Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:12:29 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: ./K3Sb.save/ file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 68 40 11 2250 1008 154 Max 69 41 12 2253 1029 157 Sum 2479 1459 421 81043 36661 5601 bravais-lattice index = 14 lattice parameter (alat) = 11.3487 a.u. unit-cell volume = 1033.5224 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.348670 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 K 9.00 39.09830 K( 1.00) Sb 5.00 121.76000 Sb( 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 0.0540541), 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 0.1486487), 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 0.6184211), wk = 0.0039370 k( 49) = ( 0.5000000 0.1315790 0.6315790), 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 0.1515152 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 0.6018519), 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 0.4836957 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 0.6086957), 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 0.6413044), 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: 81043 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 36661 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 272, 40) NL pseudopotentials 0.28 Mb ( 136, 136) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2253) G-vector shells 0.00 Mb ( 529) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 272, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.17 Mb ( 136, 2, 40) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./K3Sb.save/charge-density.dat Starting wfc are 56 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.4 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.4 secs Computing kpt #: 4 total cpu time spent up to now is 3.9 secs Computing kpt #: 5 total cpu time spent up to now is 4.3 secs Computing kpt #: 6 total cpu time spent up to now is 4.8 secs Computing kpt #: 7 total cpu time spent up to now is 5.2 secs Computing kpt #: 8 total cpu time spent up to now is 5.7 secs Computing kpt #: 9 total cpu time spent up to now is 6.1 secs Computing kpt #: 10 total cpu time spent up to now is 6.6 secs Computing kpt #: 11 total cpu time spent up to now is 7.0 secs Computing kpt #: 12 total cpu time spent up to now is 7.5 secs Computing kpt #: 13 total cpu time spent up to now is 7.9 secs Computing kpt #: 14 total cpu time spent up to now is 8.4 secs Computing kpt #: 15 total cpu time spent up to now is 8.9 secs Computing kpt #: 16 total cpu time spent up to now is 9.3 secs Computing kpt #: 17 total cpu time spent up to now is 9.7 secs Computing kpt #: 18 total cpu time spent up to now is 10.2 secs Computing kpt #: 19 total cpu time spent up to now is 10.6 secs Computing kpt #: 20 total cpu time spent up to now is 11.1 secs Computing kpt #: 21 total cpu time spent up to now is 11.6 secs Computing kpt #: 22 total cpu time spent up to now is 12.0 secs Computing kpt #: 23 total cpu time spent up to now is 12.5 secs Computing kpt #: 24 total cpu time spent up to now is 13.0 secs Computing kpt #: 25 total cpu time spent up to now is 13.4 secs Computing kpt #: 26 total cpu time spent up to now is 13.9 secs Computing kpt #: 27 total cpu time spent up to now is 14.4 secs Computing kpt #: 28 total cpu time spent up to now is 14.9 secs Computing kpt #: 29 total cpu time spent up to now is 15.4 secs Computing kpt #: 30 total cpu time spent up to now is 15.9 secs Computing kpt #: 31 total cpu time spent up to now is 16.4 secs Computing kpt #: 32 total cpu time spent up to now is 16.9 secs Computing kpt #: 33 total cpu time spent up to now is 17.5 secs Computing kpt #: 34 total cpu time spent up to now is 18.0 secs Computing kpt #: 35 total cpu time spent up to now is 18.7 secs Computing kpt #: 36 total cpu time spent up to now is 19.3 secs Computing kpt #: 37 total cpu time spent up to now is 20.0 secs Computing kpt #: 38 total cpu time spent up to now is 20.7 secs Computing kpt #: 39 total cpu time spent up to now is 21.3 secs Computing kpt #: 40 total cpu time spent up to now is 22.0 secs Computing kpt #: 41 total cpu time spent up to now is 22.7 secs Computing kpt #: 42 total cpu time spent up to now is 23.3 secs Computing kpt #: 43 total cpu time spent up to now is 24.1 secs Computing kpt #: 44 total cpu time spent up to now is 24.9 secs Computing kpt #: 45 total cpu time spent up to now is 25.6 secs Computing kpt #: 46 total cpu time spent up to now is 26.2 secs Computing kpt #: 47 total cpu time spent up to now is 26.7 secs Computing kpt #: 48 total cpu time spent up to now is 27.2 secs Computing kpt #: 49 total cpu time spent up to now is 27.7 secs Computing kpt #: 50 total cpu time spent up to now is 28.2 secs Computing kpt #: 51 total cpu time spent up to now is 28.7 secs Computing kpt #: 52 total cpu time spent up to now is 29.1 secs Computing kpt #: 53 total cpu time spent up to now is 29.6 secs Computing kpt #: 54 total cpu time spent up to now is 30.0 secs Computing kpt #: 55 total cpu time spent up to now is 30.4 secs Computing kpt #: 56 total cpu time spent up to now is 30.8 secs Computing kpt #: 57 total cpu time spent up to now is 31.2 secs Computing kpt #: 58 total cpu time spent up to now is 31.6 secs Computing kpt #: 59 total cpu time spent up to now is 32.0 secs Computing kpt #: 60 total cpu time spent up to now is 32.4 secs Computing kpt #: 61 total cpu time spent up to now is 32.8 secs Computing kpt #: 62 total cpu time spent up to now is 33.2 secs Computing kpt #: 63 total cpu time spent up to now is 33.6 secs Computing kpt #: 64 total cpu time spent up to now is 34.0 secs Computing kpt #: 65 total cpu time spent up to now is 34.5 secs Computing kpt #: 66 total cpu time spent up to now is 35.0 secs Computing kpt #: 67 total cpu time spent up to now is 35.4 secs Computing kpt #: 68 total cpu time spent up to now is 35.9 secs Computing kpt #: 69 total cpu time spent up to now is 36.4 secs Computing kpt #: 70 total cpu time spent up to now is 36.8 secs Computing kpt #: 71 total cpu time spent up to now is 37.4 secs Computing kpt #: 72 total cpu time spent up to now is 37.9 secs Computing kpt #: 73 total cpu time spent up to now is 38.7 secs Computing kpt #: 74 total cpu time spent up to now is 39.4 secs Computing kpt #: 75 total cpu time spent up to now is 40.2 secs Computing kpt #: 76 total cpu time spent up to now is 41.0 secs Computing kpt #: 77 total cpu time spent up to now is 41.8 secs Computing kpt #: 78 total cpu time spent up to now is 42.5 secs Computing kpt #: 79 total cpu time spent up to now is 43.2 secs Computing kpt #: 80 total cpu time spent up to now is 44.0 secs Computing kpt #: 81 total cpu time spent up to now is 44.5 secs Computing kpt #: 82 total cpu time spent up to now is 44.9 secs Computing kpt #: 83 total cpu time spent up to now is 45.4 secs Computing kpt #: 84 total cpu time spent up to now is 45.8 secs Computing kpt #: 85 total cpu time spent up to now is 46.3 secs Computing kpt #: 86 total cpu time spent up to now is 46.7 secs Computing kpt #: 87 total cpu time spent up to now is 47.1 secs Computing kpt #: 88 total cpu time spent up to now is 47.5 secs Computing kpt #: 89 total cpu time spent up to now is 47.8 secs Computing kpt #: 90 total cpu time spent up to now is 48.2 secs Computing kpt #: 91 total cpu time spent up to now is 48.7 secs Computing kpt #: 92 total cpu time spent up to now is 49.1 secs Computing kpt #: 93 total cpu time spent up to now is 49.4 secs Computing kpt #: 94 total cpu time spent up to now is 49.8 secs Computing kpt #: 95 total cpu time spent up to now is 50.2 secs Computing kpt #: 96 total cpu time spent up to now is 50.6 secs Computing kpt #: 97 total cpu time spent up to now is 51.0 secs Computing kpt #: 98 total cpu time spent up to now is 51.4 secs Computing kpt #: 99 total cpu time spent up to now is 51.8 secs Computing kpt #: 100 total cpu time spent up to now is 52.2 secs Computing kpt #: 101 total cpu time spent up to now is 52.7 secs Computing kpt #: 102 total cpu time spent up to now is 53.1 secs Computing kpt #: 103 total cpu time spent up to now is 53.6 secs Computing kpt #: 104 total cpu time spent up to now is 54.0 secs Computing kpt #: 105 total cpu time spent up to now is 54.5 secs Computing kpt #: 106 total cpu time spent up to now is 54.9 secs Computing kpt #: 107 total cpu time spent up to now is 55.4 secs Computing kpt #: 108 total cpu time spent up to now is 55.8 secs Computing kpt #: 109 total cpu time spent up to now is 56.3 secs Computing kpt #: 110 total cpu time spent up to now is 56.7 secs Computing kpt #: 111 total cpu time spent up to now is 57.2 secs Computing kpt #: 112 total cpu time spent up to now is 57.6 secs Computing kpt #: 113 total cpu time spent up to now is 58.1 secs Computing kpt #: 114 total cpu time spent up to now is 58.5 secs Computing kpt #: 115 total cpu time spent up to now is 59.0 secs Computing kpt #: 116 total cpu time spent up to now is 59.5 secs Computing kpt #: 117 total cpu time spent up to now is 59.9 secs Computing kpt #: 118 total cpu time spent up to now is 60.4 secs Computing kpt #: 119 total cpu time spent up to now is 60.8 secs Computing kpt #: 120 total cpu time spent up to now is 61.3 secs Computing kpt #: 121 total cpu time spent up to now is 61.7 secs Computing kpt #: 122 total cpu time spent up to now is 62.2 secs Computing kpt #: 123 total cpu time spent up to now is 62.6 secs Computing kpt #: 124 total cpu time spent up to now is 63.0 secs Computing kpt #: 125 total cpu time spent up to now is 63.5 secs Computing kpt #: 126 total cpu time spent up to now is 63.9 secs Computing kpt #: 127 total cpu time spent up to now is 64.4 secs Computing kpt #: 128 total cpu time spent up to now is 64.8 secs Computing kpt #: 129 total cpu time spent up to now is 65.3 secs Computing kpt #: 130 total cpu time spent up to now is 65.7 secs Computing kpt #: 131 total cpu time spent up to now is 66.1 secs Computing kpt #: 132 total cpu time spent up to now is 66.6 secs Computing kpt #: 133 total cpu time spent up to now is 67.0 secs Computing kpt #: 134 total cpu time spent up to now is 67.5 secs Computing kpt #: 135 total cpu time spent up to now is 67.9 secs Computing kpt #: 136 total cpu time spent up to now is 68.4 secs Computing kpt #: 137 total cpu time spent up to now is 68.8 secs Computing kpt #: 138 total cpu time spent up to now is 69.3 secs Computing kpt #: 139 total cpu time spent up to now is 69.8 secs Computing kpt #: 140 total cpu time spent up to now is 70.2 secs Computing kpt #: 141 total cpu time spent up to now is 70.7 secs Computing kpt #: 142 total cpu time spent up to now is 71.1 secs Computing kpt #: 143 total cpu time spent up to now is 71.5 secs Computing kpt #: 144 total cpu time spent up to now is 71.9 secs Computing kpt #: 145 total cpu time spent up to now is 72.3 secs Computing kpt #: 146 total cpu time spent up to now is 72.7 secs Computing kpt #: 147 total cpu time spent up to now is 73.1 secs Computing kpt #: 148 total cpu time spent up to now is 73.5 secs Computing kpt #: 149 total cpu time spent up to now is 73.9 secs Computing kpt #: 150 total cpu time spent up to now is 74.2 secs Computing kpt #: 151 total cpu time spent up to now is 74.6 secs Computing kpt #: 152 total cpu time spent up to now is 75.1 secs Computing kpt #: 153 total cpu time spent up to now is 75.5 secs Computing kpt #: 154 total cpu time spent up to now is 76.0 secs Computing kpt #: 155 total cpu time spent up to now is 76.5 secs Computing kpt #: 156 total cpu time spent up to now is 76.9 secs Computing kpt #: 157 total cpu time spent up to now is 77.4 secs Computing kpt #: 158 total cpu time spent up to now is 77.9 secs Computing kpt #: 159 total cpu time spent up to now is 78.3 secs Computing kpt #: 160 total cpu time spent up to now is 78.8 secs Computing kpt #: 161 total cpu time spent up to now is 79.3 secs Computing kpt #: 162 total cpu time spent up to now is 79.7 secs Computing kpt #: 163 total cpu time spent up to now is 80.2 secs Computing kpt #: 164 total cpu time spent up to now is 80.6 secs Computing kpt #: 165 total cpu time spent up to now is 81.1 secs Computing kpt #: 166 total cpu time spent up to now is 81.5 secs Computing kpt #: 167 total cpu time spent up to now is 82.0 secs Computing kpt #: 168 total cpu time spent up to now is 82.4 secs Computing kpt #: 169 total cpu time spent up to now is 82.9 secs Computing kpt #: 170 total cpu time spent up to now is 83.4 secs Computing kpt #: 171 total cpu time spent up to now is 83.9 secs Computing kpt #: 172 total cpu time spent up to now is 84.7 secs Computing kpt #: 173 total cpu time spent up to now is 85.5 secs Computing kpt #: 174 total cpu time spent up to now is 86.1 secs Computing kpt #: 175 total cpu time spent up to now is 86.6 secs Computing kpt #: 176 total cpu time spent up to now is 87.1 secs Computing kpt #: 177 total cpu time spent up to now is 87.6 secs Computing kpt #: 178 total cpu time spent up to now is 88.0 secs Computing kpt #: 179 total cpu time spent up to now is 88.5 secs Computing kpt #: 180 total cpu time spent up to now is 88.9 secs Computing kpt #: 181 total cpu time spent up to now is 89.4 secs Computing kpt #: 182 total cpu time spent up to now is 89.8 secs Computing kpt #: 183 total cpu time spent up to now is 90.2 secs Computing kpt #: 184 total cpu time spent up to now is 90.7 secs Computing kpt #: 185 total cpu time spent up to now is 91.1 secs Computing kpt #: 186 total cpu time spent up to now is 91.5 secs Computing kpt #: 187 total cpu time spent up to now is 91.9 secs Computing kpt #: 188 total cpu time spent up to now is 92.3 secs Computing kpt #: 189 total cpu time spent up to now is 92.6 secs Computing kpt #: 190 total cpu time spent up to now is 93.0 secs Computing kpt #: 191 total cpu time spent up to now is 93.4 secs Computing kpt #: 192 total cpu time spent up to now is 93.8 secs Computing kpt #: 193 total cpu time spent up to now is 94.2 secs Computing kpt #: 194 total cpu time spent up to now is 94.6 secs Computing kpt #: 195 total cpu time spent up to now is 95.1 secs Computing kpt #: 196 total cpu time spent up to now is 95.5 secs Computing kpt #: 197 total cpu time spent up to now is 96.0 secs Computing kpt #: 198 total cpu time spent up to now is 96.4 secs Computing kpt #: 199 total cpu time spent up to now is 96.9 secs Computing kpt #: 200 total cpu time spent up to now is 97.4 secs Computing kpt #: 201 total cpu time spent up to now is 97.8 secs Computing kpt #: 202 total cpu time spent up to now is 98.3 secs Computing kpt #: 203 total cpu time spent up to now is 98.8 secs Computing kpt #: 204 total cpu time spent up to now is 99.2 secs Computing kpt #: 205 total cpu time spent up to now is 99.7 secs Computing kpt #: 206 total cpu time spent up to now is 100.2 secs Computing kpt #: 207 total cpu time spent up to now is 100.6 secs Computing kpt #: 208 total cpu time spent up to now is 101.1 secs Computing kpt #: 209 total cpu time spent up to now is 101.5 secs Computing kpt #: 210 total cpu time spent up to now is 102.0 secs Computing kpt #: 211 total cpu time spent up to now is 102.4 secs Computing kpt #: 212 total cpu time spent up to now is 102.8 secs Computing kpt #: 213 total cpu time spent up to now is 103.3 secs Computing kpt #: 214 total cpu time spent up to now is 103.7 secs Computing kpt #: 215 total cpu time spent up to now is 104.0 secs Computing kpt #: 216 total cpu time spent up to now is 104.4 secs Computing kpt #: 217 total cpu time spent up to now is 104.8 secs Computing kpt #: 218 total cpu time spent up to now is 105.2 secs Computing kpt #: 219 total cpu time spent up to now is 105.7 secs Computing kpt #: 220 total cpu time spent up to now is 106.1 secs Computing kpt #: 221 total cpu time spent up to now is 106.6 secs Computing kpt #: 222 total cpu time spent up to now is 107.0 secs Computing kpt #: 223 total cpu time spent up to now is 107.5 secs Computing kpt #: 224 total cpu time spent up to now is 107.9 secs Computing kpt #: 225 total cpu time spent up to now is 108.4 secs Computing kpt #: 226 total cpu time spent up to now is 108.9 secs Computing kpt #: 227 total cpu time spent up to now is 109.4 secs Computing kpt #: 228 total cpu time spent up to now is 109.8 secs Computing kpt #: 229 total cpu time spent up to now is 110.3 secs Computing kpt #: 230 total cpu time spent up to now is 110.7 secs Computing kpt #: 231 total cpu time spent up to now is 111.3 secs Computing kpt #: 232 total cpu time spent up to now is 111.7 secs Computing kpt #: 233 total cpu time spent up to now is 112.2 secs Computing kpt #: 234 total cpu time spent up to now is 112.7 secs Computing kpt #: 235 total cpu time spent up to now is 113.1 secs Computing kpt #: 236 total cpu time spent up to now is 113.6 secs Computing kpt #: 237 total cpu time spent up to now is 114.1 secs Computing kpt #: 238 total cpu time spent up to now is 114.6 secs Computing kpt #: 239 total cpu time spent up to now is 115.4 secs Computing kpt #: 240 total cpu time spent up to now is 116.2 secs Computing kpt #: 241 total cpu time spent up to now is 117.0 secs Computing kpt #: 242 total cpu time spent up to now is 117.7 secs Computing kpt #: 243 total cpu time spent up to now is 118.5 secs Computing kpt #: 244 total cpu time spent up to now is 119.3 secs Computing kpt #: 245 total cpu time spent up to now is 120.1 secs Computing kpt #: 246 total cpu time spent up to now is 120.9 secs Computing kpt #: 247 total cpu time spent up to now is 121.6 secs Computing kpt #: 248 total cpu time spent up to now is 122.3 secs Computing kpt #: 249 total cpu time spent up to now is 123.1 secs Computing kpt #: 250 total cpu time spent up to now is 123.8 secs Computing kpt #: 251 total cpu time spent up to now is 124.6 secs Computing kpt #: 252 total cpu time spent up to now is 125.3 secs Computing kpt #: 253 total cpu time spent up to now is 126.0 secs Computing kpt #: 254 total cpu time spent up to now is 126.6 secs ethr = 3.13E-08, avg # of iterations = 28.4 total cpu time spent up to now is 126.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4621 PWs) bands (ev): -27.6050 -27.6050 -26.6028 -26.6028 -26.5884 -26.5884 -11.2910 -11.2910 -11.0268 -11.0268 -11.0268 -11.0268 -10.3380 -10.3380 -10.2454 -10.2454 -10.0764 -10.0764 -10.0764 -10.0764 -9.9785 -9.9785 -9.9785 -9.9785 -3.2545 -3.2545 3.6203 3.6203 4.0681 4.0681 4.0681 4.0681 4.6802 4.6802 6.8154 6.8154 6.8154 6.8154 7.6166 7.6166 k = 0.0135-0.0078 0.0110 ( 4613 PWs) bands (ev): -27.6050 -27.6050 -26.6029 -26.6029 -26.5883 -26.5883 -11.2910 -11.2910 -11.0269 -11.0269 -11.0268 -11.0268 -10.3379 -10.3379 -10.2455 -10.2455 -10.0764 -10.0764 -10.0763 -10.0763 -9.9787 -9.9787 -9.9785 -9.9785 -3.2541 -3.2541 3.6177 3.6177 4.0587 4.0587 4.0679 4.0679 4.6942 4.6942 6.8167 6.8167 6.8168 6.8168 7.6160 7.6160 k = 0.0270-0.0156 0.0221 ( 4609 PWs) bands (ev): -27.6050 -27.6050 -26.6029 -26.6029 -26.5883 -26.5883 -11.2910 -11.2910 -11.0270 -11.0270 -11.0268 -11.0268 -10.3376 -10.3376 -10.2458 -10.2458 -10.0763 -10.0763 -10.0759 -10.0759 -9.9792 -9.9792 -9.9785 -9.9785 -3.2528 -3.2528 3.6096 3.6096 4.0333 4.0333 4.0675 4.0675 4.7332 4.7332 6.8206 6.8206 6.8210 6.8210 7.6108 7.6108 k = 0.0405-0.0234 0.0331 ( 4609 PWs) bands (ev): -27.6050 -27.6050 -26.6028 -26.6028 -26.5884 -26.5884 -11.2911 -11.2911 -11.0273 -11.0273 -11.0268 -11.0268 -10.3371 -10.3371 -10.2462 -10.2462 -10.0762 -10.0762 -10.0752 -10.0752 -9.9800 -9.9800 -9.9785 -9.9785 -3.2506 -3.2506 3.5955 3.5955 3.9985 3.9985 4.0667 4.0667 4.7914 4.7914 6.8273 6.8273 6.8280 6.8280 7.5949 7.5949 k = 0.0541-0.0312 0.0441 ( 4609 PWs) bands (ev): -27.6050 -27.6050 -26.6028 -26.6028 -26.5884 -26.5884 -11.2912 -11.2912 -11.0276 -11.0276 -11.0268 -11.0268 -10.3365 -10.3365 -10.2468 -10.2468 -10.0760 -10.0760 -10.0743 -10.0743 -9.9812 -9.9812 -9.9785 -9.9785 -3.2476 -3.2476 3.5747 3.5747 3.9608 3.9608 4.0656 4.0656 4.8627 4.8627 6.8365 6.8365 6.8375 6.8375 7.5691 7.5691 k = 0.0676-0.0390 0.0552 ( 4597 PWs) bands (ev): -27.6049 -27.6049 -26.6027 -26.6027 -26.5885 -26.5885 -11.2912 -11.2912 -11.0280 -11.0280 -11.0268 -11.0268 -10.3356 -10.3356 -10.2476 -10.2476 -10.0757 -10.0757 -10.0732 -10.0732 -9.9826 -9.9826 -9.9785 -9.9785 -3.2439 -3.2439 3.5466 3.5466 3.9250 3.9250 4.0643 4.0643 4.9429 4.9429 6.8484 6.8484 6.8493 6.8493 7.5356 7.5356 k = 0.0811-0.0468 0.0662 ( 4601 PWs) bands (ev): -27.6049 -27.6049 -26.6026 -26.6026 -26.5886 -26.5886 -11.2913 -11.2913 -11.0285 -11.0285 -11.0269 -11.0269 -10.3346 -10.3346 -10.2485 -10.2485 -10.0755 -10.0755 -10.0717 -10.0717 -9.9844 -9.9844 -9.9786 -9.9786 -3.2393 -3.2393 3.5114 3.5114 3.8937 3.8937 4.0626 4.0626 5.0288 5.0288 6.8629 6.8629 6.8630 6.8630 7.4954 7.4954 k = 0.0946-0.0546 0.0772 ( 4597 PWs) bands (ev): -27.6048 -27.6048 -26.6025 -26.6025 -26.5887 -26.5887 -11.2915 -11.2915 -11.0291 -11.0291 -11.0269 -11.0269 -10.3335 -10.3335 -10.2496 -10.2496 -10.0752 -10.0752 -10.0701 -10.0701 -9.9864 -9.9864 -9.9786 -9.9786 -3.2341 -3.2341 3.4699 3.4699 3.8680 3.8680 4.0608 4.0608 5.1183 5.1183 6.8782 6.8782 6.8801 6.8801 7.4494 7.4494 k = 0.1081-0.0624 0.0883 ( 4597 PWs) bands (ev): -27.6048 -27.6048 -26.6024 -26.6024 -26.5889 -26.5889 -11.2916 -11.2916 -11.0298 -11.0298 -11.0269 -11.0269 -10.3321 -10.3321 -10.2509 -10.2509 -10.0748 -10.0748 -10.0682 -10.0682 -9.9886 -9.9886 -9.9786 -9.9786 -3.2282 -3.2282 3.4238 3.4238 3.8476 3.8476 4.0586 4.0586 5.2098 5.2098 6.8946 6.8946 6.8999 6.8999 7.3983 7.3983 k = 0.1216-0.0702 0.0993 ( 4581 PWs) bands (ev): -27.6047 -27.6047 -26.6023 -26.6023 -26.5890 -26.5890 -11.2917 -11.2917 -11.0305 -11.0305 -11.0269 -11.0269 -10.3307 -10.3307 -10.2523 -10.2523 -10.0744 -10.0744 -10.0661 -10.0661 -9.9911 -9.9911 -9.9786 -9.9786 -3.2216 -3.2216 3.3748 3.3748 3.8314 3.8314 4.0563 4.0563 5.3021 5.3021 6.9116 6.9116 6.9223 6.9223 7.3431 7.3431 k = 0.1351-0.0780 0.1103 ( 4597 PWs) bands (ev): -27.6047 -27.6047 -26.6022 -26.6022 -26.5892 -26.5892 -11.2919 -11.2919 -11.0314 -11.0314 -11.0269 -11.0269 -10.3291 -10.3291 -10.2540 -10.2540 -10.0740 -10.0740 -10.0638 -10.0638 -9.9938 -9.9938 -9.9786 -9.9786 -3.2145 -3.2145 3.3246 3.3246 3.8186 3.8186 4.0538 4.0538 5.3938 5.3938 6.9288 6.9288 6.9473 6.9473 7.2843 7.2843 k = 0.1486-0.0858 0.1214 ( 4605 PWs) bands (ev): -27.6047 -27.6047 -26.6021 -26.6021 -26.5894 -26.5894 -11.2921 -11.2921 -11.0323 -11.0323 -11.0269 -11.0269 -10.3274 -10.3274 -10.2557 -10.2557 -10.0736 -10.0736 -10.0613 -10.0613 -9.9966 -9.9966 -9.9787 -9.9787 -3.2069 -3.2069 3.2744 3.2744 3.8082 3.8082 4.0511 4.0511 5.4839 5.4839 6.9458 6.9458 6.9749 6.9749 7.2227 7.2227 k = 0.1622-0.0936 0.1324 ( 4597 PWs) bands (ev): -27.6046 -27.6046 -26.6020 -26.6020 -26.5895 -26.5895 -11.2923 -11.2923 -11.0332 -11.0332 -11.0269 -11.0269 -10.3256 -10.3256 -10.2576 -10.2576 -10.0731 -10.0731 -10.0586 -10.0586 -9.9996 -9.9996 -9.9788 -9.9788 -3.1988 -3.1988 3.2252 3.2252 3.7997 3.7997 4.0482 4.0482 5.5711 5.5711 6.9624 6.9624 7.0052 7.0052 7.1590 7.1590 k = 0.1757-0.1014 0.1434 ( 4597 PWs) bands (ev): -27.6045 -27.6045 -26.6018 -26.6018 -26.5897 -26.5897 -11.2925 -11.2925 -11.0342 -11.0342 -11.0269 -11.0269 -10.3237 -10.3237 -10.2596 -10.2596 -10.0726 -10.0726 -10.0558 -10.0558 -10.0027 -10.0027 -9.9788 -9.9788 -3.1905 -3.1905 3.1779 3.1779 3.7925 3.7925 4.0452 4.0452 5.6541 5.6541 6.9788 6.9788 7.0379 7.0379 7.0939 7.0939 k = 0.1892-0.1092 0.1545 ( 4588 PWs) bands (ev): -27.6045 -27.6045 -26.6016 -26.6016 -26.5899 -26.5899 -11.2927 -11.2927 -11.0352 -11.0352 -11.0269 -11.0269 -10.3217 -10.3217 -10.2618 -10.2618 -10.0722 -10.0722 -10.0528 -10.0528 -10.0059 -10.0059 -9.9789 -9.9789 -3.1818 -3.1818 3.1329 3.1329 3.7864 3.7864 4.0421 4.0421 5.7312 5.7312 6.9955 6.9955 7.0276 7.0276 7.0736 7.0736 k = 0.2027-0.1170 0.1655 ( 4588 PWs) bands (ev): -27.6044 -27.6044 -26.6015 -26.6015 -26.5902 -26.5902 -11.2929 -11.2929 -11.0363 -11.0363 -11.0269 -11.0269 -10.3197 -10.3197 -10.2640 -10.2640 -10.0717 -10.0717 -10.0497 -10.0497 -10.0091 -10.0091 -9.9790 -9.9790 -3.1729 -3.1729 3.0907 3.0907 3.7810 3.7810 4.0390 4.0390 5.8007 5.8007 6.9612 6.9612 7.0136 7.0136 7.1114 7.1114 k = 0.2162-0.1248 0.1765 ( 4596 PWs) bands (ev): -27.6044 -27.6044 -26.6013 -26.6013 -26.5904 -26.5904 -11.2931 -11.2931 -11.0374 -11.0374 -11.0269 -11.0269 -10.3176 -10.3176 -10.2664 -10.2664 -10.0712 -10.0712 -10.0465 -10.0465 -10.0123 -10.0123 -9.9791 -9.9791 -3.1639 -3.1639 3.0514 3.0514 3.7762 3.7762 4.0358 4.0358 5.8606 5.8606 6.8950 6.8950 7.0344 7.0344 7.1519 7.1519 k = 0.2297-0.1326 0.1876 ( 4592 PWs) bands (ev): -27.6043 -27.6043 -26.6012 -26.6012 -26.5906 -26.5906 -11.2934 -11.2934 -11.0385 -11.0385 -11.0269 -11.0269 -10.3155 -10.3155 -10.2688 -10.2688 -10.0707 -10.0707 -10.0432 -10.0432 -10.0155 -10.0155 -9.9792 -9.9792 -3.1548 -3.1548 3.0154 3.0154 3.7719 3.7719 4.0326 4.0326 5.9089 5.9089 6.8293 6.8293 7.0600 7.0600 7.1950 7.1950 k = 0.2432-0.1404 0.1986 ( 4584 PWs) bands (ev): -27.6042 -27.6042 -26.6010 -26.6010 -26.5908 -26.5908 -11.2936 -11.2936 -11.0396 -11.0396 -11.0269 -11.0269 -10.3133 -10.3133 -10.2714 -10.2714 -10.0702 -10.0702 -10.0398 -10.0398 -10.0187 -10.0187 -9.9793 -9.9793 -3.1457 -3.1457 2.9827 2.9827 3.7680 3.7680 4.0294 4.0294 5.9440 5.9440 6.7647 6.7647 7.0923 7.0923 7.2406 7.2406 k = 0.2568-0.1482 0.2096 ( 4584 PWs) bands (ev): -27.6041 -27.6041 -26.6008 -26.6008 -26.5910 -26.5910 -11.2938 -11.2938 -11.0407 -11.0407 -11.0268 -11.0268 -10.3112 -10.3112 -10.2740 -10.2740 -10.0697 -10.0697 -10.0364 -10.0364 -10.0219 -10.0219 -9.9794 -9.9794 -3.1367 -3.1367 2.9534 2.9534 3.7644 3.7644 4.0262 4.0262 5.9647 5.9647 6.7014 6.7014 7.1327 7.1327 7.2887 7.2887 k = 0.2703-0.1560 0.2207 ( 4600 PWs) bands (ev): -27.6041 -27.6041 -26.6007 -26.6007 -26.5913 -26.5913 -11.2941 -11.2941 -11.0419 -11.0419 -11.0268 -11.0268 -10.3091 -10.3091 -10.2766 -10.2766 -10.0693 -10.0693 -10.0330 -10.0330 -10.0249 -10.0249 -9.9796 -9.9796 -3.1279 -3.1279 2.9274 2.9274 3.7612 3.7612 4.0231 4.0231 5.9711 5.9711 6.6400 6.6400 7.1822 7.1822 7.3392 7.3392 k = 0.2838-0.1638 0.2317 ( 4608 PWs) bands (ev): -27.6041 -27.6041 -26.6006 -26.6006 -26.5915 -26.5915 -11.2943 -11.2943 -11.0430 -11.0430 -11.0268 -11.0268 -10.3071 -10.3071 -10.2793 -10.2793 -10.0688 -10.0688 -10.0296 -10.0296 -10.0279 -10.0279 -9.9798 -9.9798 -3.1192 -3.1192 2.9048 2.9048 3.7582 3.7582 4.0200 4.0200 5.9639 5.9639 6.5806 6.5806 7.2407 7.2407 7.3923 7.3923 k = 0.2973-0.1716 0.2427 ( 4608 PWs) bands (ev): -27.6040 -27.6040 -26.6004 -26.6004 -26.5917 -26.5917 -11.2946 -11.2946 -11.0441 -11.0441 -11.0268 -11.0268 -10.3051 -10.3051 -10.2820 -10.2820 -10.0683 -10.0683 -10.0308 -10.0308 -10.0262 -10.0262 -9.9799 -9.9799 -3.1109 -3.1109 2.8855 2.8855 3.7555 3.7555 4.0170 4.0170 5.9449 5.9449 6.5236 6.5236 7.3075 7.3075 7.4478 7.4478 k = 0.3108-0.1794 0.2538 ( 4604 PWs) bands (ev): -27.6039 -27.6039 -26.6003 -26.6003 -26.5919 -26.5919 -11.2948 -11.2948 -11.0451 -11.0451 -11.0267 -11.0267 -10.3031 -10.3031 -10.2846 -10.2846 -10.0679 -10.0679 -10.0335 -10.0335 -10.0228 -10.0228 -9.9801 -9.9801 -3.1028 -3.1028 2.8692 2.8692 3.7531 3.7531 4.0141 4.0141 5.9163 5.9163 6.4692 6.4692 7.3814 7.3814 7.5057 7.5057 k = 0.3243-0.1872 0.2648 ( 4612 PWs) bands (ev): -27.6039 -27.6039 -26.6002 -26.6002 -26.5921 -26.5921 -11.2950 -11.2950 -11.0462 -11.0462 -11.0267 -11.0267 -10.3012 -10.3012 -10.2873 -10.2873 -10.0674 -10.0674 -10.0361 -10.0361 -10.0196 -10.0196 -9.9803 -9.9803 -3.0951 -3.0951 2.8559 2.8559 3.7509 3.7509 4.0114 4.0114 5.8803 5.8803 6.4176 6.4176 7.4610 7.4610 7.5660 7.5660 k = 0.3378-0.1951 0.2758 ( 4616 PWs) bands (ev): -27.6038 -27.6038 -26.6001 -26.6001 -26.5923 -26.5923 -11.2952 -11.2952 -11.0472 -11.0472 -11.0266 -11.0266 -10.2994 -10.2994 -10.2898 -10.2898 -10.0669 -10.0669 -10.0386 -10.0386 -10.0165 -10.0165 -9.9805 -9.9805 -3.0879 -3.0879 2.8454 2.8454 3.7489 3.7489 4.0088 4.0088 5.8390 5.8390 6.3691 6.3691 7.5448 7.5448 7.6286 7.6286 k = 0.3514-0.2029 0.2869 ( 4608 PWs) bands (ev): -27.6038 -27.6038 -26.5999 -26.5999 -26.5925 -26.5925 -11.2954 -11.2954 -11.0481 -11.0481 -11.0266 -11.0266 -10.2977 -10.2977 -10.2923 -10.2923 -10.0665 -10.0665 -10.0409 -10.0409 -10.0135 -10.0135 -9.9807 -9.9807 -3.0811 -3.0811 2.8374 2.8374 3.7471 3.7471 4.0063 4.0063 5.7945 5.7945 6.3238 6.3238 7.6316 7.6316 7.6936 7.6936 k = 0.3649-0.2107 0.2979 ( 4600 PWs) bands (ev): -27.6037 -27.6037 -26.5998 -26.5998 -26.5926 -26.5926 -11.2956 -11.2956 -11.0490 -11.0490 -11.0265 -11.0265 -10.2961 -10.2961 -10.2946 -10.2946 -10.0660 -10.0660 -10.0431 -10.0431 -10.0107 -10.0107 -9.9809 -9.9809 -3.0748 -3.0748 2.8316 2.8316 3.7456 3.7456 4.0040 4.0040 5.7484 5.7484 6.2820 6.2820 7.7201 7.7201 7.7609 7.7609 k = 0.3784-0.2185 0.3089 ( 4584 PWs) bands (ev): -27.6036 -27.6036 -26.5996 -26.5996 -26.5928 -26.5928 -11.2958 -11.2958 -11.0498 -11.0498 -11.0265 -11.0265 -10.2968 -10.2968 -10.2946 -10.2946 -10.0655 -10.0655 -10.0451 -10.0451 -10.0080 -10.0080 -9.9811 -9.9811 -3.0690 -3.0690 2.8277 2.8277 3.7442 3.7442 4.0019 4.0019 5.7024 5.7024 6.2437 6.2437 7.8091 7.8091 7.8304 7.8304 k = 0.3919-0.2263 0.3200 ( 4584 PWs) bands (ev): -27.6036 -27.6036 -26.5995 -26.5995 -26.5929 -26.5929 -11.2960 -11.2960 -11.0505 -11.0505 -11.0265 -11.0265 -10.2988 -10.2988 -10.2932 -10.2932 -10.0649 -10.0649 -10.0470 -10.0470 -10.0056 -10.0056 -9.9813 -9.9813 -3.0638 -3.0638 2.8255 2.8255 3.7431 3.7431 4.0000 4.0000 5.6577 5.6577 6.2091 6.2091 7.8974 7.8974 7.9020 7.9020 k = 0.4054-0.2341 0.3310 ( 4568 PWs) bands (ev): -27.6035 -27.6035 -26.5994 -26.5994 -26.5930 -26.5930 -11.2961 -11.2961 -11.0512 -11.0512 -11.0264 -11.0264 -10.3007 -10.3007 -10.2920 -10.2920 -10.0644 -10.0644 -10.0487 -10.0487 -10.0033 -10.0033 -9.9815 -9.9815 -3.0592 -3.0592 2.8246 2.8246 3.7422 3.7422 3.9983 3.9983 5.6156 5.6156 6.1783 6.1783 7.9757 7.9757 7.9835 7.9835 k = 0.4189-0.2419 0.3420 ( 4584 PWs) bands (ev): -27.6035 -27.6035 -26.5993 -26.5993 -26.5932 -26.5932 -11.2962 -11.2962 -11.0518 -11.0518 -11.0264 -11.0264 -10.3023 -10.3023 -10.2910 -10.2910 -10.0639 -10.0639 -10.0503 -10.0503 -10.0013 -10.0013 -9.9818 -9.9818 -3.0551 -3.0551 2.8247 2.8247 3.7414 3.7414 3.9968 3.9968 5.5770 5.5770 6.1514 6.1514 8.0514 8.0514 8.0659 8.0659 k = 0.4324-0.2497 0.3531 ( 4576 PWs) bands (ev): -27.6034 -27.6034 -26.5992 -26.5992 -26.5933 -26.5933 -11.2963 -11.2963 -11.0523 -11.0523 -11.0263 -11.0263 -10.3037 -10.3037 -10.2900 -10.2900 -10.0633 -10.0633 -10.0518 -10.0518 -9.9996 -9.9996 -9.9819 -9.9819 -3.0516 -3.0516 2.8255 2.8255 3.7408 3.7408 3.9956 3.9956 5.5428 5.5428 6.1285 6.1285 8.1289 8.1289 8.1427 8.1427 k = 0.4459-0.2575 0.3641 ( 4564 PWs) bands (ev): -27.6034 -27.6034 -26.5991 -26.5991 -26.5933 -26.5933 -11.2964 -11.2964 -11.0527 -11.0527 -11.0263 -11.0263 -10.3050 -10.3050 -10.2893 -10.2893 -10.0627 -10.0627 -10.0531 -10.0531 -9.9981 -9.9981 -9.9821 -9.9821 -3.0488 -3.0488 2.8265 2.8265 3.7403 3.7403 3.9945 3.9945 5.5138 5.5138 6.1096 6.1096 8.2080 8.2080 8.2118 8.2118 k = 0.4595-0.2653 0.3751 ( 4572 PWs) bands (ev): -27.6034 -27.6034 -26.5991 -26.5991 -26.5934 -26.5934 -11.2965 -11.2965 -11.0530 -11.0530 -11.0263 -11.0263 -10.3059 -10.3059 -10.2887 -10.2887 -10.0621 -10.0621 -10.0543 -10.0543 -9.9969 -9.9969 -9.9823 -9.9823 -3.0466 -3.0466 2.8277 2.8277 3.7400 3.7400 3.9937 3.9937 5.4906 5.4906 6.0949 6.0949 8.2704 8.2704 8.2879 8.2879 k = 0.4730-0.2731 0.3862 ( 4560 PWs) bands (ev): -27.6034 -27.6034 -26.5990 -26.5990 -26.5935 -26.5935 -11.2966 -11.2966 -11.0532 -11.0532 -11.0263 -11.0263 -10.3066 -10.3066 -10.2882 -10.2882 -10.0616 -10.0616 -10.0552 -10.0552 -9.9961 -9.9961 -9.9824 -9.9824 -3.0450 -3.0450 2.8287 2.8287 3.7397 3.7397 3.9931 3.9931 5.4737 5.4737 6.0844 6.0844 8.3156 8.3156 8.3672 8.3672 k = 0.4865-0.2809 0.3972 ( 4568 PWs) bands (ev): -27.6034 -27.6034 -26.5990 -26.5990 -26.5935 -26.5935 -11.2966 -11.2966 -11.0534 -11.0534 -11.0263 -11.0263 -10.3070 -10.3070 -10.2880 -10.2880 -10.0611 -10.0611 -10.0559 -10.0559 -9.9956 -9.9956 -9.9825 -9.9825 -3.0440 -3.0440 2.8294 2.8294 3.7396 3.7396 3.9927 3.9927 5.4634 5.4634 6.0781 6.0781 8.3442 8.3442 8.4402 8.4402 k = 0.5000-0.2887 0.4082 ( 4568 PWs) bands (ev): -27.6034 -27.6034 -26.5990 -26.5990 -26.5935 -26.5935 -11.2966 -11.2966 -11.0534 -11.0534 -11.0262 -11.0262 -10.3071 -10.3071 -10.2879 -10.2879 -10.0610 -10.0610 -10.0561 -10.0561 -9.9954 -9.9954 -9.9826 -9.9826 -3.0437 -3.0437 2.8296 2.8296 3.7395 3.7395 3.9926 3.9926 5.4599 5.4599 6.0759 6.0759 8.3541 8.3541 8.4791 8.4791 k = 0.5000-0.2887 0.4082 ( 4568 PWs) bands (ev): -27.6034 -27.6034 -26.5990 -26.5990 -26.5935 -26.5935 -11.2966 -11.2966 -11.0534 -11.0534 -11.0262 -11.0262 -10.3071 -10.3071 -10.2879 -10.2879 -10.0610 -10.0610 -10.0561 -10.0561 -9.9954 -9.9954 -9.9826 -9.9826 -3.0437 -3.0437 2.8296 2.8296 3.7395 3.7395 3.9926 3.9926 5.4599 5.4599 6.0759 6.0759 8.3541 8.3541 8.4791 8.4791 k = 0.5000-0.2735 0.4190 ( 4568 PWs) bands (ev): -27.6034 -27.6034 -26.5990 -26.5990 -26.5936 -26.5936 -11.2966 -11.2966 -11.0534 -11.0534 -11.0263 -11.0263 -10.3071 -10.3071 -10.2879 -10.2879 -10.0610 -10.0610 -10.0561 -10.0561 -9.9954 -9.9954 -9.9826 -9.9826 -3.0437 -3.0437 2.8307 2.8307 3.7376 3.7376 3.9901 3.9901 5.4632 5.4632 6.0806 6.0806 8.3533 8.3533 8.4727 8.4727 k = 0.5000-0.2583 0.4297 ( 4568 PWs) bands (ev): -27.6034 -27.6034 -26.5990 -26.5990 -26.5936 -26.5936 -11.2966 -11.2966 -11.0533 -11.0533 -11.0264 -11.0264 -10.3070 -10.3070 -10.2878 -10.2878 -10.0610 -10.0610 -10.0560 -10.0560 -9.9954 -9.9954 -9.9828 -9.9828 -3.0436 -3.0436 2.8340 2.8340 3.7316 3.7316 3.9826 3.9826 5.4728 5.4728 6.0944 6.0944 8.3510 8.3510 8.4553 8.4553 k = 0.5000-0.2431 0.4405 ( 4572 PWs) bands (ev): -27.6034 -27.6034 -26.5990 -26.5990 -26.5936 -26.5936 -11.2966 -11.2966 -11.0531 -11.0531 -11.0266 -11.0266 -10.3069 -10.3069 -10.2878 -10.2878 -10.0610 -10.0610 -10.0559 -10.0559 -9.9955 -9.9955 -9.9831 -9.9831 -3.0434 -3.0434 2.8395 2.8395 3.7220 3.7220 3.9705 3.9705 5.4885 5.4885 6.1172 6.1172 8.3463 8.3463 8.4306 8.4306 k = 0.5000-0.2279 0.4512 ( 4578 PWs) bands (ev): -27.6034 -27.6034 -26.5989 -26.5989 -26.5936 -26.5936 -11.2966 -11.2966 -11.0529 -11.0529 -11.0268 -11.0268 -10.3068 -10.3068 -10.2877 -10.2877 -10.0610 -10.0610 -10.0557 -10.0557 -9.9955 -9.9955 -9.9835 -9.9835 -3.0432 -3.0432 2.8472 2.8472 3.7088 3.7088 3.9543 3.9543 5.5098 5.5098 6.1486 6.1486 8.3380 8.3380 8.4008 8.4008 k = 0.5000-0.2127 0.4620 ( 4586 PWs) bands (ev): -27.6034 -27.6034 -26.5989 -26.5989 -26.5937 -26.5937 -11.2966 -11.2966 -11.0526 -11.0526 -11.0271 -11.0271 -10.3066 -10.3066 -10.2875 -10.2875 -10.0610 -10.0610 -10.0555 -10.0555 -9.9956 -9.9956 -9.9840 -9.9840 -3.0430 -3.0430 2.8570 2.8570 3.6924 3.6924 3.9346 3.9346 5.5360 5.5360 6.1881 6.1881 8.3238 8.3238 8.3666 8.3666 k = 0.5000-0.1975 0.4727 ( 4582 PWs) bands (ev): -27.6034 -27.6034 -26.5988 -26.5988 -26.5938 -26.5938 -11.2965 -11.2965 -11.0523 -11.0523 -11.0275 -11.0275 -10.3064 -10.3064 -10.2874 -10.2874 -10.0610 -10.0610 -10.0552 -10.0552 -9.9957 -9.9957 -9.9846 -9.9846 -3.0427 -3.0427 2.8688 2.8688 3.6730 3.6730 3.9122 3.9122 5.5664 5.5664 6.2352 6.2352 8.3011 8.3011 8.3280 8.3280 k = 0.5000-0.1823 0.4835 ( 4590 PWs) bands (ev): -27.6034 -27.6034 -26.5987 -26.5987 -26.5940 -26.5940 -11.2965 -11.2965 -11.0519 -11.0519 -11.0279 -11.0279 -10.3062 -10.3062 -10.2872 -10.2872 -10.0610 -10.0610 -10.0550 -10.0550 -9.9958 -9.9958 -9.9853 -9.9853 -3.0423 -3.0423 2.8827 2.8827 3.6512 3.6512 3.8878 3.8878 5.6002 5.6002 6.2893 6.2893 8.2689 8.2689 8.2842 8.2842 k = 0.5000-0.1671 0.4942 ( 4582 PWs) bands (ev): -27.6034 -27.6034 -26.5985 -26.5985 -26.5941 -26.5941 -11.2965 -11.2965 -11.0515 -11.0515 -11.0283 -11.0283 -10.3059 -10.3059 -10.2871 -10.2871 -10.0610 -10.0610 -10.0546 -10.0546 -9.9959 -9.9959 -9.9860 -9.9860 -3.0420 -3.0420 2.8984 2.8984 3.6271 3.6271 3.8624 3.8624 5.6364 5.6364 6.3498 6.3498 8.2283 8.2283 8.2349 8.2349 k = 0.5000-0.1519 0.5049 ( 4576 PWs) bands (ev): -27.6034 -27.6034 -26.5983 -26.5983 -26.5942 -26.5942 -11.2965 -11.2965 -11.0510 -11.0510 -11.0288 -11.0288 -10.3056 -10.3056 -10.2869 -10.2869 -10.0609 -10.0609 -10.0543 -10.0543 -9.9959 -9.9959 -9.9867 -9.9867 -3.0416 -3.0416 2.9160 2.9160 3.6011 3.6011 3.8367 3.8367 5.6742 5.6742 6.4161 6.4161 8.1746 8.1746 8.1874 8.1874 k = 0.5000-0.1367 0.5157 ( 4576 PWs) bands (ev): -27.6034 -27.6034 -26.5982 -26.5982 -26.5944 -26.5944 -11.2964 -11.2964 -11.0505 -11.0505 -11.0294 -11.0294 -10.3054 -10.3054 -10.2867 -10.2867 -10.0609 -10.0609 -10.0540 -10.0540 -9.9960 -9.9960 -9.9875 -9.9875 -3.0412 -3.0412 2.9351 2.9351 3.5735 3.5735 3.8115 3.8115 5.7126 5.7126 6.4877 6.4877 8.1093 8.1093 8.1423 8.1423 k = 0.5000-0.1215 0.5264 ( 4576 PWs) bands (ev): -27.6034 -27.6034 -26.5980 -26.5980 -26.5946 -26.5946 -11.2964 -11.2964 -11.0500 -11.0500 -11.0299 -11.0299 -10.3051 -10.3051 -10.2865 -10.2865 -10.0609 -10.0609 -10.0537 -10.0537 -9.9960 -9.9960 -9.9884 -9.9884 -3.0408 -3.0408 2.9557 2.9557 3.5447 3.5447 3.7875 3.7875 5.7507 5.7507 6.5639 6.5639 8.0358 8.0359 8.0983 8.0983 k = 0.5000-0.1064 0.5372 ( 4576 PWs) bands (ev): -27.6034 -27.6034 -26.5978 -26.5978 -26.5948 -26.5948 -11.2964 -11.2964 -11.0495 -11.0495 -11.0305 -11.0305 -10.3048 -10.3048 -10.2863 -10.2863 -10.0608 -10.0608 -10.0534 -10.0534 -9.9960 -9.9960 -9.9892 -9.9892 -3.0405 -3.0405 2.9775 2.9775 3.5150 3.5150 3.7653 3.7653 5.7874 5.7874 6.6445 6.6445 7.9554 7.9554 8.0565 8.0565 k = 0.5000-0.0912 0.5479 ( 4574 PWs) bands (ev): -27.6034 -27.6034 -26.5976 -26.5976 -26.5950 -26.5950 -11.2964 -11.2964 -11.0490 -11.0490 -11.0310 -11.0310 -10.3046 -10.3046 -10.2862 -10.2862 -10.0608 -10.0608 -10.0532 -10.0532 -9.9959 -9.9959 -9.9901 -9.9901 -3.0401 -3.0401 3.0001 3.0001 3.4851 3.4851 3.7453 3.7453 5.8219 5.8219 6.7287 6.7287 7.8690 7.8690 8.0178 8.0178 k = 0.5000-0.0760 0.5587 ( 4580 PWs) bands (ev): -27.6034 -27.6034 -26.5974 -26.5974 -26.5952 -26.5952 -11.2963 -11.2963 -11.0485 -11.0485 -11.0315 -11.0315 -10.3044 -10.3044 -10.2860 -10.2860 -10.0607 -10.0607 -10.0529 -10.0529 -9.9958 -9.9958 -9.9909 -9.9909 -3.0398 -3.0398 3.0230 3.0230 3.4556 3.4556 3.7279 3.7279 5.8531 5.8531 6.8163 6.8163 7.7781 7.7781 7.9832 7.9832 k = 0.5000-0.0608 0.5694 ( 4576 PWs) bands (ev): -27.6034 -27.6034 -26.5972 -26.5972 -26.5954 -26.5954 -11.2963 -11.2963 -11.0480 -11.0480 -11.0320 -11.0320 -10.3042 -10.3042 -10.2859 -10.2859 -10.0607 -10.0607 -10.0527 -10.0527 -9.9956 -9.9956 -9.9917 -9.9917 -3.0396 -3.0396 3.0454 3.0454 3.4275 3.4275 3.7134 3.7134 5.8802 5.8802 6.9067 6.9067 7.6838 7.6838 7.9536 7.9536 k = 0.5000-0.0456 0.5801 ( 4584 PWs) bands (ev): -27.6034 -27.6034 -26.5970 -26.5970 -26.5956 -26.5956 -11.2963 -11.2963 -11.0477 -11.0477 -11.0324 -11.0324 -10.3040 -10.3040 -10.2858 -10.2858 -10.0606 -10.0606 -10.0526 -10.0526 -9.9954 -9.9954 -9.9924 -9.9924 -3.0394 -3.0394 3.0662 3.0662 3.4020 3.4020 3.7020 3.7020 5.9023 5.9023 6.9994 6.9994 7.5874 7.5874 7.9297 7.9297 k = 0.5000-0.0304 0.5909 ( 4578 PWs) bands (ev): -27.6034 -27.6034 -26.5968 -26.5968 -26.5958 -26.5958 -11.2963 -11.2963 -11.0474 -11.0474 -11.0327 -11.0327 -10.3039 -10.3039 -10.2857 -10.2857 -10.0606 -10.0606 -10.0524 -10.0524 -9.9951 -9.9951 -9.9931 -9.9931 -3.0392 -3.0392 3.0837 3.0837 3.3811 3.3811 3.6938 3.6938 5.9187 5.9187 7.0938 7.0938 7.4900 7.4900 7.9121 7.9121 k = 0.5000-0.0152 0.6016 ( 4582 PWs) bands (ev): -27.6034 -27.6034 -26.5965 -26.5965 -26.5961 -26.5961 -11.2963 -11.2963 -11.0472 -11.0472 -11.0329 -11.0329 -10.3038 -10.3038 -10.2857 -10.2857 -10.0606 -10.0606 -10.0524 -10.0524 -9.9947 -9.9947 -9.9937 -9.9937 -3.0391 -3.0391 3.0958 3.0958 3.3669 3.3669 3.6888 3.6888 5.9287 5.9287 7.1886 7.1886 7.3933 7.3933 7.9014 7.9014 k = 0.5000 0.0000 0.6124 ( 4600 PWs) bands (ev): -27.6034 -27.6034 -26.5963 -26.5963 -26.5963 -26.5963 -11.2963 -11.2963 -11.0471 -11.0471 -11.0329 -11.0329 -10.3038 -10.3038 -10.2857 -10.2857 -10.0606 -10.0606 -10.0524 -10.0524 -9.9943 -9.9943 -9.9942 -9.9942 -3.0391 -3.0391 3.1001 3.1001 3.3619 3.3619 3.6872 3.6872 5.9321 5.9321 7.2621 7.2621 7.3192 7.3192 7.8977 7.8977 k = 0.5000 0.0000 0.6124 ( 4600 PWs) bands (ev): -27.6034 -27.6034 -26.5963 -26.5963 -26.5963 -26.5963 -11.2963 -11.2963 -11.0471 -11.0471 -11.0329 -11.0329 -10.3038 -10.3038 -10.2857 -10.2857 -10.0606 -10.0606 -10.0524 -10.0524 -9.9943 -9.9943 -9.9942 -9.9942 -3.0391 -3.0391 3.1001 3.1001 3.3619 3.3619 3.6872 3.6872 5.9321 5.9321 7.2621 7.2621 7.3192 7.3192 7.8977 7.8977 k = 0.4911 0.0155 0.6124 ( 4579 PWs) bands (ev): -27.6034 -27.6034 -26.5964 -26.5964 -26.5962 -26.5962 -11.2963 -11.2963 -11.0471 -11.0471 -11.0329 -11.0329 -10.3038 -10.3038 -10.2857 -10.2857 -10.0605 -10.0605 -10.0524 -10.0524 -9.9946 -9.9946 -9.9939 -9.9939 -3.0392 -3.0392 3.0978 3.0978 3.3634 3.3634 3.6891 3.6891 5.9316 5.9316 7.2182 7.2182 7.3638 7.3638 7.8996 7.8996 k = 0.4821 0.0309 0.6124 ( 4577 PWs) bands (ev): -27.6034 -27.6034 -26.5966 -26.5966 -26.5960 -26.5960 -11.2963 -11.2963 -11.0472 -11.0472 -11.0328 -11.0328 -10.3038 -10.3038 -10.2857 -10.2857 -10.0605 -10.0605 -10.0524 -10.0524 -9.9949 -9.9949 -9.9936 -9.9936 -3.0394 -3.0394 3.0917 3.0917 3.3668 3.3668 3.6952 3.6952 5.9300 5.9300 7.1559 7.1559 7.4294 7.4294 7.9047 7.9047 k = 0.4732 0.0464 0.6124 ( 4583 PWs) bands (ev): -27.6034 -27.6034 -26.5967 -26.5967 -26.5959 -26.5959 -11.2963 -11.2963 -11.0472 -11.0472 -11.0327 -11.0327 -10.3038 -10.3038 -10.2857 -10.2857 -10.0604 -10.0604 -10.0524 -10.0524 -9.9952 -9.9952 -9.9933 -9.9933 -3.0396 -3.0396 3.0830 3.0830 3.3708 3.3708 3.7055 3.7055 5.9270 5.9270 7.0943 7.0943 7.4976 7.4976 7.9124 7.9124 k = 0.4643 0.0619 0.6124 ( 4585 PWs) bands (ev): -27.6034 -27.6034 -26.5968 -26.5968 -26.5958 -26.5958 -11.2963 -11.2963 -11.0473 -11.0473 -11.0326 -11.0326 -10.3038 -10.3038 -10.2857 -10.2857 -10.0603 -10.0603 -10.0524 -10.0524 -9.9955 -9.9955 -9.9931 -9.9931 -3.0400 -3.0400 3.0728 3.0728 3.3742 3.3742 3.7196 3.7196 5.9225 5.9225 7.0359 7.0359 7.5668 7.5668 7.9223 7.9223 k = 0.4554 0.0773 0.6124 ( 4579 PWs) bands (ev): -27.6034 -27.6034 -26.5969 -26.5969 -26.5956 -26.5956 -11.2963 -11.2963 -11.0474 -11.0474 -11.0324 -11.0324 -10.3037 -10.3037 -10.2858 -10.2858 -10.0602 -10.0602 -10.0525 -10.0525 -9.9958 -9.9958 -9.9930 -9.9930 -3.0404 -3.0404 3.0619 3.0619 3.3766 3.3766 3.7368 3.7368 5.9166 5.9166 6.9819 6.9819 7.6363 7.6363 7.9341 7.9341 k = 0.4464 0.0928 0.6124 ( 4579 PWs) bands (ev): -27.6034 -27.6034 -26.5970 -26.5970 -26.5955 -26.5955 -11.2962 -11.2962 -11.0475 -11.0475 -11.0322 -11.0322 -10.3037 -10.3037 -10.2858 -10.2858 -10.0600 -10.0600 -10.0526 -10.0526 -9.9960 -9.9960 -9.9929 -9.9929 -3.0408 -3.0408 3.0510 3.0510 3.3777 3.3777 3.7563 3.7563 5.9092 5.9092 6.9329 6.9329 7.7056 7.7056 7.9474 7.9474 k = 0.4375 0.1083 0.6124 ( 4573 PWs) bands (ev): -27.6034 -27.6034 -26.5971 -26.5971 -26.5954 -26.5954 -11.2962 -11.2962 -11.0476 -11.0476 -11.0321 -11.0321 -10.3037 -10.3037 -10.2858 -10.2858 -10.0598 -10.0598 -10.0526 -10.0526 -9.9962 -9.9962 -9.9928 -9.9928 -3.0412 -3.0412 3.0407 3.0407 3.3778 3.3778 3.7769 3.7769 5.9006 5.9006 6.8894 6.8894 7.7741 7.7741 7.9621 7.9621 k = 0.4286 0.1237 0.6124 ( 4577 PWs) bands (ev): -27.6034 -27.6034 -26.5972 -26.5972 -26.5954 -26.5954 -11.2962 -11.2962 -11.0477 -11.0477 -11.0319 -11.0319 -10.3038 -10.3038 -10.2858 -10.2858 -10.0596 -10.0596 -10.0527 -10.0527 -9.9963 -9.9963 -9.9927 -9.9927 -3.0416 -3.0416 3.0312 3.0312 3.3772 3.3772 3.7975 3.7975 5.8913 5.8913 6.8519 6.8519 7.8411 7.8411 7.9779 7.9779 k = 0.4196 0.1392 0.6124 ( 4567 PWs) bands (ev): -27.6034 -27.6034 -26.5973 -26.5973 -26.5953 -26.5953 -11.2962 -11.2962 -11.0478 -11.0478 -11.0317 -11.0317 -10.3038 -10.3038 -10.2857 -10.2857 -10.0595 -10.0595 -10.0528 -10.0528 -9.9965 -9.9965 -9.9927 -9.9927 -3.0420 -3.0420 3.0228 3.0228 3.3761 3.3761 3.8171 3.8171 5.8817 5.8817 6.8203 6.8203 7.9055 7.9055 7.9944 7.9944 k = 0.4107 0.1546 0.6124 ( 4573 PWs) bands (ev): -27.6034 -27.6034 -26.5973 -26.5973 -26.5952 -26.5952 -11.2962 -11.2962 -11.0479 -11.0479 -11.0316 -11.0316 -10.3038 -10.3038 -10.2857 -10.2857 -10.0593 -10.0593 -10.0529 -10.0529 -9.9966 -9.9966 -9.9927 -9.9927 -3.0423 -3.0423 3.0158 3.0158 3.3748 3.3748 3.8345 3.8345 5.8726 5.8726 6.7947 6.7947 7.9658 7.9658 8.0116 8.0116 k = 0.4018 0.1701 0.6124 ( 4568 PWs) bands (ev): -27.6034 -27.6034 -26.5974 -26.5974 -26.5952 -26.5952 -11.2962 -11.2962 -11.0480 -11.0480 -11.0315 -11.0315 -10.3038 -10.3038 -10.2857 -10.2857 -10.0591 -10.0591 -10.0530 -10.0530 -9.9967 -9.9967 -9.9926 -9.9926 -3.0426 -3.0426 3.0102 3.0102 3.3736 3.3736 3.8491 3.8491 5.8646 5.8646 6.7750 6.7750 8.0186 8.0186 8.0300 8.0300 k = 0.3929 0.1856 0.6124 ( 4572 PWs) bands (ev): -27.6034 -27.6034 -26.5974 -26.5974 -26.5951 -26.5951 -11.2962 -11.2962 -11.0480 -11.0480 -11.0314 -11.0314 -10.3038 -10.3038 -10.2857 -10.2857 -10.0590 -10.0590 -10.0531 -10.0531 -9.9967 -9.9967 -9.9926 -9.9926 -3.0428 -3.0428 3.0061 3.0061 3.3726 3.3726 3.8600 3.8600 5.8583 5.8583 6.7612 6.7612 8.0429 8.0429 8.0663 8.0663 k = 0.3839 0.2010 0.6124 ( 4584 PWs) bands (ev): -27.6034 -27.6034 -26.5974 -26.5974 -26.5951 -26.5951 -11.2962 -11.2962 -11.0481 -11.0481 -11.0313 -11.0313 -10.3038 -10.3038 -10.2857 -10.2857 -10.0590 -10.0590 -10.0531 -10.0531 -9.9968 -9.9968 -9.9926 -9.9926 -3.0429 -3.0429 3.0036 3.0036 3.3719 3.3719 3.8668 3.8668 5.8543 5.8543 6.7529 6.7529 8.0557 8.0557 8.0966 8.0966 k = 0.3750 0.2165 0.6124 ( 4580 PWs) bands (ev): -27.6034 -27.6034 -26.5974 -26.5974 -26.5951 -26.5951 -11.2962 -11.2962 -11.0481 -11.0481 -11.0313 -11.0313 -10.3038 -10.3038 -10.2857 -10.2857 -10.0589 -10.0589 -10.0532 -10.0532 -9.9968 -9.9968 -9.9926 -9.9926 -3.0430 -3.0430 3.0028 3.0028 3.3717 3.3717 3.8691 3.8691 5.8529 5.8529 6.7501 6.7501 8.0608 8.0608 8.1076 8.1076 k = 0.3750 0.2165 0.6124 ( 4580 PWs) bands (ev): -27.6034 -27.6034 -26.5974 -26.5974 -26.5951 -26.5951 -11.2962 -11.2962 -11.0481 -11.0481 -11.0313 -11.0313 -10.3038 -10.3038 -10.2857 -10.2857 -10.0589 -10.0589 -10.0532 -10.0532 -9.9968 -9.9968 -9.9926 -9.9926 -3.0430 -3.0430 3.0028 3.0028 3.3717 3.3717 3.8691 3.8691 5.8529 5.8529 6.7501 6.7501 8.0608 8.0608 8.1076 8.1076 k = 0.3656 0.2111 0.5971 ( 4568 PWs) bands (ev): -27.6034 -27.6034 -26.5972 -26.5972 -26.5953 -26.5953 -11.2961 -11.2961 -11.0473 -11.0473 -11.0319 -11.0319 -10.3034 -10.3034 -10.2854 -10.2854 -10.0584 -10.0584 -10.0528 -10.0528 -9.9972 -9.9972 -9.9938 -9.9938 -3.0437 -3.0437 3.0214 3.0214 3.3368 3.3368 3.8651 3.8651 5.9011 5.9011 6.8249 6.8249 8.0147 8.0147 8.0780 8.0780 k = 0.3563 0.2057 0.5818 ( 4568 PWs) bands (ev): -27.6034 -27.6034 -26.5969 -26.5969 -26.5956 -26.5956 -11.2961 -11.2961 -11.0466 -11.0466 -11.0324 -11.0324 -10.3030 -10.3030 -10.2852 -10.2852 -10.0579 -10.0579 -10.0524 -10.0524 -9.9981 -9.9981 -9.9946 -9.9946 -3.0446 -3.0446 3.0365 3.0365 3.3083 3.3083 3.8618 3.8618 5.9511 5.9511 6.8961 6.8961 7.9695 7.9695 8.0493 8.0493 k = 0.3469 0.2003 0.5664 ( 4560 PWs) bands (ev): -27.6034 -27.6034 -26.5967 -26.5967 -26.5958 -26.5958 -11.2960 -11.2960 -11.0458 -11.0458 -11.0330 -11.0330 -10.3026 -10.3026 -10.2850 -10.2850 -10.0574 -10.0574 -10.0519 -10.0519 -9.9995 -9.9995 -9.9950 -9.9950 -3.0459 -3.0459 3.0452 3.0452 3.2892 3.2892 3.8592 3.8592 6.0028 6.0028 6.9616 6.9616 7.9250 7.9250 8.0215 8.0215 k = 0.3375 0.1949 0.5511 ( 4548 PWs) bands (ev): -27.6034 -27.6034 -26.5963 -26.5963 -26.5961 -26.5961 -11.2959 -11.2959 -11.0450 -11.0450 -11.0335 -11.0335 -10.3021 -10.3021 -10.2848 -10.2848 -10.0570 -10.0570 -10.0513 -10.0513 -10.0012 -10.0012 -9.9951 -9.9951 -3.0475 -3.0475 3.0452 3.0452 3.2821 3.2821 3.8571 3.8571 6.0561 6.0561 7.0189 7.0189 7.8814 7.8814 7.9947 7.9947 k = 0.3281 0.1894 0.5358 ( 4546 PWs) bands (ev): -27.6034 -27.6034 -26.5963 -26.5963 -26.5961 -26.5961 -11.2958 -11.2958 -11.0441 -11.0441 -11.0340 -11.0340 -10.3017 -10.3017 -10.2846 -10.2846 -10.0567 -10.0567 -10.0504 -10.0504 -10.0032 -10.0032 -9.9951 -9.9951 -3.0495 -3.0495 3.0363 3.0363 3.2874 3.2874 3.8556 3.8556 6.1106 6.1106 7.0655 7.0655 7.8383 7.8383 7.9689 7.9689 k = 0.3187 0.1840 0.5205 ( 4554 PWs) bands (ev): -27.6035 -27.6035 -26.5965 -26.5965 -26.5958 -26.5958 -11.2957 -11.2957 -11.0433 -11.0433 -11.0345 -11.0345 -10.3014 -10.3014 -10.2844 -10.2844 -10.0565 -10.0565 -10.0494 -10.0494 -10.0053 -10.0053 -9.9950 -9.9950 -3.0519 -3.0519 3.0209 3.0209 3.3027 3.3027 3.8548 3.8548 6.1661 6.1661 7.0991 7.0991 7.7959 7.7959 7.9438 7.9440 k = 0.3094 0.1786 0.5052 ( 4558 PWs) bands (ev): -27.6035 -27.6035 -26.5968 -26.5968 -26.5955 -26.5955 -11.2956 -11.2956 -11.0425 -11.0425 -11.0349 -11.0349 -10.3011 -10.3011 -10.2841 -10.2841 -10.0564 -10.0564 -10.0482 -10.0482 -10.0075 -10.0075 -9.9948 -9.9948 -3.0547 -3.0547 3.0020 3.0020 3.3249 3.3249 3.8547 3.8547 6.2221 6.2221 7.1180 7.1180 7.7541 7.7541 7.8723 7.8723 k = 0.3000 0.1732 0.4899 ( 4556 PWs) bands (ev): -27.6035 -27.6035 -26.5971 -26.5971 -26.5952 -26.5952 -11.2955 -11.2955 -11.0416 -11.0416 -11.0352 -11.0352 -10.3009 -10.3009 -10.2838 -10.2838 -10.0564 -10.0564 -10.0467 -10.0467 -10.0099 -10.0099 -9.9945 -9.9945 -3.0579 -3.0579 2.9824 2.9824 3.3515 3.3515 3.8554 3.8554 6.2780 6.2780 7.1224 7.1224 7.7126 7.7126 7.7996 7.7996 k = 0.2906 0.1678 0.4746 ( 4560 PWs) bands (ev): -27.6036 -27.6036 -26.5974 -26.5974 -26.5949 -26.5949 -11.2954 -11.2954 -11.0408 -11.0408 -11.0355 -11.0355 -10.3008 -10.3008 -10.2834 -10.2834 -10.0566 -10.0566 -10.0451 -10.0451 -10.0123 -10.0123 -9.9942 -9.9942 -3.0616 -3.0616 2.9636 2.9636 3.3806 3.3806 3.8568 3.8568 6.3329 6.3329 7.1135 7.1135 7.6713 7.6713 7.7312 7.7312 k = 0.2812 0.1624 0.4593 ( 4580 PWs) bands (ev): -27.6036 -27.6036 -26.5977 -26.5977 -26.5947 -26.5947 -11.2953 -11.2953 -11.0401 -11.0401 -11.0357 -11.0357 -10.3009 -10.3009 -10.2830 -10.2830 -10.0568 -10.0568 -10.0433 -10.0433 -10.0148 -10.0148 -9.9938 -9.9938 -3.0658 -3.0658 2.9468 2.9468 3.4110 3.4110 3.8591 3.8591 6.3859 6.3859 7.0940 7.0940 7.6298 7.6298 7.6676 7.6676 k = 0.2719 0.1570 0.4440 ( 4578 PWs) bands (ev): -27.6037 -27.6037 -26.5980 -26.5980 -26.5943 -26.5943 -11.2952 -11.2952 -11.0393 -11.0393 -11.0358 -11.0358 -10.3011 -10.3011 -10.2823 -10.2823 -10.0571 -10.0571 -10.0413 -10.0413 -10.0174 -10.0174 -9.9934 -9.9934 -3.0705 -3.0705 2.9326 2.9326 3.4420 3.4420 3.8623 3.8623 6.4352 6.4352 7.0674 7.0674 7.5866 7.5866 7.6106 7.6106 k = 0.2625 0.1516 0.4287 ( 4580 PWs) bands (ev): -27.6037 -27.6037 -26.5982 -26.5982 -26.5940 -26.5940 -11.2950 -11.2950 -11.0386 -11.0386 -11.0358 -11.0358 -10.3016 -10.3016 -10.2816 -10.2816 -10.0575 -10.0575 -10.0392 -10.0392 -10.0200 -10.0200 -9.9929 -9.9929 -3.0757 -3.0757 2.9215 2.9215 3.4729 3.4729 3.8666 3.8666 6.4784 6.4784 7.0374 7.0374 7.5400 7.5400 7.5623 7.5623 k = 0.2531 0.1461 0.4134 ( 4580 PWs) bands (ev): -27.6038 -27.6038 -26.5985 -26.5985 -26.5937 -26.5937 -11.2949 -11.2949 -11.0380 -11.0380 -11.0357 -11.0357 -10.3022 -10.3022 -10.2806 -10.2806 -10.0580 -10.0580 -10.0370 -10.0370 -10.0227 -10.0227 -9.9924 -9.9924 -3.0813 -3.0813 2.9137 2.9137 3.5033 3.5033 3.8719 3.8719 6.5121 6.5121 7.0084 7.0084 7.4925 7.4925 7.5202 7.5202 k = 0.2437 0.1407 0.3980 ( 4584 PWs) bands (ev): -27.6038 -27.6038 -26.5988 -26.5988 -26.5934 -26.5934 -11.2947 -11.2947 -11.0376 -11.0376 -11.0354 -11.0354 -10.3031 -10.3031 -10.2795 -10.2795 -10.0586 -10.0586 -10.0346 -10.0346 -10.0255 -10.0255 -9.9919 -9.9919 -3.0874 -3.0874 2.9096 2.9096 3.5325 3.5325 3.8783 3.8783 6.5319 6.5319 6.9854 6.9854 7.4483 7.4483 7.4804 7.4804 k = 0.2344 0.1353 0.3827 ( 4588 PWs) bands (ev): -27.6039 -27.6039 -26.5991 -26.5991 -26.5931 -26.5931 -11.2946 -11.2946 -11.0372 -11.0372 -11.0350 -11.0350 -10.3041 -10.3041 -10.2783 -10.2783 -10.0592 -10.0592 -10.0322 -10.0322 -10.0282 -10.0282 -9.9913 -9.9913 -3.0940 -3.0940 2.9092 2.9092 3.5605 3.5605 3.8859 3.8859 6.5334 6.5334 6.9729 6.9729 7.4087 7.4087 7.4418 7.4418 k = 0.2250 0.1299 0.3674 ( 4588 PWs) bands (ev): -27.6039 -27.6039 -26.5993 -26.5993 -26.5928 -26.5928 -11.2944 -11.2944 -11.0368 -11.0368 -11.0344 -11.0344 -10.3053 -10.3053 -10.2769 -10.2769 -10.0598 -10.0598 -10.0312 -10.0312 -10.0293 -10.0293 -9.9907 -9.9907 -3.1010 -3.1010 2.9126 2.9126 3.5867 3.5867 3.8947 3.8947 6.5146 6.5146 6.9725 6.9725 7.3742 7.3742 7.4039 7.4039 k = 0.2156 0.1245 0.3521 ( 4593 PWs) bands (ev): -27.6040 -27.6040 -26.5996 -26.5996 -26.5925 -26.5925 -11.2942 -11.2942 -11.0365 -11.0365 -11.0339 -11.0339 -10.3067 -10.3067 -10.2755 -10.2755 -10.0605 -10.0605 -10.0339 -10.0339 -10.0268 -10.0268 -9.9901 -9.9901 -3.1084 -3.1084 2.9200 2.9200 3.6111 3.6111 3.9045 3.9045 6.4772 6.4772 6.9820 6.9820 7.3446 7.3446 7.3673 7.3673 k = 0.2062 0.1191 0.3368 ( 4593 PWs) bands (ev): -27.6040 -27.6040 -26.5999 -26.5999 -26.5922 -26.5922 -11.2941 -11.2941 -11.0362 -11.0362 -11.0333 -11.0333 -10.3082 -10.3082 -10.2739 -10.2739 -10.0613 -10.0613 -10.0367 -10.0367 -10.0240 -10.0240 -9.9894 -9.9894 -3.1161 -3.1161 2.9313 2.9313 3.6336 3.6336 3.9152 3.9152 6.4254 6.4254 6.9966 6.9966 7.3177 7.3177 7.3341 7.3341 k = 0.1969 0.1137 0.3215 ( 4603 PWs) bands (ev): -27.6041 -27.6041 -26.6001 -26.6001 -26.5919 -26.5919 -11.2939 -11.2939 -11.0358 -11.0358 -11.0327 -11.0327 -10.3098 -10.3098 -10.2722 -10.2722 -10.0621 -10.0621 -10.0395 -10.0395 -10.0212 -10.0212 -9.9887 -9.9887 -3.1242 -3.1242 2.9465 2.9465 3.6542 3.6542 3.9268 3.9268 6.3629 6.3629 7.0122 7.0122 7.2868 7.2868 7.3112 7.3112 k = 0.1875 0.1083 0.3062 ( 4597 PWs) bands (ev): -27.6042 -27.6042 -26.6004 -26.6004 -26.5916 -26.5916 -11.2937 -11.2937 -11.0354 -11.0354 -11.0321 -11.0321 -10.3115 -10.3115 -10.2705 -10.2705 -10.0630 -10.0630 -10.0423 -10.0423 -10.0183 -10.0183 -9.9880 -9.9880 -3.1325 -3.1325 2.9657 2.9657 3.6729 3.6729 3.9389 3.9389 6.2925 6.2925 7.0254 7.0254 7.2523 7.2523 7.2982 7.2982 k = 0.1781 0.1028 0.2909 ( 4591 PWs) bands (ev): -27.6042 -27.6042 -26.6006 -26.6006 -26.5913 -26.5913 -11.2935 -11.2935 -11.0350 -11.0350 -11.0316 -11.0316 -10.3132 -10.3132 -10.2687 -10.2687 -10.0639 -10.0639 -10.0451 -10.0451 -10.0154 -10.0154 -9.9873 -9.9873 -3.1410 -3.1410 2.9888 2.9888 3.6899 3.6899 3.9512 3.9512 6.2162 6.2162 7.0343 7.0343 7.2173 7.2173 7.2918 7.2918 k = 0.1688 0.0974 0.2756 ( 4597 PWs) bands (ev): -27.6043 -27.6043 -26.6008 -26.6008 -26.5911 -26.5911 -11.2933 -11.2933 -11.0345 -11.0345 -11.0311 -11.0311 -10.3151 -10.3151 -10.2669 -10.2669 -10.0648 -10.0648 -10.0478 -10.0478 -10.0124 -10.0124 -9.9866 -9.9866 -3.1497 -3.1497 3.0156 3.0156 3.7054 3.7054 3.9636 3.9636 6.1351 6.1351 7.0381 7.0381 7.1827 7.1827 7.2911 7.2911 k = 0.1594 0.0920 0.2603 ( 4597 PWs) bands (ev): -27.6043 -27.6043 -26.6010 -26.6010 -26.5908 -26.5908 -11.2931 -11.2931 -11.0340 -11.0340 -11.0306 -11.0306 -10.3170 -10.3170 -10.2651 -10.2651 -10.0657 -10.0657 -10.0505 -10.0505 -10.0095 -10.0095 -9.9859 -9.9859 -3.1584 -3.1584 3.0462 3.0462 3.7197 3.7197 3.9757 3.9757 6.0503 6.0503 7.0365 7.0365 7.1488 7.1488 7.2958 7.2958 k = 0.1500 0.0866 0.2449 ( 4593 PWs) bands (ev): -27.6044 -27.6044 -26.6012 -26.6012 -26.5905 -26.5905 -11.2929 -11.2929 -11.0334 -11.0334 -11.0301 -11.0301 -10.3188 -10.3188 -10.2633 -10.2633 -10.0666 -10.0666 -10.0530 -10.0530 -10.0066 -10.0066 -9.9852 -9.9852 -3.1672 -3.1672 3.0802 3.0802 3.7330 3.7330 3.9872 3.9872 5.9622 5.9622 7.0300 7.0300 7.1158 7.1158 7.3054 7.3054 k = 0.1406 0.0812 0.2296 ( 4589 PWs) bands (ev): -27.6044 -27.6044 -26.6013 -26.6013 -26.5903 -26.5903 -11.2927 -11.2927 -11.0329 -11.0329 -11.0297 -11.0297 -10.3207 -10.3207 -10.2615 -10.2615 -10.0676 -10.0676 -10.0556 -10.0556 -10.0037 -10.0037 -9.9845 -9.9845 -3.1759 -3.1759 3.1175 3.1175 3.7456 3.7456 3.9982 3.9982 5.8715 5.8715 7.0191 7.0191 7.0837 7.0837 7.3195 7.3195 k = 0.1313 0.0758 0.2143 ( 4599 PWs) bands (ev): -27.6045 -27.6045 -26.6016 -26.6016 -26.5900 -26.5900 -11.2925 -11.2925 -11.0323 -11.0323 -11.0293 -11.0293 -10.3226 -10.3226 -10.2597 -10.2597 -10.0685 -10.0685 -10.0580 -10.0580 -10.0009 -10.0009 -9.9838 -9.9838 -3.1844 -3.1844 3.1579 3.1579 3.7578 3.7578 4.0083 4.0083 5.7787 5.7787 7.0047 7.0047 7.0528 7.0528 7.3376 7.3376 k = 0.1219 0.0704 0.1990 ( 4603 PWs) bands (ev): -27.6046 -27.6046 -26.6018 -26.6018 -26.5898 -26.5898 -11.2924 -11.2924 -11.0317 -11.0317 -11.0290 -11.0290 -10.3244 -10.3244 -10.2580 -10.2580 -10.0694 -10.0694 -10.0603 -10.0603 -9.9982 -9.9982 -9.9832 -9.9832 -3.1928 -3.1928 3.2010 3.2010 3.7699 3.7699 4.0175 4.0175 5.6842 5.6842 6.9878 6.9878 7.0231 7.0231 7.3592 7.3592 k = 0.1125 0.0650 0.1837 ( 4603 PWs) bands (ev): -27.6046 -27.6046 -26.6019 -26.6019 -26.5896 -26.5896 -11.2922 -11.2922 -11.0311 -11.0311 -11.0286 -11.0286 -10.3262 -10.3262 -10.2563 -10.2563 -10.0703 -10.0703 -10.0625 -10.0625 -9.9956 -9.9956 -9.9826 -9.9826 -3.2009 -3.2009 3.2463 3.2463 3.7823 3.7823 4.0259 4.0259 5.5886 5.5886 6.9691 6.9691 6.9949 6.9949 7.3836 7.3836 k = 0.1031 0.0595 0.1684 ( 4601 PWs) bands (ev): -27.6047 -27.6047 -26.6020 -26.6020 -26.5894 -26.5894 -11.2920 -11.2920 -11.0305 -11.0305 -11.0283 -11.0283 -10.3279 -10.3279 -10.2547 -10.2547 -10.0712 -10.0712 -10.0646 -10.0646 -9.9931 -9.9931 -9.9820 -9.9820 -3.2086 -3.2086 3.2933 3.2933 3.7954 3.7954 4.0334 4.0334 5.4923 5.4923 6.9496 6.9496 6.9682 6.9682 7.4102 7.4102 k = 0.0938 0.0541 0.1531 ( 4595 PWs) bands (ev): -27.6047 -27.6047 -26.6022 -26.6022 -26.5892 -26.5892 -11.2918 -11.2918 -11.0300 -11.0300 -11.0281 -11.0281 -10.3295 -10.3295 -10.2532 -10.2532 -10.0720 -10.0720 -10.0665 -10.0665 -9.9907 -9.9907 -9.9814 -9.9814 -3.2160 -3.2160 3.3412 3.3412 3.8097 3.8097 4.0400 4.0400 5.3959 5.3959 6.9299 6.9299 6.9433 6.9433 7.4383 7.4383 k = 0.0844 0.0487 0.1378 ( 4597 PWs) bands (ev): -27.6048 -27.6048 -26.6023 -26.6023 -26.5890 -26.5890 -11.2917 -11.2917 -11.0294 -11.0294 -11.0278 -11.0278 -10.3310 -10.3310 -10.2518 -10.2518 -10.0728 -10.0728 -10.0683 -10.0683 -9.9886 -9.9886 -9.9809 -9.9809 -3.2228 -3.2228 3.3889 3.3889 3.8260 3.8260 4.0457 4.0457 5.2999 5.2999 6.9107 6.9107 6.9201 6.9201 7.4671 7.4671 k = 0.0750 0.0433 0.1225 ( 4597 PWs) bands (ev): -27.6048 -27.6048 -26.6024 -26.6024 -26.5889 -26.5889 -11.2916 -11.2916 -11.0289 -11.0289 -11.0276 -11.0276 -10.3324 -10.3324 -10.2505 -10.2505 -10.0735 -10.0735 -10.0700 -10.0700 -9.9865 -9.9865 -9.9804 -9.9804 -3.2291 -3.2291 3.4352 3.4352 3.8452 3.8452 4.0507 4.0507 5.2051 5.2051 6.8924 6.8924 6.8990 6.8990 7.4958 7.4958 k = 0.0656 0.0379 0.1072 ( 4595 PWs) bands (ev): -27.6048 -27.6048 -26.6025 -26.6025 -26.5887 -26.5887 -11.2914 -11.2914 -11.0285 -11.0285 -11.0274 -11.0274 -10.3336 -10.3336 -10.2494 -10.2494 -10.0742 -10.0742 -10.0714 -10.0714 -9.9847 -9.9847 -9.9800 -9.9800 -3.2348 -3.2348 3.4786 3.4786 3.8682 3.8682 4.0550 4.0550 5.1123 5.1123 6.8754 6.8754 6.8800 6.8800 7.5235 7.5235 k = 0.0563 0.0325 0.0919 ( 4593 PWs) bands (ev): -27.6049 -27.6049 -26.6026 -26.6026 -26.5886 -26.5886 -11.2913 -11.2913 -11.0281 -11.0281 -11.0273 -11.0273 -10.3348 -10.3348 -10.2483 -10.2483 -10.0747 -10.0747 -10.0727 -10.0727 -9.9831 -9.9831 -9.9796 -9.9796 -3.2399 -3.2399 3.5175 3.5175 3.8957 3.8957 4.0586 4.0586 5.0225 5.0225 6.8602 6.8602 6.8632 6.8632 7.5493 7.5493 k = 0.0469 0.0271 0.0765 ( 4605 PWs) bands (ev): -27.6049 -27.6049 -26.6027 -26.6027 -26.5885 -26.5885 -11.2912 -11.2912 -11.0277 -11.0277 -11.0271 -11.0271 -10.3357 -10.3357 -10.2475 -10.2475 -10.0752 -10.0752 -10.0738 -10.0738 -9.9817 -9.9817 -9.9793 -9.9793 -3.2443 -3.2443 3.5505 3.5505 3.9280 3.9280 4.0616 4.0616 4.9371 4.9371 6.8468 6.8468 6.8488 6.8488 7.5725 7.5725 k = 0.0375 0.0217 0.0612 ( 4611 PWs) bands (ev): -27.6050 -27.6050 -26.6028 -26.6028 -26.5884 -26.5884 -11.2911 -11.2911 -11.0274 -11.0274 -11.0270 -11.0270 -10.3365 -10.3365 -10.2467 -10.2467 -10.0757 -10.0757 -10.0748 -10.0748 -9.9806 -9.9806 -9.9790 -9.9790 -3.2479 -3.2479 3.5769 3.5769 3.9640 3.9640 4.0639 4.0639 4.8580 4.8580 6.8357 6.8357 6.8369 6.8369 7.5918 7.5918 k = 0.0281 0.0162 0.0459 ( 4611 PWs) bands (ev): -27.6050 -27.6050 -26.6028 -26.6028 -26.5884 -26.5884 -11.2911 -11.2911 -11.0271 -11.0271 -11.0269 -11.0269 -10.3372 -10.3372 -10.2462 -10.2462 -10.0760 -10.0760 -10.0755 -10.0755 -9.9797 -9.9797 -9.9788 -9.9788 -3.2508 -3.2508 3.5966 3.5966 4.0011 4.0011 4.0658 4.0658 4.7880 4.7880 6.8269 6.8269 6.8275 6.8275 7.6060 7.6060 k = 0.0187 0.0108 0.0306 ( 4619 PWs) bands (ev): -27.6050 -27.6050 -26.6029 -26.6029 -26.5884 -26.5884 -11.2910 -11.2910 -11.0270 -11.0270 -11.0269 -11.0269 -10.3376 -10.3376 -10.2457 -10.2457 -10.0762 -10.0762 -10.0760 -10.0760 -9.9790 -9.9790 -9.9786 -9.9786 -3.2528 -3.2528 3.6100 3.6100 4.0348 4.0348 4.0671 4.0671 4.7314 4.7314 6.8205 6.8205 6.8208 6.8208 7.6137 7.6137 k = 0.0094 0.0054 0.0153 ( 4613 PWs) bands (ev): -27.6050 -27.6050 -26.6029 -26.6029 -26.5883 -26.5883 -11.2910 -11.2910 -11.0269 -11.0269 -11.0268 -11.0268 -10.3379 -10.3379 -10.2455 -10.2455 -10.0764 -10.0764 -10.0763 -10.0763 -9.9786 -9.9786 -9.9785 -9.9785 -3.2541 -3.2541 3.6178 3.6178 4.0591 4.0591 4.0678 4.0678 4.6937 4.6937 6.8166 6.8166 6.8167 6.8167 7.6162 7.6162 k = 0.0000 0.0000 0.0000 ( 4621 PWs) bands (ev): -27.6050 -27.6050 -26.6028 -26.6028 -26.5884 -26.5884 -11.2910 -11.2910 -11.0268 -11.0268 -11.0268 -11.0268 -10.3380 -10.3380 -10.2454 -10.2454 -10.0764 -10.0764 -10.0764 -10.0764 -9.9785 -9.9785 -9.9785 -9.9785 -3.2545 -3.2545 3.6203 3.6203 4.0681 4.0681 4.0681 4.0681 4.6802 4.6802 6.8154 6.8154 6.8154 6.8154 7.6166 7.6166 k = 0.0000 0.0000 0.0000 ( 4621 PWs) bands (ev): -27.6050 -27.6050 -26.6028 -26.6028 -26.5884 -26.5884 -11.2910 -11.2910 -11.0268 -11.0268 -11.0268 -11.0268 -10.3380 -10.3380 -10.2454 -10.2454 -10.0764 -10.0764 -10.0764 -10.0764 -9.9785 -9.9785 -9.9785 -9.9785 -3.2545 -3.2545 3.6203 3.6203 4.0681 4.0681 4.0681 4.0681 4.6802 4.6802 6.8154 6.8154 6.8154 6.8154 7.6166 7.6166 k = 0.0152 0.0087 0.0062 ( 4615 PWs) bands (ev): -27.6050 -27.6050 -26.6029 -26.6029 -26.5883 -26.5883 -11.2910 -11.2910 -11.0269 -11.0269 -11.0269 -11.0269 -10.3379 -10.3379 -10.2455 -10.2455 -10.0764 -10.0764 -10.0763 -10.0763 -9.9786 -9.9786 -9.9786 -9.9786 -3.2541 -3.2541 3.6178 3.6178 4.0593 4.0593 4.0678 4.0678 4.6934 4.6934 6.8166 6.8166 6.8167 6.8167 7.6162 7.6162 k = 0.0303 0.0175 0.0124 ( 4615 PWs) bands (ev): -27.6050 -27.6050 -26.6029 -26.6029 -26.5883 -26.5883 -11.2910 -11.2910 -11.0269 -11.0269 -11.0269 -11.0269 -10.3376 -10.3376 -10.2457 -10.2457 -10.0762 -10.0762 -10.0761 -10.0761 -9.9790 -9.9790 -9.9787 -9.9787 -3.2529 -3.2529 3.6102 3.6102 4.0355 4.0355 4.0669 4.0669 4.7305 4.7305 6.8204 6.8204 6.8206 6.8206 7.6145 7.6145 k = 0.0455 0.0262 0.0186 ( 4615 PWs) bands (ev): -27.6050 -27.6050 -26.6028 -26.6028 -26.5884 -26.5884 -11.2911 -11.2911 -11.0271 -11.0271 -11.0270 -11.0270 -10.3372 -10.3372 -10.2461 -10.2461 -10.0759 -10.0759 -10.0756 -10.0756 -9.9795 -9.9795 -9.9789 -9.9789 -3.2508 -3.2508 3.5971 3.5971 4.0023 4.0023 4.0656 4.0656 4.7862 4.7862 6.8268 6.8268 6.8272 6.8272 7.6093 7.6093 k = 0.0606 0.0350 0.0247 ( 4609 PWs) bands (ev): -27.6050 -27.6050 -26.6028 -26.6028 -26.5884 -26.5884 -11.2911 -11.2911 -11.0273 -11.0273 -11.0271 -11.0271 -10.3366 -10.3366 -10.2467 -10.2467 -10.0755 -10.0755 -10.0750 -10.0750 -9.9803 -9.9803 -9.9792 -9.9792 -3.2480 -3.2480 3.5779 3.5779 3.9656 3.9656 4.0636 4.0636 4.8551 4.8551 6.8355 6.8355 6.8363 6.8363 7.5991 7.5991 k = 0.0758 0.0437 0.0309 ( 4600 PWs) bands (ev): -27.6049 -27.6049 -26.6027 -26.6027 -26.5885 -26.5885 -11.2912 -11.2912 -11.0275 -11.0275 -11.0273 -11.0273 -10.3358 -10.3358 -10.2474 -10.2474 -10.0749 -10.0749 -10.0742 -10.0742 -9.9813 -9.9813 -9.9796 -9.9796 -3.2445 -3.2445 3.5522 3.5522 3.9297 3.9297 4.0612 4.0612 4.9332 4.9332 6.8467 6.8467 6.8479 6.8479 7.5847 7.5847 k = 0.0909 0.0525 0.0371 ( 4594 PWs) bands (ev): -27.6049 -27.6049 -26.6026 -26.6026 -26.5886 -26.5886 -11.2913 -11.2913 -11.0278 -11.0278 -11.0275 -11.0275 -10.3348 -10.3348 -10.2483 -10.2483 -10.0743 -10.0743 -10.0733 -10.0733 -9.9825 -9.9825 -9.9801 -9.9801 -3.2402 -3.2402 3.5198 3.5198 3.8973 3.8973 4.0583 4.0583 5.0176 5.0176 6.8601 6.8601 6.8618 6.8618 7.5677 7.5677 k = 0.1061 0.0612 0.0433 ( 4594 PWs) bands (ev): -27.6048 -27.6048 -26.6025 -26.6025 -26.5887 -26.5887 -11.2914 -11.2914 -11.0281 -11.0281 -11.0277 -11.0277 -10.3337 -10.3337 -10.2493 -10.2493 -10.0735 -10.0735 -10.0722 -10.0722 -9.9839 -9.9839 -9.9807 -9.9807 -3.2352 -3.2352 3.4815 3.4815 3.8695 3.8695 4.0550 4.0550 5.1063 5.1063 6.8757 6.8757 6.8780 6.8780 7.5492 7.5492 k = 0.1212 0.0700 0.0495 ( 4594 PWs) bands (ev): -27.6048 -27.6048 -26.6024 -26.6024 -26.5889 -26.5889 -11.2915 -11.2915 -11.0285 -11.0285 -11.0280 -11.0280 -10.3325 -10.3325 -10.2504 -10.2504 -10.0726 -10.0726 -10.0710 -10.0710 -9.9854 -9.9854 -9.9814 -9.9814 -3.2296 -3.2296 3.4382 3.4382 3.8465 3.8465 4.0512 4.0512 5.1976 5.1976 6.8934 6.8934 6.8963 6.8963 7.5304 7.5304 k = 0.1364 0.0787 0.0557 ( 4597 PWs) bands (ev): -27.6048 -27.6048 -26.6023 -26.6023 -26.5890 -26.5890 -11.2917 -11.2917 -11.0289 -11.0289 -11.0283 -11.0283 -10.3311 -10.3311 -10.2516 -10.2516 -10.0716 -10.0716 -10.0697 -10.0697 -9.9871 -9.9871 -9.9821 -9.9821 -3.2235 -3.2235 3.3916 3.3916 3.8274 3.8274 4.0471 4.0471 5.2905 5.2905 6.9129 6.9129 6.9166 6.9166 7.5125 7.5125 k = 0.1515 0.0875 0.0619 ( 4594 PWs) bands (ev): -27.6047 -27.6047 -26.6022 -26.6022 -26.5892 -26.5892 -11.2918 -11.2918 -11.0293 -11.0293 -11.0286 -11.0286 -10.3297 -10.3297 -10.2529 -10.2529 -10.0706 -10.0706 -10.0683 -10.0683 -9.9890 -9.9890 -9.9829 -9.9829 -3.2167 -3.2167 3.3428 3.3428 3.8116 3.8116 4.0428 4.0428 5.3838 5.3838 6.9342 6.9342 6.9386 6.9386 7.4966 7.4966 k = 0.1667 0.0962 0.0680 ( 4606 PWs) bands (ev): -27.6047 -27.6047 -26.6020 -26.6020 -26.5894 -26.5894 -11.2920 -11.2920 -11.0298 -11.0298 -11.0289 -11.0289 -10.3281 -10.3281 -10.2543 -10.2543 -10.0694 -10.0694 -10.0668 -10.0668 -9.9910 -9.9910 -9.9838 -9.9838 -3.2096 -3.2096 3.2931 3.2931 3.7983 3.7983 4.0381 4.0381 5.4765 5.4765 6.9570 6.9570 6.9623 6.9623 7.4839 7.4839 k = 0.1818 0.1050 0.0742 ( 4600 PWs) bands (ev): -27.6046 -27.6046 -26.6019 -26.6019 -26.5896 -26.5896 -11.2921 -11.2921 -11.0303 -11.0303 -11.0293 -11.0293 -10.3265 -10.3265 -10.2558 -10.2558 -10.0681 -10.0681 -10.0652 -10.0652 -9.9931 -9.9931 -9.9848 -9.9848 -3.2020 -3.2020 3.2435 3.2435 3.7868 3.7868 4.0333 4.0333 5.5675 5.5675 6.9812 6.9812 6.9873 6.9873 7.4758 7.4758 k = 0.1970 0.1137 0.0804 ( 4612 PWs) bands (ev): -27.6046 -27.6046 -26.6018 -26.6018 -26.5898 -26.5898 -11.2923 -11.2923 -11.0308 -11.0308 -11.0296 -11.0296 -10.3247 -10.3247 -10.2574 -10.2574 -10.0668 -10.0668 -10.0636 -10.0636 -9.9953 -9.9953 -9.9859 -9.9859 -3.1940 -3.1940 3.1946 3.1946 3.7767 3.7767 4.0283 4.0283 5.6557 5.6557 7.0065 7.0065 7.0135 7.0135 7.4734 7.4734 k = 0.2121 0.1225 0.0866 ( 4585 PWs) bands (ev): -27.6045 -27.6045 -26.6015 -26.6015 -26.5900 -26.5900 -11.2925 -11.2925 -11.0313 -11.0313 -11.0300 -11.0300 -10.3230 -10.3230 -10.2589 -10.2589 -10.0653 -10.0653 -10.0619 -10.0619 -9.9975 -9.9975 -9.9870 -9.9870 -3.1859 -3.1859 3.1469 3.1469 3.7677 3.7677 4.0233 4.0233 5.7403 5.7403 7.0328 7.0328 7.0406 7.0406 7.4781 7.4781 k = 0.2273 0.1312 0.0928 ( 4591 PWs) bands (ev): -27.6045 -27.6045 -26.6013 -26.6013 -26.5903 -26.5903 -11.2927 -11.2927 -11.0319 -11.0319 -11.0304 -11.0304 -10.3212 -10.3212 -10.2605 -10.2605 -10.0638 -10.0638 -10.0602 -10.0602 -9.9998 -9.9998 -9.9882 -9.9882 -3.1775 -3.1775 3.1007 3.1007 3.7595 3.7595 4.0182 4.0182 5.8201 5.8201 7.0597 7.0597 7.0684 7.0684 7.4910 7.4910 k = 0.2424 0.1400 0.0990 ( 4603 PWs) bands (ev): -27.6044 -27.6044 -26.6012 -26.6012 -26.5905 -26.5905 -11.2928 -11.2928 -11.0324 -11.0324 -11.0308 -11.0308 -10.3194 -10.3194 -10.2621 -10.2621 -10.0623 -10.0623 -10.0584 -10.0584 -10.0022 -10.0022 -9.9894 -9.9894 -3.1690 -3.1690 3.0564 3.0564 3.7520 3.7520 4.0131 4.0131 5.8943 5.8943 7.0870 7.0870 7.0966 7.0966 7.5132 7.5132 k = 0.2576 0.1487 0.1052 ( 4603 PWs) bands (ev): -27.6044 -27.6044 -26.6010 -26.6010 -26.5908 -26.5908 -11.2930 -11.2930 -11.0329 -11.0329 -11.0312 -11.0312 -10.3176 -10.3176 -10.2637 -10.2637 -10.0607 -10.0607 -10.0567 -10.0567 -10.0045 -10.0045 -9.9907 -9.9907 -3.1605 -3.1605 3.0142 3.0142 3.7451 3.7451 4.0080 4.0080 5.9621 5.9621 7.1146 7.1146 7.1251 7.1251 7.5454 7.5454 k = 0.2727 0.1575 0.1113 ( 4600 PWs) bands (ev): -27.6043 -27.6043 -26.6007 -26.6007 -26.5911 -26.5911 -11.2932 -11.2932 -11.0335 -11.0335 -11.0315 -11.0315 -10.3158 -10.3158 -10.2652 -10.2652 -10.0590 -10.0590 -10.0550 -10.0550 -10.0069 -10.0069 -9.9921 -9.9921 -3.1520 -3.1520 2.9742 2.9742 3.7387 3.7387 4.0031 4.0031 6.0232 6.0232 7.1421 7.1421 7.1534 7.1534 7.5880 7.5880 k = 0.2879 0.1662 0.1175 ( 4600 PWs) bands (ev): -27.6043 -27.6043 -26.6005 -26.6005 -26.5914 -26.5914 -11.2934 -11.2934 -11.0340 -11.0340 -11.0319 -11.0319 -10.3141 -10.3141 -10.2667 -10.2667 -10.0573 -10.0573 -10.0533 -10.0533 -10.0092 -10.0092 -9.9935 -9.9935 -3.1436 -3.1436 2.9365 2.9365 3.7327 3.7327 3.9982 3.9982 6.0774 6.0774 7.1692 7.1692 7.1814 7.1814 7.6409 7.6409 k = 0.3030 0.1750 0.1237 ( 4594 PWs) bands (ev): -27.6042 -27.6042 -26.6003 -26.6003 -26.5916 -26.5916 -11.2935 -11.2935 -11.0345 -11.0345 -11.0323 -11.0323 -10.3124 -10.3124 -10.2681 -10.2681 -10.0555 -10.0555 -10.0517 -10.0517 -10.0114 -10.0114 -9.9950 -9.9950 -3.1355 -3.1355 2.9013 2.9013 3.7271 3.7271 3.9936 3.9936 6.1250 6.1250 7.1958 7.1958 7.2087 7.2087 7.7033 7.7033 k = 0.3182 0.1837 0.1299 ( 4600 PWs) bands (ev): -27.6042 -27.6042 -26.6000 -26.6000 -26.5920 -26.5920 -11.2937 -11.2937 -11.0349 -11.0349 -11.0327 -11.0327 -10.3108 -10.3108 -10.2694 -10.2694 -10.0537 -10.0537 -10.0501 -10.0501 -10.0136 -10.0136 -9.9964 -9.9964 -3.1276 -3.1276 2.8684 2.8684 3.7219 3.7219 3.9892 3.9892 6.1666 6.1666 7.2216 7.2216 7.2352 7.2352 7.7733 7.7733 k = 0.3333 0.1925 0.1361 ( 4597 PWs) bands (ev): -27.6041 -27.6041 -26.5997 -26.5997 -26.5923 -26.5923 -11.2939 -11.2939 -11.0354 -11.0354 -11.0330 -11.0330 -10.3094 -10.3094 -10.2706 -10.2706 -10.0520 -10.0520 -10.0486 -10.0486 -10.0157 -10.0157 -9.9979 -9.9979 -3.1200 -3.1200 2.8381 2.8381 3.7172 3.7172 3.9850 3.9850 6.2028 6.2028 7.2463 7.2463 7.2606 7.2606 7.8438 7.8438 k = 0.3485 0.2012 0.1423 ( 4594 PWs) bands (ev): -27.6040 -27.6040 -26.5995 -26.5995 -26.5926 -26.5926 -11.2940 -11.2940 -11.0358 -11.0358 -11.0333 -11.0333 -10.3080 -10.3080 -10.2717 -10.2717 -10.0502 -10.0502 -10.0472 -10.0472 -10.0177 -10.0177 -9.9995 -9.9995 -3.1129 -3.1129 2.8104 2.8104 3.7128 3.7128 3.9810 3.9810 6.2346 6.2346 7.2697 7.2697 7.2845 7.2845 7.8646 7.8646 k = 0.3636 0.2099 0.1485 ( 4588 PWs) bands (ev): -27.6040 -27.6040 -26.5992 -26.5992 -26.5929 -26.5929 -11.2942 -11.2942 -11.0362 -11.0362 -11.0336 -11.0336 -10.3068 -10.3068 -10.2727 -10.2727 -10.0484 -10.0484 -10.0459 -10.0459 -10.0195 -10.0195 -10.0010 -10.0010 -3.1062 -3.1062 2.7852 2.7852 3.7088 3.7088 3.9774 3.9774 6.2627 6.2627 7.2915 7.2915 7.3069 7.3069 7.8055 7.8055 k = 0.3788 0.2187 0.1546 ( 4588 PWs) bands (ev): -27.6039 -27.6039 -26.5989 -26.5989 -26.5932 -26.5932 -11.2943 -11.2943 -11.0365 -11.0365 -11.0339 -11.0339 -10.3057 -10.3057 -10.2735 -10.2735 -10.0467 -10.0467 -10.0447 -10.0447 -10.0213 -10.0213 -10.0025 -10.0025 -3.1000 -3.1000 2.7626 2.7626 3.7053 3.7053 3.9741 3.9741 6.2877 6.2877 7.3116 7.3116 7.3275 7.3275 7.7390 7.7390 k = 0.3939 0.2274 0.1608 ( 4570 PWs) bands (ev): -27.6039 -27.6039 -26.5985 -26.5985 -26.5936 -26.5936 -11.2944 -11.2944 -11.0368 -11.0368 -11.0342 -11.0342 -10.3048 -10.3048 -10.2742 -10.2742 -10.0450 -10.0450 -10.0436 -10.0436 -10.0228 -10.0228 -10.0039 -10.0039 -3.0944 -3.0944 2.7426 2.7426 3.7021 3.7021 3.9711 3.9711 6.3101 6.3101 7.3298 7.3298 7.3461 7.3461 7.6761 7.6761 k = 0.4091 0.2362 0.1670 ( 4564 PWs) bands (ev): -27.6038 -27.6038 -26.5982 -26.5982 -26.5939 -26.5939 -11.2945 -11.2945 -11.0371 -11.0371 -11.0344 -11.0344 -10.3041 -10.3041 -10.2748 -10.2748 -10.0435 -10.0435 -10.0426 -10.0426 -10.0242 -10.0242 -10.0053 -10.0053 -3.0895 -3.0895 2.7252 2.7252 3.6993 3.6993 3.9685 3.9685 6.3301 6.3301 7.3458 7.3458 7.3625 7.3625 7.6187 7.6187 k = 0.4242 0.2449 0.1732 ( 4564 PWs) bands (ev): -27.6038 -27.6038 -26.5978 -26.5978 -26.5943 -26.5943 -11.2946 -11.2946 -11.0374 -11.0374 -11.0346 -11.0346 -10.3034 -10.3034 -10.2752 -10.2752 -10.0420 -10.0420 -10.0418 -10.0418 -10.0254 -10.0254 -10.0066 -10.0066 -3.0853 -3.0853 2.7105 2.7105 3.6970 3.6970 3.9663 3.9663 6.3478 6.3478 7.3596 7.3596 7.3766 7.3766 7.5679 7.5679 k = 0.4394 0.2537 0.1794 ( 4570 PWs) bands (ev): -27.6038 -27.6038 -26.5975 -26.5975 -26.5946 -26.5946 -11.2946 -11.2946 -11.0376 -11.0376 -11.0347 -11.0347 -10.3030 -10.3030 -10.2755 -10.2755 -10.0411 -10.0411 -10.0407 -10.0407 -10.0264 -10.0264 -10.0078 -10.0078 -3.0817 -3.0817 2.6985 2.6985 3.6950 3.6950 3.9645 3.9645 6.3630 6.3630 7.3711 7.3711 7.3883 7.3883 7.5247 7.5247 k = 0.4545 0.2624 0.1856 ( 4575 PWs) bands (ev): -27.6038 -27.6038 -26.5972 -26.5972 -26.5950 -26.5950 -11.2947 -11.2947 -11.0377 -11.0377 -11.0349 -11.0349 -10.3026 -10.3026 -10.2758 -10.2758 -10.0405 -10.0405 -10.0397 -10.0397 -10.0272 -10.0272 -10.0087 -10.0087 -3.0789 -3.0789 2.6891 2.6891 3.6935 3.6935 3.9630 3.9630 6.3754 6.3754 7.3801 7.3801 7.3975 7.3975 7.4899 7.4899 k = 0.4697 0.2712 0.1918 ( 4587 PWs) bands (ev): -27.6038 -27.6038 -26.5969 -26.5969 -26.5954 -26.5954 -11.2948 -11.2948 -11.0379 -11.0379 -11.0350 -11.0350 -10.3024 -10.3024 -10.2759 -10.2759 -10.0401 -10.0401 -10.0388 -10.0388 -10.0278 -10.0278 -10.0095 -10.0095 -3.0769 -3.0769 2.6824 2.6824 3.6925 3.6925 3.9620 3.9620 6.3847 6.3847 7.3866 7.3866 7.4042 7.4042 7.4644 7.4644 k = 0.4848 0.2799 0.1979 ( 4584 PWs) bands (ev): -27.6038 -27.6038 -26.5966 -26.5966 -26.5957 -26.5957 -11.2948 -11.2948 -11.0379 -11.0379 -11.0350 -11.0350 -10.3022 -10.3022 -10.2760 -10.2760 -10.0399 -10.0399 -10.0383 -10.0383 -10.0281 -10.0281 -10.0100 -10.0100 -3.0757 -3.0757 2.6784 2.6784 3.6918 3.6918 3.9614 3.9614 6.3904 6.3904 7.3905 7.3905 7.4081 7.4081 7.4488 7.4488 k = 0.5000 0.2887 0.2041 ( 4584 PWs) bands (ev): -27.6038 -27.6038 -26.5964 -26.5964 -26.5959 -26.5959 -11.2948 -11.2948 -11.0379 -11.0379 -11.0351 -11.0351 -10.3022 -10.3022 -10.2761 -10.2761 -10.0398 -10.0398 -10.0382 -10.0382 -10.0282 -10.0282 -10.0101 -10.0101 -3.0753 -3.0753 2.6771 2.6771 3.6916 3.6916 3.9611 3.9611 6.3924 6.3924 7.3918 7.3918 7.4095 7.4095 7.4435 7.4435 k = 0.5000 0.2887 0.2041 ( 4584 PWs) bands (ev): -27.6038 -27.6038 -26.5964 -26.5964 -26.5959 -26.5959 -11.2948 -11.2948 -11.0379 -11.0379 -11.0351 -11.0351 -10.3022 -10.3022 -10.2761 -10.2761 -10.0398 -10.0398 -10.0382 -10.0382 -10.0282 -10.0282 -10.0101 -10.0101 -3.0753 -3.0753 2.6771 2.6771 3.6916 3.6916 3.9611 3.9611 6.3924 6.3924 7.3918 7.3918 7.4095 7.4095 7.4435 7.4435 k = 0.5054 0.2730 0.2130 ( 4577 PWs) bands (ev): -27.6038 -27.6038 -26.5964 -26.5964 -26.5959 -26.5959 -11.2948 -11.2948 -11.0379 -11.0379 -11.0351 -11.0351 -10.3022 -10.3022 -10.2761 -10.2761 -10.0399 -10.0399 -10.0384 -10.0384 -10.0279 -10.0279 -10.0100 -10.0100 -3.0752 -3.0752 2.6783 2.6783 3.6905 3.6905 3.9597 3.9597 6.3967 6.3967 7.3318 7.3318 7.4024 7.4024 7.5111 7.5111 k = 0.5109 0.2573 0.2219 ( 4565 PWs) bands (ev): -27.6037 -27.6037 -26.5963 -26.5963 -26.5959 -26.5959 -11.2948 -11.2948 -11.0380 -11.0380 -11.0351 -11.0351 -10.3021 -10.3021 -10.2763 -10.2763 -10.0403 -10.0403 -10.0391 -10.0391 -10.0270 -10.0270 -10.0097 -10.0097 -3.0748 -3.0748 2.6820 2.6820 3.6871 3.6871 3.9556 3.9556 6.4094 6.4094 7.2464 7.2464 7.4059 7.4059 7.5944 7.5944 k = 0.5163 0.2416 0.2307 ( 4567 PWs) bands (ev): -27.6037 -27.6037 -26.5963 -26.5963 -26.5959 -26.5959 -11.2948 -11.2948 -11.0380 -11.0380 -11.0352 -11.0352 -10.3020 -10.3020 -10.2766 -10.2766 -10.0410 -10.0410 -10.0399 -10.0399 -10.0258 -10.0258 -10.0092 -10.0092 -3.0742 -3.0742 2.6881 2.6881 3.6813 3.6813 3.9491 3.9491 6.4302 6.4302 7.1600 7.1600 7.4124 7.4124 7.6759 7.6759 k = 0.5217 0.2259 0.2396 ( 4566 PWs) bands (ev): -27.6037 -27.6037 -26.5963 -26.5963 -26.5959 -26.5959 -11.2948 -11.2948 -11.0381 -11.0381 -11.0352 -11.0352 -10.3019 -10.3019 -10.2770 -10.2770 -10.0420 -10.0420 -10.0406 -10.0406 -10.0243 -10.0243 -10.0085 -10.0085 -3.0734 -3.0734 2.6966 2.6966 3.6729 3.6729 3.9408 3.9408 6.4586 6.4586 7.0741 7.0741 7.4214 7.4214 7.7532 7.7532 k = 0.5272 0.2102 0.2485 ( 4562 PWs) bands (ev): -27.6037 -27.6037 -26.5963 -26.5963 -26.5959 -26.5959 -11.2949 -11.2949 -11.0383 -11.0383 -11.0353 -11.0353 -10.3017 -10.3017 -10.2775 -10.2775 -10.0432 -10.0432 -10.0414 -10.0414 -10.0227 -10.0227 -10.0077 -10.0077 -3.0723 -3.0723 2.7075 2.7075 3.6618 3.6618 3.9313 3.9313 6.4936 6.4936 6.9896 6.9896 7.4331 7.4331 7.8226 7.8226 k = 0.5326 0.1945 0.2574 ( 4563 PWs) bands (ev): -27.6037 -27.6037 -26.5963 -26.5963 -26.5959 -26.5959 -11.2949 -11.2949 -11.0385 -11.0385 -11.0353 -11.0353 -10.3015 -10.3015 -10.2781 -10.2781 -10.0446 -10.0446 -10.0421 -10.0421 -10.0210 -10.0210 -10.0068 -10.0068 -3.0710 -3.0710 2.7206 2.7206 3.6476 3.6476 3.9212 3.9212 6.5339 6.5339 6.9073 6.9073 7.4475 7.4475 7.8770 7.8770 k = 0.5380 0.1789 0.2662 ( 4565 PWs) bands (ev): -27.6037 -27.6037 -26.5963 -26.5963 -26.5959 -26.5959 -11.2950 -11.2950 -11.0389 -11.0389 -11.0353 -11.0353 -10.3013 -10.3013 -10.2787 -10.2787 -10.0459 -10.0459 -10.0430 -10.0430 -10.0192 -10.0192 -10.0058 -10.0058 -3.0696 -3.0696 2.7360 2.7360 3.6304 3.6304 3.9112 3.9112 6.5764 6.5764 6.8298 6.8298 7.4644 7.4644 7.9053 7.9053 k = 0.5435 0.1632 0.2751 ( 4572 PWs) bands (ev): -27.6037 -27.6037 -26.5963 -26.5963 -26.5959 -26.5959 -11.2951 -11.2951 -11.0393 -11.0393 -11.0353 -11.0353 -10.3011 -10.3011 -10.2795 -10.2795 -10.0472 -10.0472 -10.0438 -10.0438 -10.0174 -10.0174 -10.0047 -10.0047 -3.0679 -3.0679 2.7534 2.7534 3.6102 3.6102 3.9019 3.9019 6.6116 6.6116 6.7656 6.7656 7.4840 7.4840 7.9041 7.9041 k = 0.5489 0.1475 0.2840 ( 4568 PWs) bands (ev): -27.6036 -27.6036 -26.5963 -26.5963 -26.5959 -26.5959 -11.2951 -11.2951 -11.0397 -11.0397 -11.0352 -11.0352 -10.3009 -10.3009 -10.2802 -10.2802 -10.0485 -10.0485 -10.0446 -10.0446 -10.0156 -10.0156 -10.0037 -10.0037 -3.0661 -3.0661 2.7728 2.7728 3.5872 3.5872 3.8934 3.8934 6.6055 6.6055 6.7477 6.7477 7.5063 7.5063 7.8825 7.8825 k = 0.5543 0.1318 0.2929 ( 4570 PWs) bands (ev): -27.6036 -27.6036 -26.5964 -26.5964 -26.5959 -26.5959 -11.2952 -11.2952 -11.0402 -11.0402 -11.0350 -11.0350 -10.3008 -10.3008 -10.2810 -10.2810 -10.0497 -10.0497 -10.0455 -10.0455 -10.0138 -10.0138 -10.0026 -10.0026 -3.0642 -3.0642 2.7940 2.7940 3.5618 3.5618 3.8862 3.8862 6.5504 6.5504 6.7825 6.7825 7.5312 7.5312 7.8509 7.8509 k = 0.5598 0.1161 0.3017 ( 4567 PWs) bands (ev): -27.6036 -27.6036 -26.5964 -26.5964 -26.5959 -26.5959 -11.2953 -11.2953 -11.0408 -11.0408 -11.0348 -11.0348 -10.3006 -10.3006 -10.2817 -10.2817 -10.0509 -10.0509 -10.0463 -10.0463 -10.0120 -10.0120 -10.0015 -10.0015 -3.0622 -3.0622 2.8168 2.8168 3.5346 3.5346 3.8801 3.8801 6.4821 6.4821 6.8322 6.8322 7.5587 7.5587 7.8163 7.8163 k = 0.5652 0.1004 0.3106 ( 4571 PWs) bands (ev): -27.6036 -27.6036 -26.5964 -26.5964 -26.5959 -26.5959 -11.2954 -11.2954 -11.0414 -11.0414 -11.0346 -11.0346 -10.3006 -10.3006 -10.2825 -10.2825 -10.0520 -10.0520 -10.0470 -10.0470 -10.0102 -10.0102 -10.0005 -10.0005 -3.0602 -3.0602 2.8410 2.8410 3.5061 3.5061 3.8751 3.8751 6.4123 6.4123 6.8825 6.8825 7.5889 7.5889 7.7844 7.7844 k = 0.5707 0.0847 0.3195 ( 4563 PWs) bands (ev): -27.6036 -27.6036 -26.5964 -26.5964 -26.5959 -26.5959 -11.2955 -11.2955 -11.0421 -11.0421 -11.0344 -11.0344 -10.3006 -10.3006 -10.2831 -10.2831 -10.0531 -10.0531 -10.0478 -10.0478 -10.0085 -10.0085 -9.9996 -9.9996 -3.0581 -3.0581 2.8662 2.8662 3.4771 3.4771 3.8711 3.8711 6.3440 6.3440 6.9273 6.9273 7.6217 7.6217 7.7604 7.7604 k = 0.5761 0.0690 0.3284 ( 4571 PWs) bands (ev): -27.6035 -27.6035 -26.5965 -26.5965 -26.5959 -26.5959 -11.2956 -11.2956 -11.0427 -11.0427 -11.0342 -11.0342 -10.3007 -10.3007 -10.2837 -10.2837 -10.0540 -10.0540 -10.0485 -10.0485 -10.0068 -10.0068 -9.9986 -9.9986 -3.0560 -3.0560 2.8920 2.8920 3.4482 3.4482 3.8681 3.8681 6.2781 6.2781 6.9619 6.9619 7.6571 7.6571 7.7490 7.7490 k = 0.5815 0.0533 0.3372 ( 4565 PWs) bands (ev): -27.6035 -27.6035 -26.5966 -26.5966 -26.5958 -26.5958 -11.2956 -11.2956 -11.0434 -11.0434 -11.0339 -11.0339 -10.3009 -10.3009 -10.2842 -10.2842 -10.0549 -10.0549 -10.0492 -10.0492 -10.0052 -10.0052 -9.9978 -9.9978 -3.0539 -3.0539 2.9179 2.9179 3.4204 3.4204 3.8658 3.8658 6.2151 6.2151 6.9823 6.9823 7.6949 7.6949 7.7543 7.7543 k = 0.5870 0.0377 0.3461 ( 4572 PWs) bands (ev): -27.6035 -27.6035 -26.5967 -26.5967 -26.5958 -26.5958 -11.2957 -11.2957 -11.0441 -11.0441 -11.0336 -11.0336 -10.3011 -10.3011 -10.2846 -10.2846 -10.0557 -10.0557 -10.0499 -10.0499 -10.0037 -10.0037 -9.9970 -9.9970 -3.0519 -3.0519 2.9431 2.9431 3.3945 3.3945 3.8643 3.8643 6.1556 6.1556 6.9867 6.9867 7.7352 7.7352 7.7781 7.7781 k = 0.5924 0.0220 0.3550 ( 4568 PWs) bands (ev): -27.6035 -27.6035 -26.5967 -26.5967 -26.5957 -26.5957 -11.2958 -11.2958 -11.0447 -11.0447 -11.0333 -11.0333 -10.3015 -10.3015 -10.2849 -10.2849 -10.0564 -10.0564 -10.0505 -10.0505 -10.0023 -10.0023 -9.9963 -9.9963 -3.0500 -3.0500 2.9666 2.9666 3.3717 3.3717 3.8634 3.8634 6.0997 6.0997 6.9756 6.9756 7.7779 7.7779 7.8191 7.8191 k = 0.5978 0.0063 0.3639 ( 4572 PWs) bands (ev): -27.6035 -27.6035 -26.5968 -26.5968 -26.5956 -26.5956 -11.2959 -11.2959 -11.0454 -11.0454 -11.0330 -11.0330 -10.3019 -10.3019 -10.2851 -10.2851 -10.0570 -10.0570 -10.0511 -10.0511 -10.0009 -10.0009 -9.9956 -9.9956 -3.0483 -3.0483 2.9872 2.9872 3.3534 3.3534 3.8630 3.8630 6.0477 6.0477 6.9520 6.9520 7.8230 7.8230 7.8736 7.8736 k = 0.6033-0.0094 0.3727 ( 4574 PWs) bands (ev): -27.6035 -27.6035 -26.5969 -26.5969 -26.5956 -26.5956 -11.2960 -11.2960 -11.0460 -11.0460 -11.0326 -11.0326 -10.3023 -10.3023 -10.2853 -10.2853 -10.0575 -10.0575 -10.0517 -10.0517 -9.9997 -9.9997 -9.9950 -9.9950 -3.0467 -3.0467 3.0031 3.0031 3.3413 3.3413 3.8632 3.8632 5.9998 5.9998 6.9193 6.9193 7.8702 7.8702 7.9368 7.9368 k = 0.6087-0.0251 0.3816 ( 4568 PWs) bands (ev): -27.6034 -27.6034 -26.5970 -26.5970 -26.5955 -26.5955 -11.2960 -11.2960 -11.0466 -11.0466 -11.0323 -11.0323 -10.3028 -10.3028 -10.2854 -10.2854 -10.0580 -10.0580 -10.0521 -10.0521 -9.9986 -9.9986 -9.9945 -9.9945 -3.0454 -3.0454 3.0130 3.0130 3.3368 3.3368 3.8639 3.8639 5.9562 5.9562 6.8805 6.8805 7.9193 7.9193 8.0028 8.0028 k = 0.6141-0.0408 0.3905 ( 4568 PWs) bands (ev): -27.6034 -27.6034 -26.5972 -26.5972 -26.5953 -26.5953 -11.2961 -11.2961 -11.0471 -11.0471 -11.0320 -11.0320 -10.3032 -10.3032 -10.2855 -10.2855 -10.0583 -10.0583 -10.0526 -10.0526 -9.9977 -9.9977 -9.9939 -9.9939 -3.0443 -3.0443 3.0159 3.0159 3.3408 3.3408 3.8652 3.8652 5.9171 5.9171 6.8383 6.8383 7.9696 7.9696 8.0647 8.0647 k = 0.6196-0.0565 0.3994 ( 4568 PWs) bands (ev): -27.6034 -27.6034 -26.5973 -26.5973 -26.5952 -26.5952 -11.2962 -11.2962 -11.0476 -11.0476 -11.0316 -11.0316 -10.3036 -10.3036 -10.2856 -10.2856 -10.0587 -10.0587 -10.0529 -10.0529 -9.9971 -9.9971 -9.9933 -9.9933 -3.0435 -3.0435 3.0121 3.0121 3.3529 3.3529 3.8669 3.8669 5.8827 5.8827 6.7944 6.7944 8.0197 8.0197 8.1034 8.1034 k = 0.6250-0.0722 0.4082 ( 4580 PWs) bands (ev): -27.6034 -27.6034 -26.5974 -26.5974 -26.5951 -26.5951 -11.2962 -11.2962 -11.0481 -11.0481 -11.0313 -11.0313 -10.3038 -10.3038 -10.2857 -10.2857 -10.0589 -10.0589 -10.0532 -10.0532 -9.9968 -9.9968 -9.9926 -9.9926 -3.0430 -3.0430 3.0028 3.0028 3.3717 3.3717 3.8691 3.8691 5.8529 5.8529 6.7501 6.7501 8.0608 8.0608 8.1076 8.1076 k = 0.6250-0.0722 0.4082 ( 4580 PWs) bands (ev): -27.6034 -27.6034 -26.5974 -26.5974 -26.5951 -26.5951 -11.2962 -11.2962 -11.0481 -11.0481 -11.0313 -11.0313 -10.3038 -10.3038 -10.2857 -10.2857 -10.0589 -10.0589 -10.0532 -10.0532 -9.9968 -9.9968 -9.9926 -9.9926 -3.0430 -3.0430 3.0028 3.0028 3.3717 3.3717 3.8691 3.8691 5.8529 5.8529 6.7501 6.7501 8.0608 8.0608 8.1076 8.1076 k = 0.6161-0.0670 0.4228 ( 4584 PWs) bands (ev): -27.6034 -27.6034 -26.5974 -26.5974 -26.5951 -26.5951 -11.2962 -11.2962 -11.0481 -11.0481 -11.0313 -11.0313 -10.3038 -10.3038 -10.2857 -10.2857 -10.0590 -10.0590 -10.0531 -10.0531 -9.9968 -9.9968 -9.9926 -9.9926 -3.0429 -3.0429 3.0036 3.0036 3.3719 3.3719 3.8668 3.8668 5.8543 5.8543 6.7529 6.7529 8.0557 8.0557 8.0966 8.0966 k = 0.6071-0.0619 0.4374 ( 4572 PWs) bands (ev): -27.6034 -27.6034 -26.5974 -26.5974 -26.5951 -26.5951 -11.2962 -11.2962 -11.0480 -11.0480 -11.0314 -11.0314 -10.3038 -10.3038 -10.2857 -10.2857 -10.0590 -10.0590 -10.0531 -10.0531 -9.9967 -9.9967 -9.9926 -9.9926 -3.0428 -3.0428 3.0061 3.0061 3.3726 3.3726 3.8600 3.8600 5.8583 5.8583 6.7612 6.7612 8.0429 8.0429 8.0663 8.0663 k = 0.5982-0.0567 0.4520 ( 4568 PWs) bands (ev): -27.6034 -27.6034 -26.5974 -26.5974 -26.5952 -26.5952 -11.2962 -11.2962 -11.0480 -11.0480 -11.0315 -11.0315 -10.3038 -10.3038 -10.2857 -10.2857 -10.0591 -10.0591 -10.0530 -10.0530 -9.9967 -9.9967 -9.9926 -9.9926 -3.0426 -3.0426 3.0102 3.0102 3.3736 3.3736 3.8491 3.8491 5.8646 5.8646 6.7750 6.7750 8.0186 8.0186 8.0300 8.0300 k = 0.5893-0.0515 0.4666 ( 4573 PWs) bands (ev): -27.6034 -27.6034 -26.5973 -26.5973 -26.5952 -26.5952 -11.2962 -11.2962 -11.0479 -11.0479 -11.0316 -11.0316 -10.3038 -10.3038 -10.2857 -10.2857 -10.0593 -10.0593 -10.0529 -10.0529 -9.9966 -9.9966 -9.9927 -9.9927 -3.0423 -3.0423 3.0158 3.0158 3.3748 3.3748 3.8345 3.8345 5.8726 5.8726 6.7947 6.7947 7.9658 7.9658 8.0116 8.0116 k = 0.5804-0.0464 0.4811 ( 4567 PWs) bands (ev): -27.6034 -27.6034 -26.5973 -26.5973 -26.5953 -26.5953 -11.2962 -11.2962 -11.0478 -11.0478 -11.0317 -11.0317 -10.3038 -10.3038 -10.2857 -10.2857 -10.0595 -10.0595 -10.0528 -10.0528 -9.9965 -9.9965 -9.9927 -9.9927 -3.0420 -3.0420 3.0228 3.0228 3.3761 3.3761 3.8171 3.8171 5.8817 5.8817 6.8203 6.8203 7.9055 7.9055 7.9944 7.9944 k = 0.5714-0.0412 0.4957 ( 4577 PWs) bands (ev): -27.6034 -27.6034 -26.5972 -26.5972 -26.5954 -26.5954 -11.2962 -11.2962 -11.0477 -11.0477 -11.0319 -11.0319 -10.3038 -10.3038 -10.2858 -10.2858 -10.0596 -10.0596 -10.0527 -10.0527 -9.9963 -9.9963 -9.9927 -9.9927 -3.0416 -3.0416 3.0312 3.0312 3.3772 3.3772 3.7975 3.7975 5.8913 5.8913 6.8519 6.8519 7.8411 7.8411 7.9779 7.9779 k = 0.5625-0.0361 0.5103 ( 4573 PWs) bands (ev): -27.6034 -27.6034 -26.5971 -26.5971 -26.5954 -26.5954 -11.2962 -11.2962 -11.0476 -11.0476 -11.0321 -11.0321 -10.3037 -10.3037 -10.2858 -10.2858 -10.0598 -10.0598 -10.0526 -10.0526 -9.9962 -9.9962 -9.9928 -9.9928 -3.0412 -3.0412 3.0407 3.0407 3.3778 3.3778 3.7769 3.7769 5.9006 5.9006 6.8894 6.8894 7.7741 7.7741 7.9621 7.9621 k = 0.5536-0.0309 0.5249 ( 4579 PWs) bands (ev): -27.6034 -27.6034 -26.5970 -26.5970 -26.5955 -26.5955 -11.2962 -11.2962 -11.0475 -11.0475 -11.0322 -11.0322 -10.3037 -10.3037 -10.2858 -10.2858 -10.0600 -10.0600 -10.0526 -10.0526 -9.9960 -9.9960 -9.9929 -9.9929 -3.0408 -3.0408 3.0510 3.0510 3.3777 3.3777 3.7563 3.7563 5.9092 5.9092 6.9329 6.9329 7.7056 7.7056 7.9474 7.9474 k = 0.5446-0.0258 0.5395 ( 4579 PWs) bands (ev): -27.6034 -27.6034 -26.5969 -26.5969 -26.5956 -26.5956 -11.2963 -11.2963 -11.0474 -11.0474 -11.0324 -11.0324 -10.3037 -10.3037 -10.2858 -10.2858 -10.0602 -10.0602 -10.0525 -10.0525 -9.9958 -9.9958 -9.9930 -9.9930 -3.0404 -3.0404 3.0619 3.0619 3.3766 3.3766 3.7368 3.7368 5.9166 5.9166 6.9819 6.9819 7.6363 7.6363 7.9341 7.9341 k = 0.5357-0.0206 0.5541 ( 4585 PWs) bands (ev): -27.6034 -27.6034 -26.5968 -26.5968 -26.5958 -26.5958 -11.2963 -11.2963 -11.0473 -11.0473 -11.0326 -11.0326 -10.3038 -10.3038 -10.2857 -10.2857 -10.0603 -10.0603 -10.0524 -10.0524 -9.9955 -9.9955 -9.9931 -9.9931 -3.0400 -3.0400 3.0728 3.0728 3.3742 3.3742 3.7196 3.7196 5.9225 5.9225 7.0359 7.0359 7.5668 7.5668 7.9223 7.9223 k = 0.5268-0.0155 0.5686 ( 4583 PWs) bands (ev): -27.6034 -27.6034 -26.5967 -26.5967 -26.5959 -26.5959 -11.2963 -11.2963 -11.0472 -11.0472 -11.0327 -11.0327 -10.3038 -10.3038 -10.2857 -10.2857 -10.0604 -10.0604 -10.0524 -10.0524 -9.9952 -9.9952 -9.9933 -9.9933 -3.0396 -3.0396 3.0830 3.0830 3.3708 3.3708 3.7055 3.7055 5.9270 5.9270 7.0943 7.0943 7.4976 7.4976 7.9124 7.9124 k = 0.5179-0.0103 0.5832 ( 4577 PWs) bands (ev): -27.6034 -27.6034 -26.5966 -26.5966 -26.5960 -26.5960 -11.2963 -11.2963 -11.0472 -11.0472 -11.0328 -11.0328 -10.3038 -10.3038 -10.2857 -10.2857 -10.0605 -10.0605 -10.0524 -10.0524 -9.9949 -9.9949 -9.9936 -9.9936 -3.0394 -3.0394 3.0917 3.0917 3.3668 3.3668 3.6952 3.6952 5.9300 5.9300 7.1559 7.1559 7.4294 7.4294 7.9047 7.9047 k = 0.5089-0.0052 0.5978 ( 4579 PWs) bands (ev): -27.6034 -27.6034 -26.5964 -26.5964 -26.5962 -26.5962 -11.2963 -11.2963 -11.0471 -11.0471 -11.0329 -11.0329 -10.3038 -10.3038 -10.2857 -10.2857 -10.0605 -10.0605 -10.0524 -10.0524 -9.9946 -9.9946 -9.9939 -9.9939 -3.0392 -3.0392 3.0978 3.0978 3.3634 3.3634 3.6891 3.6891 5.9316 5.9316 7.2182 7.2182 7.3638 7.3638 7.8996 7.8996 k = 0.5000 0.0000 0.6124 ( 4600 PWs) bands (ev): -27.6034 -27.6034 -26.5963 -26.5963 -26.5963 -26.5963 -11.2963 -11.2963 -11.0471 -11.0471 -11.0329 -11.0329 -10.3038 -10.3038 -10.2857 -10.2857 -10.0606 -10.0606 -10.0524 -10.0524 -9.9943 -9.9943 -9.9942 -9.9942 -3.0391 -3.0391 3.1001 3.1001 3.3619 3.3619 3.6872 3.6872 5.9321 5.9321 7.2621 7.2621 7.3192 7.3192 7.8977 7.8977 k = 0.5000 0.0000 0.6124 ( 4600 PWs) bands (ev): -27.6034 -27.6034 -26.5963 -26.5963 -26.5963 -26.5963 -11.2963 -11.2963 -11.0471 -11.0471 -11.0329 -11.0329 -10.3038 -10.3038 -10.2857 -10.2857 -10.0606 -10.0606 -10.0524 -10.0524 -9.9943 -9.9943 -9.9942 -9.9942 -3.0391 -3.0391 3.1001 3.1001 3.3619 3.3619 3.6872 3.6872 5.9321 5.9321 7.2621 7.2621 7.3192 7.3192 7.8977 7.8977 k = 0.5000 0.0107 0.5973 ( 4580 PWs) bands (ev): -27.6034 -27.6034 -26.5963 -26.5963 -26.5963 -26.5963 -11.2963 -11.2963 -11.0471 -11.0471 -11.0329 -11.0329 -10.3038 -10.3038 -10.2857 -10.2857 -10.0605 -10.0605 -10.0523 -10.0523 -9.9946 -9.9946 -9.9940 -9.9940 -3.0392 -3.0392 3.0993 3.0993 3.3605 3.3605 3.6896 3.6896 5.9345 5.9345 7.2622 7.2622 7.3196 7.3196 7.8985 7.8985 k = 0.5000 0.0214 0.5821 ( 4576 PWs) bands (ev): -27.6034 -27.6034 -26.5963 -26.5963 -26.5963 -26.5963 -11.2963 -11.2963 -11.0470 -11.0470 -11.0330 -11.0330 -10.3037 -10.3037 -10.2857 -10.2857 -10.0604 -10.0604 -10.0522 -10.0522 -9.9950 -9.9950 -9.9939 -9.9939 -3.0396 -3.0396 3.0966 3.0966 3.3571 3.3571 3.6965 3.6965 5.9417 5.9417 7.2615 7.2615 7.3218 7.3218 7.9008 7.9008 k = 0.5000 0.0321 0.5670 ( 4574 PWs) bands (ev): -27.6034 -27.6034 -26.5963 -26.5963 -26.5963 -26.5963 -11.2962 -11.2962 -11.0468 -11.0468 -11.0330 -11.0330 -10.3035 -10.3035 -10.2857 -10.2857 -10.0602 -10.0602 -10.0521 -10.0521 -9.9956 -9.9956 -9.9939 -9.9939 -3.0402 -3.0402 3.0915 3.0915 3.3527 3.3527 3.7072 3.7072 5.9536 5.9536 7.2575 7.2575 7.3284 7.3284 7.9044 7.9044 k = 0.5000 0.0428 0.5519 ( 4580 PWs) bands (ev): -27.6034 -27.6034 -26.5963 -26.5963 -26.5963 -26.5963 -11.2962 -11.2962 -11.0466 -11.0466 -11.0331 -11.0331 -10.3032 -10.3032 -10.2857 -10.2857 -10.0599 -10.0599 -10.0520 -10.0520 -9.9963 -9.9963 -9.9940 -9.9940 -3.0411 -3.0411 3.0836 3.0836 3.3492 3.3492 3.7205 3.7205 5.9704 5.9704 7.2480 7.2480 7.3414 7.3414 7.9089 7.9089 k = 0.5000 0.0535 0.5368 ( 4580 PWs) bands (ev): -27.6034 -27.6034 -26.5963 -26.5963 -26.5963 -26.5963 -11.2961 -11.2961 -11.0463 -11.0463 -11.0332 -11.0332 -10.3029 -10.3029 -10.2857 -10.2857 -10.0596 -10.0596 -10.0517 -10.0517 -9.9971 -9.9971 -9.9942 -9.9942 -3.0421 -3.0421 3.0722 3.0722 3.3481 3.3481 3.7353 3.7353 5.9920 5.9920 7.2330 7.2330 7.3607 7.3607 7.9137 7.9137 k = 0.5000 0.0642 0.5217 ( 4582 PWs) bands (ev): -27.6034 -27.6034 -26.5963 -26.5963 -26.5963 -26.5963 -11.2961 -11.2961 -11.0459 -11.0459 -11.0333 -11.0333 -10.3025 -10.3025 -10.2857 -10.2857 -10.0592 -10.0592 -10.0515 -10.0515 -9.9980 -9.9980 -9.9945 -9.9945 -3.0434 -3.0434 3.0570 3.0570 3.3507 3.3507 3.7509 3.7509 6.0184 6.0184 7.2130 7.2130 7.3857 7.3857 7.9177 7.9177 k = 0.5000 0.0748 0.5065 ( 4578 PWs) bands (ev): -27.6034 -27.6034 -26.5963 -26.5963 -26.5962 -26.5962 -11.2960 -11.2960 -11.0455 -11.0455 -11.0335 -11.0335 -10.3021 -10.3021 -10.2856 -10.2856 -10.0587 -10.0587 -10.0511 -10.0511 -9.9990 -9.9990 -9.9949 -9.9949 -3.0449 -3.0449 3.0383 3.0383 3.3574 3.3574 3.7665 3.7665 6.0496 6.0496 7.1883 7.1883 7.4157 7.4157 7.9184 7.9184 k = 0.5000 0.0855 0.4914 ( 4578 PWs) bands (ev): -27.6035 -27.6035 -26.5963 -26.5963 -26.5962 -26.5962 -11.2960 -11.2960 -11.0451 -11.0451 -11.0336 -11.0336 -10.3017 -10.3017 -10.2855 -10.2855 -10.0581 -10.0581 -10.0508 -10.0508 -10.0001 -10.0001 -9.9953 -9.9953 -3.0465 -3.0465 3.0166 3.0166 3.3682 3.3682 3.7817 3.7817 6.0856 6.0856 7.1593 7.1593 7.4502 7.4502 7.9102 7.9102 k = 0.5000 0.0962 0.4763 ( 4568 PWs) bands (ev): -27.6035 -27.6035 -26.5963 -26.5963 -26.5962 -26.5962 -11.2959 -11.2959 -11.0446 -11.0446 -11.0338 -11.0338 -10.3014 -10.3014 -10.2853 -10.2853 -10.0574 -10.0574 -10.0503 -10.0503 -10.0014 -10.0014 -9.9959 -9.9959 -3.0483 -3.0483 2.9926 2.9926 3.3828 3.3828 3.7961 3.7961 6.1261 6.1261 7.1260 7.1260 7.4886 7.4886 7.8846 7.8846 k = 0.5000 0.1069 0.4612 ( 4572 PWs) bands (ev): -27.6035 -27.6035 -26.5963 -26.5963 -26.5962 -26.5962 -11.2958 -11.2958 -11.0440 -11.0440 -11.0340 -11.0340 -10.3010 -10.3010 -10.2850 -10.2850 -10.0567 -10.0567 -10.0499 -10.0499 -10.0027 -10.0027 -9.9965 -9.9965 -3.0502 -3.0502 2.9670 2.9670 3.4007 3.4007 3.8095 3.8095 6.1713 6.1713 7.0886 7.0886 7.5304 7.5304 7.8418 7.8418 k = 0.5000 0.1176 0.4460 ( 4576 PWs) bands (ev): -27.6035 -27.6035 -26.5963 -26.5963 -26.5961 -26.5961 -11.2957 -11.2957 -11.0435 -11.0435 -11.0341 -11.0341 -10.3008 -10.3008 -10.2847 -10.2847 -10.0559 -10.0559 -10.0494 -10.0494 -10.0041 -10.0041 -9.9972 -9.9972 -3.0522 -3.0522 2.9406 2.9406 3.4214 3.4214 3.8219 3.8219 6.2209 6.2209 7.0470 7.0470 7.5751 7.5751 7.7919 7.7919 k = 0.5000 0.1283 0.4309 ( 4578 PWs) bands (ev): -27.6035 -27.6035 -26.5963 -26.5963 -26.5961 -26.5961 -11.2956 -11.2956 -11.0429 -11.0429 -11.0343 -11.0343 -10.3006 -10.3006 -10.2842 -10.2842 -10.0550 -10.0550 -10.0488 -10.0488 -10.0057 -10.0057 -9.9980 -9.9980 -3.0542 -3.0542 2.9139 2.9139 3.4441 3.4441 3.8334 3.8334 6.2747 6.2747 7.0015 7.0015 7.6219 7.6219 7.7417 7.7417 k = 0.5000 0.1390 0.4158 ( 4564 PWs) bands (ev): -27.6035 -27.6035 -26.5963 -26.5963 -26.5961 -26.5961 -11.2955 -11.2955 -11.0423 -11.0423 -11.0345 -11.0345 -10.3005 -10.3005 -10.2837 -10.2837 -10.0540 -10.0540 -10.0482 -10.0482 -10.0072 -10.0072 -9.9989 -9.9989 -3.0563 -3.0563 2.8874 2.8874 3.4684 3.4684 3.8440 3.8440 6.3325 6.3325 6.9525 6.9525 7.6669 7.6669 7.6973 7.6973 k = 0.5000 0.1497 0.4007 ( 4564 PWs) bands (ev): -27.6036 -27.6036 -26.5963 -26.5963 -26.5960 -26.5960 -11.2954 -11.2954 -11.0417 -11.0417 -11.0347 -11.0347 -10.3005 -10.3005 -10.2831 -10.2831 -10.0530 -10.0530 -10.0475 -10.0475 -10.0089 -10.0089 -9.9998 -9.9998 -3.0584 -3.0584 2.8615 2.8615 3.4938 3.4938 3.8539 3.8539 6.3942 6.3942 6.9005 6.9005 7.6457 7.6457 7.7235 7.7235 k = 0.5000 0.1604 0.3856 ( 4562 PWs) bands (ev): -27.6036 -27.6036 -26.5963 -26.5963 -26.5960 -26.5960 -11.2954 -11.2954 -11.0412 -11.0412 -11.0348 -11.0348 -10.3005 -10.3005 -10.2824 -10.2824 -10.0519 -10.0519 -10.0468 -10.0468 -10.0106 -10.0106 -10.0007 -10.0007 -3.0605 -3.0605 2.8366 2.8366 3.5195 3.5195 3.8634 3.8634 6.4594 6.4594 6.8465 6.8465 7.6060 7.6060 7.7719 7.7719 k = 0.5000 0.1711 0.3704 ( 4566 PWs) bands (ev): -27.6036 -27.6036 -26.5963 -26.5963 -26.5960 -26.5960 -11.2953 -11.2953 -11.0406 -11.0406 -11.0350 -11.0350 -10.3006 -10.3006 -10.2816 -10.2816 -10.0508 -10.0508 -10.0460 -10.0460 -10.0123 -10.0123 -10.0017 -10.0017 -3.0626 -3.0626 2.8129 2.8129 3.5449 3.5449 3.8727 3.8727 6.5278 6.5278 6.7913 6.7913 7.5700 7.5700 7.8186 7.8186 k = 0.5000 0.1818 0.3553 ( 4560 PWs) bands (ev): -27.6036 -27.6036 -26.5963 -26.5963 -26.5960 -26.5960 -11.2952 -11.2952 -11.0401 -11.0401 -11.0351 -11.0351 -10.3007 -10.3007 -10.2809 -10.2809 -10.0496 -10.0496 -10.0453 -10.0453 -10.0141 -10.0141 -10.0028 -10.0028 -3.0645 -3.0645 2.7906 2.7906 3.5696 3.5696 3.8820 3.8820 6.5986 6.5986 6.7366 6.7366 7.5380 7.5380 7.8605 7.8605 k = 0.5000 0.1925 0.3402 ( 4574 PWs) bands (ev): -27.6037 -27.6037 -26.5963 -26.5963 -26.5960 -26.5960 -11.2951 -11.2951 -11.0396 -11.0396 -11.0352 -11.0352 -10.3009 -10.3009 -10.2801 -10.2801 -10.0483 -10.0483 -10.0445 -10.0445 -10.0159 -10.0159 -10.0038 -10.0038 -3.0664 -3.0664 2.7699 2.7699 3.5929 3.5929 3.8915 3.8915 6.6611 6.6611 6.6938 6.6938 7.5100 7.5100 7.8937 7.8937 k = 0.5000 0.2031 0.3251 ( 4568 PWs) bands (ev): -27.6037 -27.6037 -26.5963 -26.5963 -26.5959 -26.5959 -11.2951 -11.2951 -11.0392 -11.0392 -11.0353 -11.0353 -10.3011 -10.3011 -10.2794 -10.2794 -10.0471 -10.0471 -10.0437 -10.0437 -10.0176 -10.0176 -10.0049 -10.0049 -3.0681 -3.0681 2.7511 2.7511 3.6142 3.6142 3.9013 3.9013 6.6250 6.6250 6.7542 6.7542 7.4857 7.4857 7.9119 7.9119 k = 0.5000 0.2138 0.3100 ( 4566 PWs) bands (ev): -27.6037 -27.6037 -26.5963 -26.5963 -26.5959 -26.5959 -11.2950 -11.2950 -11.0388 -11.0388 -11.0353 -11.0353 -10.3013 -10.3013 -10.2787 -10.2787 -10.0458 -10.0458 -10.0429 -10.0429 -10.0194 -10.0194 -10.0059 -10.0059 -3.0697 -3.0697 2.7341 2.7341 3.6331 3.6331 3.9115 3.9115 6.5764 6.5764 6.8324 6.8324 7.4649 7.4649 7.9068 7.9068 k = 0.5000 0.2245 0.2948 ( 4566 PWs) bands (ev): -27.6037 -27.6037 -26.5963 -26.5963 -26.5959 -26.5959 -11.2949 -11.2949 -11.0385 -11.0385 -11.0353 -11.0353 -10.3015 -10.3015 -10.2780 -10.2780 -10.0444 -10.0444 -10.0421 -10.0421 -10.0212 -10.0212 -10.0068 -10.0068 -3.0712 -3.0712 2.7192 2.7192 3.6494 3.6494 3.9218 3.9218 6.5312 6.5312 6.9132 6.9132 7.4473 7.4473 7.8734 7.8734 k = 0.5000 0.2352 0.2797 ( 4562 PWs) bands (ev): -27.6037 -27.6037 -26.5963 -26.5963 -26.5959 -26.5959 -11.2949 -11.2949 -11.0383 -11.0383 -11.0353 -11.0353 -10.3017 -10.3017 -10.2774 -10.2774 -10.0431 -10.0431 -10.0413 -10.0413 -10.0228 -10.0228 -10.0077 -10.0077 -3.0724 -3.0724 2.7065 2.7065 3.6629 3.6629 3.9320 3.9320 6.4909 6.4909 6.9957 6.9957 7.4327 7.4327 7.8175 7.8175 k = 0.5000 0.2459 0.2646 ( 4564 PWs) bands (ev): -27.6037 -27.6037 -26.5963 -26.5963 -26.5959 -26.5959 -11.2948 -11.2948 -11.0381 -11.0381 -11.0352 -11.0352 -10.3019 -10.3019 -10.2770 -10.2770 -10.0419 -10.0419 -10.0406 -10.0406 -10.0244 -10.0244 -10.0085 -10.0085 -3.0734 -3.0734 2.6960 2.6960 3.6736 3.6736 3.9414 3.9414 6.4566 6.4566 7.0795 7.0795 7.4210 7.4210 7.7483 7.7483 k = 0.5000 0.2566 0.2495 ( 4564 PWs) bands (ev): -27.6037 -27.6037 -26.5963 -26.5963 -26.5959 -26.5959 -11.2948 -11.2948 -11.0380 -11.0380 -11.0352 -11.0352 -10.3020 -10.3020 -10.2766 -10.2766 -10.0409 -10.0409 -10.0398 -10.0398 -10.0259 -10.0259 -10.0092 -10.0092 -3.0742 -3.0742 2.6877 2.6877 3.6816 3.6816 3.9495 3.9495 6.4290 6.4290 7.1642 7.1642 7.4121 7.4121 7.6719 7.6719 k = 0.5000 0.2673 0.2344 ( 4568 PWs) bands (ev): -27.6037 -27.6037 -26.5963 -26.5963 -26.5959 -26.5959 -11.2948 -11.2948 -11.0380 -11.0380 -11.0351 -11.0351 -10.3021 -10.3021 -10.2763 -10.2763 -10.0403 -10.0403 -10.0390 -10.0390 -10.0271 -10.0271 -10.0097 -10.0097 -3.0748 -3.0748 2.6818 2.6818 3.6872 3.6872 3.9558 3.9558 6.4088 6.4088 7.2492 7.2492 7.4058 7.4058 7.5917 7.5917 k = 0.5000 0.2780 0.2192 ( 4578 PWs) bands (ev): -27.6038 -27.6038 -26.5964 -26.5964 -26.5959 -26.5959 -11.2948 -11.2948 -11.0379 -11.0379 -11.0351 -11.0351 -10.3022 -10.3022 -10.2761 -10.2761 -10.0399 -10.0399 -10.0384 -10.0384 -10.0279 -10.0279 -10.0100 -10.0100 -3.0752 -3.0752 2.6782 2.6782 3.6905 3.6905 3.9598 3.9598 6.3965 6.3965 7.3332 7.3332 7.4023 7.4023 7.5098 7.5098 k = 0.5000 0.2887 0.2041 ( 4584 PWs) bands (ev): -27.6038 -27.6038 -26.5964 -26.5964 -26.5959 -26.5959 -11.2948 -11.2948 -11.0379 -11.0379 -11.0351 -11.0351 -10.3022 -10.3022 -10.2761 -10.2761 -10.0398 -10.0398 -10.0382 -10.0382 -10.0282 -10.0282 -10.0101 -10.0101 -3.0753 -3.0753 2.6771 2.6771 3.6916 3.6916 3.9611 3.9611 6.3924 6.3924 7.3918 7.3918 7.4095 7.4095 7.4435 7.4435 k = 0.5000 0.2887 0.2041 ( 4584 PWs) bands (ev): -27.6038 -27.6038 -26.5964 -26.5964 -26.5959 -26.5959 -11.2948 -11.2948 -11.0379 -11.0379 -11.0351 -11.0351 -10.3022 -10.3022 -10.2761 -10.2761 -10.0398 -10.0398 -10.0382 -10.0382 -10.0282 -10.0282 -10.0101 -10.0101 -3.0753 -3.0753 2.6771 2.6771 3.6916 3.6916 3.9611 3.9611 6.3924 6.3924 7.3918 7.3918 7.4095 7.4095 7.4435 7.4435 k = 0.4946 0.2855 0.2219 ( 4577 PWs) bands (ev): -27.6038 -27.6038 -26.5964 -26.5964 -26.5959 -26.5959 -11.2948 -11.2948 -11.0379 -11.0379 -11.0351 -11.0351 -10.3022 -10.3022 -10.2761 -10.2761 -10.0399 -10.0399 -10.0384 -10.0384 -10.0279 -10.0279 -10.0100 -10.0100 -3.0752 -3.0752 2.6783 2.6783 3.6905 3.6905 3.9597 3.9597 6.3967 6.3967 7.3318 7.3318 7.4024 7.4024 7.5111 7.5111 k = 0.4891 0.2824 0.2396 ( 4565 PWs) bands (ev): -27.6037 -27.6037 -26.5963 -26.5963 -26.5959 -26.5959 -11.2948 -11.2948 -11.0380 -11.0380 -11.0351 -11.0351 -10.3021 -10.3021 -10.2763 -10.2763 -10.0403 -10.0403 -10.0391 -10.0391 -10.0270 -10.0270 -10.0097 -10.0097 -3.0748 -3.0748 2.6820 2.6820 3.6871 3.6871 3.9556 3.9556 6.4094 6.4094 7.2464 7.2464 7.4059 7.4059 7.5944 7.5944 k = 0.4837 0.2793 0.2574 ( 4567 PWs) bands (ev): -27.6037 -27.6037 -26.5963 -26.5963 -26.5959 -26.5959 -11.2948 -11.2948 -11.0380 -11.0380 -11.0352 -11.0352 -10.3020 -10.3020 -10.2766 -10.2766 -10.0410 -10.0410 -10.0399 -10.0399 -10.0258 -10.0258 -10.0092 -10.0092 -3.0742 -3.0742 2.6881 2.6881 3.6813 3.6813 3.9491 3.9491 6.4302 6.4302 7.1600 7.1600 7.4124 7.4124 7.6759 7.6759 k = 0.4783 0.2761 0.2751 ( 4566 PWs) bands (ev): -27.6037 -27.6037 -26.5963 -26.5963 -26.5959 -26.5959 -11.2948 -11.2948 -11.0381 -11.0381 -11.0352 -11.0352 -10.3019 -10.3019 -10.2770 -10.2770 -10.0420 -10.0420 -10.0406 -10.0406 -10.0243 -10.0243 -10.0085 -10.0085 -3.0734 -3.0734 2.6966 2.6966 3.6729 3.6729 3.9408 3.9408 6.4586 6.4586 7.0741 7.0741 7.4214 7.4214 7.7532 7.7532 k = 0.4728 0.2730 0.2929 ( 4562 PWs) bands (ev): -27.6037 -27.6037 -26.5963 -26.5963 -26.5959 -26.5959 -11.2949 -11.2949 -11.0383 -11.0383 -11.0353 -11.0353 -10.3017 -10.3017 -10.2775 -10.2775 -10.0432 -10.0432 -10.0414 -10.0414 -10.0227 -10.0227 -10.0077 -10.0077 -3.0723 -3.0723 2.7075 2.7075 3.6618 3.6618 3.9313 3.9313 6.4936 6.4936 6.9896 6.9896 7.4331 7.4331 7.8226 7.8226 k = 0.4674 0.2698 0.3106 ( 4563 PWs) bands (ev): -27.6037 -27.6037 -26.5963 -26.5963 -26.5959 -26.5959 -11.2949 -11.2949 -11.0385 -11.0385 -11.0353 -11.0353 -10.3015 -10.3015 -10.2781 -10.2781 -10.0446 -10.0446 -10.0421 -10.0421 -10.0210 -10.0210 -10.0068 -10.0068 -3.0710 -3.0710 2.7206 2.7206 3.6476 3.6476 3.9212 3.9212 6.5339 6.5339 6.9073 6.9073 7.4475 7.4475 7.8770 7.8770 k = 0.4620 0.2667 0.3284 ( 4565 PWs) bands (ev): -27.6037 -27.6037 -26.5963 -26.5963 -26.5959 -26.5959 -11.2950 -11.2950 -11.0389 -11.0389 -11.0353 -11.0353 -10.3013 -10.3013 -10.2787 -10.2787 -10.0459 -10.0459 -10.0430 -10.0430 -10.0192 -10.0192 -10.0058 -10.0058 -3.0696 -3.0696 2.7360 2.7360 3.6304 3.6304 3.9112 3.9112 6.5764 6.5764 6.8298 6.8298 7.4644 7.4644 7.9053 7.9053 k = 0.4565 0.2636 0.3461 ( 4572 PWs) bands (ev): -27.6037 -27.6037 -26.5963 -26.5963 -26.5959 -26.5959 -11.2951 -11.2951 -11.0393 -11.0393 -11.0353 -11.0353 -10.3011 -10.3011 -10.2795 -10.2795 -10.0472 -10.0472 -10.0438 -10.0438 -10.0174 -10.0174 -10.0047 -10.0047 -3.0679 -3.0679 2.7534 2.7534 3.6102 3.6102 3.9019 3.9019 6.6116 6.6116 6.7656 6.7656 7.4840 7.4840 7.9041 7.9041 k = 0.4511 0.2604 0.3639 ( 4568 PWs) bands (ev): -27.6036 -27.6036 -26.5963 -26.5963 -26.5959 -26.5959 -11.2951 -11.2951 -11.0397 -11.0397 -11.0352 -11.0352 -10.3009 -10.3009 -10.2802 -10.2802 -10.0485 -10.0485 -10.0446 -10.0446 -10.0156 -10.0156 -10.0037 -10.0037 -3.0661 -3.0661 2.7728 2.7728 3.5872 3.5872 3.8935 3.8935 6.6055 6.6055 6.7477 6.7477 7.5063 7.5063 7.8825 7.8825 k = 0.4457 0.2573 0.3816 ( 4570 PWs) bands (ev): -27.6036 -27.6036 -26.5964 -26.5964 -26.5959 -26.5959 -11.2952 -11.2952 -11.0402 -11.0402 -11.0350 -11.0350 -10.3008 -10.3008 -10.2810 -10.2810 -10.0497 -10.0497 -10.0455 -10.0455 -10.0138 -10.0138 -10.0026 -10.0026 -3.0642 -3.0642 2.7940 2.7940 3.5618 3.5618 3.8862 3.8862 6.5504 6.5504 6.7825 6.7825 7.5312 7.5312 7.8509 7.8509 k = 0.4402 0.2542 0.3994 ( 4567 PWs) bands (ev): -27.6036 -27.6036 -26.5964 -26.5964 -26.5959 -26.5959 -11.2953 -11.2953 -11.0408 -11.0408 -11.0348 -11.0348 -10.3006 -10.3006 -10.2817 -10.2817 -10.0509 -10.0509 -10.0463 -10.0463 -10.0120 -10.0120 -10.0015 -10.0015 -3.0622 -3.0622 2.8168 2.8168 3.5346 3.5346 3.8801 3.8801 6.4821 6.4821 6.8322 6.8322 7.5587 7.5587 7.8163 7.8163 k = 0.4348 0.2510 0.4171 ( 4571 PWs) bands (ev): -27.6036 -27.6036 -26.5964 -26.5964 -26.5959 -26.5959 -11.2954 -11.2954 -11.0414 -11.0414 -11.0346 -11.0346 -10.3006 -10.3006 -10.2825 -10.2825 -10.0520 -10.0520 -10.0470 -10.0470 -10.0102 -10.0102 -10.0005 -10.0005 -3.0602 -3.0602 2.8410 2.8410 3.5061 3.5061 3.8751 3.8751 6.4123 6.4123 6.8825 6.8825 7.5889 7.5889 7.7844 7.7844 k = 0.4293 0.2479 0.4349 ( 4563 PWs) bands (ev): -27.6036 -27.6036 -26.5964 -26.5964 -26.5959 -26.5959 -11.2955 -11.2955 -11.0421 -11.0421 -11.0344 -11.0344 -10.3006 -10.3006 -10.2831 -10.2831 -10.0531 -10.0531 -10.0478 -10.0478 -10.0085 -10.0085 -9.9996 -9.9996 -3.0581 -3.0581 2.8662 2.8662 3.4771 3.4771 3.8711 3.8711 6.3440 6.3440 6.9273 6.9273 7.6217 7.6217 7.7604 7.7604 k = 0.4239 0.2447 0.4526 ( 4571 PWs) bands (ev): -27.6035 -27.6035 -26.5965 -26.5965 -26.5959 -26.5959 -11.2956 -11.2956 -11.0427 -11.0427 -11.0342 -11.0342 -10.3007 -10.3007 -10.2837 -10.2837 -10.0540 -10.0540 -10.0485 -10.0485 -10.0068 -10.0068 -9.9986 -9.9986 -3.0560 -3.0560 2.8920 2.8920 3.4482 3.4482 3.8681 3.8681 6.2781 6.2781 6.9619 6.9619 7.6571 7.6571 7.7490 7.7490 k = 0.4185 0.2416 0.4704 ( 4565 PWs) bands (ev): -27.6035 -27.6035 -26.5966 -26.5966 -26.5958 -26.5958 -11.2956 -11.2956 -11.0434 -11.0434 -11.0339 -11.0339 -10.3009 -10.3009 -10.2842 -10.2842 -10.0549 -10.0549 -10.0492 -10.0492 -10.0052 -10.0052 -9.9978 -9.9978 -3.0539 -3.0539 2.9179 2.9179 3.4204 3.4204 3.8658 3.8658 6.2151 6.2151 6.9823 6.9823 7.6949 7.6949 7.7543 7.7543 k = 0.4130 0.2385 0.4881 ( 4572 PWs) bands (ev): -27.6035 -27.6035 -26.5967 -26.5967 -26.5958 -26.5958 -11.2957 -11.2957 -11.0441 -11.0441 -11.0336 -11.0336 -10.3011 -10.3011 -10.2846 -10.2846 -10.0557 -10.0557 -10.0499 -10.0499 -10.0037 -10.0037 -9.9970 -9.9970 -3.0519 -3.0519 2.9431 2.9431 3.3945 3.3945 3.8643 3.8643 6.1556 6.1556 6.9867 6.9867 7.7352 7.7352 7.7781 7.7781 k = 0.4076 0.2353 0.5059 ( 4568 PWs) bands (ev): -27.6035 -27.6035 -26.5967 -26.5967 -26.5957 -26.5957 -11.2958 -11.2958 -11.0447 -11.0447 -11.0333 -11.0333 -10.3015 -10.3015 -10.2849 -10.2849 -10.0564 -10.0564 -10.0505 -10.0505 -10.0023 -10.0023 -9.9963 -9.9963 -3.0500 -3.0500 2.9666 2.9666 3.3717 3.3717 3.8634 3.8634 6.0997 6.0997 6.9756 6.9756 7.7779 7.7779 7.8191 7.8191 k = 0.4022 0.2322 0.5236 ( 4572 PWs) bands (ev): -27.6035 -27.6035 -26.5968 -26.5968 -26.5956 -26.5956 -11.2959 -11.2959 -11.0454 -11.0454 -11.0330 -11.0330 -10.3019 -10.3019 -10.2851 -10.2851 -10.0570 -10.0570 -10.0511 -10.0511 -10.0009 -10.0009 -9.9956 -9.9956 -3.0483 -3.0483 2.9872 2.9872 3.3534 3.3534 3.8630 3.8630 6.0477 6.0477 6.9520 6.9520 7.8230 7.8230 7.8736 7.8736 k = 0.3967 0.2291 0.5414 ( 4574 PWs) bands (ev): -27.6035 -27.6035 -26.5969 -26.5969 -26.5956 -26.5956 -11.2960 -11.2960 -11.0460 -11.0460 -11.0326 -11.0326 -10.3023 -10.3023 -10.2853 -10.2853 -10.0575 -10.0575 -10.0517 -10.0517 -9.9997 -9.9997 -9.9950 -9.9950 -3.0467 -3.0467 3.0031 3.0031 3.3413 3.3413 3.8632 3.8632 5.9998 5.9998 6.9193 6.9193 7.8702 7.8702 7.9368 7.9368 k = 0.3913 0.2259 0.5591 ( 4568 PWs) bands (ev): -27.6034 -27.6034 -26.5970 -26.5970 -26.5955 -26.5955 -11.2960 -11.2960 -11.0466 -11.0466 -11.0323 -11.0323 -10.3028 -10.3028 -10.2854 -10.2854 -10.0580 -10.0580 -10.0521 -10.0521 -9.9986 -9.9986 -9.9945 -9.9945 -3.0454 -3.0454 3.0130 3.0130 3.3368 3.3368 3.8639 3.8639 5.9562 5.9562 6.8805 6.8805 7.9193 7.9193 8.0028 8.0028 k = 0.3859 0.2228 0.5769 ( 4568 PWs) bands (ev): -27.6034 -27.6034 -26.5972 -26.5972 -26.5953 -26.5953 -11.2961 -11.2961 -11.0471 -11.0471 -11.0320 -11.0320 -10.3032 -10.3032 -10.2855 -10.2855 -10.0583 -10.0583 -10.0526 -10.0526 -9.9977 -9.9977 -9.9939 -9.9939 -3.0443 -3.0443 3.0159 3.0159 3.3408 3.3408 3.8652 3.8652 5.9171 5.9171 6.8383 6.8383 7.9696 7.9696 8.0647 8.0647 k = 0.3804 0.2196 0.5946 ( 4568 PWs) bands (ev): -27.6034 -27.6034 -26.5973 -26.5973 -26.5952 -26.5952 -11.2962 -11.2962 -11.0476 -11.0476 -11.0316 -11.0316 -10.3036 -10.3036 -10.2856 -10.2856 -10.0587 -10.0587 -10.0529 -10.0529 -9.9971 -9.9971 -9.9933 -9.9933 -3.0435 -3.0435 3.0121 3.0121 3.3529 3.3529 3.8669 3.8669 5.8827 5.8827 6.7944 6.7944 8.0197 8.0197 8.1034 8.1034 k = 0.3750 0.2165 0.6124 ( 4580 PWs) bands (ev): -27.6034 -27.6034 -26.5974 -26.5974 -26.5951 -26.5951 -11.2962 -11.2962 -11.0481 -11.0481 -11.0313 -11.0313 -10.3038 -10.3038 -10.2857 -10.2857 -10.0589 -10.0589 -10.0532 -10.0532 -9.9968 -9.9968 -9.9926 -9.9926 -3.0430 -3.0430 3.0028 3.0028 3.3717 3.3717 3.8691 3.8691 5.8529 5.8529 6.7501 6.7501 8.0608 8.0608 8.1076 8.1076 k = 0.6250-0.0722 0.4082 ( 4580 PWs) bands (ev): -27.6034 -27.6034 -26.5974 -26.5974 -26.5951 -26.5951 -11.2962 -11.2962 -11.0481 -11.0481 -11.0313 -11.0313 -10.3038 -10.3038 -10.2857 -10.2857 -10.0589 -10.0589 -10.0532 -10.0532 -9.9968 -9.9968 -9.9926 -9.9926 -3.0430 -3.0430 3.0028 3.0028 3.3717 3.3717 3.8691 3.8691 5.8529 5.8529 6.7501 6.7501 8.0608 8.0608 8.1076 8.1076 k = 0.6161-0.0876 0.4082 ( 4562 PWs) bands (ev): -27.6034 -27.6034 -26.5976 -26.5976 -26.5949 -26.5949 -11.2962 -11.2962 -11.0488 -11.0488 -11.0307 -11.0307 -10.3042 -10.3042 -10.2859 -10.2859 -10.0594 -10.0594 -10.0534 -10.0534 -9.9965 -9.9965 -9.9914 -9.9914 -3.0425 -3.0425 2.9835 2.9835 3.4088 3.4088 3.8735 3.8735 5.8088 5.8088 6.6773 6.6773 8.1054 8.1054 8.1364 8.1364 k = 0.6071-0.1031 0.4082 ( 4566 PWs) bands (ev): -27.6034 -27.6034 -26.5978 -26.5978 -26.5947 -26.5947 -11.2963 -11.2963 -11.0494 -11.0494 -11.0302 -11.0302 -10.3046 -10.3046 -10.2861 -10.2861 -10.0597 -10.0597 -10.0537 -10.0537 -9.9964 -9.9964 -9.9902 -9.9902 -3.0423 -3.0423 2.9638 2.9638 3.4481 3.4481 3.8787 3.8787 5.7666 5.7666 6.6043 6.6043 8.1508 8.1508 8.1659 8.1659 k = 0.5982-0.1186 0.4082 ( 4564 PWs) bands (ev): -27.6034 -27.6034 -26.5980 -26.5980 -26.5945 -26.5945 -11.2963 -11.2963 -11.0500 -11.0500 -11.0296 -11.0296 -10.3050 -10.3050 -10.2864 -10.2864 -10.0601 -10.0601 -10.0540 -10.0540 -9.9962 -9.9962 -9.9890 -9.9890 -3.0421 -3.0421 2.9445 2.9445 3.4883 3.4883 3.8847 3.8847 5.7262 5.7262 6.5323 6.5323 8.1955 8.1955 8.1972 8.1972 k = 0.5893-0.1340 0.4082 ( 4588 PWs) bands (ev): -27.6034 -27.6034 -26.5982 -26.5982 -26.5944 -26.5944 -11.2964 -11.2964 -11.0506 -11.0506 -11.0291 -11.0291 -10.3053 -10.3053 -10.2866 -10.2866 -10.0604 -10.0604 -10.0543 -10.0543 -9.9961 -9.9961 -9.9879 -9.9879 -3.0422 -3.0422 2.9260 2.9260 3.5283 3.5283 3.8918 3.8918 5.6876 5.6876 6.4625 6.4625 8.2262 8.2262 8.2432 8.2432 k = 0.5804-0.1495 0.4082 ( 4592 PWs) bands (ev): -27.6034 -27.6034 -26.5984 -26.5984 -26.5942 -26.5942 -11.2965 -11.2965 -11.0511 -11.0511 -11.0286 -11.0286 -10.3056 -10.3056 -10.2868 -10.2868 -10.0606 -10.0606 -10.0546 -10.0546 -9.9960 -9.9960 -9.9869 -9.9869 -3.0423 -3.0423 2.9086 2.9086 3.5670 3.5670 3.9000 3.9000 5.6511 5.6511 6.3960 6.3960 8.2568 8.2569 8.2771 8.2771 k = 0.5714-0.1650 0.4082 ( 4600 PWs) bands (ev): -27.6034 -27.6034 -26.5986 -26.5986 -26.5941 -26.5941 -11.2965 -11.2965 -11.0516 -11.0516 -11.0282 -11.0282 -10.3059 -10.3059 -10.2871 -10.2871 -10.0607 -10.0607 -10.0548 -10.0548 -9.9959 -9.9959 -9.9860 -9.9860 -3.0424 -3.0424 2.8927 2.8927 3.6034 3.6034 3.9097 3.9097 5.6166 5.6166 6.3336 6.3336 8.2875 8.2875 8.2968 8.2968 k = 0.5625-0.1804 0.4082 ( 4592 PWs) bands (ev): -27.6034 -27.6034 -26.5987 -26.5987 -26.5940 -26.5940 -11.2965 -11.2965 -11.0520 -11.0520 -11.0278 -11.0278 -10.3062 -10.3062 -10.2872 -10.2872 -10.0608 -10.0608 -10.0551 -10.0551 -9.9958 -9.9958 -9.9852 -9.9852 -3.0426 -3.0426 2.8783 2.8783 3.6364 3.6364 3.9209 3.9209 5.5845 5.5845 6.2764 6.2764 8.3119 8.3119 8.3191 8.3191 k = 0.5536-0.1959 0.4082 ( 4592 PWs) bands (ev): -27.6034 -27.6034 -26.5988 -26.5988 -26.5939 -26.5939 -11.2965 -11.2965 -11.0524 -11.0524 -11.0274 -11.0274 -10.3064 -10.3064 -10.2874 -10.2874 -10.0609 -10.0609 -10.0553 -10.0553 -9.9957 -9.9957 -9.9845 -9.9845 -3.0429 -3.0429 2.8656 2.8656 3.6652 3.6652 3.9335 3.9335 5.5548 5.5548 6.2252 6.2252 8.3249 8.3249 8.3494 8.3494 k = 0.5446-0.2114 0.4082 ( 4580 PWs) bands (ev): -27.6034 -27.6034 -26.5989 -26.5989 -26.5937 -26.5937 -11.2966 -11.2966 -11.0527 -11.0527 -11.0270 -11.0270 -10.3067 -10.3067 -10.2875 -10.2875 -10.0610 -10.0610 -10.0556 -10.0556 -9.9956 -9.9956 -9.9839 -9.9839 -3.0431 -3.0431 2.8548 2.8548 3.6892 3.6892 3.9471 3.9471 5.5281 5.5281 6.1807 6.1807 8.3349 8.3349 8.3793 8.3793 k = 0.5357-0.2268 0.4082 ( 4584 PWs) bands (ev): -27.6034 -27.6034 -26.5989 -26.5989 -26.5937 -26.5937 -11.2966 -11.2966 -11.0529 -11.0529 -11.0268 -11.0268 -10.3068 -10.3068 -10.2877 -10.2877 -10.0610 -10.0610 -10.0557 -10.0557 -9.9955 -9.9955 -9.9835 -9.9835 -3.0433 -3.0433 2.8458 2.8458 3.7082 3.7082 3.9608 3.9608 5.5050 5.5050 6.1435 6.1435 8.3424 8.3424 8.4080 8.4080 k = 0.5268-0.2423 0.4082 ( 4580 PWs) bands (ev): -27.6034 -27.6034 -26.5990 -26.5990 -26.5936 -26.5936 -11.2966 -11.2966 -11.0532 -11.0532 -11.0265 -11.0265 -10.3070 -10.3070 -10.2878 -10.2878 -10.0610 -10.0610 -10.0559 -10.0559 -9.9955 -9.9955 -9.9831 -9.9831 -3.0435 -3.0435 2.8387 2.8387 3.7224 3.7224 3.9734 3.9734 5.4859 5.4859 6.1142 6.1142 8.3478 8.3478 8.4345 8.4345 k = 0.5179-0.2577 0.4082 ( 4572 PWs) bands (ev): -27.6034 -27.6034 -26.5990 -26.5990 -26.5936 -26.5936 -11.2966 -11.2966 -11.0533 -11.0533 -11.0264 -11.0264 -10.3070 -10.3070 -10.2879 -10.2879 -10.0610 -10.0610 -10.0560 -10.0560 -9.9954 -9.9954 -9.9828 -9.9828 -3.0436 -3.0436 2.8337 2.8337 3.7321 3.7321 3.9836 3.9836 5.4717 5.4717 6.0930 6.0930 8.3514 8.3514 8.4572 8.4572 k = 0.5089-0.2732 0.4082 ( 4568 PWs) bands (ev): -27.6034 -27.6034 -26.5990 -26.5990 -26.5936 -26.5936 -11.2966 -11.2966 -11.0534 -11.0534 -11.0263 -11.0263 -10.3071 -10.3071 -10.2879 -10.2879 -10.0610 -10.0610 -10.0561 -10.0561 -9.9954 -9.9954 -9.9826 -9.9826 -3.0437 -3.0437 2.8306 2.8306 3.7377 3.7377 3.9903 3.9903 5.4629 5.4629 6.0802 6.0802 8.3534 8.3534 8.4732 8.4732 k = 0.5000-0.2887 0.4082 ( 4568 PWs) bands (ev): -27.6034 -27.6034 -26.5990 -26.5990 -26.5935 -26.5935 -11.2966 -11.2966 -11.0534 -11.0534 -11.0262 -11.0262 -10.3071 -10.3071 -10.2879 -10.2879 -10.0610 -10.0610 -10.0561 -10.0561 -9.9954 -9.9954 -9.9826 -9.9826 -3.0437 -3.0437 2.8296 2.8296 3.7395 3.7395 3.9926 3.9926 5.4599 5.4599 6.0759 6.0759 8.3541 8.3541 8.4791 8.4791 Writing output data file K3Sb.save init_run : 0.25s CPU 0.38s WALL ( 1 calls) electrons : 122.81s CPU 124.72s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 122.81s CPU 124.72s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.08s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 254 calls) cegterg : 112.70s CPU 114.25s WALL ( 515 calls) Called by sum_band: Called by *egterg: h_psi : 68.21s CPU 69.22s WALL ( 7983 calls) s_psi : 3.66s CPU 3.70s WALL ( 7983 calls) g_psi : 0.16s CPU 0.18s WALL ( 7214 calls) cdiaghg : 38.02s CPU 38.49s WALL ( 7468 calls) cegterg:over : 3.49s CPU 3.55s WALL ( 7214 calls) cegterg:upda : 3.55s CPU 3.75s WALL ( 7214 calls) cegterg:last : 1.54s CPU 1.50s WALL ( 1059 calls) cdiaghg:chol : 2.02s CPU 2.18s WALL ( 7468 calls) cdiaghg:inve : 1.22s CPU 1.19s WALL ( 7468 calls) cdiaghg:para : 2.00s CPU 2.18s WALL ( 14936 calls) Called by h_psi: h_psi:vloc : 59.94s CPU 60.81s WALL ( 7983 calls) h_psi:vnl : 8.10s CPU 8.25s WALL ( 7983 calls) add_vuspsi : 4.15s CPU 4.32s WALL ( 7983 calls) General routines calbec : 3.92s CPU 3.91s WALL ( 7983 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 55.73s CPU 56.46s WALL ( 542492 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.14s WALL ( 508 calls) Parallel routines fft_scatter : 18.72s CPU 19.31s WALL ( 542515 calls) PWSCF : 2m13.78s CPU 2m23.61s WALL This run was terminated on: 20:14:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=