.5285 -12.5285 -12.5279 -12.5279 -6.4735 -6.4735 -5.9184 -5.9184 -5.6760 -5.6760 -5.4855 -5.4855 -5.2207 -5.2207 -4.7513 -4.7513 -4.6669 -4.6669 -4.5202 -4.5202 -4.5096 -4.5096 -1.8246 -1.8246 5.2478 5.2478 6.4151 6.4151 6.9728 6.9728 8.4329 8.4329 8.7297 8.7297 10.2657 10.2657 10.5660 10.5660 k = 0.5000-0.1519 0.5049 ( 5444 PWs) bands (ev): -21.6786 -21.6786 -20.7426 -20.7426 -20.7319 -20.7319 -15.5086 -15.5086 -15.5082 -15.5082 -12.5346 -12.5346 -12.5285 -12.5285 -12.5279 -12.5279 -6.4735 -6.4735 -5.9160 -5.9160 -5.6850 -5.6850 -5.4753 -5.4753 -5.2235 -5.2235 -4.7482 -4.7482 -4.6692 -4.6692 -4.5212 -4.5212 -4.5106 -4.5106 -1.8243 -1.8243 5.2556 5.2556 6.4015 6.4015 6.9376 6.9376 8.4490 8.4490 8.8027 8.8027 10.2413 10.2413 10.5555 10.5555 k = 0.5000-0.1367 0.5157 ( 5444 PWs) bands (ev): -21.6786 -21.6786 -20.7422 -20.7422 -20.7324 -20.7324 -15.5086 -15.5086 -15.5082 -15.5082 -12.5346 -12.5346 -12.5285 -12.5285 -12.5279 -12.5279 -6.4735 -6.4735 -5.9133 -5.9133 -5.6937 -5.6937 -5.4654 -5.4654 -5.2265 -5.2265 -4.7448 -4.7448 -4.6718 -4.6718 -4.5222 -4.5222 -4.5116 -4.5116 -1.8240 -1.8240 5.2636 5.2636 6.3883 6.3883 6.9030 6.9030 8.4650 8.4650 8.8798 8.8798 10.2127 10.2127 10.5428 10.5428 k = 0.5000-0.1215 0.5264 ( 5452 PWs) bands (ev): -21.6786 -21.6786 -20.7417 -20.7417 -20.7328 -20.7328 -15.5086 -15.5086 -15.5082 -15.5082 -12.5346 -12.5346 -12.5284 -12.5284 -12.5279 -12.5279 -6.4735 -6.4735 -5.9106 -5.9106 -5.7019 -5.7019 -5.4560 -5.4560 -5.2296 -5.2296 -4.7411 -4.7411 -4.6747 -4.6747 -4.5232 -4.5232 -4.5126 -4.5126 -1.8237 -1.8237 5.2717 5.2717 6.3758 6.3758 6.8698 6.8698 8.4805 8.4805 8.9605 8.9605 10.1789 10.1789 10.5288 10.5288 k = 0.5000-0.1064 0.5372 ( 5454 PWs) bands (ev): -21.6786 -21.6786 -20.7412 -20.7412 -20.7333 -20.7333 -15.5086 -15.5086 -15.5082 -15.5082 -12.5346 -12.5346 -12.5284 -12.5284 -12.5280 -12.5280 -6.4735 -6.4735 -5.9078 -5.9078 -5.7095 -5.7095 -5.4472 -5.4472 -5.2328 -5.2328 -4.7372 -4.7372 -4.6778 -4.6778 -4.5241 -4.5241 -4.5137 -4.5137 -1.8234 -1.8234 5.2795 5.2795 6.3643 6.3643 6.8386 6.8386 8.4952 8.4952 9.0439 9.0439 10.1391 10.1391 10.5144 10.5144 k = 0.5000-0.0912 0.5479 ( 5464 PWs) bands (ev): -21.6786 -21.6786 -20.7407 -20.7407 -20.7338 -20.7338 -15.5086 -15.5086 -15.5082 -15.5082 -12.5346 -12.5346 -12.5284 -12.5284 -12.5280 -12.5280 -6.4735 -6.4735 -5.9051 -5.9051 -5.7165 -5.7165 -5.4391 -5.4391 -5.2358 -5.2358 -4.7331 -4.7331 -4.6813 -4.6813 -4.5249 -4.5249 -4.5146 -4.5146 -1.8231 -1.8231 5.2868 5.2868 6.3540 6.3540 6.8101 6.8101 8.5086 8.5086 9.1295 9.1295 10.0926 10.0926 10.5004 10.5004 k = 0.5000-0.0760 0.5587 ( 5454 PWs) bands (ev): -21.6786 -21.6786 -20.7402 -20.7402 -20.7344 -20.7344 -15.5085 -15.5085 -15.5083 -15.5083 -12.5346 -12.5346 -12.5284 -12.5284 -12.5280 -12.5280 -6.4735 -6.4735 -5.9025 -5.9025 -5.7227 -5.7227 -5.4319 -5.4319 -5.2388 -5.2388 -4.7289 -4.7289 -4.6849 -4.6849 -4.5256 -4.5256 -4.5155 -4.5155 -1.8228 -1.8228 5.2935 5.2935 6.3451 6.3451 6.7848 6.7848 8.5206 8.5206 9.2166 9.2166 10.0392 10.0392 10.4875 10.4875 k = 0.5000-0.0608 0.5694 ( 5448 PWs) bands (ev): -21.6786 -21.6786 -20.7396 -20.7396 -20.7349 -20.7349 -15.5085 -15.5085 -15.5083 -15.5083 -12.5346 -12.5346 -12.5284 -12.5284 -12.5280 -12.5280 -6.4735 -6.4735 -5.9002 -5.9002 -5.7279 -5.7279 -5.4258 -5.4258 -5.2414 -5.2414 -4.7245 -4.7245 -4.6888 -4.6888 -4.5262 -4.5262 -4.5162 -4.5162 -1.8226 -1.8226 5.2993 5.2993 6.3378 6.3378 6.7633 6.7633 8.5307 8.5307 9.3042 9.3042 9.9792 9.9792 10.4762 10.4762 k = 0.5000-0.0456 0.5801 ( 5458 PWs) bands (ev): -21.6786 -21.6786 -20.7391 -20.7391 -20.7355 -20.7355 -15.5085 -15.5085 -15.5083 -15.5083 -12.5346 -12.5346 -12.5284 -12.5284 -12.5280 -12.5280 -6.4735 -6.4735 -5.8983 -5.8983 -5.7322 -5.7322 -5.4207 -5.4207 -5.2437 -5.2437 -4.7200 -4.7200 -4.6929 -4.6929 -4.5266 -4.5266 -4.5169 -4.5169 -1.8224 -1.8224 5.3040 5.3040 6.3321 6.3321 6.7461 6.7461 8.5389 8.5389 9.3912 9.3912 9.9135 9.9135 10.4669 10.4669 k = 0.5000-0.0304 0.5909 ( 5454 PWs) bands (ev): -21.6786 -21.6786 -20.7385 -20.7385 -20.7361 -20.7361 -15.5085 -15.5085 -15.5083 -15.5083 -12.5346 -12.5346 -12.5284 -12.5284 -12.5281 -12.5281 -6.4735 -6.4735 -5.8968 -5.8968 -5.7353 -5.7353 -5.4170 -5.4170 -5.2454 -5.2454 -4.7154 -4.7154 -4.6971 -4.6971 -4.5270 -4.5270 -4.5173 -4.5173 -1.8223 -1.8223 5.3075 5.3075 6.3280 6.3280 6.7334 6.7334 8.5448 8.5448 9.4755 9.4755 9.8442 9.8442 10.4601 10.4601 k = 0.5000-0.0152 0.6016 ( 5440 PWs) bands (ev): -21.6786 -21.6786 -20.7379 -20.7379 -20.7367 -20.7367 -15.5085 -15.5085 -15.5083 -15.5083 -12.5346 -12.5346 -12.5283 -12.5283 -12.5281 -12.5281 -6.4735 -6.4735 -5.8958 -5.8958 -5.7373 -5.7373 -5.4148 -5.4148 -5.2464 -5.2464 -4.7109 -4.7109 -4.7014 -4.7014 -4.5272 -4.5272 -4.5176 -4.5176 -1.8222 -1.8222 5.3097 5.3097 6.3256 6.3256 6.7257 6.7257 8.5484 8.5484 9.5512 9.5512 9.7774 9.7774 10.4559 10.4559 k = 0.5000 0.0000 0.6124 ( 5440 PWs) bands (ev): -21.6786 -21.6786 -20.7373 -20.7373 -20.7373 -20.7373 -15.5085 -15.5085 -15.5083 -15.5083 -12.5346 -12.5346 -12.5283 -12.5283 -12.5281 -12.5281 -6.4736 -6.4736 -5.8955 -5.8955 -5.7379 -5.7379 -5.4140 -5.4140 -5.2468 -5.2468 -4.7075 -4.7075 -4.7048 -4.7048 -4.5272 -4.5272 -4.5177 -4.5177 -1.8222 -1.8222 5.3104 5.3104 6.3247 6.3247 6.7231 6.7231 8.5496 8.5496 9.5908 9.5908 9.7408 9.7408 10.4544 10.4544 k = 0.5000 0.0000 0.6124 ( 5440 PWs) bands (ev): -21.6786 -21.6786 -20.7373 -20.7373 -20.7373 -20.7373 -15.5085 -15.5085 -15.5083 -15.5083 -12.5346 -12.5346 -12.5283 -12.5283 -12.5281 -12.5281 -6.4736 -6.4736 -5.8955 -5.8955 -5.7379 -5.7379 -5.4140 -5.4140 -5.2468 -5.2468 -4.7075 -4.7075 -4.7048 -4.7048 -4.5272 -4.5272 -4.5177 -4.5177 -1.8222 -1.8222 5.3104 5.3104 6.3247 6.3247 6.7231 6.7231 8.5496 8.5496 9.5908 9.5908 9.7408 9.7408 10.4544 10.4544 k = 0.4911 0.0155 0.6124 ( 5440 PWs) bands (ev): -21.6786 -21.6786 -20.7377 -20.7377 -20.7369 -20.7369 -15.5085 -15.5085 -15.5083 -15.5083 -12.5346 -12.5346 -12.5283 -12.5283 -12.5281 -12.5281 -6.4735 -6.4735 -5.8955 -5.8955 -5.7376 -5.7376 -5.4143 -5.4143 -5.2467 -5.2467 -4.7097 -4.7097 -4.7026 -4.7026 -4.5274 -4.5274 -4.5176 -4.5176 -1.8223 -1.8223 5.3099 5.3099 6.3247 6.3247 6.7241 6.7241 8.5505 8.5505 9.5710 9.5710 9.7602 9.7602 10.4547 10.4547 k = 0.4821 0.0309 0.6124 ( 5448 PWs) bands (ev): -21.6787 -21.6787 -20.7380 -20.7380 -20.7365 -20.7365 -15.5085 -15.5085 -15.5083 -15.5083 -12.5346 -12.5346 -12.5283 -12.5283 -12.5281 -12.5281 -6.4735 -6.4735 -5.8957 -5.8957 -5.7368 -5.7368 -5.4153 -5.4153 -5.2463 -5.2463 -4.7127 -4.7127 -4.6996 -4.6996 -4.5278 -4.5278 -4.5173 -4.5173 -1.8225 -1.8225 5.3086 5.3086 6.3245 6.3245 6.7271 6.7271 8.5528 8.5528 9.5281 9.5281 9.8026 9.8026 10.4565 10.4565 k = 0.4732 0.0464 0.6124 ( 5452 PWs) bands (ev): -21.6787 -21.6787 -20.7384 -20.7384 -20.7361 -20.7361 -15.5085 -15.5085 -15.5083 -15.5083 -12.5346 -12.5346 -12.5284 -12.5284 -12.5281 -12.5281 -6.4735 -6.4735 -5.8959 -5.8959 -5.7355 -5.7355 -5.4170 -5.4170 -5.2456 -5.2456 -4.7157 -4.7157 -4.6965 -4.6965 -4.5282 -4.5282 -4.5169 -4.5169 -1.8228 -1.8228 5.3066 5.3066 6.3242 6.3242 6.7318 6.7318 8.5561 8.5561 9.4780 9.4780 9.8521 9.8521 10.4608 10.4608 k = 0.4643 0.0619 0.6124 ( 5447 PWs) bands (ev): -21.6787 -21.6787 -20.7387 -20.7387 -20.7358 -20.7358 -15.5085 -15.5085 -15.5083 -15.5083 -12.5346 -12.5346 -12.5284 -12.5284 -12.5281 -12.5281 -6.4734 -6.4734 -5.8961 -5.8961 -5.7338 -5.7338 -5.4191 -5.4191 -5.2448 -5.2448 -4.7186 -4.7186 -4.6935 -4.6935 -4.5287 -4.5287 -4.5165 -4.5165 -1.8231 -1.8231 5.3040 5.3040 6.3238 6.3238 6.7380 6.7380 8.5603 8.5603 9.4267 9.4267 9.9033 9.9033 10.4684 10.4684 k = 0.4554 0.0773 0.6124 ( 5449 PWs) bands (ev): -21.6787 -21.6787 -20.7390 -20.7390 -20.7355 -20.7355 -15.5085 -15.5085 -15.5083 -15.5083 -12.5346 -12.5346 -12.5284 -12.5284 -12.5281 -12.5281 -6.4734 -6.4734 -5.8964 -5.8964 -5.7318 -5.7318 -5.4217 -5.4217 -5.2437 -5.2437 -4.7214 -4.7214 -4.6906 -4.6906 -4.5291 -4.5291 -4.5162 -4.5162 -1.8235 -1.8235 5.3011 5.3011 6.3233 6.3233 6.7453 6.7453 8.5648 8.5648 9.3765 9.3765 9.9542 9.9542 10.4801 10.4801 k = 0.4464 0.0928 0.6124 ( 5445 PWs) bands (ev): -21.6787 -21.6787 -20.7393 -20.7393 -20.7352 -20.7352 -15.5085 -15.5085 -15.5083 -15.5083 -12.5346 -12.5346 -12.5284 -12.5284 -12.5281 -12.5281 -6.4733 -6.4733 -5.8968 -5.8968 -5.7296 -5.7296 -5.4245 -5.4245 -5.2425 -5.2425 -4.7240 -4.7240 -4.6880 -4.6880 -4.5295 -4.5295 -4.5159 -4.5159 -1.8240 -1.8240 5.2980 5.2980 6.3226 6.3226 6.7533 6.7533 8.5694 8.5694 9.3288 9.3288 10.0033 10.0033 10.4962 10.4962 k = 0.4375 0.1083 0.6124 ( 5445 PWs) bands (ev): -21.6787 -21.6787 -20.7395 -20.7395 -20.7349 -20.7349 -15.5086 -15.5086 -15.5083 -15.5083 -12.5346 -12.5346 -12.5284 -12.5284 -12.5280 -12.5280 -6.4732 -6.4732 -5.8971 -5.8971 -5.7273 -5.7273 -5.4275 -5.4275 -5.2413 -5.2413 -4.7264 -4.7264 -4.6855 -4.6855 -4.5298 -4.5298 -4.5157 -4.5157 -1.8244 -1.8244 5.2949 5.2949 6.3219 6.3219 6.7617 6.7617 8.5739 8.5739 9.2846 9.2846 10.0499 10.0499 10.5169 10.5169 k = 0.4286 0.1237 0.6124 ( 5437 PWs) bands (ev): -21.6788 -21.6788 -20.7397 -20.7397 -20.7347 -20.7347 -15.5086 -15.5086 -15.5083 -15.5083 -12.5346 -12.5346 -12.5284 -12.5284 -12.5280 -12.5280 -6.4732 -6.4732 -5.8975 -5.8975 -5.7250 -5.7250 -5.4305 -5.4305 -5.2401 -5.2401 -4.7285 -4.7285 -4.6834 -4.6834 -4.5300 -4.5300 -4.5156 -4.5156 -1.8249 -1.8249 5.2919 5.2919 6.3212 6.3212 6.7701 6.7701 8.5781 8.5781 9.2447 9.2447 10.0930 10.0930 10.5422 10.5422 k = 0.4196 0.1392 0.6124 ( 5443 PWs) bands (ev): -21.6788 -21.6788 -20.7399 -20.7399 -20.7345 -20.7345 -15.5086 -15.5086 -15.5083 -15.5083 -12.5346 -12.5346 -12.5284 -12.5284 -12.5280 -12.5280 -6.4731 -6.4731 -5.8979 -5.8979 -5.7228 -5.7228 -5.4333 -5.4333 -5.2389 -5.2389 -4.7304 -4.7304 -4.6815 -4.6815 -4.5302 -4.5302 -4.5155 -4.5155 -1.8253 -1.8253 5.2892 5.2892 6.3204 6.3204 6.7780 6.7780 8.5816 8.5816 9.2098 9.2098 10.1315 10.1315 10.5719 10.5719 k = 0.4107 0.1546 0.6124 ( 5441 PWs) bands (ev): -21.6788 -21.6788 -20.7400 -20.7400 -20.7343 -20.7343 -15.5086 -15.5086 -15.5083 -15.5083 -12.5347 -12.5347 -12.5284 -12.5284 -12.5280 -12.5280 -6.4731 -6.4731 -5.8982 -5.8982 -5.7208 -5.7208 -5.4358 -5.4358 -5.2379 -5.2379 -4.7320 -4.7320 -4.6799 -4.6799 -4.5303 -4.5303 -4.5154 -4.5154 -1.8256 -1.8256 5.2868 5.2868 6.3198 6.3198 6.7851 6.7851 8.5846 8.5846 9.1805 9.1805 10.1647 10.1647 10.6053 10.6053 k = 0.4018 0.1701 0.6124 ( 5449 PWs) bands (ev): -21.6788 -21.6788 -20.7401 -20.7401 -20.7342 -20.7342 -15.5086 -15.5086 -15.5082 -15.5082 -12.5347 -12.5347 -12.5284 -12.5284 -12.5280 -12.5280 -6.4730 -6.4730 -5.8984 -5.8984 -5.7192 -5.7192 -5.4379 -5.4379 -5.2370 -5.2370 -4.7332 -4.7332 -4.6786 -4.6786 -4.5303 -4.5303 -4.5154 -4.5154 -1.8259 -1.8259 5.2848 5.2848 6.3192 6.3192 6.7911 6.7911 8.5869 8.5869 9.1572 9.1572 10.1915 10.1915 10.6417 10.6417 k = 0.3929 0.1856 0.6124 ( 5447 PWs) bands (ev): -21.6788 -21.6788 -20.7402 -20.7402 -20.7341 -20.7341 -15.5086 -15.5086 -15.5082 -15.5082 -12.5347 -12.5347 -12.5284 -12.5284 -12.5280 -12.5280 -6.4730 -6.4730 -5.8986 -5.8986 -5.7180 -5.7180 -5.4395 -5.4395 -5.2364 -5.2364 -4.7341 -4.7341 -4.6777 -4.6777 -4.5304 -4.5304 -4.5154 -4.5154 -1.8261 -1.8261 5.2834 5.2834 6.3188 6.3188 6.7955 6.7955 8.5885 8.5885 9.1404 9.1404 10.2112 10.2112 10.6791 10.6791 k = 0.3839 0.2010 0.6124 ( 5448 PWs) bands (ev): -21.6788 -21.6788 -20.7403 -20.7403 -20.7341 -20.7341 -15.5086 -15.5086 -15.5082 -15.5082 -12.5347 -12.5347 -12.5284 -12.5284 -12.5280 -12.5280 -6.4730 -6.4730 -5.8987 -5.8987 -5.7172 -5.7172 -5.4405 -5.4405 -5.2360 -5.2360 -4.7347 -4.7347 -4.6772 -4.6772 -4.5304 -4.5304 -4.5154 -4.5154 -1.8262 -1.8262 5.2825 5.2825 6.3186 6.3186 6.7983 6.7983 8.5895 8.5895 9.1302 9.1302 10.2233 10.2233 10.7124 10.7124 k = 0.3750 0.2165 0.6124 ( 5452 PWs) bands (ev): -21.6788 -21.6788 -20.7403 -20.7403 -20.7340 -20.7340 -15.5086 -15.5086 -15.5082 -15.5082 -12.5347 -12.5347 -12.5284 -12.5284 -12.5280 -12.5280 -6.4729 -6.4729 -5.8988 -5.8988 -5.7169 -5.7169 -5.4408 -5.4408 -5.2358 -5.2358 -4.7348 -4.7348 -4.6770 -4.6770 -4.5304 -4.5304 -4.5154 -4.5154 -1.8263 -1.8263 5.2822 5.2822 6.3185 6.3185 6.7993 6.7993 8.5898 8.5898 9.1268 9.1268 10.2274 10.2274 10.7281 10.7281 k = 0.3750 0.2165 0.6124 ( 5452 PWs) bands (ev): -21.6788 -21.6788 -20.7403 -20.7403 -20.7340 -20.7340 -15.5086 -15.5086 -15.5082 -15.5082 -12.5347 -12.5347 -12.5284 -12.5284 -12.5280 -12.5280 -6.4729 -6.4729 -5.8988 -5.8988 -5.7169 -5.7169 -5.4408 -5.4408 -5.2358 -5.2358 -4.7348 -4.7348 -4.6770 -4.6770 -4.5304 -4.5304 -4.5154 -4.5154 -1.8263 -1.8263 5.2822 5.2822 6.3185 6.3185 6.7993 6.7993 8.5898 8.5898 9.1268 9.1268 10.2274 10.2274 10.7281 10.7281 k = 0.3656 0.2111 0.5971 ( 5452 PWs) bands (ev): -21.6789 -21.6789 -20.7397 -20.7397 -20.7346 -20.7346 -15.5086 -15.5086 -15.5083 -15.5083 -12.5347 -12.5347 -12.5284 -12.5284 -12.5281 -12.5281 -6.4728 -6.4728 -5.8944 -5.8944 -5.7228 -5.7228 -5.4345 -5.4345 -5.2389 -5.2389 -4.7315 -4.7315 -4.6788 -4.6788 -4.5338 -4.5338 -4.5153 -4.5153 -1.8271 -1.8271 5.2859 5.2859 6.3046 6.3046 6.7718 6.7718 8.6247 8.6247 9.2026 9.2026 10.2210 10.2210 10.7300 10.7300 k = 0.3563 0.2057 0.5818 ( 5448 PWs) bands (ev): -21.6790 -21.6790 -20.7390 -20.7390 -20.7352 -20.7352 -15.5086 -15.5086 -15.5083 -15.5083 -12.5347 -12.5347 -12.5284 -12.5284 -12.5281 -12.5281 -6.4727 -6.4727 -5.8897 -5.8897 -5.7280 -5.7280 -5.4291 -5.4291 -5.2419 -5.2419 -4.7282 -4.7282 -4.6804 -4.6804 -4.5377 -4.5377 -4.5149 -4.5149 -1.8282 -1.8282 5.2880 5.2880 6.2924 6.2924 6.7469 6.7469 8.6614 8.6614 9.2773 9.2773 10.2161 10.2161 10.7104 10.7104 k = 0.3469 0.2003 0.5664 ( 5450 PWs) bands (ev): -21.6791 -21.6791 -20.7383 -20.7383 -20.7358 -20.7358 -15.5086 -15.5086 -15.5083 -15.5083 -12.5347 -12.5347 -12.5284 -12.5284 -12.5281 -12.5281 -6.4725 -6.4725 -5.8849 -5.8849 -5.7323 -5.7323 -5.4245 -5.4245 -5.2450 -5.2450 -4.7250 -4.7250 -4.6817 -4.6817 -4.5420 -4.5420 -4.5142 -4.5142 -1.8296 -1.8296 5.2884 5.2884 6.2818 6.2818 6.7249 6.7249 8.6996 8.6996 9.3501 9.3501 10.2126 10.2126 10.6511 10.6511 k = 0.3375 0.1949 0.5511 ( 5446 PWs) bands (ev): -21.6792 -21.6792 -20.7376 -20.7376 -20.7363 -20.7363 -15.5086 -15.5086 -15.5083 -15.5083 -12.5347 -12.5347 -12.5284 -12.5284 -12.5282 -12.5282 -6.4723 -6.4723 -5.8800 -5.8800 -5.7358 -5.7358 -5.4208 -5.4208 -5.2481 -5.2481 -4.7220 -4.7220 -4.6825 -4.6825 -4.5466 -4.5466 -4.5133 -4.5133 -1.8313 -1.8313 5.2870 5.2870 6.2730 6.2730 6.7060 6.7060 8.7391 8.7391 9.4201 9.4201 10.2106 10.2106 10.5693 10.5693 k = 0.3281 0.1894 0.5358 ( 5446 PWs) bands (ev): -21.6793 -21.6793 -20.7370 -20.7370 -20.7369 -20.7369 -15.5086 -15.5086 -15.5083 -15.5083 -12.5348 -12.5348 -12.5284 -12.5284 -12.5282 -12.5282 -6.4721 -6.4721 -5.8751 -5.8751 -5.7384 -5.7384 -5.4179 -5.4179 -5.2513 -5.2513 -4.7193 -4.7193 -4.6829 -4.6829 -4.5516 -4.5516 -4.5122 -4.5122 -1.8334 -1.8334 5.2837 5.2837 6.2656 6.2656 6.6907 6.6907 8.7794 8.7794 9.4866 9.4866 10.2101 10.2101 10.4818 10.4818 k = 0.3187 0.1840 0.5205 ( 5434 PWs) bands (ev): -21.6794 -21.6794 -20.7376 -20.7376 -20.7361 -20.7361 -15.5086 -15.5086 -15.5083 -15.5083 -12.5348 -12.5348 -12.5283 -12.5283 -12.5282 -12.5282 -6.4719 -6.4719 -5.8701 -5.8701 -5.7400 -5.7400 -5.4158 -5.4158 -5.2547 -5.2547 -4.7170 -4.7170 -4.6825 -4.6825 -4.5570 -4.5570 -4.5109 -4.5109 -1.8359 -1.8359 5.2789 5.2789 6.2595 6.2595 6.6792 6.6792 8.8201 8.8201 9.5486 9.5486 10.2111 10.2111 10.3945 10.3945 k = 0.3094 0.1786 0.5052 ( 5428 PWs) bands (ev): -21.6796 -21.6796 -20.7382 -20.7382 -20.7353 -20.7353 -15.5086 -15.5086 -15.5083 -15.5083 -12.5348 -12.5348 -12.5283 -12.5283 -12.5283 -12.5283 -6.4717 -6.4717 -5.8652 -5.8652 -5.7407 -5.7407 -5.4144 -5.4144 -5.2582 -5.2582 -4.7150 -4.7150 -4.6815 -4.6815 -4.5627 -4.5627 -4.5094 -4.5094 -1.8388 -1.8388 5.2725 5.2725 6.2542 6.2542 6.6716 6.6716 8.8604 8.8604 9.6048 9.6048 10.2134 10.2134 10.3104 10.3104 k = 0.3000 0.1732 0.4899 ( 5436 PWs) bands (ev): -21.6797 -21.6797 -20.7388 -20.7388 -20.7345 -20.7345 -15.5086 -15.5086 -15.5083 -15.5083 -12.5349 -12.5349 -12.5283 -12.5283 -12.5283 -12.5283 -6.4715 -6.4715 -5.8604 -5.8604 -5.7402 -5.7402 -5.4136 -5.4136 -5.2619 -5.2619 -4.7135 -4.7135 -4.6797 -4.6797 -4.5687 -4.5687 -4.5078 -4.5078 -1.8422 -1.8422 5.2649 5.2649 6.2495 6.2495 6.6681 6.6681 8.8997 8.8997 9.6540 9.6540 10.2164 10.2164 10.2320 10.2320 k = 0.2906 0.1678 0.4746 ( 5432 PWs) bands (ev): -21.6799 -21.6799 -20.7394 -20.7394 -20.7337 -20.7337 -15.5087 -15.5087 -15.5083 -15.5083 -12.5349 -12.5349 -12.5283 -12.5283 -12.5283 -12.5283 -6.4713 -6.4713 -5.8557 -5.8557 -5.7388 -5.7388 -5.4134 -5.4134 -5.2660 -5.2660 -4.7123 -4.7123 -4.6772 -4.6772 -4.5750 -4.5750 -4.5060 -4.5060 -1.8461 -1.8461 5.2564 5.2564 6.2450 6.2450 6.6685 6.6685 8.9370 8.9370 9.6948 9.6948 10.1574 10.1574 10.2229 10.2229 k = 0.2812 0.1624 0.4593 ( 5432 PWs) bands (ev): -21.6801 -21.6801 -20.7400 -20.7400 -20.7329 -20.7329 -15.5087 -15.5087 -15.5083 -15.5083 -12.5349 -12.5349 -12.5284 -12.5284 -12.5283 -12.5283 -6.4710 -6.4710 -5.8512 -5.8512 -5.7362 -5.7362 -5.4136 -5.4136 -5.2704 -5.2704 -4.7115 -4.7115 -4.6741 -4.6741 -4.5815 -4.5815 -4.5042 -4.5042 -1.8505 -1.8505 5.2473 5.2473 6.2407 6.2407 6.6726 6.6726 8.9713 8.9713 9.7255 9.7255 10.0915 10.0915 10.2294 10.2294 k = 0.2719 0.1570 0.4440 ( 5440 PWs) bands (ev): -21.6803 -21.6803 -20.7406 -20.7406 -20.7321 -20.7321 -15.5087 -15.5087 -15.5083 -15.5083 -12.5350 -12.5350 -12.5284 -12.5284 -12.5283 -12.5283 -6.4708 -6.4708 -5.8469 -5.8469 -5.7327 -5.7327 -5.4141 -5.4141 -5.2753 -5.2753 -4.7109 -4.7109 -4.6703 -4.6703 -4.5883 -4.5883 -4.5023 -4.5023 -1.8554 -1.8554 5.2381 5.2381 6.2364 6.2364 6.6800 6.6800 9.0014 9.0014 9.7450 9.7450 10.0335 10.0335 10.2371 10.2371 k = 0.2625 0.1516 0.4287 ( 5434 PWs) bands (ev): -21.6806 -21.6806 -20.7412 -20.7412 -20.7312 -20.7312 -15.5087 -15.5087 -15.5083 -15.5083 -12.5350 -12.5350 -12.5284 -12.5284 -12.5283 -12.5283 -6.4705 -6.4705 -5.8426 -5.8426 -5.7282 -5.7282 -5.4149 -5.4149 -5.2806 -5.2806 -4.7105 -4.7105 -4.6660 -4.6660 -4.5953 -4.5953 -4.5003 -4.5003 -1.8609 -1.8609 5.2292 5.2292 6.2323 6.2323 6.6900 6.6900 9.0261 9.0261 9.7524 9.7524 9.9842 9.9842 10.2462 10.2462 k = 0.2531 0.1461 0.4134 ( 5428 PWs) bands (ev): -21.6808 -21.6808 -20.7417 -20.7417 -20.7304 -20.7304 -15.5087 -15.5087 -15.5083 -15.5083 -12.5351 -12.5351 -12.5285 -12.5285 -12.5283 -12.5283 -6.4703 -6.4703 -5.8385 -5.8385 -5.7229 -5.7229 -5.4158 -5.4158 -5.2865 -5.2865 -4.7104 -4.7104 -4.6612 -4.6612 -4.6025 -4.6025 -4.4982 -4.4982 -1.8670 -1.8670 5.2208 5.2208 6.2285 6.2285 6.7020 6.7020 9.0439 9.0439 9.7486 9.7486 9.9430 9.9430 10.2563 10.2563 k = 0.2437 0.1407 0.3980 ( 5436 PWs) bands (ev): -21.6811 -21.6811 -20.7423 -20.7423 -20.7295 -20.7295 -15.5087 -15.5087 -15.5084 -15.5084 -12.5351 -12.5351 -12.5285 -12.5285 -12.5284 -12.5284 -6.4701 -6.4701 -5.8343 -5.8343 -5.7169 -5.7169 -5.4167 -5.4167 -5.2929 -5.2929 -4.7105 -4.7105 -4.6558 -4.6558 -4.6098 -4.6098 -4.4961 -4.4961 -1.8737 -1.8737 5.2134 5.2134 6.2251 6.2251 6.7154 6.7154 9.0538 9.0538 9.7358 9.7358 9.9080 9.9080 10.2669 10.2669 k = 0.2344 0.1353 0.3827 ( 5434 PWs) bands (ev): -21.6814 -21.6814 -20.7428 -20.7428 -20.7287 -20.7287 -15.5088 -15.5088 -15.5084 -15.5084 -12.5352 -12.5352 -12.5285 -12.5285 -12.5284 -12.5284 -6.4698 -6.4698 -5.8301 -5.8301 -5.7104 -5.7104 -5.4175 -5.4175 -5.2998 -5.2998 -4.7108 -4.7108 -4.6501 -4.6501 -4.6171 -4.6171 -4.4940 -4.4940 -1.8810 -1.8810 5.2072 5.2072 6.2224 6.2224 6.7296 6.7296 9.0548 9.0548 9.7174 9.7174 9.8764 9.8764 10.1971 10.1971 k = 0.2250 0.1299 0.3674 ( 5444 PWs) bands (ev): -21.6817 -21.6817 -20.7433 -20.7433 -20.7278 -20.7278 -15.5088 -15.5088 -15.5084 -15.5084 -12.5353 -12.5353 -12.5285 -12.5285 -12.5284 -12.5284 -6.4696 -6.4696 -5.8257 -5.8257 -5.7034 -5.7034 -5.4183 -5.4183 -5.3072 -5.3072 -4.7114 -4.7114 -4.6442 -4.6442 -4.6242 -4.6242 -4.4919 -4.4919 -1.8890 -1.8890 5.2025 5.2025 6.2207 6.2207 6.7438 6.7438 9.0463 9.0463 9.6954 9.6954 9.8468 9.8468 10.1219 10.1219 k = 0.2156 0.1245 0.3521 ( 5440 PWs) bands (ev): -21.6820 -21.6820 -20.7437 -20.7437 -20.7270 -20.7270 -15.5088 -15.5088 -15.5084 -15.5084 -12.5353 -12.5353 -12.5286 -12.5286 -12.5284 -12.5284 -6.4693 -6.4693 -5.8212 -5.8212 -5.6961 -5.6961 -5.4188 -5.4188 -5.3152 -5.3152 -4.7122 -4.7122 -4.6399 -4.6399 -4.6292 -4.6292 -4.4898 -4.4898 -1.8975 -1.8975 5.1996 5.1996 6.2201 6.2201 6.7576 6.7576 9.0281 9.0281 9.6691 9.6691 9.8204 9.8204 10.0450 10.0450 k = 0.2062 0.1191 0.3368 ( 5430 PWs) bands (ev): -21.6823 -21.6823 -20.7442 -20.7442 -20.7262 -20.7262 -15.5088 -15.5088 -15.5084 -15.5084 -12.5354 -12.5354 -12.5286 -12.5286 -12.5284 -12.5284 -6.4691 -6.4691 -5.8164 -5.8164 -5.6887 -5.6887 -5.4191 -5.4191 -5.3236 -5.3236 -4.7133 -4.7133 -4.6432 -4.6432 -4.6263 -4.6263 -4.4877 -4.4877 -1.9066 -1.9066 5.1986 5.1986 6.2209 6.2209 6.7705 6.7705 9.0003 9.0003 9.6357 9.6357 9.8006 9.8006 9.9670 9.9670 k = 0.1969 0.1137 0.3215 ( 5428 PWs) bands (ev): -21.6827 -21.6827 -20.7446 -20.7446 -20.7254 -20.7254 -15.5088 -15.5088 -15.5085 -15.5085 -12.5354 -12.5354 -12.5286 -12.5286 -12.5284 -12.5284 -6.4688 -6.4688 -5.8112 -5.8112 -5.6813 -5.6813 -5.4192 -5.4192 -5.3325 -5.3325 -4.7147 -4.7147 -4.6502 -4.6502 -4.6191 -4.6191 -4.4856 -4.4856 -1.9163 -1.9163 5.1996 5.1996 6.2232 6.2232 6.7823 6.7823 8.9633 8.9633 9.5924 9.5924 9.7910 9.7910 9.8883 9.8883 k = 0.1875 0.1083 0.3062 ( 5432 PWs) bands (ev): -21.6830 -21.6830 -20.7450 -20.7450 -20.7246 -20.7246 -15.5088 -15.5088 -15.5085 -15.5085 -12.5355 -12.5355 -12.5287 -12.5287 -12.5285 -12.5285 -6.4686 -6.4686 -5.8057 -5.8057 -5.6740 -5.6740 -5.4189 -5.4189 -5.3418 -5.3418 -4.7164 -4.7164 -4.6578 -4.6578 -4.6109 -4.6109 -4.4836 -4.4836 -1.9265 -1.9265 5.2028 5.2028 6.2273 6.2273 6.7927 6.7927 8.9177 8.9177 9.5393 9.5393 9.7881 9.7881 9.8138 9.8138 k = 0.1781 0.1028 0.2909 ( 5440 PWs) bands (ev): -21.6833 -21.6833 -20.7454 -20.7454 -20.7238 -20.7238 -15.5088 -15.5088 -15.5085 -15.5085 -12.5356 -12.5356 -12.5287 -12.5287 -12.5285 -12.5285 -6.4684 -6.4684 -5.7998 -5.7998 -5.6669 -5.6669 -5.4185 -5.4185 -5.3513 -5.3513 -4.7184 -4.7184 -4.6655 -4.6655 -4.6020 -4.6020 -4.4816 -4.4816 -1.9373 -1.9373 5.2083 5.2083 6.2333 6.2333 6.8016 6.8016 8.8638 8.8638 9.4789 9.4789 9.7251 9.7251 9.8098 9.8098 k = 0.1688 0.0974 0.2756 ( 5432 PWs) bands (ev): -21.6837 -21.6837 -20.7457 -20.7457 -20.7230 -20.7230 -15.5088 -15.5088 -15.5085 -15.5085 -12.5356 -12.5356 -12.5287 -12.5287 -12.5285 -12.5285 -6.4681 -6.4681 -5.7935 -5.7935 -5.6601 -5.6601 -5.4179 -5.4179 -5.3609 -5.3609 -4.7206 -4.7206 -4.6732 -4.6732 -4.5928 -4.5928 -4.4797 -4.4797 -1.9484 -1.9484 5.2158 5.2158 6.2415 6.2415 6.8092 6.8092 8.8022 8.8022 9.4142 9.4142 9.6458 9.6458 9.8315 9.8315 k = 0.1594 0.0920 0.2603 ( 5436 PWs) bands (ev): -21.6840 -21.6840 -20.7461 -20.7461 -20.7223 -20.7223 -15.5089 -15.5089 -15.5086 -15.5086 -12.5357 -12.5357 -12.5287 -12.5287 -12.5286 -12.5286 -6.4679 -6.4679 -5.7868 -5.7868 -5.6537 -5.6537 -5.4177 -5.4177 -5.3702 -5.3702 -4.7231 -4.7231 -4.6809 -4.6809 -4.5831 -4.5831 -4.4778 -4.4778 -1.9600 -1.9600 5.2255 5.2255 6.2519 6.2519 6.8153 6.8153 8.7331 8.7331 9.3478 9.3478 9.5664 9.5664 9.8618 9.8618 k = 0.1500 0.0866 0.2449 ( 5432 PWs) bands (ev): -21.6844 -21.6844 -20.7464 -20.7464 -20.7216 -20.7216 -15.5089 -15.5089 -15.5086 -15.5086 -12.5358 -12.5358 -12.5287 -12.5287 -12.5286 -12.5286 -6.4677 -6.4677 -5.7796 -5.7796 -5.6478 -5.6478 -5.4183 -5.4183 -5.3784 -5.3784 -4.7258 -4.7258 -4.6884 -4.6884 -4.5732 -4.5732 -4.4760 -4.4760 -1.9718 -1.9718 5.2371 5.2371 6.2649 6.2649 6.8202 6.8202 8.6569 8.6569 9.2818 9.2818 9.4882 9.4882 9.8991 9.8991 k = 0.1406 0.0812 0.2296 ( 5440 PWs) bands (ev): -21.6847 -21.6847 -20.7466 -20.7466 -20.7209 -20.7209 -15.5089 -15.5089 -15.5086 -15.5086 -12.5358 -12.5358 -12.5288 -12.5288 -12.5286 -12.5286 -6.4675 -6.4675 -5.7719 -5.7719 -5.6423 -5.6423 -5.4212 -5.4212 -5.3845 -5.3845 -4.7286 -4.7286 -4.6958 -4.6958 -4.5632 -4.5632 -4.4742 -4.4742 -1.9839 -1.9839 5.2506 5.2506 6.2806 6.2806 6.8241 6.8241 8.5741 8.5741 9.2177 9.2177 9.4115 9.4115 9.9422 9.9422 k = 0.1313 0.0758 0.2143 ( 5456 PWs) bands (ev): -21.6851 -21.6851 -20.7469 -20.7469 -20.7203 -20.7203 -15.5089 -15.5089 -15.5087 -15.5087 -12.5359 -12.5359 -12.5288 -12.5288 -12.5286 -12.5286 -6.4673 -6.4673 -5.7638 -5.7638 -5.6373 -5.6373 -5.4271 -5.4271 -5.3874 -5.3874 -4.7315 -4.7315 -4.7030 -4.7030 -4.5530 -4.5530 -4.4726 -4.4726 -1.9960 -1.9960 5.2655 5.2655 6.2992 6.2992 6.8271 6.8271 8.4853 8.4853 9.1569 9.1569 9.3371 9.3371 9.9902 9.9902 k = 0.1219 0.0704 0.1990 ( 5461 PWs) bands (ev): -21.6854 -21.6854 -20.7471 -20.7471 -20.7197 -20.7197 -15.5089 -15.5089 -15.5087 -15.5087 -12.5360 -12.5360 -12.5288 -12.5288 -12.5287 -12.5287 -6.4671 -6.4671 -5.7552 -5.7552 -5.6329 -5.6329 -5.4359 -5.4359 -5.3874 -5.3874 -4.7346 -4.7346 -4.7099 -4.7099 -4.5428 -4.5428 -4.4710 -4.4710 -2.0082 -2.0082 5.2817 5.2817 6.3210 6.3210 6.8295 6.8295 8.3914 8.3914 9.1001 9.1001 9.2654 9.2654 10.0419 10.0419 k = 0.1125 0.0650 0.1837 ( 5461 PWs) bands (ev): -21.6857 -21.6857 -20.7473 -20.7473 -20.7191 -20.7191 -15.5089 -15.5089 -15.5087 -15.5087 -12.5360 -12.5360 -12.5288 -12.5288 -12.5287 -12.5287 -6.4669 -6.4669 -5.7461 -5.7461 -5.6290 -5.6290 -5.4466 -5.4466 -5.3856 -5.3856 -4.7376 -4.7376 -4.7166 -4.7166 -4.5328 -4.5328 -4.4695 -4.4695 -2.0202 -2.0202 5.2987 5.2987 6.3462 6.3462 6.8315 6.8315 8.2933 8.2933 9.0476 9.0476 9.1967 9.1967 10.0962 10.0962 k = 0.1031 0.0595 0.1684 ( 5455 PWs) bands (ev): -21.6860 -21.6860 -20.7475 -20.7475 -20.7186 -20.7186 -15.5089 -15.5089 -15.5087 -15.5087 -12.5361 -12.5361 -12.5288 -12.5288 -12.5287 -12.5287 -6.4667 -6.4667 -5.7366 -5.7366 -5.6255 -5.6255 -5.4584 -5.4584 -5.3827 -5.3827 -4.7406 -4.7406 -4.7229 -4.7229 -4.5230 -4.5230 -4.4681 -4.4681 -2.0320 -2.0320 5.3163 5.3163 6.3752 6.3752 6.8333 6.8333 8.1921 8.1921 8.9996 8.9996 9.1317 9.1317 10.1518 10.1518 k = 0.0938 0.0541 0.1531 ( 5459 PWs) bands (ev): -21.6863 -21.6863 -20.7477 -20.7477 -20.7181 -20.7181 -15.5089 -15.5089 -15.5088 -15.5088 -12.5362 -12.5362 -12.5288 -12.5288 -12.5287 -12.5287 -6.4665 -6.4665 -5.7266 -5.7266 -5.6225 -5.6225 -5.4709 -5.4709 -5.3793 -5.3793 -4.7436 -4.7436 -4.7289 -4.7289 -4.5135 -4.5135 -4.4668 -4.4668 -2.0433 -2.0433 5.3339 5.3339 6.4080 6.4080 6.8349 6.8349 8.0888 8.0888 8.9562 8.9562 9.0706 9.0706 10.2076 10.2076 k = 0.0844 0.0487 0.1378 ( 5451 PWs) bands (ev): -21.6866 -21.6866 -20.7478 -20.7478 -20.7177 -20.7177 -15.5089 -15.5089 -15.5088 -15.5088 -12.5362 -12.5362 -12.5288 -12.5288 -12.5288 -12.5288 -6.4664 -6.4664 -5.7162 -5.7162 -5.6199 -5.6199 -5.4839 -5.4839 -5.3757 -5.3757 -4.7464 -4.7464 -4.7344 -4.7344 -4.5044 -4.5044 -4.4656 -4.4656 -2.0541 -2.0541 5.3513 5.3513 6.4448 6.4448 6.8365 6.8365 7.9846 7.9846 8.9172 8.9172 9.0139 9.0139 10.2620 10.2620 k = 0.0750 0.0433 0.1225 ( 5451 PWs) bands (ev): -21.6868 -21.6868 -20.7480 -20.7480 -20.7173 -20.7173 -15.5089 -15.5089 -15.5088 -15.5088 -12.5363 -12.5363 -12.5288 -12.5288 -12.5288 -12.5288 -6.4662 -6.4662 -5.7054 -5.7054 -5.6178 -5.6178 -5.4972 -5.4972 -5.3720 -5.3720 -4.7490 -4.7490 -4.7396 -4.7396 -4.4959 -4.4959 -4.4645 -4.4645 -2.0643 -2.0643 5.3680 5.3680 6.4858 6.4858 6.8381 6.8381 7.8804 7.8804 8.8825 8.8825 8.9619 8.9619 10.3134 10.3134 k = 0.0656 0.0379 0.1072 ( 5467 PWs) bands (ev): -21.6870 -21.6870 -20.7481 -20.7481 -20.7169 -20.7169 -15.5089 -15.5089 -15.5088 -15.5088 -12.5363 -12.5363 -12.5289 -12.5289 -12.5288 -12.5288 -6.4661 -6.4661 -5.6941 -5.6941 -5.6159 -5.6159 -5.5106 -5.5106 -5.3684 -5.3684 -4.7515 -4.7515 -4.7442 -4.7442 -4.4881 -4.4881 -4.4636 -4.4636 -2.0736 -2.0736 5.3835 5.3835 6.5310 6.5310 6.8398 6.8398 7.7772 7.7772 8.8522 8.8522 8.9150 8.9150 10.3602 10.3602 k = 0.0563 0.0325 0.0919 ( 5467 PWs) bands (ev): -21.6872 -21.6872 -20.7482 -20.7482 -20.7166 -20.7166 -15.5089 -15.5089 -15.5089 -15.5089 -12.5363 -12.5363 -12.5289 -12.5289 -12.5288 -12.5288 -6.4660 -6.4660 -5.6825 -5.6825 -5.6144 -5.6144 -5.5243 -5.5243 -5.3651 -5.3651 -4.7537 -4.7537 -4.7483 -4.7483 -4.4811 -4.4811 -4.4627 -4.4627 -2.0820 -2.0820 5.3977 5.3977 6.5801 6.5801 6.8415 6.8415 7.6763 7.6763 8.8260 8.8260 8.8735 8.8735 10.4004 10.4004 k = 0.0469 0.0271 0.0765 ( 5483 PWs) bands (ev): -21.6874 -21.6874 -20.7482 -20.7482 -20.7163 -20.7163 -15.5089 -15.5089 -15.5089 -15.5089 -12.5364 -12.5364 -12.5289 -12.5289 -12.5288 -12.5288 -6.4659 -6.4659 -5.6706 -5.6706 -5.6132 -5.6132 -5.5379 -5.5379 -5.3622 -5.3622 -4.7556 -4.7556 -4.7519 -4.7519 -4.4750 -4.4750 -4.4620 -4.4620 -2.0894 -2.0894 5.4101 5.4101 6.6325 6.6325 6.8431 6.8431 7.5788 7.5788 8.8040 8.8040 8.8378 8.8378 10.4322 10.4322 k = 0.0375 0.0217 0.0612 ( 5483 PWs) bands (ev): -21.6875 -21.6875 -20.7483 -20.7483 -20.7161 -20.7161 -15.5089 -15.5089 -15.5089 -15.5089 -12.5364 -12.5364 -12.5289 -12.5289 -12.5289 -12.5289 -6.4658 -6.4658 -5.6583 -5.6583 -5.6122 -5.6122 -5.5517 -5.5517 -5.3596 -5.3596 -4.7572 -4.7572 -4.7548 -4.7548 -4.4698 -4.4698 -4.4614 -4.4614 -2.0955 -2.0955 5.4206 5.4206 6.6873 6.6873 6.8446 6.8446 7.4864 7.4864 8.7861 8.7861 8.8081 8.8081 10.4553 10.4553 k = 0.0281 0.0162 0.0459 ( 5499 PWs) bands (ev): -21.6877 -21.6877 -20.7483 -20.7483 -20.7159 -20.7159 -15.5089 -15.5089 -15.5089 -15.5089 -12.5364 -12.5364 -12.5289 -12.5289 -12.5289 -12.5289 -6.4657 -6.4657 -5.6458 -5.6458 -5.6115 -5.6115 -5.5654 -5.5654 -5.3576 -5.3576 -4.7585 -4.7585 -4.7572 -4.7572 -4.4657 -4.4657 -4.4609 -4.4609 -2.1004 -2.1004 5.4289 5.4289 6.7422 6.7422 6.8459 6.8459 7.4018 7.4018 8.7721 8.7721 8.7847 8.7847 10.4705 10.4705 k = 0.0187 0.0108 0.0306 ( 5523 PWs) bands (ev): -21.6877 -21.6877 -20.7484 -20.7484 -20.7158 -20.7158 -15.5089 -15.5089 -15.5089 -15.5089 -12.5364 -12.5364 -12.5289 -12.5289 -12.5289 -12.5289 -6.4657 -6.4657 -5.6331 -5.6331 -5.6110 -5.6110 -5.5789 -5.5789 -5.3561 -5.3561 -4.7595 -4.7595 -4.7588 -4.7588 -4.4627 -4.4627 -4.4606 -4.4606 -2.1040 -2.1040 5.4349 5.4349 6.7932 6.7932 6.8469 6.8469 7.3293 7.3293 8.7622 8.7622 8.7679 8.7679 10.4798 10.4798 k = 0.0094 0.0054 0.0153 ( 5555 PWs) bands (ev): -21.6878 -21.6878 -20.7484 -20.7484 -20.7157 -20.7157 -15.5089 -15.5089 -15.5089 -15.5089 -12.5364 -12.5364 -12.5289 -12.5289 -12.5289 -12.5289 -6.4656 -6.4656 -5.6203 -5.6203 -5.6107 -5.6107 -5.5922 -5.5922 -5.3551 -5.3551 -4.7600 -4.7600 -4.7599 -4.7599 -4.4609 -4.4609 -4.4604 -4.4604 -2.1061 -2.1061 5.4386 5.4386 6.8324 6.8324 6.8475 6.8475 7.2772 7.2772 8.7563 8.7563 8.7577 8.7577 10.4847 10.4847 k = 0.0000 0.0000 0.0000 ( 5577 PWs) bands (ev): -21.6878 -21.6878 -20.7484 -20.7484 -20.7157 -20.7157 -15.5089 -15.5089 -15.5089 -15.5089 -12.5364 -12.5364 -12.5289 -12.5289 -12.5289 -12.5289 -6.4656 -6.4656 -5.6106 -5.6106 -5.6106 -5.6106 -5.6021 -5.6021 -5.3548 -5.3548 -4.7602 -4.7602 -4.7602 -4.7602 -4.4603 -4.4603 -4.4603 -4.4603 -2.1069 -2.1069 5.4398 5.4398 6.8477 6.8477 6.8477 6.8477 7.2575 7.2575 8.7543 8.7543 8.7543 8.7543 10.4863 10.4863 k = 0.0000 0.0000 0.0000 ( 5577 PWs) bands (ev): -21.6878 -21.6878 -20.7484 -20.7484 -20.7157 -20.7157 -15.5089 -15.5089 -15.5089 -15.5089 -12.5364 -12.5364 -12.5289 -12.5289 -12.5289 -12.5289 -6.4656 -6.4656 -5.6106 -5.6106 -5.6106 -5.6106 -5.6021 -5.6021 -5.3548 -5.3548 -4.7602 -4.7602 -4.7602 -4.7602 -4.4603 -4.4603 -4.4603 -4.4603 -2.1069 -2.1069 5.4398 5.4398 6.8477 6.8477 6.8477 6.8477 7.2575 7.2575 8.7543 8.7543 8.7543 8.7543 10.4863 10.4863 k = 0.0152 0.0087 0.0062 ( 5561 PWs) bands (ev): -21.6878 -21.6878 -20.7484 -20.7484 -20.7157 -20.7157 -15.5089 -15.5089 -15.5089 -15.5089 -12.5364 -12.5364 -12.5289 -12.5289 -12.5289 -12.5289 -6.4656 -6.4656 -5.6201 -5.6201 -5.6107 -5.6107 -5.5923 -5.5923 -5.3551 -5.3551 -4.7600 -4.7600 -4.7599 -4.7599 -4.4609 -4.4609 -4.4604 -4.4604 -2.1062 -2.1062 5.4386 5.4386 6.8329 6.8329 6.8472 6.8472 7.2768 7.2768 8.7567 8.7567 8.7571 8.7571 10.4848 10.4848 k = 0.0303 0.0175 0.0124 ( 5525 PWs) bands (ev): -21.6877 -21.6877 -20.7484 -20.7484 -20.7158 -20.7158 -15.5089 -15.5089 -15.5089 -15.5089 -12.5364 -12.5364 -12.5289 -12.5289 -12.5289 -12.5289 -6.4657 -6.4657 -5.6327 -5.6327 -5.6111 -5.6111 -5.5792 -5.5792 -5.3560 -5.3560 -4.7594 -4.7594 -4.7589 -4.7589 -4.4626 -4.4626 -4.4607 -4.4607 -2.1040 -2.1040 5.4351 5.4351 6.7951 6.7951 6.8458 6.8458 7.3282 7.3282 8.7641 8.7641 8.7655 8.7655 10.4800 10.4800 k = 0.0455 0.0262 0.0186 ( 5501 PWs) bands (ev): -21.6877 -21.6877 -20.7483 -20.7483 -20.7159 -20.7159 -15.5089 -15.5089 -15.5089 -15.5089 -12.5364 -12.5364 -12.5289 -12.5289 -12.5289 -12.5289 -6.4657 -6.4657 -5.6453 -5.6453 -5.6117 -5.6117 -5.5657 -5.5657 -5.3575 -5.3575 -4.7584 -4.7584 -4.7574 -4.7574 -4.4654 -4.4654 -4.4611 -4.4611 -2.1006 -2.1006 5.4292 5.4292 6.7456 6.7456 6.8435 6.8435 7.4001 7.4001 8.7764 8.7764 8.7794 8.7794 10.4714 10.4714 k = 0.0606 0.0350 0.0247 ( 5477 PWs) bands (ev): -21.6875 -21.6875 -20.7483 -20.7483 -20.7161 -20.7161 -15.5089 -15.5089 -15.5089 -15.5089 -12.5364 -12.5364 -12.5289 -12.5289 -12.5289 -12.5289 -6.4658 -6.4658 -5.6576 -5.6576 -5.6125 -5.6125 -5.5522 -5.5522 -5.3595 -5.3595 -4.7570 -4.7570 -4.7552 -4.7552 -4.4693 -4.4693 -4.4617 -4.4617 -2.0958 -2.0958 5.4211 5.4211 6.6921 6.6921 6.8403 6.8403 7.4847 7.4847 8.7935 8.7935 8.7987 8.7987 10.4576 10.4576 k = 0.0758 0.0437 0.0309 ( 5474 PWs) bands (ev): -21.6874 -21.6874 -20.7482 -20.7482 -20.7163 -20.7163 -15.5089 -15.5089 -15.5089 -15.5089 -12.5364 -12.5364 -12.5289 -12.5289 -12.5289 -12.5289 -6.4659 -6.4659 -5.6696 -5.6696 -5.6135 -5.6135 -5.5388 -5.5388 -5.3619 -5.3619 -4.7553 -4.7553 -4.7525 -4.7525 -4.4742 -4.4742 -4.4625 -4.4625 -2.0897 -2.0897 5.4110 5.4110 6.6386 6.6386 6.8364 6.8364 7.5776 7.5776 8.8154 8.8154 8.8233 8.8233 10.4373 10.4373 k = 0.0909 0.0525 0.0371 ( 5462 PWs) bands (ev): -21.6872 -21.6872 -20.7482 -20.7482 -20.7166 -20.7166 -15.5089 -15.5089 -15.5089 -15.5089 -12.5363 -12.5363 -12.5288 -12.5288 -12.5288 -12.5288 -6.4660 -6.4660 -5.6812 -5.6812 -5.6148 -5.6148 -5.5255 -5.5255 -5.3647 -5.3647 -4.7532 -4.7532 -4.7493 -4.7493 -4.4800 -4.4800 -4.4634 -4.4634 -2.0825 -2.0825 5.3991 5.3991 6.5871 6.5871 6.8318 6.8318 7.6765 7.6765 8.8418 8.8418 8.8529 8.8529 10.4094 10.4094 k = 0.1061 0.0612 0.0433 ( 5459 PWs) bands (ev): -21.6871 -21.6871 -20.7481 -20.7481 -20.7169 -20.7169 -15.5089 -15.5089 -15.5088 -15.5088 -12.5363 -12.5363 -12.5288 -12.5288 -12.5288 -12.5288 -6.4661 -6.4661 -5.6926 -5.6926 -5.6162 -5.6162 -5.5125 -5.5125 -5.3676 -5.3676 -4.7507 -4.7507 -4.7455 -4.7455 -4.4866 -4.4866 -4.4644 -4.4644 -2.0743 -2.0743 5.3856 5.3856 6.5387 6.5387 6.8268 6.8268 7.7797 7.7797 8.8728 8.8728 8.8874 8.8874 10.3740 10.3740 k = 0.1212 0.0700 0.0495 ( 5453 PWs) bands (ev): -21.6868 -21.6868 -20.7480 -20.7480 -20.7172 -20.7172 -15.5089 -15.5089 -15.5088 -15.5088 -12.5363 -12.5363 -12.5288 -12.5288 -12.5288 -12.5288 -6.4662 -6.4662 -5.7035 -5.7035 -5.6178 -5.6178 -5.5000 -5.5000 -5.3706 -5.3706 -4.7479 -4.7479 -4.7414 -4.7414 -4.4940 -4.4940 -4.4657 -4.4657 -2.0652 -2.0652 5.3709 5.3709 6.4939 6.4939 6.8213 6.8213 7.8863 7.8863 8.9081 8.9081 8.9265 8.9265 10.3325 10.3325 k = 0.1364 0.0787 0.0557 ( 5453 PWs) bands (ev): -21.6866 -21.6866 -20.7478 -20.7478 -20.7176 -20.7176 -15.5089 -15.5089 -15.5088 -15.5088 -12.5362 -12.5362 -12.5288 -12.5288 -12.5288 -12.5288 -6.4663 -6.4663 -5.7140 -5.7140 -5.6196 -5.6196 -5.4883 -5.4883 -5.3732 -5.3732 -4.7449 -4.7449 -4.7369 -4.7369 -4.5020 -4.5020 -4.4670 -4.4670 -2.0552 -2.0552 5.3551 5.3551 6.4527 6.4527 6.8156 6.8156 7.9953 7.9953 8.9476 8.9476 8.9699 8.9699 10.2869 10.2869 k = 0.1515 0.0875 0.0619 ( 5474 PWs) bands (ev): -21.6863 -21.6863 -20.7477 -20.7477 -20.7181 -20.7181 -15.5089 -15.5089 -15.5088 -15.5088 -12.5362 -12.5362 -12.5288 -12.5288 -12.5288 -12.5288 -6.4665 -6.4665 -5.7242 -5.7242 -5.6215 -5.6215 -5.4779 -5.4779 -5.3751 -5.3751 -4.7416 -4.7416 -4.7321 -4.7321 -4.5106 -4.5106 -4.4685 -4.4685 -2.0446 -2.0446 5.3386 5.3386 6.4154 6.4154 6.8098 6.8098 8.1060 8.1060 8.9910 8.9910 9.0173 9.0173 10.2392 10.2392 k = 0.1667 0.0962 0.0680 ( 5468 PWs) bands (ev): -21.6861 -21.6861 -20.7475 -20.7475 -20.7186 -20.7186 -15.5089 -15.5089 -15.5087 -15.5087 -12.5361 -12.5361 -12.5288 -12.5288 -12.5288 -12.5288 -6.4666 -6.4666 -5.7339 -5.7339 -5.6236 -5.6236 -5.4691 -5.4691 -5.3757 -5.3757 -4.7380 -4.7380 -4.7271 -4.7271 -4.5196 -4.5196 -4.4701 -4.4701 -2.0335 -2.0335 5.3217 5.3217 6.3817 6.3817 6.8039 6.8039 8.2174 8.2174 9.0382 9.0382 9.0684 9.0684 10.1911 10.1911 k = 0.1818 0.1050 0.0742 ( 5456 PWs) bands (ev): -21.6858 -21.6858 -20.7473 -20.7473 -20.7191 -20.7191 -15.5089 -15.5089 -15.5087 -15.5087 -12.5361 -12.5361 -12.5288 -12.5288 -12.5288 -12.5288 -6.4668 -6.4668 -5.7432 -5.7432 -5.6257 -5.6257 -5.4627 -5.4627 -5.3744 -5.3744 -4.7342 -4.7342 -4.7219 -4.7219 -4.5290 -4.5290 -4.4719 -4.4719 -2.0219 -2.0219 5.3048 5.3048 6.3515 6.3515 6.7982 6.7982 8.3288 8.3288 9.0889 9.0889 9.1231 9.1231 10.1446 10.1446 k = 0.1970 0.1137 0.0804 ( 5429 PWs) bands (ev): -21.6855 -21.6855 -20.7471 -20.7471 -20.7197 -20.7197 -15.5089 -15.5089 -15.5087 -15.5087 -12.5360 -12.5360 -12.5287 -12.5287 -12.5287 -12.5287 -6.4670 -6.4670 -5.7521 -5.7521 -5.6279 -5.6279 -5.4590 -5.4590 -5.3708 -5.3708 -4.7303 -4.7303 -4.7166 -4.7166 -4.5386 -4.5386 -4.4737 -4.4737 -2.0101 -2.0101 5.2880 5.2880 6.3245 6.3245 6.7926 6.7926 8.4392 8.4392 9.1428 9.1428 9.1808 9.1808 10.1014 10.1014 k = 0.2121 0.1225 0.0866 ( 5429 PWs) bands (ev): -21.6852 -21.6852 -20.7468 -20.7468 -20.7203 -20.7203 -15.5089 -15.5089 -15.5087 -15.5087 -12.5359 -12.5359 -12.5287 -12.5287 -12.5287 -12.5287 -6.4672 -6.4672 -5.7606 -5.7606 -5.6302 -5.6302 -5.4580 -5.4580 -5.3648 -5.3648 -4.7262 -4.7262 -4.7112 -4.7112 -4.5483 -4.5483 -4.4757 -4.4757 -1.9982 -1.9982 5.2716 5.2716 6.3006 6.3006 6.7872 6.7872 8.5474 8.5474 9.1996 9.1996 9.2413 9.2413 10.0635 10.0635 k = 0.2273 0.1312 0.0928 ( 5441 PWs) bands (ev): -21.6848 -21.6848 -20.7466 -20.7466 -20.7209 -20.7209 -15.5089 -15.5089 -15.5086 -15.5086 -12.5359 -12.5359 -12.5287 -12.5287 -12.5287 -12.5287 -6.4674 -6.4674 -5.7686 -5.7686 -5.6325 -5.6325 -5.4593 -5.4593 -5.3568 -5.3568 -4.7220 -4.7220 -4.7059 -4.7059 -4.5580 -4.5580 -4.4777 -4.4777 -1.9862 -1.9862 5.2558 5.2558 6.2795 6.2795 6.7822 6.7822 8.6521 8.6521 9.2589 9.2589 9.3042 9.3042 10.0329 10.0329 k = 0.2424 0.1400 0.0990 ( 5438 PWs) bands (ev): -21.6845 -21.6845 -20.7463 -20.7463 -20.7216 -20.7216 -15.5089 -15.5089 -15.5086 -15.5086 -12.5358 -12.5358 -12.5287 -12.5287 -12.5287 -12.5287 -6.4676 -6.4676 -5.7763 -5.7763 -5.6348 -5.6348 -5.4624 -5.4624 -5.3474 -5.3474 -4.7177 -4.7177 -4.7007 -4.7007 -4.5677 -4.5677 -4.4797 -4.4797 -1.9743 -1.9743 5.2407 5.2407 6.2608 6.2608 6.7775 6.7775 8.7517 8.7517 9.3201 9.3201 9.3692 9.3692 10.0117 10.0117 k = 0.2576 0.1487 0.1052 ( 5426 PWs) bands (ev): -21.6842 -21.6842 -20.7459 -20.7459 -20.7223 -20.7223 -15.5089 -15.5089 -15.5086 -15.5086 -12.5358 -12.5358 -12.5286 -12.5286 -12.5286 -12.5286 -6.4678 -6.4678 -5.7835 -5.7835 -5.6371 -5.6371 -5.4666 -5.4666 -5.3372 -5.3372 -4.7133 -4.7133 -4.6956 -4.6956 -4.5773 -4.5773 -4.4819 -4.4819 -1.9626 -1.9626 5.2266 5.2266 6.2445 6.2445 6.7732 6.7732 8.8445 8.8445 9.3827 9.3827 9.4360 9.4360 10.0024 10.0024 k = 0.2727 0.1575 0.1113 ( 5426 PWs) bands (ev): -21.6838 -21.6838 -20.7455 -20.7455 -20.7231 -20.7231 -15.5089 -15.5089 -15.5085 -15.5085 -12.5357 -12.5357 -12.5286 -12.5286 -12.5286 -12.5286 -6.4680 -6.4680 -5.7902 -5.7902 -5.6394 -5.6394 -5.4715 -5.4715 -5.3265 -5.3265 -4.7090 -4.7090 -4.6907 -4.6907 -4.5867 -4.5867 -4.4840 -4.4840 -1.9512 -1.9512 5.2134 5.2134 6.2302 6.2302 6.7693 6.7693 8.9288 8.9288 9.4460 9.4460 9.5041 9.5041 10.0069 10.0069 k = 0.2879 0.1662 0.1175 ( 5444 PWs) bands (ev): -21.6835 -21.6835 -20.7452 -20.7452 -20.7238 -20.7238 -15.5089 -15.5089 -15.5085 -15.5085 -12.5356 -12.5356 -12.5286 -12.5286 -12.5286 -12.5286 -6.4682 -6.4682 -5.7966 -5.7966 -5.6416 -5.6416 -5.4768 -5.4768 -5.3156 -5.3156 -4.7047 -4.7047 -4.6861 -4.6861 -4.5958 -4.5958 -4.4862 -4.4862 -1.9401 -1.9401 5.2012 5.2012 6.2178 6.2178 6.7658 6.7658 9.0031 9.0031 9.5096 9.5096 9.5730 9.5730 10.0268 10.0268 k = 0.3030 0.1750 0.1237 ( 5441 PWs) bands (ev): -21.6832 -21.6832 -20.7447 -20.7447 -20.7246 -20.7246 -15.5089 -15.5089 -15.5085 -15.5085 -12.5356 -12.5356 -12.5286 -12.5286 -12.5286 -12.5286 -6.4684 -6.4684 -5.8026 -5.8026 -5.6438 -5.6438 -5.4822 -5.4822 -5.3048 -5.3048 -4.7004 -4.7004 -4.6817 -4.6817 -4.6045 -4.6045 -4.4884 -4.4884 -1.9295 -1.9295 5.1900 5.1900 6.2070 6.2070 6.7628 6.7628 9.0666 9.0666 9.5733 9.5733 9.6425 9.6425 10.0616 10.0616 k = 0.3182 0.1837 0.1299 ( 5441 PWs) bands (ev): -21.6829 -21.6829 -20.7443 -20.7443 -20.7254 -20.7254 -15.5089 -15.5089 -15.5084 -15.5084 -12.5355 -12.5355 -12.5286 -12.5286 -12.5285 -12.5285 -6.4686 -6.4686 -5.8081 -5.8081 -5.6459 -5.6459 -5.4877 -5.4877 -5.2942 -5.2942 -4.6963 -4.6963 -4.6777 -4.6777 -4.6129 -4.6129 -4.4906 -4.4906 -1.9194 -1.9194 5.1799 5.1799 6.1977 6.1977 6.7602 6.7602 9.1196 9.1196 9.6371 9.6371 9.7120 9.7120 10.1090 10.1090 k = 0.3333 0.1925 0.1361 ( 5450 PWs) bands (ev): -21.6826 -21.6826 -20.7438 -20.7438 -20.7263 -20.7263 -15.5089 -15.5089 -15.5084 -15.5084 -12.5355 -12.5355 -12.5285 -12.5285 -12.5285 -12.5285 -6.4688 -6.4688 -5.8132 -5.8132 -5.6478 -5.6478 -5.4930 -5.4930 -5.2840 -5.2840 -4.6923 -4.6923 -4.6741 -4.6741 -4.6207 -4.6207 -4.4927 -4.4927 -1.9099 -1.9099 5.1707 5.1707 6.1896 6.1896 6.7579 6.7579 9.1636 9.1636 9.7012 9.7012 9.7811 9.7811 10.1633 10.1633 k = 0.3485 0.2012 0.1423 ( 5444 PWs) bands (ev): -21.6823 -21.6823 -20.7432 -20.7432 -20.7271 -20.7271 -15.5089 -15.5089 -15.5084 -15.5084 -12.5354 -12.5354 -12.5285 -12.5285 -12.5285 -12.5285 -6.4690 -6.4690 -5.8179 -5.8179 -5.6497 -5.6497 -5.4981 -5.4981 -5.2743 -5.2743 -4.6885 -4.6885 -4.6709 -4.6709 -4.6279 -4.6279 -4.4948 -4.4948 -1.9010 -1.9010 5.1625 5.1625 6.1827 6.1827 6.7560 6.7560 9.2009 9.2009 9.7654 9.7654 9.8492 9.8492 10.2143 10.2143 k = 0.3636 0.2099 0.1485 ( 5450 PWs) bands (ev): -21.6821 -21.6821 -20.7427 -20.7427 -20.7280 -20.7280 -15.5089 -15.5089 -15.5083 -15.5083 -12.5354 -12.5354 -12.5285 -12.5285 -12.5285 -12.5285 -6.4691 -6.4691 -5.8222 -5.8222 -5.6514 -5.6514 -5.5029 -5.5029 -5.2652 -5.2652 -4.6848 -4.6848 -4.6683 -4.6683 -4.6344 -4.6344 -4.4967 -4.4967 -1.8928 -1.8928 5.1552 5.1552 6.1768 6.1768 6.7544 6.7544 9.2341 9.2341 9.8294 9.8294 9.9158 9.9158 10.2470 10.2470 k = 0.3788 0.2187 0.1546 ( 5447 PWs) bands (ev): -21.6818 -21.6818 -20.7421 -20.7421 -20.7288 -20.7288 -15.5089 -15.5089 -15.5083 -15.5083 -12.5353 -12.5353 -12.5285 -12.5285 -12.5285 -12.5285 -6.4693 -6.4693 -5.8260 -5.8260 -5.6530 -5.6530 -5.5073 -5.5073 -5.2567 -5.2567 -4.6815 -4.6815 -4.6663 -4.6663 -4.6400 -4.6400 -4.4986 -4.4986 -1.8854 -1.8854 5.1488 5.1488 6.1718 6.1718 6.7531 6.7531 9.2654 9.2654 9.8925 9.8925 9.9804 9.9804 10.2465 10.2465 k = 0.3939 0.2274 0.1608 ( 5435 PWs) bands (ev): -21.6816 -21.6816 -20.7415 -20.7415 -20.7297 -20.7297 -15.5089 -15.5089 -15.5083 -15.5083 -12.5353 -12.5353 -12.5285 -12.5285 -12.5284 -12.5284 -6.4694 -6.4694 -5.8294 -5.8294 -5.6544 -5.6544 -5.5113 -5.5113 -5.2490 -5.2490 -4.6784 -4.6784 -4.6653 -4.6653 -4.6444 -4.6444 -4.5003 -4.5003 -1.8787 -1.8787 5.1433 5.1433 6.1676 6.1676 6.7521 6.7521 9.2966 9.2966 9.9542 9.9542 10.0424 10.0424 10.2127 10.2127 k = 0.4091 0.2362 0.1670 ( 5450 PWs) bands (ev): -21.6814 -21.6814 -20.7409 -20.7409 -20.7305 -20.7305 -15.5089 -15.5089 -15.5083 -15.5083 -12.5353 -12.5353 -12.5285 -12.5285 -12.5284 -12.5284 -6.4696 -6.4696 -5.8324 -5.8324 -5.6557 -5.6557 -5.5148 -5.5148 -5.2421 -5.2421 -4.6757 -4.6757 -4.6654 -4.6654 -4.6473 -4.6473 -4.5019 -4.5019 -1.8729 -1.8729 5.1386 5.1386 6.1642 6.1642 6.7513 6.7513 9.3289 9.3289 10.0136 10.0136 10.1012 10.1012 10.1581 10.1581 k = 0.4242 0.2449 0.1732 ( 5462 PWs) bands (ev): -21.6813 -21.6813 -20.7402 -20.7402 -20.7314 -20.7314 -15.5089 -15.5089 -15.5083 -15.5083 -12.5353 -12.5353 -12.5285 -12.5285 -12.5284 -12.5284 -6.4697 -6.4697 -5.8349 -5.8349 -5.6568 -5.6568 -5.5179 -5.5179 -5.2362 -5.2362 -4.6733 -4.6733 -4.6667 -4.6667 -4.6488 -4.6488 -4.5033 -4.5033 -1.8679 -1.8679 5.1346 5.1346 6.1613 6.1613 6.7507 6.7507 9.3627 9.3627 10.0697 10.0697 10.0953 10.0953 10.1564 10.1564 k = 0.4394 0.2537 0.1794 ( 5456 PWs) bands (ev): -21.6811 -21.6811 -20.7396 -20.7396 -20.7322 -20.7322 -15.5089 -15.5089 -15.5083 -15.5083 -12.5352 -12.5352 -12.5285 -12.5285 -12.5284 -12.5284 -6.4698 -6.4698 -5.8370 -5.8370 -5.6577 -5.6577 -5.5204 -5.5204 -5.2312 -5.2312 -4.6712 -4.6712 -4.6685 -4.6685 -4.6492 -4.6492 -4.5044 -4.5044 -1.8637 -1.8637 5.1314 5.1314 6.1591 6.1591 6.7502 6.7502 9.3977 9.3977 10.0296 10.0296 10.1238 10.1238 10.2074 10.2074 k = 0.4545 0.2624 0.1856 ( 5444 PWs) bands (ev): -21.6810 -21.6810 -20.7389 -20.7389 -20.7330 -20.7330 -15.5089 -15.5089 -15.5082 -15.5082 -12.5352 -12.5352 -12.5284 -12.5284 -12.5284 -12.5284 -6.4699 -6.4699 -5.8386 -5.8386 -5.6584 -5.6584 -5.5224 -5.5224 -5.2273 -5.2273 -4.6704 -4.6704 -4.6697 -4.6697 -4.6491 -4.6491 -4.5053 -4.5053 -1.8605 -1.8605 5.1289 5.1289 6.1573 6.1573 6.7499 6.7499 9.4326 9.4326 9.9691 9.9691 10.1730 10.1730 10.2539 10.2539 k = 0.4697 0.2712 0.1918 ( 5444 PWs) bands (ev): -21.6810 -21.6810 -20.7383 -20.7383 -20.7336 -20.7336 -15.5089 -15.5089 -15.5082 -15.5082 -12.5352 -12.5352 -12.5284 -12.5284 -12.5284 -12.5284 -6.4699 -6.4699 -5.8398 -5.8398 -5.6589 -5.6589 -5.5238 -5.5238 -5.2244 -5.2244 -4.6720 -4.6720 -4.6685 -4.6685 -4.6488 -4.6488 -4.5060 -4.5060 -1.8582 -1.8582 5.1271 5.1271 6.1561 6.1561 6.7497 6.7497 9.4645 9.4645 9.9177 9.9177 10.2179 10.2179 10.2957 10.2957 k = 0.4848 0.2799 0.1979 ( 5450 PWs) bands (ev): -21.6809 -21.6809 -20.7378 -20.7378 -20.7342 -20.7342 -15.5089 -15.5089 -15.5082 -15.5082 -12.5352 -12.5352 -12.5284 -12.5284 -12.5284 -12.5284 -6.4700 -6.4700 -5.8405 -5.8405 -5.6592 -5.6592 -5.5246 -5.5246 -5.2227 -5.2227 -4.6729 -4.6729 -4.6678 -4.6678 -4.6487 -4.6487 -4.5064 -4.5064 -1.8568 -1.8568 5.1261 5.1261 6.1554 6.1554 6.7496 6.7496 9.4882 9.4882 9.8818 9.8818 10.2580 10.2580 10.3245 10.3245 k = 0.5000 0.2887 0.2041 ( 5444 PWs) bands (ev): -21.6809 -21.6809 -20.7376 -20.7376 -20.7344 -20.7344 -15.5089 -15.5089 -15.5082 -15.5082 -12.5352 -12.5352 -12.5284 -12.5284 -12.5284 -12.5284 -6.4700 -6.4700 -5.8407 -5.8407 -5.6593 -5.6593 -5.5249 -5.5249 -5.2221 -5.2221 -4.6733 -4.6733 -4.6676 -4.6676 -4.6486 -4.6486 -4.5066 -4.5066 -1.8563 -1.8563 5.1257 5.1257 6.1552 6.1552 6.7495 6.7495 9.4973 9.4973 9.8687 9.8687 10.2901 10.2901 10.2973 10.2973 k = 0.5000 0.2887 0.2041 ( 5444 PWs) bands (ev): -21.6809 -21.6809 -20.7376 -20.7376 -20.7344 -20.7344 -15.5089 -15.5089 -15.5082 -15.5082 -12.5352 -12.5352 -12.5284 -12.5284 -12.5284 -12.5284 -6.4700 -6.4700 -5.8407 -5.8407 -5.6593 -5.6593 -5.5249 -5.5249 -5.2221 -5.2221 -4.6733 -4.6733 -4.6676 -4.6676 -4.6486 -4.6486 -4.5066 -4.5066 -1.8563 -1.8563 5.1257 5.1257 6.1552 6.1552 6.7495 6.7495 9.4973 9.4973 9.8687 9.8687 10.2901 10.2901 10.2973 10.2973 k = 0.5054 0.2730 0.2130 ( 5452 PWs) bands (ev): -21.6809 -21.6809 -20.7376 -20.7376 -20.7344 -20.7344 -15.5089 -15.5089 -15.5082 -15.5082 -12.5352 -12.5352 -12.5284 -12.5284 -12.5284 -12.5284 -6.4700 -6.4700 -5.8408 -5.8408 -5.6603 -5.6603 -5.5238 -5.5238 -5.2224 -5.2224 -4.6734 -4.6734 -4.6689 -4.6689 -4.6470 -4.6470 -4.5066 -4.5066 -1.8562 -1.8562 5.1266 5.1266 6.1557 6.1557 6.7491 6.7491 9.4975 9.4975 9.8554 9.8554 10.2863 10.2863 10.2940 10.2940 k = 0.5109 0.2573 0.2219 ( 5449 PWs) bands (ev): -21.6809 -21.6809 -20.7376 -20.7376 -20.7344 -20.7344 -15.5089 -15.5089 -15.5082 -15.5082 -12.5352 -12.5352 -12.5284 -12.5284 -12.5284 -12.5284 -6.4700 -6.4700 -5.8411 -5.8411 -5.6633 -5.6633 -5.5204 -5.5204 -5.2230 -5.2230 -4.6737 -4.6737 -4.6720 -4.6720 -4.6430 -4.6430 -4.5066 -4.5066 -1.8559 -1.8559 5.1290 5.1290 6.1570 6.1570 6.7477 6.7477 9.4983 9.4983 9.8190 9.8190 10.2715 10.2715 10.2965 10.2965 k = 0.5163 0.2416 0.2307 ( 5451 PWs) bands (ev): -21.6808 -21.6808 -20.7376 -20.7376 -20.7345 -20.7345 -15.5089 -15.5089 -15.5082 -15.5082 -12.5352 -12.5352 -12.5284 -12.5284 -12.5284 -12.5284 -6.4701 -6.4701 -5.8415 -5.8415 -5.6679 -5.6679 -5.5152 -5.5152 -5.2241 -5.2241 -4.6764 -4.6764 -4.6736 -4.6736 -4.6379 -4.6379 -4.5066 -4.5066 -1.8554 -1.8554 5.1330 5.1330 6.1593 6.1593 6.7454 6.7454 9.4995 9.4995 9.7668 9.7668 10.2533 10.2533 10.3062 10.3062 k = 0.5217 0.2259 0.2396 ( 5449 PWs) bands (ev): -21.6808 -21.6808 -20.7376 -20.7376 -20.7345 -20.7345 -15.5089 -15.5089 -15.5082 -15.5082 -12.5352 -12.5352 -12.5284 -12.5284 -12.5284 -12.5284 -6.4701 -6.4701 -5.8422 -5.8422 -5.6737 -5.6737 -5.5085 -5.5085 -5.2256 -5.2256 -4.6804 -4.6804 -4.6741 -4.6741 -4.6322 -4.6322 -4.5067 -4.5067 -1.8546 -1.8546 5.1385 5.1385 6.1624 6.1624 6.7423 6.7423 9.5010 9.5010 9.7054 9.7054 10.2350 10.2350 10.3214 10.3214 k = 0.5272 0.2102 0.2485 ( 5453 PWs) bands (ev): -21.6807 -21.6807 -20.7376 -20.7376 -20.7346 -20.7346 -15.5088 -15.5088 -15.5082 -15.5082 -12.5351 -12.5351 -12.5284 -12.5284 -12.5284 -12.5284 -6.4702 -6.4702 -5.8431 -5.8431 -5.6802 -5.6802 -5.5009 -5.5009 -5.2274 -5.2274 -4.6844 -4.6844 -4.6747 -4.6747 -4.6262 -4.6262 -4.5068 -4.5068 -1.8537 -1.8537 5.1454 5.1454 6.1663 6.1663 6.7387 6.7387 9.5019 9.5019 9.6396 9.6396 10.2178 10.2178 10.3404 10.3404 k = 0.5326 0.1945 0.2574 ( 5457 PWs) bands (ev): -21.6806 -21.6806 -20.7376 -20.7376 -20.7347 -20.7347 -15.5088 -15.5088 -15.5082 -15.5082 -12.5351 -12.5351 -12.5284 -12.5284 -12.5283 -12.5283 -6.4703 -6.4703 -5.8442 -5.8442 -5.6871 -5.6871 -5.4927 -5.4927 -5.2295 -5.2295 -4.6883 -4.6883 -4.6753 -4.6753 -4.6200 -4.6200 -4.5069 -4.5069 -1.8526 -1.8526 5.1535 5.1535 6.1711 6.1711 6.7345 6.7345 9.4982 9.4982 9.5761 9.5761 10.2022 10.2022 10.3617 10.3617 k = 0.5380 0.1789 0.2662 ( 5451 PWs) bands (ev): -21.6805 -21.6805 -20.7376 -20.7376 -20.7348 -20.7348 -15.5088 -15.5088 -15.5082 -15.5082 -12.5351 -12.5351 -12.5284 -12.5284 -12.5283 -12.5283 -6.4704 -6.4704 -5.8457 -5.8457 -5.6939 -5.6939 -5.4842 -5.4842 -5.2319 -5.2319 -4.6920 -4.6920 -4.6759 -4.6759 -4.6137 -4.6137 -4.5070 -4.5070 -1.8513 -1.8513 5.1628 5.1628 6.1765 6.1765 6.7302 6.7302 9.4681 9.4681 9.5377 9.5377 10.1884 10.1884 10.3830 10.3830 k = 0.5435 0.1632 0.2751 ( 5445 PWs) bands (ev): -21.6804 -21.6804 -20.7376 -20.7376 -20.7350 -20.7350 -15.5088 -15.5088 -15.5082 -15.5082 -12.5351 -12.5351 -12.5284 -12.5284 -12.5283 -12.5283 -6.4705 -6.4705 -5.8475 -5.8475 -5.7006 -5.7006 -5.4757 -5.4757 -5.2343 -5.2343 -4.6956 -4.6956 -4.6767 -4.6767 -4.6073 -4.6073 -4.5072 -4.5072 -1.8499 -1.8499 5.1729 5.1729 6.1827 6.1827 6.7258 6.7258 9.4053 9.4053 9.5315 9.5315 10.1765 10.1765 10.4018 10.4018 k = 0.5489 0.1475 0.2840 ( 5443 PWs) bands (ev): -21.6803 -21.6803 -20.7376 -20.7376 -20.7351 -20.7351 -15.5088 -15.5088 -15.5082 -15.5082 -12.5350 -12.5350 -12.5284 -12.5284 -12.5283 -12.5283 -6.4707 -6.4707 -5.8496 -5.8496 -5.7068 -5.7068 -5.4674 -5.4674 -5.2368 -5.2368 -4.6989 -4.6989 -4.6774 -4.6774 -4.6008 -4.6008 -4.5074 -4.5074 -1.8483 -1.8483 5.1838 5.1838 6.1895 6.1895 6.7217 6.7217 9.3347 9.3347 9.5323 9.5323 10.1669 10.1669 10.4147 10.4147 k = 0.5543 0.1318 0.2929 ( 5443 PWs) bands (ev): -21.6802 -21.6802 -20.7376 -20.7376 -20.7352 -20.7352 -15.5088 -15.5088 -15.5082 -15.5082 -12.5350 -12.5350 -12.5284 -12.5284 -12.5283 -12.5283 -6.4708 -6.4708 -5.8521 -5.8521 -5.7124 -5.7124 -5.4595 -5.4595 -5.2393 -5.2393 -4.7021 -4.7021 -4.6781 -4.6781 -4.5944 -4.5944 -4.5076 -4.5076 -1.8466 -1.8466 5.1951 5.1951 6.1969 6.1969 6.7181 6.7181 9.2631 9.2631 9.5329 9.5329 10.1595 10.1595 10.4196 10.4196 k = 0.5598 0.1161 0.3017 ( 5440 PWs) bands (ev): -21.6801 -21.6801 -20.7376 -20.7376 -20.7354 -20.7354 -15.5087 -15.5087 -15.5083 -15.5083 -12.5350 -12.5350 -12.5284 -12.5284 -12.5283 -12.5283 -6.4710 -6.4710 -5.8550 -5.8550 -5.7173 -5.7173 -5.4522 -5.4522 -5.2415 -5.2415 -4.7051 -4.7051 -4.6788 -4.6788 -4.5881 -4.5881 -4.5079 -4.5079 -1.8448 -1.8448 5.2066 5.2066 6.2049 6.2049 6.7152 6.7152 9.1920 9.1920 9.5307 9.5307 10.1545 10.1545 10.4173 10.4173 k = 0.5652 0.1004 0.3106 ( 5440 PWs) bands (ev): -21.6799 -21.6799 -20.7376 -20.7376 -20.7355 -20.7355 -15.5087 -15.5087 -15.5083 -15.5083 -12.5349 -12.5349 -12.5284 -12.5284 -12.5283 -12.5283 -6.4712 -6.4712 -5.8582 -5.8582 -5.7214 -5.7214 -5.4457 -5.4457 -5.2435 -5.2435 -4.7080 -4.7080 -4.6795 -4.6795 -4.5819 -4.5819 -4.5083 -4.5083 -1.8429 -1.8429 5.2182 5.2182 6.2133 6.2133 6.7134 6.7134 9.1224 9.1224 9.5239 9.5239 10.1519 10.1519 10.4129 10.4129 k = 0.5707 0.0847 0.3195 ( 5441 PWs) bands (ev): -21.6798 -21.6798 -20.7377 -20.7377 -20.7355 -20.7355 -15.5087 -15.5087 -15.5083 -15.5083 -12.5349 -12.5349 -12.5284 -12.5284 -12.5282 -12.5282 -6.4714 -6.4714 -5.8618 -5.8618 -5.7246 -5.7246 -5.4401 -5.4401 -5.2451 -5.2451 -4.7107 -4.7107 -4.6800 -4.6800 -4.5758 -4.5758 -4.5087 -4.5087 -1.8410 -1.8410 5.2295 5.2295 6.2221 6.2221 6.7128 6.7128 9.0547 9.0547 9.5112 9.5112 10.1518 10.1518 10.4123 10.4123 k = 0.5761 0.0690 0.3284 ( 5445 PWs) bands (ev): -21.6797 -21.6797 -20.7378 -20.7378 -20.7356 -20.7356 -15.5087 -15.5087 -15.5083 -15.5083 -12.5349 -12.5349 -12.5284 -12.5284 -12.5282 -12.5282 -6.4715 -6.4715 -5.8656 -5.8656 -5.7270 -5.7270 -5.4355 -5.4355 -5.2462 -5.2462 -4.7134 -4.7134 -4.6805 -4.6805 -4.5699 -4.5699 -4.5092 -4.5092 -1.8390 -1.8390 5.2402 5.2402 6.2314 6.2314 6.7137 6.7137 8.9895 8.9895 9.4917 9.4917 10.1540 10.1540 10.4198 10.4198 k = 0.5815 0.0533 0.3372 ( 5439 PWs) bands (ev): -21.6795 -21.6795 -20.7380 -20.7380 -20.7356 -20.7356 -15.5087 -15.5087 -15.5083 -15.5083 -12.5348 -12.5348 -12.5284 -12.5284 -12.5282 -12.5282 -6.4717 -6.4717 -5.8696 -5.8696 -5.7286 -5.7286 -5.4320 -5.4320 -5.2468 -5.2468 -4.7160 -4.7160 -4.6808 -4.6808 -4.5642 -4.5642 -4.5098 -4.5098 -1.8371 -1.8371 5.2503 5.2503 6.2409 6.2409 6.7162 6.7162 8.9273 8.9273 9.4655 9.4655 10.1583 10.1583 10.4376 10.4376 k = 0.5870 0.0377 0.3461 ( 5441 PWs) bands (ev): -21.6794 -21.6794 -20.7382 -20.7382 -20.7355 -20.7355 -15.5086 -15.5086 -15.5083 -15.5083 -12.5348 -12.5348 -12.5284 -12.5284 -12.5282 -12.5282 -6.4719 -6.4719 -5.8737 -5.8737 -5.7294 -5.7294 -5.4297 -5.4297 -5.2467 -5.2467 -4.7186 -4.7186 -4.6809 -4.6809 -4.5588 -4.5588 -4.5104 -4.5104 -1.8352 -1.8352 5.2593 5.2593 6.2507 6.2507 6.7204 6.7204 8.8685 8.8685 9.4330 9.4330 10.1646 10.1646 10.4659 10.4659 k = 0.5924 0.0220 0.3550 ( 5439 PWs) bands (ev): -21.6793 -21.6793 -20.7384 -20.7384 -20.7354 -20.7354 -15.5086 -15.5086 -15.5083 -15.5083 -12.5348 -12.5348 -12.5284 -12.5284 -12.5282 -12.5282 -6.4721 -6.4721 -5.8779 -5.8779 -5.7294 -5.7294 -5.4285 -5.4285 -5.2461 -5.2461 -4.7211 -4.7211 -4.6809 -4.6809 -4.5536 -4.5536 -4.5111 -4.5111 -1.8334 -1.8334 5.2671 5.2671 6.2607 6.2607 6.7265 6.7265 8.8135 8.8135 9.3953 9.3953 10.1726 10.1726 10.5039 10.5039 k = 0.5978 0.0063 0.3639 ( 5447 PWs) bands (ev): -21.6792 -21.6792 -20.7387 -20.7387 -20.7353 -20.7353 -15.5086 -15.5086 -15.5083 -15.5083 -12.5347 -12.5347 -12.5284 -12.5284 -12.5281 -12.5281 -6.4723 -6.4723 -5.8820 -5.8820 -5.7288 -5.7288 -5.4285 -5.4285 -5.2450 -5.2450 -4.7236 -4.7236 -4.6807 -4.6807 -4.5487 -4.5487 -4.5119 -4.5119 -1.8317 -1.8317 5.2737 5.2737 6.2707 6.2707 6.7344 6.7344 8.7630 8.7630 9.3538 9.3538 10.1819 10.1819 10.5494 10.5494 k = 0.6033-0.0094 0.3727 ( 5451 PWs) bands (ev): -21.6791 -21.6791 -20.7390 -20.7390 -20.7351 -20.7351 -15.5086 -15.5086 -15.5083 -15.5083 -12.5347 -12.5347 -12.5284 -12.5284 -12.5281 -12.5281 -6.4725 -6.4725 -5.8859 -5.8859 -5.7275 -5.7275 -5.4294 -5.4294 -5.2435 -5.2435 -4.7260 -4.7260 -4.6803 -4.6803 -4.5441 -4.5441 -4.5127 -4.5127 -1.8302 -1.8302 5.2787 5.2787 6.2808 6.2808 6.7441 6.7441 8.7172 8.7172 9.3096 9.3096 10.1922 10.1922 10.5996 10.5996 k = 0.6087-0.0251 0.3816 ( 5443 PWs) bands (ev): -21.6790 -21.6790 -20.7393 -20.7393 -20.7349 -20.7349 -15.5086 -15.5086 -15.5083 -15.5083 -12.5347 -12.5347 -12.5284 -12.5284 -12.5281 -12.5281 -6.4726 -6.4726 -5.8896 -5.8896 -5.7257 -5.7257 -5.4313 -5.4313 -5.2417 -5.2417 -4.7284 -4.7284 -4.6797 -4.6797 -4.5398 -4.5398 -4.5136 -4.5136 -1.8288 -1.8288 5.2821 5.2821 6.2907 6.2907 6.7555 6.7555 8.6766 8.6766 9.2639 9.2639 10.2027 10.2027 10.6501 10.6501 k = 0.6141-0.0408 0.3905 ( 5451 PWs) bands (ev): -21.6789 -21.6789 -20.7396 -20.7396 -20.7346 -20.7346 -15.5086 -15.5086 -15.5083 -15.5083 -12.5347 -12.5347 -12.5284 -12.5284 -12.5281 -12.5281 -6.4728 -6.4728 -5.8930 -5.8930 -5.7232 -5.7232 -5.4339 -5.4339 -5.2397 -5.2397 -4.7306 -4.7306 -4.6790 -4.6790 -4.5360 -4.5360 -4.5144 -4.5144 -1.8277 -1.8277 5.2839 5.2839 6.3004 6.3004 6.7686 6.7686 8.6416 8.6416 9.2177 9.2177 10.2128 10.2128 10.6941 10.6941 k = 0.6196-0.0565 0.3994 ( 5450 PWs) bands (ev): -21.6789 -21.6789 -20.7399 -20.7399 -20.7343 -20.7343 -15.5086 -15.5086 -15.5083 -15.5083 -12.5347 -12.5347 -12.5284 -12.5284 -12.5280 -12.5280 -6.4729 -6.4729 -5.8961 -5.8961 -5.7203 -5.7203 -5.4371 -5.4371 -5.2377 -5.2377 -4.7328 -4.7328 -4.6781 -4.6781 -4.5328 -4.5328 -4.5151 -4.5151 -1.8269 -1.8269 5.2839 5.2839 6.3097 6.3097 6.7833 6.7833 8.6126 8.6126 9.1717 9.1717 10.2214 10.2214 10.7220 10.7220 k = 0.6250-0.0722 0.4082 ( 5452 PWs) bands (ev): -21.6788 -21.6788 -20.7403 -20.7403 -20.7340 -20.7340 -15.5086 -15.5086 -15.5082 -15.5082 -12.5347 -12.5347 -12.5284 -12.5284 -12.5280 -12.5280 -6.4729 -6.4729 -5.8988 -5.8988 -5.7169 -5.7169 -5.4408 -5.4408 -5.2358 -5.2358 -4.7348 -4.7348 -4.6770 -4.6770 -4.5304 -4.5304 -4.5154 -4.5154 -1.8263 -1.8263 5.2822 5.2822 6.3185 6.3185 6.7993 6.7993 8.5898 8.5898 9.1268 9.1268 10.2274 10.2274 10.7281 10.7281 k = 0.6250-0.0722 0.4082 ( 5452 PWs) bands (ev): -21.6788 -21.6788 -20.7403 -20.7403 -20.7340 -20.7340 -15.5086 -15.5086 -15.5082 -15.5082 -12.5347 -12.5347 -12.5284 -12.5284 -12.5280 -12.5280 -6.4729 -6.4729 -5.8988 -5.8988 -5.7169 -5.7169 -5.4408 -5.4408 -5.2358 -5.2358 -4.7348 -4.7348 -4.6770 -4.6770 -4.5304 -4.5304 -4.5154 -4.5154 -1.8263 -1.8263 5.2822 5.2822 6.3185 6.3185 6.7993 6.7993 8.5898 8.5898 9.1268 9.1268 10.2274 10.2274 10.7281 10.7281 k = 0.6161-0.0670 0.4228 ( 5448 PWs) bands (ev): -21.6788 -21.6788 -20.7403 -20.7403 -20.7341 -20.7341 -15.5086 -15.5086 -15.5082 -15.5082 -12.5347 -12.5347 -12.5284 -12.5284 -12.5280 -12.5280 -6.4730 -6.4730 -5.8987 -5.8987 -5.7172 -5.7172 -5.4405 -5.4405 -5.2360 -5.2360 -4.7347 -4.7347 -4.6772 -4.6772 -4.5304 -4.5304 -4.5154 -4.5154 -1.8262 -1.8262 5.2825 5.2825 6.3186 6.3186 6.7983 6.7983 8.5895 8.5895 9.1302 9.1302 10.2233 10.2233 10.7124 10.7124 k = 0.6071-0.0619 0.4374 ( 5447 PWs) bands (ev): -21.6788 -21.6788 -20.7402 -20.7402 -20.7341 -20.7341 -15.5086 -15.5086 -15.5082 -15.5082 -12.5347 -12.5347 -12.5284 -12.5284 -12.5280 -12.5280 -6.4730 -6.4730 -5.8986 -5.8986 -5.7180 -5.7180 -5.4395 -5.4395 -5.2364 -5.2364 -4.7341 -4.7341 -4.6777 -4.6777 -4.5304 -4.5304 -4.5154 -4.5154 -1.8261 -1.8261 5.2834 5.2834 6.3188 6.3188 6.7955 6.7955 8.5885 8.5885 9.1404 9.1404 10.2112 10.2112 10.6791 10.6791 k = 0.5982-0.0567 0.4520 ( 5449 PWs) bands (ev): -21.6788 -21.6788 -20.7401 -20.7401 -20.7342 -20.7342 -15.5086 -15.5086 -15.5082 -15.5082 -12.5347 -12.5347 -12.5284 -12.5284 -12.5280 -12.5280 -6.4730 -6.4730 -5.8984 -5.8984 -5.7192 -5.7192 -5.4379 -5.4379 -5.2370 -5.2370 -4.7332 -4.7332 -4.6786 -4.6786 -4.5303 -4.5303 -4.5154 -4.5154 -1.8259 -1.8259 5.2848 5.2848 6.3192 6.3192 6.7911 6.7911 8.5869 8.5869 9.1572 9.1572 10.1915 10.1915 10.6417 10.6417 k = 0.5893-0.0515 0.4666 ( 5441 PWs) bands (ev): -21.6788 -21.6788 -20.7400 -20.7400 -20.7343 -20.7343 -15.5086 -15.5086 -15.5083 -15.5083 -12.5347 -12.5347 -12.5284 -12.5284 -12.5280 -12.5280 -6.4731 -6.4731 -5.8982 -5.8982 -5.7208 -5.7208 -5.4358 -5.4358 -5.2379 -5.2379 -4.7320 -4.7320 -4.6799 -4.6799 -4.5303 -4.5303 -4.5154 -4.5154 -1.8256 -1.8256 5.2868 5.2868 6.3198 6.3198 6.7851 6.7851 8.5846 8.5846 9.1805 9.1805 10.1647 10.1647 10.6053 10.6053 k = 0.5804-0.0464 0.4811 ( 5443 PWs) bands (ev): -21.6788 -21.6788 -20.7399 -20.7399 -20.7345 -20.7345 -15.5086 -15.5086 -15.5083 -15.5083 -12.5346 -12.5346 -12.5284 -12.5284 -12.5280 -12.5280 -6.4731 -6.4731 -5.8979 -5.8979 -5.7228 -5.7228 -5.4333 -5.4333 -5.2389 -5.2389 -4.7304 -4.7304 -4.6815 -4.6815 -4.5302 -4.5302 -4.5155 -4.5155 -1.8253 -1.8253 5.2892 5.2892 6.3204 6.3204 6.7780 6.7780 8.5816 8.5816 9.2098 9.2098 10.1315 10.1315 10.5719 10.5719 k = 0.5714-0.0412 0.4957 ( 5437 PWs) bands (ev): -21.6788 -21.6788 -20.7397 -20.7397 -20.7347 -20.7347 -15.5086 -15.5086 -15.5083 -15.5083 -12.5346 -12.5346 -12.5284 -12.5284 -12.5280 -12.5280 -6.4732 -6.4732 -5.8975 -5.8975 -5.7250 -5.7250 -5.4305 -5.4305 -5.2401 -5.2401 -4.7285 -4.7285 -4.6834 -4.6834 -4.5300 -4.5300 -4.5156 -4.5156 -1.8249 -1.8249 5.2919 5.2919 6.3212 6.3212 6.7701 6.7701 8.5781 8.5781 9.2447 9.2447 10.0930 10.0930 10.5422 10.5422 k = 0.5625-0.0361 0.5103 ( 5445 PWs) bands (ev): -21.6787 -21.6787 -20.7395 -20.7395 -20.7349 -20.7349 -15.5086 -15.5086 -15.5083 -15.5083 -12.5346 -12.5346 -12.5284 -12.5284 -12.5280 -12.5280 -6.4732 -6.4732 -5.8971 -5.8971 -5.7273 -5.7273 -5.4275 -5.4275 -5.2413 -5.2413 -4.7264 -4.7264 -4.6855 -4.6855 -4.5298 -4.5298 -4.5157 -4.5157 -1.8244 -1.8244 5.2949 5.2949 6.3219 6.3219 6.7617 6.7617 8.5739 8.5739 9.2846 9.2846 10.0499 10.0499 10.5169 10.5169 k = 0.5536-0.0309 0.5249 ( 5445 PWs) bands (ev): -21.6787 -21.6787 -20.7393 -20.7393 -20.7352 -20.7352 -15.5085 -15.5085 -15.5083 -15.5083 -12.5346 -12.5346 -12.5284 -12.5284 -12.5281 -12.5281 -6.4733 -6.4733 -5.8968 -5.8968 -5.7296 -5.7296 -5.4245 -5.4245 -5.2425 -5.2425 -4.7240 -4.7240 -4.6880 -4.6880 -4.5295 -4.5295 -4.5159 -4.5159 -1.8240 -1.8240 5.2980 5.2980 6.3226 6.3226 6.7533 6.7533 8.5694 8.5694 9.3288 9.3288 10.0033 10.0033 10.4962 10.4962 k = 0.5446-0.0258 0.5395 ( 5449 PWs) bands (ev): -21.6787 -21.6787 -20.7390 -20.7390 -20.7355 -20.7355 -15.5085 -15.5085 -15.5083 -15.5083 -12.5346 -12.5346 -12.5284 -12.5284 -12.5281 -12.5281 -6.4734 -6.4734 -5.8964 -5.8964 -5.7318 -5.7318 -5.4217 -5.4217 -5.2437 -5.2437 -4.7214 -4.7214 -4.6906 -4.6906 -4.5291 -4.5291 -4.5162 -4.5162 -1.8235 -1.8235 5.3011 5.3011 6.3233 6.3233 6.7453 6.7453 8.5648 8.5648 9.3765 9.3765 9.9542 9.9542 10.4801 10.4801 k = 0.5357-0.0206 0.5541 ( 5447 PWs) bands (ev): -21.6787 -21.6787 -20.7387 -20.7387 -20.7358 -20.7358 -15.5085 -15.5085 -15.5083 -15.5083 -12.5346 -12.5346 -12.5284 -12.5284 -12.5281 -12.5281 -6.4734 -6.4734 -5.8961 -5.8961 -5.7338 -5.7338 -5.4191 -5.4191 -5.2448 -5.2448 -4.7186 -4.7186 -4.6935 -4.6935 -4.5287 -4.5287 -4.5165 -4.5165 -1.8231 -1.8231 5.3040 5.3040 6.3238 6.3238 6.7380 6.7380 8.5603 8.5603 9.4267 9.4267 9.9033 9.9033 10.4684 10.4684 k = 0.5268-0.0155 0.5686 ( 5452 PWs) bands (ev): -21.6787 -21.6787 -20.7384 -20.7384 -20.7361 -20.7361 -15.5085 -15.5085 -15.5083 -15.5083 -12.5346 -12.5346 -12.5284 -12.5284 -12.5281 -12.5281 -6.4735 -6.4735 -5.8959 -5.8959 -5.7355 -5.7355 -5.4170 -5.4170 -5.2456 -5.2456 -4.7157 -4.7157 -4.6965 -4.6965 -4.5282 -4.5282 -4.5169 -4.5169 -1.8228 -1.8228 5.3066 5.3066 6.3242 6.3242 6.7318 6.7318 8.5561 8.5561 9.4780 9.4780 9.8521 9.8521 10.4608 10.4608 k = 0.5179-0.0103 0.5832 ( 5448 PWs) bands (ev): -21.6787 -21.6787 -20.7380 -20.7380 -20.7365 -20.7365 -15.5085 -15.5085 -15.5083 -15.5083 -12.5346 -12.5346 -12.5283 -12.5283 -12.5281 -12.5281 -6.4735 -6.4735 -5.8957 -5.8957 -5.7368 -5.7368 -5.4153 -5.4153 -5.2463 -5.2463 -4.7127 -4.7127 -4.6996 -4.6996 -4.5278 -4.5278 -4.5173 -4.5173 -1.8225 -1.8225 5.3086 5.3086 6.3245 6.3245 6.7271 6.7271 8.5528 8.5528 9.5281 9.5281 9.8026 9.8026 10.4565 10.4565 k = 0.5089-0.0052 0.5978 ( 5440 PWs) bands (ev): -21.6786 -21.6786 -20.7377 -20.7377 -20.7369 -20.7369 -15.5085 -15.5085 -15.5083 -15.5083 -12.5346 -12.5346 -12.5283 -12.5283 -12.5281 -12.5281 -6.4735 -6.4735 -5.8955 -5.8955 -5.7376 -5.7376 -5.4143 -5.4143 -5.2467 -5.2467 -4.7097 -4.7097 -4.7026 -4.7026 -4.5274 -4.5274 -4.5176 -4.5176 -1.8223 -1.8223 5.3099 5.3099 6.3247 6.3247 6.7241 6.7241 8.5505 8.5505 9.5710 9.5710 9.7602 9.7602 10.4547 10.4547 k = 0.5000 0.0000 0.6124 ( 5440 PWs) bands (ev): -21.6786 -21.6786 -20.7373 -20.7373 -20.7373 -20.7373 -15.5085 -15.5085 -15.5083 -15.5083 -12.5346 -12.5346 -12.5283 -12.5283 -12.5281 -12.5281 -6.4736 -6.4736 -5.8955 -5.8955 -5.7379 -5.7379 -5.4140 -5.4140 -5.2468 -5.2468 -4.7075 -4.7075 -4.7048 -4.7048 -4.5272 -4.5272 -4.5177 -4.5177 -1.8222 -1.8222 5.3104 5.3104 6.3247 6.3247 6.7231 6.7231 8.5496 8.5496 9.5908 9.5908 9.7408 9.7408 10.4544 10.4544 k = 0.5000 0.0000 0.6124 ( 5440 PWs) bands (ev): -21.6786 -21.6786 -20.7373 -20.7373 -20.7373 -20.7373 -15.5085 -15.5085 -15.5083 -15.5083 -12.5346 -12.5346 -12.5283 -12.5283 -12.5281 -12.5281 -6.4736 -6.4736 -5.8955 -5.8955 -5.7379 -5.7379 -5.4140 -5.4140 -5.2468 -5.2468 -4.7075 -4.7075 -4.7048 -4.7048 -4.5272 -4.5272 -4.5177 -4.5177 -1.8222 -1.8222 5.3104 5.3104 6.3247 6.3247 6.7231 6.7231 8.5496 8.5496 9.5908 9.5908 9.7408 9.7408 10.4544 10.4544 k = 0.5000 0.0107 0.5973 ( 5440 PWs) bands (ev): -21.6787 -21.6787 -20.7373 -20.7373 -20.7373 -20.7373 -15.5085 -15.5085 -15.5083 -15.5083 -12.5346 -12.5346 -12.5283 -12.5283 -12.5281 -12.5281 -6.4735 -6.4735 -5.8953 -5.8953 -5.7379 -5.7379 -5.4140 -5.4140 -5.2469 -5.2469 -4.7081 -4.7081 -4.7041 -4.7041 -4.5277 -4.5277 -4.5175 -4.5175 -1.8223 -1.8223 5.3100 5.3100 6.3239 6.3239 6.7228 6.7228 8.5528 8.5528 9.5918 9.5918 9.7419 9.7419 10.4532 10.4532 k = 0.5000 0.0214 0.5821 ( 5440 PWs) bands (ev): -21.6787 -21.6787 -20.7373 -20.7373 -20.7372 -20.7372 -15.5085 -15.5085 -15.5083 -15.5083 -12.5346 -12.5346 -12.5283 -12.5283 -12.5281 -12.5281 -6.4735 -6.4735 -5.8946 -5.8946 -5.7379 -5.7379 -5.4140 -5.4140 -5.2472 -5.2472 -4.7091 -4.7091 -4.7028 -4.7028 -4.5290 -4.5290 -4.5169 -4.5169 -1.8227 -1.8227 5.3089 5.3089 6.3212 6.3212 6.7220 6.7220 8.5621 8.5621 9.5945 9.5945 9.7456 9.7456 10.4497 10.4497 k = 0.5000 0.0321 0.5670 ( 5452 PWs) bands (ev): -21.6787 -21.6787 -20.7373 -20.7373 -20.7372 -20.7372 -15.5085 -15.5085 -15.5083 -15.5083 -12.5346 -12.5346 -12.5283 -12.5283 -12.5281 -12.5281 -6.4734 -6.4734 -5.8934 -5.8934 -5.7380 -5.7380 -5.4139 -5.4139 -5.2477 -5.2477 -4.7100 -4.7100 -4.7013 -4.7013 -4.5309 -4.5309 -4.5161 -4.5161 -1.8234 -1.8234 5.3070 5.3070 6.3170 6.3170 6.7206 6.7206 8.5775 8.5775 9.5983 9.5983 9.7523 9.7523 10.4437 10.4437 k = 0.5000 0.0428 0.5519 ( 5450 PWs) bands (ev): -21.6788 -21.6788 -20.7373 -20.7373 -20.7371 -20.7371 -15.5085 -15.5085 -15.5083 -15.5083 -12.5346 -12.5346 -12.5283 -12.5283 -12.5281 -12.5281 -6.4733 -6.4733 -5.8918 -5.8918 -5.7380 -5.7380 -5.4140 -5.4140 -5.2483 -5.2483 -4.7109 -4.7109 -4.6996 -4.6996 -4.5333 -4.5333 -4.5152 -4.5152 -1.8242 -1.8242 5.3043 5.3043 6.3113 6.3113 6.7188 6.7188 8.5989 8.5989 9.6025 9.6025 9.7627 9.7627 10.4356 10.4356 k = 0.5000 0.0535 0.5368 ( 5458 PWs) bands (ev): -21.6788 -21.6788 -20.7373 -20.7373 -20.7370 -20.7370 -15.5085 -15.5085 -15.5083 -15.5083 -12.5347 -12.5347 -12.5284 -12.5284 -12.5281 -12.5281 -6.4732 -6.4732 -5.8897 -5.8897 -5.7379 -5.7379 -5.4143 -5.4143 -5.2489 -5.2489 -4.7116 -4.7116 -4.6979 -4.6979 -4.5361 -4.5361 -4.5143 -4.5143 -1.8253 -1.8253 5.3006 5.3006 6.3043 6.3043 6.7168 6.7168 8.6260 8.6260 9.6060 9.6060 9.7777 9.7777 10.4254 10.4254 k = 0.5000 0.0642 0.5217 ( 5454 PWs) bands (ev): -21.6789 -21.6789 -20.7373 -20.7373 -20.7369 -20.7369 -15.5086 -15.5086 -15.5083 -15.5083 -12.5347 -12.5347 -12.5284 -12.5284 -12.5281 -12.5281 -6.4730 -6.4730 -5.8873 -5.8873 -5.7378 -5.7378 -5.4148 -5.4148 -5.2496 -5.2496 -4.7121 -4.7121 -4.6962 -4.6962 -4.5393 -4.5393 -4.5135 -4.5135 -1.8266 -1.8266 5.2961 5.2961 6.2963 6.2963 6.7145 6.7145 8.6585 8.6585 9.6079 9.6079 9.7980 9.7980 10.4133 10.4133 k = 0.5000 0.0748 0.5065 ( 5450 PWs) bands (ev): -21.6790 -21.6790 -20.7373 -20.7373 -20.7368 -20.7368 -15.5086 -15.5086 -15.5083 -15.5083 -12.5347 -12.5347 -12.5284 -12.5284 -12.5281 -12.5281 -6.4728 -6.4728 -5.8845 -5.8845 -5.7375 -5.7375 -5.4156 -5.4156 -5.2501 -5.2501 -4.7123 -4.7123 -4.6944 -4.6944 -4.5429 -4.5429 -4.5127 -4.5127 -1.8281 -1.8281 5.2907 5.2907 6.2875 6.2875 6.7122 6.7122 8.6963 8.6963 9.6079 9.6079 9.8237 9.8237 10.3996 10.3996 k = 0.5000 0.0855 0.4914 ( 5446 PWs) bands (ev): -21.6791 -21.6791 -20.7374 -20.7374 -20.7367 -20.7367 -15.5086 -15.5086 -15.5083 -15.5083 -12.5347 -12.5347 -12.5284 -12.5284 -12.5281 -12.5281 -6.4726 -6.4726 -5.8814 -5.8814 -5.7370 -5.7370 -5.4169 -5.4169 -5.2505 -5.2505 -4.7124 -4.7124 -4.6927 -4.6927 -4.5469 -4.5469 -4.5120 -4.5120 -1.8297 -1.8297 5.2843 5.2843 6.2781 6.2781 6.7101 6.7101 8.7388 8.7388 9.6058 9.6058 9.8546 9.8546 10.3846 10.3846 k = 0.5000 0.0962 0.4763 ( 5440 PWs) bands (ev): -21.6792 -21.6792 -20.7374 -20.7374 -20.7365 -20.7365 -15.5086 -15.5086 -15.5083 -15.5083 -12.5347 -12.5347 -12.5284 -12.5284 -12.5282 -12.5282 -6.4724 -6.4724 -5.8781 -5.8781 -5.7362 -5.7362 -5.4188 -5.4188 -5.2506 -5.2506 -4.7122 -4.7122 -4.6909 -4.6909 -4.5512 -4.5512 -4.5113 -4.5113 -1.8315 -1.8315 5.2769 5.2769 6.2684 6.2684 6.7083 6.7083 8.7858 8.7858 9.6018 9.6018 9.8904 9.8904 10.3687 10.3687 k = 0.5000 0.1069 0.4612 ( 5444 PWs) bands (ev): -21.6793 -21.6793 -20.7374 -20.7374 -20.7364 -20.7364 -15.5086 -15.5086 -15.5083 -15.5083 -12.5348 -12.5348 -12.5284 -12.5284 -12.5282 -12.5282 -6.4722 -6.4722 -5.8746 -5.8746 -5.7351 -5.7351 -5.4213 -5.4213 -5.2504 -5.2504 -4.7117 -4.7117 -4.6892 -4.6892 -4.5558 -4.5558 -4.5106 -4.5106 -1.8334 -1.8334 5.2686 5.2686 6.2586 6.2586 6.7070 6.7070 8.8370 8.8370 9.5962 9.5962 9.9302 9.9302 10.3524 10.3524 k = 0.5000 0.1176 0.4460 ( 5446 PWs) bands (ev): -21.6794 -21.6794 -20.7374 -20.7374 -20.7362 -20.7362 -15.5086 -15.5086 -15.5083 -15.5083 -12.5348 -12.5348 -12.5284 -12.5284 -12.5282 -12.5282 -6.4720 -6.4720 -5.8710 -5.8710 -5.7335 -5.7335 -5.4246 -5.4246 -5.2499 -5.2499 -4.7109 -4.7109 -4.6876 -4.6876 -4.5608 -4.5608 -4.5100 -4.5100 -1.8353 -1.8353 5.2594 5.2594 6.2488 6.2488 6.7062 6.7062 8.8919 8.8919 9.5893 9.5893 9.9733 9.9733 10.3360 10.3360 k = 0.5000 0.1283 0.4309 ( 5438 PWs) bands (ev): -21.6796 -21.6796 -20.7374 -20.7374 -20.7361 -20.7361 -15.5087 -15.5087 -15.5083 -15.5083 -12.5348 -12.5348 -12.5284 -12.5284 -12.5282 -12.5282 -6.4718 -6.4718 -5.8674 -5.8674 -5.7315 -5.7315 -5.4287 -5.4287 -5.2489 -5.2489 -4.7099 -4.7099 -4.6860 -4.6860 -4.5660 -4.5660 -4.5095 -4.5095 -1.8373 -1.8373 5.2495 5.2495 6.2391 6.2391 6.7062 6.7062 8.9503 8.9503 9.5814 9.5814 10.0188 10.0188 10.3201 10.3201 k = 0.5000 0.1390 0.4158 ( 5434 PWs) bands (ev): -21.6797 -21.6797 -20.7374 -20.7374 -20.7359 -20.7359 -15.5087 -15.5087 -15.5083 -15.5083 -12.5349 -12.5349 -12.5284 -12.5284 -12.5282 -12.5282 -6.4716 -6.4716 -5.8638 -5.8638 -5.7288 -5.7288 -5.4336 -5.4336 -5.2476 -5.2476 -4.7086 -4.7086 -4.6845 -4.6845 -4.5715 -4.5715 -4.5090 -4.5090 -1.8393 -1.8393 5.2388 5.2388 6.2296 6.2296 6.7070 6.7070 9.0117 9.0117 9.5729 9.5729 10.0654 10.0654 10.3050 10.3050 k = 0.5000 0.1497 0.4007 ( 5436 PWs) bands (ev): -21.6798 -21.6798 -20.7375 -20.7375 -20.7357 -20.7357 -15.5087 -15.5087 -15.5083 -15.5083 -12.5349 -12.5349 -12.5284 -12.5284 -12.5283 -12.5283 -6.4713 -6.4713 -5.8603 -5.8603 -5.7256 -5.7256 -5.4392 -5.4392 -5.2459 -5.2459 -4.7070 -4.7070 -4.6830 -4.6830 -4.5772 -4.5772 -4.5086 -4.5086 -1.8413 -1.8413 5.2277 5.2277 6.2205 6.2205 6.7086 6.7086 9.0758 9.0758 9.5640 9.5640 10.1114 10.1114 10.2912 10.2912 k = 0.5000 0.1604 0.3856 ( 5452 PWs) bands (ev): -21.6800 -21.6800 -20.7375 -20.7375 -20.7356 -20.7356 -15.5087 -15.5087 -15.5083 -15.5083 -12.5349 -12.5349 -12.5284 -12.5284 -12.5283 -12.5283 -6.4712 -6.4712 -5.8571 -5.8571 -5.7217 -5.7217 -5.4456 -5.4456 -5.2438 -5.2438 -4.7051 -4.7051 -4.6816 -4.6816 -4.5832 -4.5832 -4.5082 -4.5082 -1.8432 -1.8432 5.2163 5.2163 6.2118 6.2118 6.7109 6.7109 9.1421 9.1421 9.5552 9.5552 10.1548 10.1548 10.2790 10.2790 k = 0.5000 0.1711 0.3704 ( 5454 PWs) bands (ev): -21.6801 -21.6801 -20.7375 -20.7375 -20.7354 -20.7354 -15.5088 -15.5088 -15.5083 -15.5083 -12.5350 -12.5350 -12.5284 -12.5284 -12.5283 -12.5283 -6.4710 -6.4710 -5.8542 -5.8542 -5.7172 -5.7172 -5.4527 -5.4527 -5.2416 -5.2416 -4.7029 -4.7029 -4.6803 -4.6803 -4.5893 -4.5893 -4.5079 -4.5079 -1.8451 -1.8451 5.2048 5.2048 6.2035 6.2035 6.7140 6.7140 9.2104 9.2104 9.5467 9.5467 10.1930 10.1930 10.2692 10.2692 k = 0.5000 0.1818 0.3553 ( 5452 PWs) bands (ev): -21.6802 -21.6802 -20.7375 -20.7375 -20.7352 -20.7352 -15.5088 -15.5088 -15.5082 -15.5082 -12.5350 -12.5350 -12.5284 -12.5284 -12.5283 -12.5283 -6.4708 -6.4708 -5.8515 -5.8515 -5.7120 -5.7120 -5.4603 -5.4603 -5.2391 -5.2391 -4.7005 -4.7005 -4.6791 -4.6791 -4.5955 -4.5955 -4.5076 -4.5076 -1.8469 -1.8469 5.1933 5.1933 6.1958 6.1958 6.7176 6.7176 9.2801 9.2801 9.5388 9.5388 10.2226 10.2226 10.2633 10.2633 k = 0.5000 0.1925 0.3402 ( 5448 PWs) bands (ev): -21.6803 -21.6803 -20.7376 -20.7376 -20.7351 -20.7351 -15.5088 -15.5088 -15.5082 -15.5082 -12.5350 -12.5350 -12.5284 -12.5284 -12.5283 -12.5283 -6.4706 -6.4706 -5.8492 -5.8492 -5.7062 -5.7062 -5.4683 -5.4683 -5.2366 -5.2366 -4.6977 -4.6977 -4.6780 -4.6780 -4.6018 -4.6018 -4.5073 -4.5073 -1.8485 -1.8485 5.1822 5.1822 6.1885 6.1885 6.7217 6.7217 9.3505 9.3505 9.5321 9.5321 10.2380 10.2380 10.2658 10.2658 k = 0.5000 0.2031 0.3251 ( 5448 PWs) bands (ev): -21.6804 -21.6804 -20.7376 -20.7376 -20.7350 -20.7350 -15.5088 -15.5088 -15.5082 -15.5082 -12.5351 -12.5351 -12.5284 -12.5284 -12.5283 -12.5283 -6.4705 -6.4705 -5.8472 -5.8472 -5.6999 -5.6999 -5.4766 -5.4766 -5.2341 -5.2341 -4.6947 -4.6947 -4.6770 -4.6770 -4.6081 -4.6081 -4.5071 -4.5071 -1.8501 -1.8501 5.1716 5.1716 6.1819 6.1819 6.7261 6.7261 9.4201 9.4201 9.5277 9.5277 10.2404 10.2404 10.2758 10.2758 k = 0.5000 0.2138 0.3100 ( 5448 PWs) bands (ev): -21.6805 -21.6805 -20.7376 -20.7376 -20.7348 -20.7348 -15.5088 -15.5088 -15.5082 -15.5082 -12.5351 -12.5351 -12.5284 -12.5284 -12.5283 -12.5283 -6.4704 -6.4704 -5.8455 -5.8455 -5.6932 -5.6932 -5.4851 -5.4851 -5.2316 -5.2316 -4.6913 -4.6913 -4.6761 -4.6761 -4.6144 -4.6144 -4.5070 -4.5070 -1.8515 -1.8515 5.1617 5.1617 6.1759 6.1759 6.7306 6.7306 9.4812 9.4812 9.5329 9.5329 10.2407 10.2407 10.2840 10.2840 k = 0.5000 0.2245 0.2948 ( 5448 PWs) bands (ev): -21.6806 -21.6806 -20.7376 -20.7376 -20.7347 -20.7347 -15.5088 -15.5088 -15.5082 -15.5082 -12.5351 -12.5351 -12.5284 -12.5284 -12.5284 -12.5284 -6.4703 -6.4703 -5.8441 -5.8441 -5.6864 -5.6864 -5.4935 -5.4935 -5.2293 -5.2293 -4.6878 -4.6878 -4.6754 -4.6754 -4.6206 -4.6206 -4.5069 -4.5069 -1.8527 -1.8527 5.1527 5.1527 6.1706 6.1706 6.7349 6.7349 9.5023 9.5023 9.5784 9.5784 10.2426 10.2426 10.2886 10.2886 k = 0.5000 0.2352 0.2797 ( 5450 PWs) bands (ev): -21.6807 -21.6807 -20.7376 -20.7376 -20.7346 -20.7346 -15.5088 -15.5088 -15.5082 -15.5082 -12.5351 -12.5351 -12.5284 -12.5284 -12.5284 -12.5284 -6.4702 -6.4702 -5.8430 -5.8430 -5.6797 -5.6797 -5.5016 -5.5016 -5.2273 -5.2273 -4.6840 -4.6840 -4.6747 -4.6747 -4.6267 -4.6267 -4.5068 -4.5068 -1.8538 -1.8538 5.1448 5.1448 6.1660 6.1660 6.7390 6.7390 9.5027 9.5027 9.6439 9.6439 10.2469 10.2469 10.2905 10.2905 k = 0.5000 0.2459 0.2646 ( 5460 PWs) bands (ev): -21.6808 -21.6808 -20.7376 -20.7376 -20.7345 -20.7345 -15.5089 -15.5089 -15.5082 -15.5082 -12.5352 -12.5352 -12.5284 -12.5284 -12.5284 -12.5284 -6.4701 -6.4701 -5.8421 -5.8421 -5.6733 -5.6733 -5.5090 -5.5090 -5.2255 -5.2255 -4.6801 -4.6801 -4.6741 -4.6741 -4.6326 -4.6326 -4.5067 -4.5067 -1.8547 -1.8547 5.1381 5.1381 6.1621 6.1621 6.7426 6.7426 9.5010 9.5010 9.7092 9.7092 10.2541 10.2541 10.2909 10.2909 k = 0.5000 0.2566 0.2495 ( 5448 PWs) bands (ev): -21.6808 -21.6808 -20.7376 -20.7376 -20.7345 -20.7345 -15.5089 -15.5089 -15.5082 -15.5082 -12.5352 -12.5352 -12.5284 -12.5284 -12.5284 -12.5284 -6.4700 -6.4700 -5.8415 -5.8415 -5.6677 -5.6677 -5.5155 -5.5155 -5.2240 -5.2240 -4.6762 -4.6762 -4.6736 -4.6736 -4.6382 -4.6382 -4.5066 -4.5066 -1.8554 -1.8554 5.1328 5.1328 6.1591 6.1591 6.7455 6.7455 9.4994 9.4994 9.7696 9.7696 10.2639 10.2639 10.2909 10.2909 k = 0.5000 0.2673 0.2344 ( 5454 PWs) bands (ev): -21.6809 -21.6809 -20.7376 -20.7376 -20.7344 -20.7344 -15.5089 -15.5089 -15.5082 -15.5082 -12.5352 -12.5352 -12.5284 -12.5284 -12.5284 -12.5284 -6.4700 -6.4700 -5.8410 -5.8410 -5.6632 -5.6632 -5.5205 -5.5205 -5.2230 -5.2230 -4.6737 -4.6737 -4.6719 -4.6719 -4.6432 -4.6432 -4.5066 -4.5066 -1.8559 -1.8559 5.1289 5.1289 6.1570 6.1570 6.7477 6.7477 9.4982 9.4982 9.8205 9.8205 10.2758 10.2758 10.2914 10.2914 k = 0.5000 0.2780 0.2192 ( 5450 PWs) bands (ev): -21.6809 -21.6809 -20.7376 -20.7376 -20.7344 -20.7344 -15.5089 -15.5089 -15.5082 -15.5082 -12.5352 -12.5352 -12.5284 -12.5284 -12.5284 -12.5284 -6.4700 -6.4700 -5.8408 -5.8408 -5.6603 -5.6603 -5.5238 -5.5238 -5.2223 -5.2223 -4.6734 -4.6734 -4.6689 -4.6689 -4.6470 -4.6470 -4.5066 -4.5066 -1.8562 -1.8562 5.1265 5.1265 6.1556 6.1556 6.7491 6.7491 9.4975 9.4975 9.8558 9.8558 10.2868 10.2868 10.2936 10.2936 k = 0.5000 0.2887 0.2041 ( 5444 PWs) bands (ev): -21.6809 -21.6809 -20.7376 -20.7376 -20.7344 -20.7344 -15.5089 -15.5089 -15.5082 -15.5082 -12.5352 -12.5352 -12.5284 -12.5284 -12.5284 -12.5284 -6.4700 -6.4700 -5.8407 -5.8407 -5.6593 -5.6593 -5.5249 -5.5249 -5.2221 -5.2221 -4.6733 -4.6733 -4.6676 -4.6676 -4.6486 -4.6486 -4.5066 -4.5066 -1.8563 -1.8563 5.1257 5.1257 6.1552 6.1552 6.7495 6.7495 9.4973 9.4973 9.8687 9.8687 10.2901 10.2901 10.2973 10.2973 k = 0.5000 0.2887 0.2041 ( 5444 PWs) bands (ev): -21.6809 -21.6809 -20.7376 -20.7376 -20.7344 -20.7344 -15.5089 -15.5089 -15.5082 -15.5082 -12.5352 -12.5352 -12.5284 -12.5284 -12.5284 -12.5284 -6.4700 -6.4700 -5.8407 -5.8407 -5.6593 -5.6593 -5.5249 -5.5249 -5.2221 -5.2221 -4.6733 -4.6733 -4.6676 -4.6676 -4.6486 -4.6486 -4.5066 -4.5066 -1.8563 -1.8563 5.1257 5.1257 6.1552 6.1552 6.7495 6.7495 9.4973 9.4973 9.8687 9.8687 10.2901 10.2901 10.2973 10.2973 k = 0.4946 0.2855 0.2219 ( 5452 PWs) bands (ev): -21.6809 -21.6809 -20.7376 -20.7376 -20.7344 -20.7344 -15.5089 -15.5089 -15.5082 -15.5082 -12.5352 -12.5352 -12.5284 -12.5284 -12.5284 -12.5284 -6.4700 -6.4700 -5.8408 -5.8408 -5.6603 -5.6603 -5.5238 -5.5238 -5.2224 -5.2224 -4.6734 -4.6734 -4.6689 -4.6689 -4.6470 -4.6470 -4.5066 -4.5066 -1.8562 -1.8562 5.1266 5.1266 6.1557 6.1557 6.7491 6.7491 9.4975 9.4975 9.8554 9.8554 10.2863 10.2863 10.2940 10.2940 k = 0.4891 0.2824 0.2396 ( 5449 PWs) bands (ev): -21.6809 -21.6809 -20.7376 -20.7376 -20.7344 -20.7344 -15.5089 -15.5089 -15.5082 -15.5082 -12.5352 -12.5352 -12.5284 -12.5284 -12.5284 -12.5284 -6.4700 -6.4700 -5.8411 -5.8411 -5.6633 -5.6633 -5.5204 -5.5204 -5.2230 -5.2230 -4.6737 -4.6737 -4.6720 -4.6720 -4.6430 -4.6430 -4.5066 -4.5066 -1.8559 -1.8559 5.1290 5.1290 6.1570 6.1570 6.7477 6.7477 9.4983 9.4983 9.8190 9.8190 10.2715 10.2715 10.2965 10.2965 k = 0.4837 0.2793 0.2574 ( 5451 PWs) bands (ev): -21.6808 -21.6808 -20.7376 -20.7376 -20.7345 -20.7345 -15.5089 -15.5089 -15.5082 -15.5082 -12.5352 -12.5352 -12.5284 -12.5284 -12.5284 -12.5284 -6.4701 -6.4701 -5.8415 -5.8415 -5.6679 -5.6679 -5.5152 -5.5152 -5.2241 -5.2241 -4.6764 -4.6764 -4.6736 -4.6736 -4.6379 -4.6379 -4.5066 -4.5066 -1.8554 -1.8554 5.1330 5.1330 6.1593 6.1593 6.7454 6.7454 9.4995 9.4995 9.7668 9.7668 10.2533 10.2533 10.3062 10.3062 k = 0.4783 0.2761 0.2751 ( 5449 PWs) bands (ev): -21.6808 -21.6808 -20.7376 -20.7376 -20.7345 -20.7345 -15.5089 -15.5089 -15.5082 -15.5082 -12.5352 -12.5352 -12.5284 -12.5284 -12.5284 -12.5284 -6.4701 -6.4701 -5.8422 -5.8422 -5.6737 -5.6737 -5.5085 -5.5085 -5.2256 -5.2256 -4.6804 -4.6804 -4.6741 -4.6741 -4.6322 -4.6322 -4.5067 -4.5067 -1.8546 -1.8546 5.1385 5.1385 6.1624 6.1624 6.7423 6.7423 9.5010 9.5010 9.7054 9.7054 10.2350 10.2350 10.3214 10.3214 k = 0.4728 0.2730 0.2929 ( 5453 PWs) bands (ev): -21.6807 -21.6807 -20.7376 -20.7376 -20.7346 -20.7346 -15.5088 -15.5088 -15.5082 -15.5082 -12.5351 -12.5351 -12.5284 -12.5284 -12.5284 -12.5284 -6.4702 -6.4702 -5.8431 -5.8431 -5.6802 -5.6802 -5.5009 -5.5009 -5.2274 -5.2274 -4.6844 -4.6844 -4.6747 -4.6747 -4.6262 -4.6262 -4.5068 -4.5068 -1.8537 -1.8537 5.1454 5.1454 6.1663 6.1663 6.7387 6.7387 9.5019 9.5019 9.6396 9.6396 10.2178 10.2178 10.3404 10.3404 k = 0.4674 0.2698 0.3106 ( 5457 PWs) bands (ev): -21.6806 -21.6806 -20.7376 -20.7376 -20.7347 -20.7347 -15.5088 -15.5088 -15.5082 -15.5082 -12.5351 -12.5351 -12.5284 -12.5284 -12.5283 -12.5283 -6.4703 -6.4703 -5.8442 -5.8442 -5.6871 -5.6871 -5.4927 -5.4927 -5.2295 -5.2295 -4.6883 -4.6883 -4.6753 -4.6753 -4.6200 -4.6200 -4.5069 -4.5069 -1.8526 -1.8526 5.1535 5.1535 6.1711 6.1711 6.7345 6.7345 9.4982 9.4982 9.5761 9.5761 10.2022 10.2022 10.3617 10.3617 k = 0.4620 0.2667 0.3284 ( 5451 PWs) bands (ev): -21.6805 -21.6805 -20.7376 -20.7376 -20.7348 -20.7348 -15.5088 -15.5088 -15.5082 -15.5082 -12.5351 -12.5351 -12.5284 -12.5284 -12.5283 -12.5283 -6.4704 -6.4704 -5.8457 -5.8457 -5.6939 -5.6939 -5.4842 -5.4842 -5.2319 -5.2319 -4.6920 -4.6920 -4.6759 -4.6759 -4.6137 -4.6137 -4.5070 -4.5070 -1.8513 -1.8513 5.1628 5.1628 6.1765 6.1765 6.7302 6.7302 9.4681 9.4681 9.5377 9.5377 10.1884 10.1884 10.3830 10.3830 k = 0.4565 0.2636 0.3461 ( 5445 PWs) bands (ev): -21.6804 -21.6804 -20.7376 -20.7376 -20.7350 -20.7350 -15.5088 -15.5088 -15.5082 -15.5082 -12.5351 -12.5351 -12.5284 -12.5284 -12.5283 -12.5283 -6.4705 -6.4705 -5.8475 -5.8475 -5.7006 -5.7006 -5.4757 -5.4757 -5.2343 -5.2343 -4.6956 -4.6956 -4.6767 -4.6767 -4.6073 -4.6073 -4.5072 -4.5072 -1.8499 -1.8499 5.1729 5.1729 6.1827 6.1827 6.7258 6.7258 9.4053 9.4053 9.5315 9.5315 10.1765 10.1765 10.4018 10.4018 k = 0.4511 0.2604 0.3639 ( 5443 PWs) bands (ev): -21.6803 -21.6803 -20.7376 -20.7376 -20.7351 -20.7351 -15.5088 -15.5088 -15.5082 -15.5082 -12.5350 -12.5350 -12.5284 -12.5284 -12.5283 -12.5283 -6.4707 -6.4707 -5.8496 -5.8496 -5.7068 -5.7068 -5.4674 -5.4674 -5.2368 -5.2368 -4.6989 -4.6989 -4.6774 -4.6774 -4.6008 -4.6008 -4.5074 -4.5074 -1.8483 -1.8483 5.1838 5.1838 6.1895 6.1895 6.7217 6.7217 9.3347 9.3347 9.5323 9.5323 10.1669 10.1669 10.4147 10.4147 k = 0.4457 0.2573 0.3816 ( 5443 PWs) bands (ev): -21.6802 -21.6802 -20.7376 -20.7376 -20.7352 -20.7352 -15.5088 -15.5088 -15.5082 -15.5082 -12.5350 -12.5350 -12.5284 -12.5284 -12.5283 -12.5283 -6.4708 -6.4708 -5.8521 -5.8521 -5.7124 -5.7124 -5.4595 -5.4595 -5.2393 -5.2393 -4.7021 -4.7021 -4.6781 -4.6781 -4.5944 -4.5944 -4.5076 -4.5076 -1.8466 -1.8466 5.1951 5.1951 6.1969 6.1969 6.7181 6.7181 9.2631 9.2631 9.5329 9.5329 10.1595 10.1595 10.4196 10.4196 k = 0.4402 0.2542 0.3994 ( 5440 PWs) bands (ev): -21.6801 -21.6801 -20.7376 -20.7376 -20.7354 -20.7354 -15.5087 -15.5087 -15.5083 -15.5083 -12.5350 -12.5350 -12.5284 -12.5284 -12.5283 -12.5283 -6.4710 -6.4710 -5.8550 -5.8550 -5.7173 -5.7173 -5.4522 -5.4522 -5.2415 -5.2415 -4.7051 -4.7051 -4.6788 -4.6788 -4.5881 -4.5881 -4.5079 -4.5079 -1.8448 -1.8448 5.2066 5.2066 6.2049 6.2049 6.7152 6.7152 9.1920 9.1920 9.5307 9.5307 10.1545 10.1545 10.4173 10.4173 k = 0.4348 0.2510 0.4171 ( 5440 PWs) bands (ev): -21.6799 -21.6799 -20.7376 -20.7376 -20.7355 -20.7355 -15.5087 -15.5087 -15.5083 -15.5083 -12.5349 -12.5349 -12.5284 -12.5284 -12.5283 -12.5283 -6.4712 -6.4712 -5.8582 -5.8582 -5.7214 -5.7214 -5.4457 -5.4457 -5.2435 -5.2435 -4.7080 -4.7080 -4.6795 -4.6795 -4.5819 -4.5819 -4.5083 -4.5083 -1.8429 -1.8429 5.2182 5.2182 6.2133 6.2133 6.7134 6.7134 9.1224 9.1224 9.5239 9.5239 10.1519 10.1519 10.4129 10.4129 k = 0.4293 0.2479 0.4349 ( 5441 PWs) bands (ev): -21.6798 -21.6798 -20.7377 -20.7377 -20.7355 -20.7355 -15.5087 -15.5087 -15.5083 -15.5083 -12.5349 -12.5349 -12.5284 -12.5284 -12.5282 -12.5282 -6.4714 -6.4714 -5.8618 -5.8618 -5.7246 -5.7246 -5.4401 -5.4401 -5.2451 -5.2451 -4.7107 -4.7107 -4.6800 -4.6800 -4.5758 -4.5758 -4.5087 -4.5087 -1.8410 -1.8410 5.2295 5.2295 6.2221 6.2221 6.7128 6.7128 9.0547 9.0547 9.5112 9.5112 10.1518 10.1518 10.4123 10.4123 k = 0.4239 0.2447 0.4526 ( 5445 PWs) bands (ev): -21.6797 -21.6797 -20.7378 -20.7378 -20.7356 -20.7356 -15.5087 -15.5087 -15.5083 -15.5083 -12.5349 -12.5349 -12.5284 -12.5284 -12.5282 -12.5282 -6.4715 -6.4715 -5.8656 -5.8656 -5.7270 -5.7270 -5.4355 -5.4355 -5.2462 -5.2462 -4.7134 -4.7134 -4.6805 -4.6805 -4.5699 -4.5699 -4.5092 -4.5092 -1.8390 -1.8390 5.2402 5.2402 6.2314 6.2314 6.7137 6.7137 8.9895 8.9895 9.4917 9.4917 10.1540 10.1540 10.4198 10.4198 k = 0.4185 0.2416 0.4704 ( 5439 PWs) bands (ev): -21.6795 -21.6795 -20.7380 -20.7380 -20.7356 -20.7356 -15.5087 -15.5087 -15.5083 -15.5083 -12.5348 -12.5348 -12.5284 -12.5284 -12.5282 -12.5282 -6.4717 -6.4717 -5.8696 -5.8696 -5.7286 -5.7286 -5.4320 -5.4320 -5.2468 -5.2468 -4.7160 -4.7160 -4.6808 -4.6808 -4.5642 -4.5642 -4.5098 -4.5098 -1.8371 -1.8371 5.2503 5.2503 6.2409 6.2409 6.7162 6.7162 8.9273 8.9273 9.4655 9.4655 10.1583 10.1583 10.4376 10.4376 k = 0.4130 0.2385 0.4881 ( 5441 PWs) bands (ev): -21.6794 -21.6794 -20.7382 -20.7382 -20.7355 -20.7355 -15.5086 -15.5086 -15.5083 -15.5083 -12.5348 -12.5348 -12.5284 -12.5284 -12.5282 -12.5282 -6.4719 -6.4719 -5.8737 -5.8737 -5.7294 -5.7294 -5.4297 -5.4297 -5.2467 -5.2467 -4.7186 -4.7186 -4.6809 -4.6809 -4.5588 -4.5588 -4.5104 -4.5104 -1.8352 -1.8352 5.2593 5.2593 6.2507 6.2507 6.7204 6.7204 8.8685 8.8685 9.4330 9.4330 10.1646 10.1646 10.4659 10.4659 k = 0.4076 0.2353 0.5059 ( 5439 PWs) bands (ev): -21.6793 -21.6793 -20.7384 -20.7384 -20.7354 -20.7354 -15.5086 -15.5086 -15.5083 -15.5083 -12.5348 -12.5348 -12.5284 -12.5284 -12.5282 -12.5282 -6.4721 -6.4721 -5.8779 -5.8779 -5.7294 -5.7294 -5.4285 -5.4285 -5.2461 -5.2461 -4.7211 -4.7211 -4.6809 -4.6809 -4.5536 -4.5536 -4.5111 -4.5111 -1.8334 -1.8334 5.2671 5.2671 6.2607 6.2607 6.7265 6.7265 8.8135 8.8135 9.3953 9.3953 10.1726 10.1726 10.5039 10.5039 k = 0.4022 0.2322 0.5236 ( 5447 PWs) bands (ev): -21.6792 -21.6792 -20.7387 -20.7387 -20.7353 -20.7353 -15.5086 -15.5086 -15.5083 -15.5083 -12.5347 -12.5347 -12.5284 -12.5284 -12.5281 -12.5281 -6.4723 -6.4723 -5.8820 -5.8820 -5.7288 -5.7288 -5.4285 -5.4285 -5.2450 -5.2450 -4.7236 -4.7236 -4.6807 -4.6807 -4.5487 -4.5487 -4.5119 -4.5119 -1.8317 -1.8317 5.2737 5.2737 6.2707 6.2707 6.7344 6.7344 8.7630 8.7630 9.3538 9.3538 10.1819 10.1819 10.5494 10.5494 k = 0.3967 0.2291 0.5414 ( 5451 PWs) bands (ev): -21.6791 -21.6791 -20.7390 -20.7390 -20.7351 -20.7351 -15.5086 -15.5086 -15.5083 -15.5083 -12.5347 -12.5347 -12.5284 -12.5284 -12.5281 -12.5281 -6.4725 -6.4725 -5.8859 -5.8859 -5.7275 -5.7275 -5.4294 -5.4294 -5.2435 -5.2435 -4.7260 -4.7260 -4.6803 -4.6803 -4.5441 -4.5441 -4.5127 -4.5127 -1.8302 -1.8302 5.2787 5.2787 6.2808 6.2808 6.7441 6.7441 8.7172 8.7172 9.3096 9.3096 10.1922 10.1922 10.5996 10.5996 k = 0.3913 0.2259 0.5591 ( 5443 PWs) bands (ev): -21.6790 -21.6790 -20.7393 -20.7393 -20.7349 -20.7349 -15.5086 -15.5086 -15.5083 -15.5083 -12.5347 -12.5347 -12.5284 -12.5284 -12.5281 -12.5281 -6.4726 -6.4726 -5.8896 -5.8896 -5.7257 -5.7257 -5.4313 -5.4313 -5.2417 -5.2417 -4.7284 -4.7284 -4.6797 -4.6797 -4.5398 -4.5398 -4.5136 -4.5136 -1.8288 -1.8288 5.2821 5.2821 6.2907 6.2907 6.7555 6.7555 8.6766 8.6766 9.2639 9.2639 10.2027 10.2027 10.6501 10.6501 k = 0.3859 0.2228 0.5769 ( 5451 PWs) bands (ev): -21.6789 -21.6789 -20.7396 -20.7396 -20.7346 -20.7346 -15.5086 -15.5086 -15.5083 -15.5083 -12.5347 -12.5347 -12.5284 -12.5284 -12.5281 -12.5281 -6.4728 -6.4728 -5.8930 -5.8930 -5.7232 -5.7232 -5.4339 -5.4339 -5.2397 -5.2397 -4.7306 -4.7306 -4.6790 -4.6790 -4.5360 -4.5360 -4.5144 -4.5144 -1.8277 -1.8277 5.2839 5.2839 6.3004 6.3004 6.7686 6.7686 8.6416 8.6416 9.2177 9.2177 10.2128 10.2128 10.6941 10.6941 k = 0.3804 0.2196 0.5946 ( 5450 PWs) bands (ev): -21.6789 -21.6789 -20.7399 -20.7399 -20.7343 -20.7343 -15.5086 -15.5086 -15.5083 -15.5083 -12.5347 -12.5347 -12.5284 -12.5284 -12.5280 -12.5280 -6.4729 -6.4729 -5.8961 -5.8961 -5.7203 -5.7203 -5.4371 -5.4371 -5.2377 -5.2377 -4.7328 -4.7328 -4.6781 -4.6781 -4.5328 -4.5328 -4.5151 -4.5151 -1.8269 -1.8269 5.2839 5.2839 6.3097 6.3097 6.7833 6.7833 8.6126 8.6126 9.1717 9.1717 10.2214 10.2214 10.7220 10.7220 k = 0.3750 0.2165 0.6124 ( 5452 PWs) bands (ev): -21.6788 -21.6788 -20.7403 -20.7403 -20.7340 -20.7340 -15.5086 -15.5086 -15.5082 -15.5082 -12.5347 -12.5347 -12.5284 -12.5284 -12.5280 -12.5280 -6.4729 -6.4729 -5.8988 -5.8988 -5.7169 -5.7169 -5.4408 -5.4408 -5.2358 -5.2358 -4.7348 -4.7348 -4.6770 -4.6770 -4.5304 -4.5304 -4.5154 -4.5154 -1.8263 -1.8263 5.2822 5.2822 6.3185 6.3185 6.7993 6.7993 8.5898 8.5898 9.1268 9.1268 10.2274 10.2274 10.7281 10.7281 k = 0.6250-0.0722 0.4082 ( 5452 PWs) bands (ev): -21.6788 -21.6788 -20.7403 -20.7403 -20.7340 -20.7340 -15.5086 -15.5086 -15.5082 -15.5082 -12.5347 -12.5347 -12.5284 -12.5284 -12.5280 -12.5280 -6.4729 -6.4729 -5.8988 -5.8988 -5.7169 -5.7169 -5.4408 -5.4408 -5.2358 -5.2358 -4.7348 -4.7348 -4.6770 -4.6770 -4.5304 -4.5304 -4.5154 -4.5154 -1.8263 -1.8263 5.2822 5.2822 6.3185 6.3185 6.7993 6.7993 8.5898 8.5898 9.1268 9.1268 10.2274 10.2274 10.7281 10.7281 k = 0.6161-0.0876 0.4082 ( 5444 PWs) bands (ev): -21.6788 -21.6788 -20.7408 -20.7408 -20.7335 -20.7335 -15.5086 -15.5086 -15.5082 -15.5082 -12.5347 -12.5347 -12.5284 -12.5284 -12.5280 -12.5280 -6.4731 -6.4731 -5.9028 -5.9028 -5.7107 -5.7107 -5.4475 -5.4475 -5.2329 -5.2329 -4.7380 -4.7380 -4.6751 -4.6751 -4.5276 -4.5276 -4.5152 -4.5152 -1.8257 -1.8257 5.2775 5.2775 6.3330 6.3330 6.8275 6.8275 8.5584 8.5584 9.0540 9.0540 10.2347 10.2347 10.7183 10.7183 k = 0.6071-0.1031 0.4082 ( 5448 PWs) bands (ev): -21.6788 -21.6788 -20.7414 -20.7414 -20.7331 -20.7331 -15.5086 -15.5086 -15.5082 -15.5082 -12.5346 -12.5346 -12.5284 -12.5284 -12.5280 -12.5280 -6.4732 -6.4732 -5.9065 -5.9065 -5.7039 -5.7039 -5.4549 -5.4549 -5.2301 -5.2301 -4.7412 -4.7412 -4.6732 -4.6732 -4.5252 -4.5252 -4.5146 -4.5146 -1.8253 -1.8253 5.2718 5.2718 6.3485 6.3485 6.8574 6.8574 8.5291 8.5291 8.9813 8.9813 10.2433 10.2433 10.7044 10.7044 k = 0.5982-0.1186 0.4082 ( 5442 PWs) bands (ev): -21.6787 -21.6787 -20.7419 -20.7419 -20.7326 -20.7326 -15.5086 -15.5086 -15.5082 -15.5082 -12.5346 -12.5346 -12.5285 -12.5285 -12.5279 -12.5279 -6.4732 -6.4732 -5.9100 -5.9100 -5.6966 -5.6966 -5.4630 -5.4630 -5.2273 -5.2273 -4.7443 -4.7443 -4.6712 -4.6712 -4.5233 -4.5233 -4.5137 -4.5137 -1.8251 -1.8251 5.2654 5.2654 6.3647 6.3647 6.8887 6.8887 8.5018 8.5018 8.9094 8.9094 10.2530 10.2530 10.6881 10.6881 k = 0.5893-0.1340 0.4082 ( 5442 PWs) bands (ev): -21.6787 -21.6787 -20.7423 -20.7423 -20.7322 -20.7322 -15.5086 -15.5086 -15.5082 -15.5082 -12.5346 -12.5346 -12.5285 -12.5285 -12.5279 -12.5279 -6.4733 -6.4733 -5.9132 -5.9132 -5.6889 -5.6889 -5.4716 -5.4716 -5.2245 -5.2245 -4.7472 -4.7472 -4.6693 -4.6693 -4.5219 -4.5219 -4.5126 -4.5126 -1.8250 -1.8250 5.2586 5.2586 6.3811 6.3811 6.9211 6.9211 8.4767 8.4767 8.8389 8.8389 10.2637 10.2637 10.6704 10.6704 k = 0.5804-0.1495 0.4082 ( 5452 PWs) bands (ev): -21.6787 -21.6787 -20.7427 -20.7427 -20.7318 -20.7318 -15.5086 -15.5086 -15.5082 -15.5082 -12.5346 -12.5346 -12.5285 -12.5285 -12.5279 -12.5279 -6.4734 -6.4734 -5.9161 -5.9161 -5.6807 -5.6807 -5.4806 -5.4806 -5.2219 -5.2219 -4.7501 -4.7501 -4.6674 -4.6674 -4.5206 -4.5206 -4.5113 -4.5113 -1.8250 -1.8250 5.2516 5.2516 6.3975 6.3975 6.9540 6.9540 8.4539 8.4539 8.7705 8.7705 10.2754 10.2754 10.6522 10.6522 k = 0.5714-0.1650 0.4082 ( 5444 PWs) bands (ev): -21.6787 -21.6787 -20.7431 -20.7431 -20.7314 -20.7314 -15.5086 -15.5086 -15.5082 -15.5082 -12.5346 -12.5346 -12.5285 -12.5285 -12.5279 -12.5279 -6.4734 -6.4734 -5.9187 -5.9187 -5.6722 -5.6722 -5.4900 -5.4900 -5.2195 -5.2195 -4.7527 -4.7527 -4.6657 -4.6657 -4.5196 -4.5196 -4.5101 -4.5101 -1.8251 -1.8251 5.2447 5.2447 6.4134 6.4134 6.9870 6.9870 8.4333 8.4333 8.7049 8.7049 10.2877 10.2877 10.6344 10.6344 k = 0.5625-0.1804 0.4082 ( 5452 PWs) bands (ev): -21.6787 -21.6787 -20.7434 -20.7434 -20.7311 -20.7311 -15.5086 -15.5086 -15.5082 -15.5082 -12.5346 -12.5346 -12.5285 -12.5285 -12.5279 -12.5279 -6.4734 -6.4734 -5.9210 -5.9210 -5.6634 -5.6634 -5.4997 -5.4997 -5.2172 -5.2172 -4.7551 -4.7551 -4.6641 -4.6641 -4.5187 -4.5187 -4.5089 -4.5089 -1.8252 -1.8252 5.2380 5.2380 6.4284 6.4284 7.0195 7.0195 8.4151 8.4151 8.6431 8.6431 10.3004 10.3004 10.6174 10.6174 k = 0.5536-0.1959 0.4082 ( 5446 PWs) bands (ev): -21.6787 -21.6787 -20.7437 -20.7437 -20.7308 -20.7308 -15.5086 -15.5086 -15.5082 -15.5082 -12.5346 -12.5346 -12.5285 -12.5285 -12.5278 -12.5278 -6.4735 -6.4735 -5.9231 -5.9231 -5.6544 -5.6544 -5.5096 -5.5096 -5.2152 -5.2152 -4.7572 -4.7572 -4.6627 -4.6627 -4.5179 -4.5179 -4.5079 -4.5079 -1.8254 -1.8254 5.2319 5.2319 6.4422 6.4422 7.0507 7.0507 8.3992 8.3992 8.5860 8.5860 10.3132 10.3132 10.6018 10.6018 k = 0.5446-0.2114 0.4082 ( 5448 PWs) bands (ev): -21.6787 -21.6787 -20.7440 -20.7440 -20.7306 -20.7306 -15.5086 -15.5086 -15.5082 -15.5082 -12.5346 -12.5346 -12.5285 -12.5285 -12.5278 -12.5278 -6.4735 -6.4735 -5.9248 -5.9248 -5.6454 -5.6454 -5.5194 -5.5194 -5.2134 -5.2134 -4.7591 -4.7591 -4.6614 -4.6614 -4.5172 -4.5172 -4.5070 -4.5070 -1.8256 -1.8256 5.2264 5.2264 6.4544 6.4544 7.0798 7.0798 8.3856 8.3856 8.5348 8.5348 10.3257 10.3257 10.5880 10.5880 k = 0.5357-0.2268 0.4082 ( 5454 PWs) bands (ev): -21.6786 -21.6786 -20.7442 -20.7442 -20.7304 -20.7304 -15.5086 -15.5086 -15.5082 -15.5082 -12.5346 -12.5346 -12.5285 -12.5285 -12.5278 -12.5278 -6.4735 -6.4735 -5.9262 -5.9262 -5.6365 -5.6365 -5.5289 -5.5289 -5.2119 -5.2119 -4.7606 -4.7606 -4.6604 -4.6604 -4.5165 -4.5165 -4.5063 -4.5063 -1.8257 -1.8257 5.2217 5.2217 6.4648 6.4648 7.1058 7.1058 8.3743 8.3743 8.4906 8.4906 10.3373 10.3373 10.5763 10.5763 k = 0.5268-0.2423 0.4082 ( 5454 PWs) bands (ev): -21.6786 -21.6786 -20.7443 -20.7443 -20.7302 -20.7302 -15.5086 -15.5086 -15.5082 -15.5082 -12.5346 -12.5346 -12.5285 -12.5285 -12.5278 -12.5278 -6.4735 -6.4735 -5.9273 -5.9273 -5.6281 -5.6281 -5.5379 -5.5379 -5.2107 -5.2107 -4.7619 -4.7619 -4.6596 -4.6596 -4.5160 -4.5160 -4.5058 -4.5058 -1.8259 -1.8259 5.2179 5.2179 6.4732 6.4732 7.1275 7.1275 8.3654 8.3654 8.4546 8.4546 10.3475 10.3475 10.5669 10.5669 k = 0.5179-0.2577 0.4082 ( 5442 PWs) bands (ev): -21.6786 -21.6786 -20.7444 -20.7444 -20.7301 -20.7301 -15.5086 -15.5086 -15.5082 -15.5082 -12.5346 -12.5346 -12.5285 -12.5285 -12.5278 -12.5278 -6.4735 -6.4735 -5.9280 -5.9280 -5.6208 -5.6208 -5.5456 -5.5456 -5.2098 -5.2098 -4.7628 -4.7628 -4.6590 -4.6590 -4.5156 -4.5156 -4.5054 -4.5054 -1.8260 -1.8260 5.2151 5.2151 6.4792 6.4792 7.1441 7.1441 8.3588 8.3588 8.4282 8.4282 10.3554 10.3554 10.5601 10.5601 k = 0.5089-0.2732 0.4082 ( 5434 PWs) bands (ev): -21.6786 -21.6786 -20.7445 -20.7445 -20.7300 -20.7300 -15.5086 -15.5086 -15.5081 -15.5081 -12.5346 -12.5346 -12.5285 -12.5285 -12.5278 -12.5278 -6.4735 -6.4735 -5.9285 -5.9285 -5.6155 -5.6155 -5.5512 -5.5512 -5.2093 -5.2093 -4.7633 -4.7633 -4.6587 -4.6587 -4.5153 -4.5153 -4.5052 -4.5052 -1.8261 -1.8261 5.2134 5.2134 6.4829 6.4829 7.1544 7.1544 8.3546 8.3546 8.4120 8.4120 10.3606 10.3606 10.5560 10.5560 k = 0.5000-0.2887 0.4082 ( 5434 PWs) bands (ev): -21.6786 -21.6786 -20.7445 -20.7445 -20.7300 -20.7300 -15.5086 -15.5086 -15.5081 -15.5081 -12.5346 -12.5346 -12.5285 -12.5285 -12.5278 -12.5278 -6.4735 -6.4735 -5.9286 -5.9286 -5.6135 -5.6135 -5.5533 -5.5533 -5.2091 -5.2091 -4.7635 -4.7635 -4.6585 -4.6585 -4.5152 -4.5152 -4.5051 -4.5051 -1.8261 -1.8261 5.2129 5.2129 6.4842 6.4842 7.1579 7.1579 8.3531 8.3531 8.4066 8.4066 10.3623 10.3623 10.5546 10.5546 Writing output data file Rb3Bi.save init_run : 0.55s CPU 0.77s WALL ( 1 calls) electrons : 155.58s CPU 157.58s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.05s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 155.58s CPU 157.57s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.12s CPU 0.20s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 254 calls) cegterg : 141.66s CPU 143.18s WALL ( 452 calls) Called by sum_band: Called by *egterg: h_psi : 95.16s CPU 96.52s WALL ( 6318 calls) s_psi : 4.43s CPU 4.45s WALL ( 6318 calls) g_psi : 0.23s CPU 0.22s WALL ( 5612 calls) cdiaghg : 38.48s CPU 38.84s WALL ( 5866 calls) cegterg:over : 5.20s CPU 5.33s WALL ( 5612 calls) cegterg:upda : 4.91s CPU 4.83s WALL ( 5612 calls) cegterg:last : 2.32s CPU 2.37s WALL ( 960 calls) cdiaghg:chol : 2.20s CPU 2.24s WALL ( 5866 calls) cdiaghg:inve : 1.54s CPU 1.44s WALL ( 5866 calls) cdiaghg:para : 2.15s CPU 2.26s WALL ( 11732 calls) Called by h_psi: h_psi:vloc : 85.44s CPU 86.74s WALL ( 6318 calls) h_psi:vnl : 9.51s CPU 9.56s WALL ( 6318 calls) add_vuspsi : 4.96s CPU 5.06s WALL ( 6318 calls) General routines calbec : 4.52s CPU 4.48s WALL ( 6318 calls) fft : 0.02s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 76.86s CPU 78.15s WALL ( 614880 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.14s CPU 0.19s WALL ( 508 calls) Parallel routines fft_scatter : 23.03s CPU 23.66s WALL ( 614903 calls) PWSCF : 2m50.62s CPU 3m 2.58s WALL This run was terminated on: 14:32:18 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=