Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14: 7 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: ./SrSe.save/ 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 35 21 6 821 381 63 Max 36 22 7 825 394 65 Sum 1261 757 235 29603 13851 2277 bravais-lattice index = 14 lattice parameter (alat) = 8.3248 a.u. unit-cell volume = 407.9441 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.324763 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Se 6.00 78.96000 Se( 1.00) Sr 10.00 87.62000 Sr( 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= 337 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0098039 -0.0056603 0.0080049), wk = 0.0029674 k( 3) = ( 0.0196078 -0.0113206 0.0160097), wk = 0.0029674 k( 4) = ( 0.0294118 -0.0169809 0.0240146), wk = 0.0029674 k( 5) = ( 0.0392157 -0.0226412 0.0320195), wk = 0.0029674 k( 6) = ( 0.0490196 -0.0283015 0.0400243), wk = 0.0029674 k( 7) = ( 0.0588235 -0.0339618 0.0480292), wk = 0.0029674 k( 8) = ( 0.0686275 -0.0396221 0.0560341), wk = 0.0029674 k( 9) = ( 0.0784314 -0.0452824 0.0640389), wk = 0.0029674 k( 10) = ( 0.0882353 -0.0509427 0.0720438), wk = 0.0029674 k( 11) = ( 0.0980392 -0.0566030 0.0800487), wk = 0.0029674 k( 12) = ( 0.1078431 -0.0622633 0.0880536), wk = 0.0029674 k( 13) = ( 0.1176471 -0.0679236 0.0960584), wk = 0.0029674 k( 14) = ( 0.1274510 -0.0735839 0.1040633), wk = 0.0029674 k( 15) = ( 0.1372549 -0.0792442 0.1120682), wk = 0.0029674 k( 16) = ( 0.1470588 -0.0849044 0.1200730), wk = 0.0029674 k( 17) = ( 0.1568627 -0.0905648 0.1280779), wk = 0.0029674 k( 18) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0029674 k( 19) = ( 0.1764706 -0.1018853 0.1440876), wk = 0.0029674 k( 20) = ( 0.1862745 -0.1075456 0.1520925), wk = 0.0029674 k( 21) = ( 0.1960784 -0.1132059 0.1600974), wk = 0.0029674 k( 22) = ( 0.2058823 -0.1188662 0.1681022), wk = 0.0029674 k( 23) = ( 0.2156863 -0.1245265 0.1761071), wk = 0.0029674 k( 24) = ( 0.2254902 -0.1301868 0.1841120), wk = 0.0029674 k( 25) = ( 0.2352941 -0.1358471 0.1921168), wk = 0.0029674 k( 26) = ( 0.2450980 -0.1415074 0.2001217), wk = 0.0029674 k( 27) = ( 0.2549020 -0.1471677 0.2081266), wk = 0.0029674 k( 28) = ( 0.2647059 -0.1528280 0.2161314), wk = 0.0029674 k( 29) = ( 0.2745098 -0.1584883 0.2241363), wk = 0.0029674 k( 30) = ( 0.2843137 -0.1641486 0.2321412), wk = 0.0029674 k( 31) = ( 0.2941177 -0.1698089 0.2401461), wk = 0.0029674 k( 32) = ( 0.3039216 -0.1754692 0.2481509), wk = 0.0029674 k( 33) = ( 0.3137255 -0.1811295 0.2561558), wk = 0.0029674 k( 34) = ( 0.3235294 -0.1867898 0.2641607), wk = 0.0029674 k( 35) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0029674 k( 36) = ( 0.3431373 -0.1981104 0.2801704), wk = 0.0029674 k( 37) = ( 0.3529412 -0.2037707 0.2881753), wk = 0.0029674 k( 38) = ( 0.3627451 -0.2094310 0.2961801), wk = 0.0029674 k( 39) = ( 0.3725490 -0.2150913 0.3041850), wk = 0.0029674 k( 40) = ( 0.3823529 -0.2207516 0.3121899), wk = 0.0029674 k( 41) = ( 0.3921569 -0.2264119 0.3201947), wk = 0.0029674 k( 42) = ( 0.4019608 -0.2320722 0.3281996), wk = 0.0029674 k( 43) = ( 0.4117647 -0.2377325 0.3362045), wk = 0.0029674 k( 44) = ( 0.4215686 -0.2433928 0.3442093), wk = 0.0029674 k( 45) = ( 0.4313726 -0.2490531 0.3522142), wk = 0.0029674 k( 46) = ( 0.4411765 -0.2547134 0.3602191), wk = 0.0029674 k( 47) = ( 0.4509804 -0.2603736 0.3682239), wk = 0.0029674 k( 48) = ( 0.4607843 -0.2660339 0.3762288), wk = 0.0029674 k( 49) = ( 0.4705882 -0.2716942 0.3842337), wk = 0.0029674 k( 50) = ( 0.4803922 -0.2773545 0.3922386), wk = 0.0029674 k( 51) = ( 0.4901961 -0.2830148 0.4002434), wk = 0.0029674 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029674 k( 53) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029674 k( 54) = ( 0.5000000 -0.2775723 0.4160992), wk = 0.0029674 k( 55) = ( 0.5000000 -0.2664694 0.4239501), wk = 0.0029674 k( 56) = ( 0.5000000 -0.2553665 0.4318011), wk = 0.0029674 k( 57) = ( 0.5000000 -0.2442636 0.4396520), wk = 0.0029674 k( 58) = ( 0.5000000 -0.2331607 0.4475029), wk = 0.0029674 k( 59) = ( 0.5000000 -0.2220578 0.4553539), wk = 0.0029674 k( 60) = ( 0.5000000 -0.2109549 0.4632048), wk = 0.0029674 k( 61) = ( 0.5000000 -0.1998520 0.4710557), wk = 0.0029674 k( 62) = ( 0.5000000 -0.1887491 0.4789066), wk = 0.0029674 k( 63) = ( 0.5000000 -0.1776462 0.4867576), wk = 0.0029674 k( 64) = ( 0.5000000 -0.1665433 0.4946085), wk = 0.0029674 k( 65) = ( 0.5000000 -0.1554405 0.5024594), wk = 0.0029674 k( 66) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0029674 k( 67) = ( 0.5000000 -0.1332347 0.5181613), wk = 0.0029674 k( 68) = ( 0.5000000 -0.1221318 0.5260122), wk = 0.0029674 k( 69) = ( 0.5000000 -0.1110289 0.5338631), wk = 0.0029674 k( 70) = ( 0.5000000 -0.0999260 0.5417141), wk = 0.0029674 k( 71) = ( 0.5000000 -0.0888231 0.5495650), wk = 0.0029674 k( 72) = ( 0.5000000 -0.0777202 0.5574159), wk = 0.0029674 k( 73) = ( 0.5000000 -0.0666173 0.5652669), wk = 0.0029674 k( 74) = ( 0.5000000 -0.0555144 0.5731178), wk = 0.0029674 k( 75) = ( 0.5000000 -0.0444116 0.5809687), wk = 0.0029674 k( 76) = ( 0.5000000 -0.0333087 0.5888197), wk = 0.0029674 k( 77) = ( 0.5000000 -0.0222058 0.5966706), wk = 0.0029674 k( 78) = ( 0.5000000 -0.0111029 0.6045215), wk = 0.0029674 k( 79) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029674 k( 80) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029674 k( 81) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0029674 k( 82) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0029674 k( 83) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0029674 k( 84) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0029674 k( 85) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0029674 k( 86) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0029674 k( 87) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0029674 k( 88) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0029674 k( 89) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0029674 k( 90) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0029674 k( 91) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0029674 k( 92) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0029674 k( 93) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0029674 k( 94) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0029674 k( 95) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0029674 k( 96) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0029674 k( 97) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0029674 k( 98) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029674 k( 99) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029674 k( 100) = ( 0.3680556 0.2124970 0.6010322), wk = 0.0029674 k( 101) = ( 0.3611111 0.2084876 0.5896920), wk = 0.0029674 k( 102) = ( 0.3541667 0.2044782 0.5783517), wk = 0.0029674 k( 103) = ( 0.3472222 0.2004688 0.5670115), wk = 0.0029674 k( 104) = ( 0.3402778 0.1964595 0.5556713), wk = 0.0029674 k( 105) = ( 0.3333333 0.1924501 0.5443311), wk = 0.0029674 k( 106) = ( 0.3263889 0.1884407 0.5329908), wk = 0.0029674 k( 107) = ( 0.3194444 0.1844313 0.5216506), wk = 0.0029674 k( 108) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0029674 k( 109) = ( 0.3055556 0.1764126 0.4989701), wk = 0.0029674 k( 110) = ( 0.2986111 0.1724032 0.4876299), wk = 0.0029674 k( 111) = ( 0.2916667 0.1683938 0.4762897), wk = 0.0029674 k( 112) = ( 0.2847222 0.1643845 0.4649494), wk = 0.0029674 k( 113) = ( 0.2777778 0.1603751 0.4536092), wk = 0.0029674 k( 114) = ( 0.2708333 0.1563657 0.4422690), wk = 0.0029674 k( 115) = ( 0.2638889 0.1523563 0.4309288), wk = 0.0029674 k( 116) = ( 0.2569444 0.1483469 0.4195885), wk = 0.0029674 k( 117) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0029674 k( 118) = ( 0.2430556 0.1403282 0.3969081), wk = 0.0029674 k( 119) = ( 0.2361111 0.1363188 0.3855678), wk = 0.0029674 k( 120) = ( 0.2291667 0.1323094 0.3742276), wk = 0.0029674 k( 121) = ( 0.2222222 0.1283001 0.3628874), wk = 0.0029674 k( 122) = ( 0.2152778 0.1242907 0.3515471), wk = 0.0029674 k( 123) = ( 0.2083333 0.1202813 0.3402069), wk = 0.0029674 k( 124) = ( 0.2013889 0.1162719 0.3288667), wk = 0.0029674 k( 125) = ( 0.1944444 0.1122625 0.3175265), wk = 0.0029674 k( 126) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0029674 k( 127) = ( 0.1805556 0.1042438 0.2948460), wk = 0.0029674 k( 128) = ( 0.1736111 0.1002344 0.2835058), wk = 0.0029674 k( 129) = ( 0.1666667 0.0962250 0.2721655), wk = 0.0029674 k( 130) = ( 0.1597222 0.0922157 0.2608253), wk = 0.0029674 k( 131) = ( 0.1527778 0.0882063 0.2494851), wk = 0.0029674 k( 132) = ( 0.1458333 0.0841969 0.2381448), wk = 0.0029674 k( 133) = ( 0.1388889 0.0801875 0.2268046), wk = 0.0029674 k( 134) = ( 0.1319444 0.0761782 0.2154644), wk = 0.0029674 k( 135) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0029674 k( 136) = ( 0.1180556 0.0681594 0.1927839), wk = 0.0029674 k( 137) = ( 0.1111111 0.0641500 0.1814437), wk = 0.0029674 k( 138) = ( 0.1041667 0.0601407 0.1701034), wk = 0.0029674 k( 139) = ( 0.0972222 0.0561313 0.1587632), wk = 0.0029674 k( 140) = ( 0.0902778 0.0521219 0.1474230), wk = 0.0029674 k( 141) = ( 0.0833333 0.0481125 0.1360828), wk = 0.0029674 k( 142) = ( 0.0763889 0.0441031 0.1247425), wk = 0.0029674 k( 143) = ( 0.0694444 0.0400938 0.1134023), wk = 0.0029674 k( 144) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0029674 k( 145) = ( 0.0555556 0.0320750 0.0907218), wk = 0.0029674 k( 146) = ( 0.0486111 0.0280656 0.0793816), wk = 0.0029674 k( 147) = ( 0.0416667 0.0240563 0.0680414), wk = 0.0029674 k( 148) = ( 0.0347222 0.0200469 0.0567011), wk = 0.0029674 k( 149) = ( 0.0277778 0.0160375 0.0453609), wk = 0.0029674 k( 150) = ( 0.0208333 0.0120281 0.0340207), wk = 0.0029674 k( 151) = ( 0.0138889 0.0080188 0.0226805), wk = 0.0029674 k( 152) = ( 0.0069444 0.0040094 0.0113402), wk = 0.0029674 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 155) = ( 0.0113636 0.0065608 0.0046392), wk = 0.0029674 k( 156) = ( 0.0227273 0.0131216 0.0092784), wk = 0.0029674 k( 157) = ( 0.0340909 0.0196824 0.0139176), wk = 0.0029674 k( 158) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0029674 k( 159) = ( 0.0568182 0.0328040 0.0231959), wk = 0.0029674 k( 160) = ( 0.0681818 0.0393648 0.0278351), wk = 0.0029674 k( 161) = ( 0.0795455 0.0459256 0.0324743), wk = 0.0029674 k( 162) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0029674 k( 163) = ( 0.1022727 0.0590472 0.0417527), wk = 0.0029674 k( 164) = ( 0.1136364 0.0656080 0.0463918), wk = 0.0029674 k( 165) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0029674 k( 166) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0029674 k( 167) = ( 0.1477273 0.0852904 0.0603094), wk = 0.0029674 k( 168) = ( 0.1590909 0.0918512 0.0649486), wk = 0.0029674 k( 169) = ( 0.1704546 0.0984120 0.0695878), wk = 0.0029674 k( 170) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0029674 k( 171) = ( 0.1931818 0.1115336 0.0788661), wk = 0.0029674 k( 172) = ( 0.2045454 0.1180944 0.0835053), wk = 0.0029674 k( 173) = ( 0.2159091 0.1246552 0.0881445), wk = 0.0029674 k( 174) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0029674 k( 175) = ( 0.2386364 0.1377768 0.0974229), wk = 0.0029674 k( 176) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0029674 k( 177) = ( 0.2613636 0.1508984 0.1067013), wk = 0.0029674 k( 178) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0029674 k( 179) = ( 0.2840909 0.1640200 0.1159796), wk = 0.0029674 k( 180) = ( 0.2954545 0.1705808 0.1206188), wk = 0.0029674 k( 181) = ( 0.3068182 0.1771416 0.1252580), wk = 0.0029674 k( 182) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0029674 k( 183) = ( 0.3295455 0.1902632 0.1345364), wk = 0.0029674 k( 184) = ( 0.3409091 0.1968240 0.1391756), wk = 0.0029674 k( 185) = ( 0.3522727 0.2033848 0.1438147), wk = 0.0029674 k( 186) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0029674 k( 187) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0029674 k( 188) = ( 0.3863636 0.2230672 0.1577323), wk = 0.0029674 k( 189) = ( 0.3977273 0.2296279 0.1623715), wk = 0.0029674 k( 190) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0029674 k( 191) = ( 0.4204545 0.2427495 0.1716499), wk = 0.0029674 k( 192) = ( 0.4318182 0.2493103 0.1762890), wk = 0.0029674 k( 193) = ( 0.4431818 0.2558711 0.1809282), wk = 0.0029674 k( 194) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0029674 k( 195) = ( 0.4659091 0.2689927 0.1902066), wk = 0.0029674 k( 196) = ( 0.4772727 0.2755535 0.1948458), wk = 0.0029674 k( 197) = ( 0.4886364 0.2821143 0.1994850), wk = 0.0029674 k( 198) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 199) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 200) = ( 0.5040323 0.2770350 0.2107088), wk = 0.0029674 k( 201) = ( 0.5080645 0.2653949 0.2172934), wk = 0.0029674 k( 202) = ( 0.5120968 0.2537548 0.2238781), wk = 0.0029674 k( 203) = ( 0.5161290 0.2421146 0.2304627), wk = 0.0029674 k( 204) = ( 0.5201613 0.2304745 0.2370474), wk = 0.0029674 k( 205) = ( 0.5241936 0.2188344 0.2436320), wk = 0.0029674 k( 206) = ( 0.5282258 0.2071943 0.2502167), wk = 0.0029674 k( 207) = ( 0.5322581 0.1955541 0.2568013), wk = 0.0029674 k( 208) = ( 0.5362903 0.1839140 0.2633860), wk = 0.0029674 k( 209) = ( 0.5403226 0.1722739 0.2699706), wk = 0.0029674 k( 210) = ( 0.5443548 0.1606337 0.2765553), wk = 0.0029674 k( 211) = ( 0.5483871 0.1489936 0.2831399), wk = 0.0029674 k( 212) = ( 0.5524193 0.1373535 0.2897246), wk = 0.0029674 k( 213) = ( 0.5564516 0.1257134 0.2963092), wk = 0.0029674 k( 214) = ( 0.5604839 0.1140732 0.3028939), wk = 0.0029674 k( 215) = ( 0.5645161 0.1024331 0.3094785), wk = 0.0029674 k( 216) = ( 0.5685484 0.0907930 0.3160632), wk = 0.0029674 k( 217) = ( 0.5725807 0.0791529 0.3226478), wk = 0.0029674 k( 218) = ( 0.5766129 0.0675127 0.3292325), wk = 0.0029674 k( 219) = ( 0.5806452 0.0558726 0.3358171), wk = 0.0029674 k( 220) = ( 0.5846774 0.0442325 0.3424018), wk = 0.0029674 k( 221) = ( 0.5887097 0.0325924 0.3489864), wk = 0.0029674 k( 222) = ( 0.5927419 0.0209522 0.3555711), wk = 0.0029674 k( 223) = ( 0.5967742 0.0093121 0.3621557), wk = 0.0029674 k( 224) = ( 0.6008064 -0.0023280 0.3687404), wk = 0.0029674 k( 225) = ( 0.6048387 -0.0139682 0.3753250), wk = 0.0029674 k( 226) = ( 0.6088710 -0.0256083 0.3819097), wk = 0.0029674 k( 227) = ( 0.6129032 -0.0372484 0.3884943), wk = 0.0029674 k( 228) = ( 0.6169355 -0.0488885 0.3950790), wk = 0.0029674 k( 229) = ( 0.6209677 -0.0605287 0.4016636), wk = 0.0029674 k( 230) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029674 k( 231) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029674 k( 232) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0029674 k( 233) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0029674 k( 234) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0029674 k( 235) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0029674 k( 236) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0029674 k( 237) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0029674 k( 238) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0029674 k( 239) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0029674 k( 240) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0029674 k( 241) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0029674 k( 242) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0029674 k( 243) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0029674 k( 244) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0029674 k( 245) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0029674 k( 246) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0029674 k( 247) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0029674 k( 248) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0029674 k( 249) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029674 k( 250) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029674 k( 251) = ( 0.5000000 0.0080187 0.6010322), wk = 0.0029674 k( 252) = ( 0.5000000 0.0160375 0.5896920), wk = 0.0029674 k( 253) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0029674 k( 254) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0029674 k( 255) = ( 0.5000000 0.0400938 0.5556713), wk = 0.0029674 k( 256) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0029674 k( 257) = ( 0.5000000 0.0561313 0.5329908), wk = 0.0029674 k( 258) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0029674 k( 259) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0029674 k( 260) = ( 0.5000000 0.0801875 0.4989701), wk = 0.0029674 k( 261) = ( 0.5000000 0.0882063 0.4876299), wk = 0.0029674 k( 262) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0029674 k( 263) = ( 0.5000000 0.1042438 0.4649494), wk = 0.0029674 k( 264) = ( 0.5000000 0.1122625 0.4536092), wk = 0.0029674 k( 265) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0029674 k( 266) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0029674 k( 267) = ( 0.5000000 0.1363188 0.4195885), wk = 0.0029674 k( 268) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0029674 k( 269) = ( 0.5000000 0.1523563 0.3969081), wk = 0.0029674 k( 270) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0029674 k( 271) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0029674 k( 272) = ( 0.5000000 0.1764126 0.3628874), wk = 0.0029674 k( 273) = ( 0.5000000 0.1844313 0.3515471), wk = 0.0029674 k( 274) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0029674 k( 275) = ( 0.5000000 0.2004688 0.3288667), wk = 0.0029674 k( 276) = ( 0.5000000 0.2084876 0.3175264), wk = 0.0029674 k( 277) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0029674 k( 278) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0029674 k( 279) = ( 0.5000000 0.2325439 0.2835058), wk = 0.0029674 k( 280) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0029674 k( 281) = ( 0.5000000 0.2485814 0.2608253), wk = 0.0029674 k( 282) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0029674 k( 283) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0029674 k( 284) = ( 0.5000000 0.2726376 0.2268046), wk = 0.0029674 k( 285) = ( 0.5000000 0.2806564 0.2154644), wk = 0.0029674 k( 286) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 287) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029674 k( 288) = ( 0.4959677 0.2863471 0.2172935), wk = 0.0029674 k( 289) = ( 0.4919355 0.2840191 0.2304627), wk = 0.0029674 k( 290) = ( 0.4879032 0.2816911 0.2436320), wk = 0.0029674 k( 291) = ( 0.4838710 0.2793630 0.2568013), wk = 0.0029674 k( 292) = ( 0.4798387 0.2770350 0.2699706), wk = 0.0029674 k( 293) = ( 0.4758064 0.2747070 0.2831399), wk = 0.0029674 k( 294) = ( 0.4717742 0.2723790 0.2963092), wk = 0.0029674 k( 295) = ( 0.4677419 0.2700509 0.3094785), wk = 0.0029674 k( 296) = ( 0.4637097 0.2677229 0.3226478), wk = 0.0029674 k( 297) = ( 0.4596774 0.2653949 0.3358171), wk = 0.0029674 k( 298) = ( 0.4556452 0.2630669 0.3489864), wk = 0.0029674 k( 299) = ( 0.4516129 0.2607388 0.3621557), wk = 0.0029674 k( 300) = ( 0.4475807 0.2584108 0.3753250), wk = 0.0029674 k( 301) = ( 0.4435484 0.2560828 0.3884943), wk = 0.0029674 k( 302) = ( 0.4395161 0.2537548 0.4016636), wk = 0.0029674 k( 303) = ( 0.4354839 0.2514267 0.4148329), wk = 0.0029674 k( 304) = ( 0.4314516 0.2490987 0.4280022), wk = 0.0029674 k( 305) = ( 0.4274193 0.2467707 0.4411715), wk = 0.0029674 k( 306) = ( 0.4233871 0.2444427 0.4543408), wk = 0.0029674 k( 307) = ( 0.4193548 0.2421146 0.4675101), wk = 0.0029674 k( 308) = ( 0.4153226 0.2397866 0.4806794), wk = 0.0029674 k( 309) = ( 0.4112903 0.2374586 0.4938487), wk = 0.0029674 k( 310) = ( 0.4072581 0.2351306 0.5070180), wk = 0.0029674 k( 311) = ( 0.4032258 0.2328025 0.5201873), wk = 0.0029674 k( 312) = ( 0.3991936 0.2304745 0.5333566), wk = 0.0029674 k( 313) = ( 0.3951613 0.2281465 0.5465259), wk = 0.0029674 k( 314) = ( 0.3911290 0.2258185 0.5596952), wk = 0.0029674 k( 315) = ( 0.3870968 0.2234904 0.5728645), wk = 0.0029674 k( 316) = ( 0.3830645 0.2211624 0.5860338), wk = 0.0029674 k( 317) = ( 0.3790323 0.2188344 0.5992031), wk = 0.0029674 k( 318) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029674 k( 319) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029674 k( 320) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0029674 k( 321) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0029674 k( 322) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0029674 k( 323) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0029674 k( 324) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0029674 k( 325) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0029674 k( 326) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0029674 k( 327) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0029674 k( 328) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0029674 k( 329) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0029674 k( 330) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0029674 k( 331) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0029674 k( 332) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0029674 k( 333) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0029674 k( 334) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0029674 k( 335) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0029674 k( 336) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0029674 k( 337) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029674 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0098039 -0.0000000 0.0098039), wk = 0.0029674 k( 3) = ( 0.0196078 -0.0000000 0.0196078), wk = 0.0029674 k( 4) = ( 0.0294118 -0.0000000 0.0294118), wk = 0.0029674 k( 5) = ( 0.0392157 -0.0000000 0.0392157), wk = 0.0029674 k( 6) = ( 0.0490196 -0.0000000 0.0490196), wk = 0.0029674 k( 7) = ( 0.0588235 -0.0000000 0.0588235), wk = 0.0029674 k( 8) = ( 0.0686275 0.0000000 0.0686275), wk = 0.0029674 k( 9) = ( 0.0784314 -0.0000000 0.0784314), wk = 0.0029674 k( 10) = ( 0.0882353 0.0000000 0.0882353), wk = 0.0029674 k( 11) = ( 0.0980392 -0.0000000 0.0980392), wk = 0.0029674 k( 12) = ( 0.1078431 -0.0000000 0.1078431), wk = 0.0029674 k( 13) = ( 0.1176471 -0.0000000 0.1176471), wk = 0.0029674 k( 14) = ( 0.1274510 0.0000000 0.1274510), wk = 0.0029674 k( 15) = ( 0.1372549 0.0000000 0.1372549), wk = 0.0029674 k( 16) = ( 0.1470588 0.0000000 0.1470588), wk = 0.0029674 k( 17) = ( 0.1568627 -0.0000000 0.1568627), wk = 0.0029674 k( 18) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0029674 k( 19) = ( 0.1764706 0.0000000 0.1764706), wk = 0.0029674 k( 20) = ( 0.1862745 -0.0000000 0.1862745), wk = 0.0029674 k( 21) = ( 0.1960784 -0.0000000 0.1960784), wk = 0.0029674 k( 22) = ( 0.2058823 -0.0000000 0.2058823), wk = 0.0029674 k( 23) = ( 0.2156863 -0.0000000 0.2156863), wk = 0.0029674 k( 24) = ( 0.2254902 -0.0000000 0.2254902), wk = 0.0029674 k( 25) = ( 0.2352941 -0.0000000 0.2352941), wk = 0.0029674 k( 26) = ( 0.2450980 -0.0000000 0.2450980), wk = 0.0029674 k( 27) = ( 0.2549020 0.0000000 0.2549020), wk = 0.0029674 k( 28) = ( 0.2647059 0.0000000 0.2647059), wk = 0.0029674 k( 29) = ( 0.2745098 0.0000000 0.2745098), wk = 0.0029674 k( 30) = ( 0.2843137 0.0000000 0.2843137), wk = 0.0029674 k( 31) = ( 0.2941177 0.0000000 0.2941177), wk = 0.0029674 k( 32) = ( 0.3039216 0.0000000 0.3039216), wk = 0.0029674 k( 33) = ( 0.3137255 0.0000000 0.3137255), wk = 0.0029674 k( 34) = ( 0.3235294 -0.0000000 0.3235294), wk = 0.0029674 k( 35) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0029674 k( 36) = ( 0.3431373 -0.0000000 0.3431373), wk = 0.0029674 k( 37) = ( 0.3529412 0.0000000 0.3529412), wk = 0.0029674 k( 38) = ( 0.3627451 -0.0000000 0.3627451), wk = 0.0029674 k( 39) = ( 0.3725490 -0.0000000 0.3725490), wk = 0.0029674 k( 40) = ( 0.3823529 -0.0000000 0.3823529), wk = 0.0029674 k( 41) = ( 0.3921569 -0.0000000 0.3921569), wk = 0.0029674 k( 42) = ( 0.4019608 -0.0000000 0.4019608), wk = 0.0029674 k( 43) = ( 0.4117647 -0.0000000 0.4117647), wk = 0.0029674 k( 44) = ( 0.4215686 -0.0000000 0.4215686), wk = 0.0029674 k( 45) = ( 0.4313726 -0.0000000 0.4313725), wk = 0.0029674 k( 46) = ( 0.4411765 -0.0000000 0.4411765), wk = 0.0029674 k( 47) = ( 0.4509804 -0.0000000 0.4509804), wk = 0.0029674 k( 48) = ( 0.4607843 -0.0000000 0.4607843), wk = 0.0029674 k( 49) = ( 0.4705882 -0.0000000 0.4705882), wk = 0.0029674 k( 50) = ( 0.4803922 -0.0000000 0.4803922), wk = 0.0029674 k( 51) = ( 0.4901961 -0.0000000 0.4901961), wk = 0.0029674 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 k( 53) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 k( 54) = ( 0.5000000 0.0096154 0.5096154), wk = 0.0029674 k( 55) = ( 0.5000000 0.0192308 0.5192308), wk = 0.0029674 k( 56) = ( 0.5000000 0.0288461 0.5288462), wk = 0.0029674 k( 57) = ( 0.5000000 0.0384615 0.5384615), wk = 0.0029674 k( 58) = ( 0.5000000 0.0480769 0.5480769), wk = 0.0029674 k( 59) = ( 0.5000000 0.0576923 0.5576923), wk = 0.0029674 k( 60) = ( 0.5000000 0.0673077 0.5673077), wk = 0.0029674 k( 61) = ( 0.5000000 0.0769231 0.5769231), wk = 0.0029674 k( 62) = ( 0.5000000 0.0865385 0.5865385), wk = 0.0029674 k( 63) = ( 0.5000000 0.0961538 0.5961538), wk = 0.0029674 k( 64) = ( 0.5000000 0.1057692 0.6057692), wk = 0.0029674 k( 65) = ( 0.5000000 0.1153846 0.6153846), wk = 0.0029674 k( 66) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0029674 k( 67) = ( 0.5000000 0.1346154 0.6346154), wk = 0.0029674 k( 68) = ( 0.5000000 0.1442308 0.6442308), wk = 0.0029674 k( 69) = ( 0.5000000 0.1538461 0.6538461), wk = 0.0029674 k( 70) = ( 0.5000000 0.1634615 0.6634615), wk = 0.0029674 k( 71) = ( 0.5000000 0.1730769 0.6730769), wk = 0.0029674 k( 72) = ( 0.5000000 0.1826923 0.6826923), wk = 0.0029674 k( 73) = ( 0.5000000 0.1923077 0.6923077), wk = 0.0029674 k( 74) = ( 0.5000000 0.2019231 0.7019231), wk = 0.0029674 k( 75) = ( 0.5000000 0.2115385 0.7115385), wk = 0.0029674 k( 76) = ( 0.5000000 0.2211539 0.7211538), wk = 0.0029674 k( 77) = ( 0.5000000 0.2307692 0.7307692), wk = 0.0029674 k( 78) = ( 0.5000000 0.2403846 0.7403846), wk = 0.0029674 k( 79) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 80) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 81) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0029674 k( 82) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0029674 k( 83) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0029674 k( 84) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0029674 k( 85) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0029674 k( 86) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0029674 k( 87) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0029674 k( 88) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0029674 k( 89) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0029674 k( 90) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0029674 k( 91) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0029674 k( 92) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0029674 k( 93) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0029674 k( 94) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0029674 k( 95) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0029674 k( 96) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0029674 k( 97) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0029674 k( 98) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029674 k( 99) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029674 k( 100) = ( 0.3680556 0.3680556 0.7361111), wk = 0.0029674 k( 101) = ( 0.3611111 0.3611111 0.7222222), wk = 0.0029674 k( 102) = ( 0.3541667 0.3541667 0.7083333), wk = 0.0029674 k( 103) = ( 0.3472222 0.3472222 0.6944444), wk = 0.0029674 k( 104) = ( 0.3402778 0.3402778 0.6805556), wk = 0.0029674 k( 105) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0029674 k( 106) = ( 0.3263889 0.3263889 0.6527778), wk = 0.0029674 k( 107) = ( 0.3194444 0.3194444 0.6388889), wk = 0.0029674 k( 108) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0029674 k( 109) = ( 0.3055556 0.3055556 0.6111111), wk = 0.0029674 k( 110) = ( 0.2986111 0.2986111 0.5972222), wk = 0.0029674 k( 111) = ( 0.2916667 0.2916667 0.5833333), wk = 0.0029674 k( 112) = ( 0.2847222 0.2847222 0.5694444), wk = 0.0029674 k( 113) = ( 0.2777778 0.2777778 0.5555556), wk = 0.0029674 k( 114) = ( 0.2708333 0.2708333 0.5416667), wk = 0.0029674 k( 115) = ( 0.2638889 0.2638889 0.5277778), wk = 0.0029674 k( 116) = ( 0.2569444 0.2569444 0.5138889), wk = 0.0029674 k( 117) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0029674 k( 118) = ( 0.2430556 0.2430556 0.4861111), wk = 0.0029674 k( 119) = ( 0.2361111 0.2361111 0.4722222), wk = 0.0029674 k( 120) = ( 0.2291667 0.2291667 0.4583333), wk = 0.0029674 k( 121) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0029674 k( 122) = ( 0.2152778 0.2152778 0.4305556), wk = 0.0029674 k( 123) = ( 0.2083333 0.2083333 0.4166667), wk = 0.0029674 k( 124) = ( 0.2013889 0.2013889 0.4027778), wk = 0.0029674 k( 125) = ( 0.1944444 0.1944444 0.3888889), wk = 0.0029674 k( 126) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0029674 k( 127) = ( 0.1805556 0.1805556 0.3611111), wk = 0.0029674 k( 128) = ( 0.1736111 0.1736111 0.3472222), wk = 0.0029674 k( 129) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0029674 k( 130) = ( 0.1597222 0.1597222 0.3194444), wk = 0.0029674 k( 131) = ( 0.1527778 0.1527778 0.3055556), wk = 0.0029674 k( 132) = ( 0.1458333 0.1458333 0.2916667), wk = 0.0029674 k( 133) = ( 0.1388889 0.1388889 0.2777778), wk = 0.0029674 k( 134) = ( 0.1319444 0.1319444 0.2638889), wk = 0.0029674 k( 135) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0029674 k( 136) = ( 0.1180556 0.1180556 0.2361111), wk = 0.0029674 k( 137) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0029674 k( 138) = ( 0.1041667 0.1041667 0.2083333), wk = 0.0029674 k( 139) = ( 0.0972222 0.0972222 0.1944444), wk = 0.0029674 k( 140) = ( 0.0902778 0.0902778 0.1805556), wk = 0.0029674 k( 141) = ( 0.0833333 0.0833333 0.1666667), wk = 0.0029674 k( 142) = ( 0.0763889 0.0763889 0.1527778), wk = 0.0029674 k( 143) = ( 0.0694444 0.0694444 0.1388889), wk = 0.0029674 k( 144) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0029674 k( 145) = ( 0.0555556 0.0555556 0.1111111), wk = 0.0029674 k( 146) = ( 0.0486111 0.0486111 0.0972222), wk = 0.0029674 k( 147) = ( 0.0416667 0.0416667 0.0833333), wk = 0.0029674 k( 148) = ( 0.0347222 0.0347222 0.0694444), wk = 0.0029674 k( 149) = ( 0.0277778 0.0277778 0.0555556), wk = 0.0029674 k( 150) = ( 0.0208333 0.0208333 0.0416667), wk = 0.0029674 k( 151) = ( 0.0138889 0.0138889 0.0277778), wk = 0.0029674 k( 152) = ( 0.0069444 0.0069444 0.0138889), wk = 0.0029674 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 155) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0029674 k( 156) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0029674 k( 157) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0029674 k( 158) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0029674 k( 159) = ( 0.0568182 0.0568182 0.0568182), wk = 0.0029674 k( 160) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0029674 k( 161) = ( 0.0795455 0.0795455 0.0795455), wk = 0.0029674 k( 162) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029674 k( 163) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0029674 k( 164) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0029674 k( 165) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029674 k( 166) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029674 k( 167) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0029674 k( 168) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0029674 k( 169) = ( 0.1704546 0.1704546 0.1704546), wk = 0.0029674 k( 170) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0029674 k( 171) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0029674 k( 172) = ( 0.2045454 0.2045455 0.2045454), wk = 0.0029674 k( 173) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0029674 k( 174) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0029674 k( 175) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0029674 k( 176) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029674 k( 177) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0029674 k( 178) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0029674 k( 179) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0029674 k( 180) = ( 0.2954545 0.2954546 0.2954545), wk = 0.0029674 k( 181) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0029674 k( 182) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0029674 k( 183) = ( 0.3295455 0.3295455 0.3295455), wk = 0.0029674 k( 184) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0029674 k( 185) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0029674 k( 186) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0029674 k( 187) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0029674 k( 188) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0029674 k( 189) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0029674 k( 190) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0029674 k( 191) = ( 0.4204545 0.4204545 0.4204545), wk = 0.0029674 k( 192) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0029674 k( 193) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0029674 k( 194) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0029674 k( 195) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0029674 k( 196) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0029674 k( 197) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0029674 k( 198) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 199) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 200) = ( 0.5040323 0.4919355 0.5040323), wk = 0.0029674 k( 201) = ( 0.5080645 0.4838710 0.5080645), wk = 0.0029674 k( 202) = ( 0.5120968 0.4758065 0.5120968), wk = 0.0029674 k( 203) = ( 0.5161290 0.4677419 0.5161290), wk = 0.0029674 k( 204) = ( 0.5201613 0.4596774 0.5201613), wk = 0.0029674 k( 205) = ( 0.5241936 0.4516129 0.5241936), wk = 0.0029674 k( 206) = ( 0.5282258 0.4435484 0.5282258), wk = 0.0029674 k( 207) = ( 0.5322581 0.4354839 0.5322581), wk = 0.0029674 k( 208) = ( 0.5362903 0.4274193 0.5362903), wk = 0.0029674 k( 209) = ( 0.5403226 0.4193548 0.5403226), wk = 0.0029674 k( 210) = ( 0.5443548 0.4112903 0.5443548), wk = 0.0029674 k( 211) = ( 0.5483871 0.4032258 0.5483871), wk = 0.0029674 k( 212) = ( 0.5524193 0.3951613 0.5524193), wk = 0.0029674 k( 213) = ( 0.5564516 0.3870968 0.5564516), wk = 0.0029674 k( 214) = ( 0.5604839 0.3790323 0.5604839), wk = 0.0029674 k( 215) = ( 0.5645161 0.3709677 0.5645161), wk = 0.0029674 k( 216) = ( 0.5685484 0.3629032 0.5685484), wk = 0.0029674 k( 217) = ( 0.5725807 0.3548387 0.5725807), wk = 0.0029674 k( 218) = ( 0.5766129 0.3467742 0.5766129), wk = 0.0029674 k( 219) = ( 0.5806452 0.3387097 0.5806452), wk = 0.0029674 k( 220) = ( 0.5846774 0.3306452 0.5846774), wk = 0.0029674 k( 221) = ( 0.5887097 0.3225807 0.5887097), wk = 0.0029674 k( 222) = ( 0.5927419 0.3145161 0.5927419), wk = 0.0029674 k( 223) = ( 0.5967742 0.3064516 0.5967742), wk = 0.0029674 k( 224) = ( 0.6008064 0.2983871 0.6008064), wk = 0.0029674 k( 225) = ( 0.6048387 0.2903226 0.6048387), wk = 0.0029674 k( 226) = ( 0.6088710 0.2822581 0.6088710), wk = 0.0029674 k( 227) = ( 0.6129032 0.2741936 0.6129032), wk = 0.0029674 k( 228) = ( 0.6169355 0.2661290 0.6169355), wk = 0.0029674 k( 229) = ( 0.6209677 0.2580645 0.6209677), wk = 0.0029674 k( 230) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029674 k( 231) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029674 k( 232) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0029674 k( 233) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0029674 k( 234) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0029674 k( 235) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0029674 k( 236) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0029674 k( 237) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0029674 k( 238) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0029674 k( 239) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0029674 k( 240) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0029674 k( 241) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0029674 k( 242) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0029674 k( 243) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0029674 k( 244) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0029674 k( 245) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0029674 k( 246) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0029674 k( 247) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0029674 k( 248) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0029674 k( 249) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 250) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029674 k( 251) = ( 0.5000000 0.2569444 0.7430556), wk = 0.0029674 k( 252) = ( 0.5000000 0.2638889 0.7361111), wk = 0.0029674 k( 253) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0029674 k( 254) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0029674 k( 255) = ( 0.5000000 0.2847222 0.7152778), wk = 0.0029674 k( 256) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0029674 k( 257) = ( 0.5000000 0.2986111 0.7013889), wk = 0.0029674 k( 258) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0029674 k( 259) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0029674 k( 260) = ( 0.5000000 0.3194444 0.6805556), wk = 0.0029674 k( 261) = ( 0.5000000 0.3263889 0.6736111), wk = 0.0029674 k( 262) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0029674 k( 263) = ( 0.5000000 0.3402778 0.6597222), wk = 0.0029674 k( 264) = ( 0.5000000 0.3472222 0.6527778), wk = 0.0029674 k( 265) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0029674 k( 266) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0029674 k( 267) = ( 0.5000000 0.3680556 0.6319444), wk = 0.0029674 k( 268) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0029674 k( 269) = ( 0.5000000 0.3819444 0.6180556), wk = 0.0029674 k( 270) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0029674 k( 271) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0029674 k( 272) = ( 0.5000000 0.4027778 0.5972222), wk = 0.0029674 k( 273) = ( 0.5000000 0.4097222 0.5902778), wk = 0.0029674 k( 274) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0029674 k( 275) = ( 0.5000000 0.4236111 0.5763889), wk = 0.0029674 k( 276) = ( 0.5000000 0.4305556 0.5694444), wk = 0.0029674 k( 277) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0029674 k( 278) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0029674 k( 279) = ( 0.5000000 0.4513889 0.5486111), wk = 0.0029674 k( 280) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0029674 k( 281) = ( 0.5000000 0.4652778 0.5347222), wk = 0.0029674 k( 282) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0029674 k( 283) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0029674 k( 284) = ( 0.5000000 0.4861111 0.5138889), wk = 0.0029674 k( 285) = ( 0.5000000 0.4930556 0.5069444), wk = 0.0029674 k( 286) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 287) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 288) = ( 0.4959677 0.4959677 0.5080645), wk = 0.0029674 k( 289) = ( 0.4919355 0.4919355 0.5161290), wk = 0.0029674 k( 290) = ( 0.4879032 0.4879032 0.5241936), wk = 0.0029674 k( 291) = ( 0.4838710 0.4838710 0.5322581), wk = 0.0029674 k( 292) = ( 0.4798387 0.4798387 0.5403226), wk = 0.0029674 k( 293) = ( 0.4758064 0.4758064 0.5483871), wk = 0.0029674 k( 294) = ( 0.4717742 0.4717742 0.5564516), wk = 0.0029674 k( 295) = ( 0.4677419 0.4677419 0.5645161), wk = 0.0029674 k( 296) = ( 0.4637097 0.4637097 0.5725807), wk = 0.0029674 k( 297) = ( 0.4596774 0.4596774 0.5806452), wk = 0.0029674 k( 298) = ( 0.4556452 0.4556452 0.5887097), wk = 0.0029674 k( 299) = ( 0.4516129 0.4516129 0.5967742), wk = 0.0029674 k( 300) = ( 0.4475807 0.4475807 0.6048387), wk = 0.0029674 k( 301) = ( 0.4435484 0.4435484 0.6129032), wk = 0.0029674 k( 302) = ( 0.4395161 0.4395161 0.6209677), wk = 0.0029674 k( 303) = ( 0.4354839 0.4354839 0.6290323), wk = 0.0029674 k( 304) = ( 0.4314516 0.4314516 0.6370968), wk = 0.0029674 k( 305) = ( 0.4274193 0.4274193 0.6451613), wk = 0.0029674 k( 306) = ( 0.4233871 0.4233871 0.6532258), wk = 0.0029674 k( 307) = ( 0.4193548 0.4193548 0.6612903), wk = 0.0029674 k( 308) = ( 0.4153226 0.4153226 0.6693548), wk = 0.0029674 k( 309) = ( 0.4112903 0.4112903 0.6774193), wk = 0.0029674 k( 310) = ( 0.4072581 0.4072581 0.6854839), wk = 0.0029674 k( 311) = ( 0.4032258 0.4032258 0.6935484), wk = 0.0029674 k( 312) = ( 0.3991936 0.3991936 0.7016129), wk = 0.0029674 k( 313) = ( 0.3951613 0.3951613 0.7096774), wk = 0.0029674 k( 314) = ( 0.3911290 0.3911290 0.7177419), wk = 0.0029674 k( 315) = ( 0.3870968 0.3870968 0.7258064), wk = 0.0029674 k( 316) = ( 0.3830645 0.3830645 0.7338710), wk = 0.0029674 k( 317) = ( 0.3790323 0.3790323 0.7419355), wk = 0.0029674 k( 318) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029674 k( 319) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029674 k( 320) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0029674 k( 321) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0029674 k( 322) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0029674 k( 323) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0029674 k( 324) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0029674 k( 325) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0029674 k( 326) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0029674 k( 327) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0029674 k( 328) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0029674 k( 329) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0029674 k( 330) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0029674 k( 331) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0029674 k( 332) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0029674 k( 333) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0029674 k( 334) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0029674 k( 335) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0029674 k( 336) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0029674 k( 337) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 Dense grid: 29603 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 13851 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 110, 24) NL pseudopotentials 0.04 Mb ( 55, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 822) G-vector shells 0.00 Mb ( 272) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 110, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./SrSe.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.6 secs Computing kpt #: 2 total cpu time spent up to now is 1.7 secs Computing kpt #: 3 total cpu time spent up to now is 1.8 secs Computing kpt #: 4 total cpu time spent up to now is 1.9 secs Computing kpt #: 5 total cpu time spent up to now is 2.0 secs Computing kpt #: 6 total cpu time spent up to now is 2.1 secs Computing kpt #: 7 total cpu time spent up to now is 2.2 secs Computing kpt #: 8 total cpu time spent up to now is 2.4 secs Computing kpt #: 9 total cpu time spent up to now is 2.5 secs Computing kpt #: 10 total cpu time spent up to now is 2.6 secs Computing kpt #: 11 total cpu time spent up to now is 2.7 secs Computing kpt #: 12 total cpu time spent up to now is 2.8 secs Computing kpt #: 13 total cpu time spent up to now is 2.9 secs Computing kpt #: 14 total cpu time spent up to now is 3.0 secs Computing kpt #: 15 total cpu time spent up to now is 3.1 secs Computing kpt #: 16 total cpu time spent up to now is 3.2 secs Computing kpt #: 17 total cpu time spent up to now is 3.3 secs Computing kpt #: 18 total cpu time spent up to now is 3.4 secs Computing kpt #: 19 total cpu time spent up to now is 3.5 secs Computing kpt #: 20 total cpu time spent up to now is 3.7 secs Computing kpt #: 21 total cpu time spent up to now is 3.8 secs Computing kpt #: 22 total cpu time spent up to now is 3.9 secs Computing kpt #: 23 total cpu time spent up to now is 4.0 secs Computing kpt #: 24 total cpu time spent up to now is 4.1 secs Computing kpt #: 25 total cpu time spent up to now is 4.2 secs Computing kpt #: 26 total cpu time spent up to now is 4.3 secs Computing kpt #: 27 total cpu time spent up to now is 4.4 secs Computing kpt #: 28 total cpu time spent up to now is 4.6 secs Computing kpt #: 29 total cpu time spent up to now is 4.7 secs Computing kpt #: 30 total cpu time spent up to now is 4.8 secs Computing kpt #: 31 total cpu time spent up to now is 4.9 secs Computing kpt #: 32 total cpu time spent up to now is 5.0 secs Computing kpt #: 33 total cpu time spent up to now is 5.1 secs Computing kpt #: 34 total cpu time spent up to now is 5.2 secs Computing kpt #: 35 total cpu time spent up to now is 5.4 secs Computing kpt #: 36 total cpu time spent up to now is 5.5 secs Computing kpt #: 37 total cpu time spent up to now is 5.6 secs Computing kpt #: 38 total cpu time spent up to now is 5.7 secs Computing kpt #: 39 total cpu time spent up to now is 5.8 secs Computing kpt #: 40 total cpu time spent up to now is 6.0 secs Computing kpt #: 41 total cpu time spent up to now is 6.1 secs Computing kpt #: 42 total cpu time spent up to now is 6.2 secs Computing kpt #: 43 total cpu time spent up to now is 6.3 secs Computing kpt #: 44 total cpu time spent up to now is 6.5 secs Computing kpt #: 45 total cpu time spent up to now is 6.6 secs Computing kpt #: 46 total cpu time spent up to now is 6.7 secs Computing kpt #: 47 total cpu time spent up to now is 6.8 secs Computing kpt #: 48 total cpu time spent up to now is 6.9 secs Computing kpt #: 49 total cpu time spent up to now is 7.0 secs Computing kpt #: 50 total cpu time spent up to now is 7.1 secs Computing kpt #: 51 total cpu time spent up to now is 7.2 secs Computing kpt #: 52 total cpu time spent up to now is 7.3 secs Computing kpt #: 53 total cpu time spent up to now is 7.5 secs Computing kpt #: 54 total cpu time spent up to now is 7.6 secs Computing kpt #: 55 total cpu time spent up to now is 7.7 secs Computing kpt #: 56 total cpu time spent up to now is 7.8 secs Computing kpt #: 57 total cpu time spent up to now is 7.9 secs Computing kpt #: 58 total cpu time spent up to now is 8.0 secs Computing kpt #: 59 total cpu time spent up to now is 8.1 secs Computing kpt #: 60 total cpu time spent up to now is 8.2 secs Computing kpt #: 61 total cpu time spent up to now is 8.3 secs Computing kpt #: 62 total cpu time spent up to now is 8.4 secs Computing kpt #: 63 total cpu time spent up to now is 8.6 secs Computing kpt #: 64 total cpu time spent up to now is 8.7 secs Computing kpt #: 65 total cpu time spent up to now is 8.8 secs Computing kpt #: 66 total cpu time spent up to now is 8.9 secs Computing kpt #: 67 total cpu time spent up to now is 9.0 secs Computing kpt #: 68 total cpu time spent up to now is 9.2 secs Computing kpt #: 69 total cpu time spent up to now is 9.3 secs Computing kpt #: 70 total cpu time spent up to now is 9.4 secs Computing kpt #: 71 total cpu time spent up to now is 9.5 secs Computing kpt #: 72 total cpu time spent up to now is 9.6 secs Computing kpt #: 73 total cpu time spent up to now is 9.7 secs Computing kpt #: 74 total cpu time spent up to now is 9.8 secs Computing kpt #: 75 total cpu time spent up to now is 9.9 secs Computing kpt #: 76 total cpu time spent up to now is 10.0 secs Computing kpt #: 77 total cpu time spent up to now is 10.1 secs Computing kpt #: 78 total cpu time spent up to now is 10.2 secs Computing kpt #: 79 total cpu time spent up to now is 10.2 secs Computing kpt #: 80 total cpu time spent up to now is 10.3 secs Computing kpt #: 81 total cpu time spent up to now is 10.4 secs Computing kpt #: 82 total cpu time spent up to now is 10.5 secs Computing kpt #: 83 total cpu time spent up to now is 10.6 secs Computing kpt #: 84 total cpu time spent up to now is 10.7 secs Computing kpt #: 85 total cpu time spent up to now is 10.8 secs Computing kpt #: 86 total cpu time spent up to now is 10.9 secs Computing kpt #: 87 total cpu time spent up to now is 11.0 secs Computing kpt #: 88 total cpu time spent up to now is 11.1 secs Computing kpt #: 89 total cpu time spent up to now is 11.2 secs Computing kpt #: 90 total cpu time spent up to now is 11.3 secs Computing kpt #: 91 total cpu time spent up to now is 11.4 secs Computing kpt #: 92 total cpu time spent up to now is 11.5 secs Computing kpt #: 93 total cpu time spent up to now is 11.6 secs Computing kpt #: 94 total cpu time spent up to now is 11.7 secs Computing kpt #: 95 total cpu time spent up to now is 11.9 secs Computing kpt #: 96 total cpu time spent up to now is 12.0 secs Computing kpt #: 97 total cpu time spent up to now is 12.1 secs Computing kpt #: 98 total cpu time spent up to now is 12.2 secs Computing kpt #: 99 total cpu time spent up to now is 12.3 secs Computing kpt #: 100 total cpu time spent up to now is 12.4 secs Computing kpt #: 101 total cpu time spent up to now is 12.6 secs Computing kpt #: 102 total cpu time spent up to now is 12.7 secs Computing kpt #: 103 total cpu time spent up to now is 12.8 secs Computing kpt #: 104 total cpu time spent up to now is 12.9 secs Computing kpt #: 105 total cpu time spent up to now is 13.0 secs Computing kpt #: 106 total cpu time spent up to now is 13.1 secs Computing kpt #: 107 total cpu time spent up to now is 13.2 secs Computing kpt #: 108 total cpu time spent up to now is 13.3 secs Computing kpt #: 109 total cpu time spent up to now is 13.4 secs Computing kpt #: 110 total cpu time spent up to now is 13.5 secs Computing kpt #: 111 total cpu time spent up to now is 13.6 secs Computing kpt #: 112 total cpu time spent up to now is 13.7 secs Computing kpt #: 113 total cpu time spent up to now is 13.8 secs Computing kpt #: 114 total cpu time spent up to now is 13.9 secs Computing kpt #: 115 total cpu time spent up to now is 14.0 secs Computing kpt #: 116 total cpu time spent up to now is 14.1 secs Computing kpt #: 117 total cpu time spent up to now is 14.2 secs Computing kpt #: 118 total cpu time spent up to now is 14.3 secs Computing kpt #: 119 total cpu time spent up to now is 14.5 secs Computing kpt #: 120 total cpu time spent up to now is 14.6 secs Computing kpt #: 121 total cpu time spent up to now is 14.7 secs Computing kpt #: 122 total cpu time spent up to now is 14.8 secs Computing kpt #: 123 total cpu time spent up to now is 14.9 secs Computing kpt #: 124 total cpu time spent up to now is 15.0 secs Computing kpt #: 125 total cpu time spent up to now is 15.1 secs Computing kpt #: 126 total cpu time spent up to now is 15.2 secs Computing kpt #: 127 total cpu time spent up to now is 15.3 secs Computing kpt #: 128 total cpu time spent up to now is 15.4 secs Computing kpt #: 129 total cpu time spent up to now is 15.5 secs Computing kpt #: 130 total cpu time spent up to now is 15.6 secs Computing kpt #: 131 total cpu time spent up to now is 15.7 secs Computing kpt #: 132 total cpu time spent up to now is 15.9 secs Computing kpt #: 133 total cpu time spent up to now is 16.0 secs Computing kpt #: 134 total cpu time spent up to now is 16.1 secs Computing kpt #: 135 total cpu time spent up to now is 16.2 secs Computing kpt #: 136 total cpu time spent up to now is 16.3 secs Computing kpt #: 137 total cpu time spent up to now is 16.4 secs Computing kpt #: 138 total cpu time spent up to now is 16.5 secs Computing kpt #: 139 total cpu time spent up to now is 16.6 secs Computing kpt #: 140 total cpu time spent up to now is 16.7 secs Computing kpt #: 141 total cpu time spent up to now is 16.8 secs Computing kpt #: 142 total cpu time spent up to now is 16.9 secs Computing kpt #: 143 total cpu time spent up to now is 17.1 secs Computing kpt #: 144 total cpu time spent up to now is 17.2 secs Computing kpt #: 145 total cpu time spent up to now is 17.3 secs Computing kpt #: 146 total cpu time spent up to now is 17.4 secs Computing kpt #: 147 total cpu time spent up to now is 17.5 secs Computing kpt #: 148 total cpu time spent up to now is 17.6 secs Computing kpt #: 149 total cpu time spent up to now is 17.7 secs Computing kpt #: 150 total cpu time spent up to now is 17.8 secs Computing kpt #: 151 total cpu time spent up to now is 17.9 secs Computing kpt #: 152 total cpu time spent up to now is 18.0 secs Computing kpt #: 153 total cpu time spent up to now is 18.1 secs Computing kpt #: 154 total cpu time spent up to now is 18.2 secs Computing kpt #: 155 total cpu time spent up to now is 18.3 secs Computing kpt #: 156 total cpu time spent up to now is 18.4 secs Computing kpt #: 157 total cpu time spent up to now is 18.6 secs Computing kpt #: 158 total cpu time spent up to now is 18.7 secs Computing kpt #: 159 total cpu time spent up to now is 18.8 secs Computing kpt #: 160 total cpu time spent up to now is 18.9 secs Computing kpt #: 161 total cpu time spent up to now is 19.0 secs Computing kpt #: 162 total cpu time spent up to now is 19.1 secs Computing kpt #: 163 total cpu time spent up to now is 19.2 secs Computing kpt #: 164 total cpu time spent up to now is 19.3 secs Computing kpt #: 165 total cpu time spent up to now is 19.4 secs Computing kpt #: 166 total cpu time spent up to now is 19.5 secs Computing kpt #: 167 total cpu time spent up to now is 19.6 secs Computing kpt #: 168 total cpu time spent up to now is 19.7 secs Computing kpt #: 169 total cpu time spent up to now is 19.8 secs Computing kpt #: 170 total cpu time spent up to now is 19.9 secs Computing kpt #: 171 total cpu time spent up to now is 20.1 secs Computing kpt #: 172 total cpu time spent up to now is 20.2 secs Computing kpt #: 173 total cpu time spent up to now is 20.3 secs Computing kpt #: 174 total cpu time spent up to now is 20.4 secs Computing kpt #: 175 total cpu time spent up to now is 20.5 secs Computing kpt #: 176 total cpu time spent up to now is 20.6 secs Computing kpt #: 177 total cpu time spent up to now is 20.7 secs Computing kpt #: 178 total cpu time spent up to now is 20.8 secs Computing kpt #: 179 total cpu time spent up to now is 20.9 secs Computing kpt #: 180 total cpu time spent up to now is 21.0 secs Computing kpt #: 181 total cpu time spent up to now is 21.1 secs Computing kpt #: 182 total cpu time spent up to now is 21.2 secs Computing kpt #: 183 total cpu time spent up to now is 21.4 secs Computing kpt #: 184 total cpu time spent up to now is 21.5 secs Computing kpt #: 185 total cpu time spent up to now is 21.6 secs Computing kpt #: 186 total cpu time spent up to now is 21.7 secs Computing kpt #: 187 total cpu time spent up to now is 21.8 secs Computing kpt #: 188 total cpu time spent up to now is 21.9 secs Computing kpt #: 189 total cpu time spent up to now is 22.0 secs Computing kpt #: 190 total cpu time spent up to now is 22.1 secs Computing kpt #: 191 total cpu time spent up to now is 22.2 secs Computing kpt #: 192 total cpu time spent up to now is 22.3 secs Computing kpt #: 193 total cpu time spent up to now is 22.4 secs Computing kpt #: 194 total cpu time spent up to now is 22.5 secs Computing kpt #: 195 total cpu time spent up to now is 22.6 secs Computing kpt #: 196 total cpu time spent up to now is 22.7 secs Computing kpt #: 197 total cpu time spent up to now is 22.8 secs Computing kpt #: 198 total cpu time spent up to now is 23.0 secs Computing kpt #: 199 total cpu time spent up to now is 23.1 secs Computing kpt #: 200 total cpu time spent up to now is 23.2 secs Computing kpt #: 201 total cpu time spent up to now is 23.3 secs Computing kpt #: 202 total cpu time spent up to now is 23.4 secs Computing kpt #: 203 total cpu time spent up to now is 23.5 secs Computing kpt #: 204 total cpu time spent up to now is 23.6 secs Computing kpt #: 205 total cpu time spent up to now is 23.7 secs Computing kpt #: 206 total cpu time spent up to now is 23.8 secs Computing kpt #: 207 total cpu time spent up to now is 24.0 secs Computing kpt #: 208 total cpu time spent up to now is 24.1 secs Computing kpt #: 209 total cpu time spent up to now is 24.2 secs Computing kpt #: 210 total cpu time spent up to now is 24.3 secs Computing kpt #: 211 total cpu time spent up to now is 24.4 secs Computing kpt #: 212 total cpu time spent up to now is 24.5 secs Computing kpt #: 213 total cpu time spent up to now is 24.6 secs Computing kpt #: 214 total cpu time spent up to now is 24.7 secs Computing kpt #: 215 total cpu time spent up to now is 24.8 secs Computing kpt #: 216 total cpu time spent up to now is 24.9 secs Computing kpt #: 217 total cpu time spent up to now is 25.1 secs Computing kpt #: 218 total cpu time spent up to now is 25.2 secs Computing kpt #: 219 total cpu time spent up to now is 25.3 secs Computing kpt #: 220 total cpu time spent up to now is 25.4 secs Computing kpt #: 221 total cpu time spent up to now is 25.5 secs Computing kpt #: 222 total cpu time spent up to now is 25.6 secs Computing kpt #: 223 total cpu time spent up to now is 25.7 secs Computing kpt #: 224 total cpu time spent up to now is 25.9 secs Computing kpt #: 225 total cpu time spent up to now is 26.0 secs Computing kpt #: 226 total cpu time spent up to now is 26.1 secs Computing kpt #: 227 total cpu time spent up to now is 26.2 secs Computing kpt #: 228 total cpu time spent up to now is 26.3 secs Computing kpt #: 229 total cpu time spent up to now is 26.4 secs Computing kpt #: 230 total cpu time spent up to now is 26.6 secs Computing kpt #: 231 total cpu time spent up to now is 26.7 secs Computing kpt #: 232 total cpu time spent up to now is 26.8 secs Computing kpt #: 233 total cpu time spent up to now is 26.9 secs Computing kpt #: 234 total cpu time spent up to now is 27.0 secs Computing kpt #: 235 total cpu time spent up to now is 27.1 secs Computing kpt #: 236 total cpu time spent up to now is 27.2 secs Computing kpt #: 237 total cpu time spent up to now is 27.3 secs Computing kpt #: 238 total cpu time spent up to now is 27.4 secs Computing kpt #: 239 total cpu time spent up to now is 27.5 secs Computing kpt #: 240 total cpu time spent up to now is 27.6 secs Computing kpt #: 241 total cpu time spent up to now is 27.7 secs Computing kpt #: 242 total cpu time spent up to now is 27.8 secs Computing kpt #: 243 total cpu time spent up to now is 27.9 secs Computing kpt #: 244 total cpu time spent up to now is 28.0 secs Computing kpt #: 245 total cpu time spent up to now is 28.1 secs Computing kpt #: 246 total cpu time spent up to now is 28.2 secs Computing kpt #: 247 total cpu time spent up to now is 28.3 secs Computing kpt #: 248 total cpu time spent up to now is 28.4 secs Computing kpt #: 249 total cpu time spent up to now is 28.5 secs Computing kpt #: 250 total cpu time spent up to now is 28.6 secs Computing kpt #: 251 total cpu time spent up to now is 28.7 secs Computing kpt #: 252 total cpu time spent up to now is 28.8 secs Computing kpt #: 253 total cpu time spent up to now is 28.9 secs Computing kpt #: 254 total cpu time spent up to now is 29.0 secs Computing kpt #: 255 total cpu time spent up to now is 29.1 secs Computing kpt #: 256 total cpu time spent up to now is 29.2 secs Computing kpt #: 257 total cpu time spent up to now is 29.3 secs Computing kpt #: 258 total cpu time spent up to now is 29.4 secs Computing kpt #: 259 total cpu time spent up to now is 29.5 secs Computing kpt #: 260 total cpu time spent up to now is 29.6 secs Computing kpt #: 261 total cpu time spent up to now is 29.7 secs Computing kpt #: 262 total cpu time spent up to now is 29.8 secs Computing kpt #: 263 total cpu time spent up to now is 29.9 secs Computing kpt #: 264 total cpu time spent up to now is 30.0 secs Computing kpt #: 265 total cpu time spent up to now is 30.2 secs Computing kpt #: 266 total cpu time spent up to now is 30.3 secs Computing kpt #: 267 total cpu time spent up to now is 30.4 secs Computing kpt #: 268 total cpu time spent up to now is 30.5 secs Computing kpt #: 269 total cpu time spent up to now is 30.6 secs Computing kpt #: 270 total cpu time spent up to now is 30.7 secs Computing kpt #: 271 total cpu time spent up to now is 30.8 secs Computing kpt #: 272 total cpu time spent up to now is 30.9 secs Computing kpt #: 273 total cpu time spent up to now is 31.1 secs Computing kpt #: 274 total cpu time spent up to now is 31.2 secs Computing kpt #: 275 total cpu time spent up to now is 31.3 secs Computing kpt #: 276 total cpu time spent up to now is 31.4 secs Computing kpt #: 277 total cpu time spent up to now is 31.5 secs Computing kpt #: 278 total cpu time spent up to now is 31.6 secs Computing kpt #: 279 total cpu time spent up to now is 31.7 secs Computing kpt #: 280 total cpu time spent up to now is 31.8 secs Computing kpt #: 281 total cpu time spent up to now is 31.9 secs Computing kpt #: 282 total cpu time spent up to now is 32.0 secs Computing kpt #: 283 total cpu time spent up to now is 32.2 secs Computing kpt #: 284 total cpu time spent up to now is 32.3 secs Computing kpt #: 285 total cpu time spent up to now is 32.4 secs Computing kpt #: 286 total cpu time spent up to now is 32.5 secs Computing kpt #: 287 total cpu time spent up to now is 32.6 secs Computing kpt #: 288 total cpu time spent up to now is 32.7 secs Computing kpt #: 289 total cpu time spent up to now is 32.8 secs Computing kpt #: 290 total cpu time spent up to now is 32.9 secs Computing kpt #: 291 total cpu time spent up to now is 33.0 secs Computing kpt #: 292 total cpu time spent up to now is 33.1 secs Computing kpt #: 293 total cpu time spent up to now is 33.2 secs Computing kpt #: 294 total cpu time spent up to now is 33.4 secs Computing kpt #: 295 total cpu time spent up to now is 33.5 secs Computing kpt #: 296 total cpu time spent up to now is 33.6 secs Computing kpt #: 297 total cpu time spent up to now is 33.7 secs Computing kpt #: 298 total cpu time spent up to now is 33.8 secs Computing kpt #: 299 total cpu time spent up to now is 33.9 secs Computing kpt #: 300 total cpu time spent up to now is 34.0 secs Computing kpt #: 301 total cpu time spent up to now is 34.1 secs Computing kpt #: 302 total cpu time spent up to now is 34.3 secs Computing kpt #: 303 total cpu time spent up to now is 34.4 secs Computing kpt #: 304 total cpu time spent up to now is 34.5 secs Computing kpt #: 305 total cpu time spent up to now is 34.6 secs Computing kpt #: 306 total cpu time spent up to now is 34.7 secs Computing kpt #: 307 total cpu time spent up to now is 34.8 secs Computing kpt #: 308 total cpu time spent up to now is 34.9 secs Computing kpt #: 309 total cpu time spent up to now is 35.0 secs Computing kpt #: 310 total cpu time spent up to now is 35.2 secs Computing kpt #: 311 total cpu time spent up to now is 35.3 secs Computing kpt #: 312 total cpu time spent up to now is 35.4 secs Computing kpt #: 313 total cpu time spent up to now is 35.5 secs Computing kpt #: 314 total cpu time spent up to now is 35.6 secs Computing kpt #: 315 total cpu time spent up to now is 35.7 secs Computing kpt #: 316 total cpu time spent up to now is 35.9 secs Computing kpt #: 317 total cpu time spent up to now is 36.0 secs Computing kpt #: 318 total cpu time spent up to now is 36.1 secs Computing kpt #: 319 total cpu time spent up to now is 36.2 secs Computing kpt #: 320 total cpu time spent up to now is 36.4 secs Computing kpt #: 321 total cpu time spent up to now is 36.5 secs Computing kpt #: 322 total cpu time spent up to now is 36.6 secs Computing kpt #: 323 total cpu time spent up to now is 36.7 secs Computing kpt #: 324 total cpu time spent up to now is 36.8 secs Computing kpt #: 325 total cpu time spent up to now is 37.0 secs Computing kpt #: 326 total cpu time spent up to now is 37.1 secs Computing kpt #: 327 total cpu time spent up to now is 37.2 secs Computing kpt #: 328 total cpu time spent up to now is 37.3 secs Computing kpt #: 329 total cpu time spent up to now is 37.4 secs Computing kpt #: 330 total cpu time spent up to now is 37.5 secs Computing kpt #: 331 total cpu time spent up to now is 37.6 secs Computing kpt #: 332 total cpu time spent up to now is 37.7 secs Computing kpt #: 333 total cpu time spent up to now is 37.8 secs Computing kpt #: 334 total cpu time spent up to now is 37.9 secs Computing kpt #: 335 total cpu time spent up to now is 38.0 secs Computing kpt #: 336 total cpu time spent up to now is 38.1 secs Computing kpt #: 337 total cpu time spent up to now is 38.2 secs ethr = 6.25E-08, avg # of iterations = 16.6 total cpu time spent up to now is 38.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -28.0375 -28.0375 -10.8066 -10.8066 -9.6579 -9.6579 -9.6579 -9.6579 -5.4563 -5.4563 5.5596 5.5596 5.9678 5.9678 5.9678 5.9678 8.8561 8.8561 9.8346 9.8346 9.8346 9.8346 9.8588 9.8588 k = 0.0098-0.0057 0.0080 ( 1807 PWs) bands (ev): -28.0374 -28.0374 -10.8067 -10.8067 -9.6581 -9.6581 -9.6579 -9.6579 -5.4554 -5.4554 5.5564 5.5564 5.9615 5.9615 5.9666 5.9666 8.8632 8.8632 9.8335 9.8335 9.8384 9.8384 9.8608 9.8608 k = 0.0196-0.0113 0.0160 ( 1791 PWs) bands (ev): -28.0374 -28.0374 -10.8070 -10.8070 -9.6589 -9.6589 -9.6582 -9.6582 -5.4529 -5.4529 5.5466 5.5466 5.9432 5.9432 5.9630 5.9630 8.8841 8.8841 9.8275 9.8275 9.8497 9.8497 9.8697 9.8697 k = 0.0294-0.0170 0.0240 ( 1791 PWs) bands (ev): -28.0373 -28.0373 -10.8076 -10.8076 -9.6603 -9.6603 -9.6585 -9.6585 -5.4486 -5.4486 5.5296 5.5296 5.9146 5.9146 5.9570 5.9570 8.9175 8.9175 9.8144 9.8144 9.8686 9.8686 9.8876 9.8876 k = 0.0392-0.0226 0.0320 ( 1787 PWs) bands (ev): -28.0372 -28.0372 -10.8085 -10.8085 -9.6621 -9.6621 -9.6590 -9.6590 -5.4428 -5.4428 5.5044 5.5044 5.8785 5.8785 5.9488 5.9488 8.9614 8.9614 9.7950 9.7950 9.8949 9.8949 9.9139 9.9139 k = 0.0490-0.0283 0.0400 ( 1779 PWs) bands (ev): -28.0371 -28.0371 -10.8095 -10.8095 -9.6644 -9.6644 -9.6596 -9.6596 -5.4353 -5.4353 5.4698 5.4698 5.8381 5.8381 5.9385 5.9385 9.0137 9.0137 9.7700 9.7700 9.9284 9.9284 9.9480 9.9480 k = 0.0588-0.0340 0.0480 ( 1763 PWs) bands (ev): -28.0369 -28.0369 -10.8108 -10.8108 -9.6672 -9.6672 -9.6604 -9.6604 -5.4264 -5.4264 5.4248 5.4248 5.7967 5.7967 5.9261 5.9261 9.0720 9.0720 9.7399 9.7399 9.9690 9.9690 9.9895 9.9895 k = 0.0686-0.0396 0.0560 ( 1763 PWs) bands (ev): -28.0367 -28.0367 -10.8123 -10.8123 -9.6704 -9.6704 -9.6613 -9.6613 -5.4160 -5.4160 5.3688 5.3688 5.7570 5.7570 5.9120 5.9120 9.1342 9.1342 9.7052 9.7052 10.0164 10.0164 10.0381 10.0381 k = 0.0784-0.0453 0.0640 ( 1764 PWs) bands (ev): -28.0365 -28.0365 -10.8140 -10.8140 -9.6740 -9.6740 -9.6623 -9.6623 -5.4044 -5.4044 5.3028 5.3028 5.7203 5.7203 5.8963 5.8963 9.1984 9.1984 9.6663 9.6663 10.0705 10.0705 10.0935 10.0935 k = 0.0882-0.0509 0.0720 ( 1764 PWs) bands (ev): -28.0363 -28.0363 -10.8159 -10.8159 -9.6780 -9.6780 -9.6635 -9.6635 -5.3916 -5.3916 5.2283 5.2283 5.6867 5.6867 5.8792 5.8792 9.2633 9.2633 9.6237 9.6237 10.1309 10.1309 10.1553 10.1553 k = 0.0980-0.0566 0.0800 ( 1764 PWs) bands (ev): -28.0360 -28.0360 -10.8179 -10.8179 -9.6823 -9.6823 -9.6647 -9.6647 -5.3777 -5.3777 5.1476 5.1476 5.6559 5.6559 5.8609 5.8609 9.3278 9.3278 9.5779 9.5779 10.1974 10.1974 10.2234 10.2234 k = 0.1078-0.0623 0.0881 ( 1764 PWs) bands (ev): -28.0357 -28.0357 -10.8202 -10.8202 -9.6869 -9.6869 -9.6661 -9.6661 -5.3629 -5.3629 5.0628 5.0628 5.6273 5.6273 5.8416 5.8416 9.3914 9.3914 9.5293 9.5293 10.2696 10.2696 10.2973 10.2973 k = 0.1176-0.0679 0.0961 ( 1752 PWs) bands (ev): -28.0354 -28.0354 -10.8225 -10.8225 -9.6918 -9.6918 -9.6676 -9.6676 -5.3474 -5.3474 4.9757 4.9757 5.6001 5.6001 5.8215 5.8215 9.4539 9.4539 9.4783 9.4783 10.3473 10.3473 10.3767 10.3767 k = 0.1275-0.0736 0.1041 ( 1752 PWs) bands (ev): -28.0351 -28.0351 -10.8251 -10.8251 -9.6968 -9.6968 -9.6692 -9.6692 -5.3312 -5.3312 4.8879 4.8879 5.5741 5.5741 5.8009 5.8009 9.4253 9.4253 9.5150 9.5150 10.4302 10.4302 10.4613 10.4613 k = 0.1373-0.0792 0.1121 ( 1748 PWs) bands (ev): -28.0347 -28.0347 -10.8277 -10.8277 -9.7021 -9.7021 -9.6709 -9.6709 -5.3146 -5.3146 4.8008 4.8008 5.5490 5.5490 5.7799 5.7799 9.3708 9.3708 9.5751 9.5751 10.5180 10.5180 10.5508 10.5508 k = 0.1471-0.0849 0.1201 ( 1748 PWs) bands (ev): -28.0344 -28.0344 -10.8304 -10.8304 -9.7074 -9.7074 -9.6727 -9.6727 -5.2978 -5.2978 4.7152 4.7152 5.5246 5.5246 5.7586 5.7586 9.3149 9.3149 9.6342 9.6342 10.6102 10.6102 10.6446 10.6446 k = 0.1569-0.0906 0.1281 ( 1756 PWs) bands (ev): -28.0340 -28.0340 -10.8333 -10.8333 -9.7129 -9.7129 -9.6746 -9.6746 -5.2808 -5.2808 4.6321 4.6321 5.5008 5.5008 5.7374 5.7374 9.2582 9.2582 9.6927 9.6927 10.7066 10.7066 10.7424 10.7424 k = 0.1667-0.0962 0.1361 ( 1760 PWs) bands (ev): -28.0336 -28.0336 -10.8362 -10.8362 -9.7184 -9.7184 -9.6765 -9.6765 -5.2639 -5.2639 4.5522 4.5522 5.4776 5.4776 5.7162 5.7162 9.2010 9.2010 9.7507 9.7507 10.8069 10.8069 10.8429 10.8429 k = 0.1765-0.1019 0.1441 ( 1760 PWs) bands (ev): -28.0332 -28.0332 -10.8392 -10.8392 -9.7238 -9.7238 -9.6786 -9.6786 -5.2471 -5.2471 4.4760 4.4760 5.4550 5.4550 5.6952 5.6952 9.1434 9.1434 9.8085 9.8085 10.9106 10.9106 10.9269 10.9269 k = 0.1863-0.1075 0.1521 ( 1748 PWs) bands (ev): -28.0327 -28.0327 -10.8422 -10.8422 -9.7293 -9.7293 -9.6807 -9.6807 -5.2308 -5.2308 4.4039 4.4039 5.4331 5.4331 5.6747 5.6747 9.0857 9.0857 9.8664 9.8664 10.9600 10.9600 11.0174 11.0174 k = 0.1961-0.1132 0.1601 ( 1748 PWs) bands (ev): -28.0323 -28.0323 -10.8452 -10.8452 -9.7347 -9.7347 -9.6828 -9.6828 -5.2149 -5.2149 4.3364 4.3364 5.4117 5.4117 5.6545 5.6545 9.0283 9.0283 9.9244 9.9244 10.9889 10.9889 11.1270 11.1270 k = 0.2059-0.1189 0.1681 ( 1748 PWs) bands (ev): -28.0318 -28.0318 -10.8482 -10.8482 -9.7400 -9.7400 -9.6850 -9.6850 -5.1997 -5.1997 4.2737 4.2737 5.3911 5.3911 5.6349 5.6349 8.9713 8.9713 9.9827 9.9827 11.0181 11.0181 11.2388 11.2388 k = 0.2157-0.1245 0.1761 ( 1736 PWs) bands (ev): -28.0314 -28.0314 -10.8513 -10.8513 -9.7452 -9.7452 -9.6872 -9.6872 -5.1852 -5.1852 4.2162 4.2162 5.3712 5.3712 5.6160 5.6160 8.9149 8.9149 10.0415 10.0415 11.0480 11.0480 11.3524 11.3524 k = 0.2255-0.1302 0.1841 ( 1736 PWs) bands (ev): -28.0309 -28.0309 -10.8543 -10.8543 -9.7502 -9.7502 -9.6895 -9.6895 -5.1716 -5.1716 4.1639 4.1639 5.3521 5.3521 5.5978 5.5978 8.8593 8.8593 10.1006 10.1006 11.0787 11.0787 11.4675 11.4675 k = 0.2353-0.1358 0.1921 ( 1736 PWs) bands (ev): -28.0304 -28.0304 -10.8572 -10.8572 -9.7551 -9.7551 -9.6918 -9.6918 -5.1590 -5.1590 4.1169 4.1169 5.3338 5.3338 5.5802 5.5802 8.8047 8.8047 10.1603 10.1603 11.1100 11.1100 11.5834 11.5834 k = 0.2451-0.1415 0.2001 ( 1744 PWs) bands (ev): -28.0300 -28.0300 -10.8602 -10.8602 -9.7597 -9.7597 -9.6941 -9.6941 -5.1475 -5.1475 4.0754 4.0754 5.3163 5.3163 5.5635 5.5635 8.7511 8.7511 10.2204 10.2204 11.1418 11.1418 11.6996 11.6996 k = 0.2549-0.1472 0.2081 ( 1736 PWs) bands (ev): -28.0295 -28.0295 -10.8630 -10.8630 -9.7642 -9.7642 -9.6964 -9.6964 -5.1371 -5.1371 4.0394 4.0394 5.2996 5.2996 5.5477 5.5477 8.6988 8.6988 10.2810 10.2810 11.1741 11.1741 11.8156 11.8156 k = 0.2647-0.1528 0.2161 ( 1728 PWs) bands (ev): -28.0290 -28.0290 -10.8658 -10.8658 -9.7684 -9.7684 -9.6987 -9.6987 -5.1278 -5.1278 4.0089 4.0089 5.2838 5.2838 5.5326 5.5326 8.6478 8.6478 10.3418 10.3418 11.2068 11.2068 11.9307 11.9307 k = 0.2745-0.1585 0.2241 ( 1728 PWs) bands (ev): -28.0286 -28.0286 -10.8685 -10.8685 -9.7725 -9.7725 -9.7010 -9.7010 -5.1197 -5.1197 3.9836 3.9836 5.2689 5.2689 5.5184 5.5184 8.5983 8.5983 10.4028 10.4028 11.2398 11.2398 12.0442 12.0442 k = 0.2843-0.1641 0.2321 ( 1728 PWs) bands (ev): -28.0281 -28.0281 -10.8711 -10.8711 -9.7762 -9.7762 -9.7033 -9.7033 -5.1129 -5.1129 3.9637 3.9637 5.2549 5.2549 5.5051 5.5051 8.5504 8.5504 10.4639 10.4639 11.2729 11.2729 12.1554 12.1554 k = 0.2941-0.1698 0.2401 ( 1728 PWs) bands (ev): -28.0276 -28.0276 -10.8736 -10.8736 -9.7798 -9.7798 -9.7055 -9.7055 -5.1072 -5.1072 3.9488 3.9488 5.2417 5.2417 5.4927 5.4927 8.5041 8.5041 10.5247 10.5247 11.3060 11.3060 12.2635 12.2635 k = 0.3039-0.1755 0.2482 ( 1736 PWs) bands (ev): -28.0272 -28.0272 -10.8760 -10.8760 -9.7831 -9.7831 -9.7077 -9.7077 -5.1027 -5.1027 3.9387 3.9387 5.2293 5.2293 5.4811 5.4811 8.4595 8.4595 10.5851 10.5851 11.3390 11.3390 12.3678 12.3678 k = 0.3137-0.1811 0.2562 ( 1736 PWs) bands (ev): -28.0268 -28.0268 -10.8783 -10.8783 -9.7861 -9.7861 -9.7099 -9.7099 -5.0993 -5.0993 3.9332 3.9332 5.2178 5.2178 5.4703 5.4703 8.4168 8.4168 10.6448 10.6448 11.3717 11.3717 12.4675 12.4675 k = 0.3235-0.1868 0.2642 ( 1728 PWs) bands (ev): -28.0263 -28.0263 -10.8805 -10.8805 -9.7889 -9.7889 -9.7120 -9.7120 -5.0970 -5.0970 3.9321 3.9321 5.2072 5.2072 5.4604 5.4604 8.3759 8.3759 10.7033 10.7033 11.4041 11.4041 12.5618 12.5618 k = 0.3333-0.1925 0.2722 ( 1728 PWs) bands (ev): -28.0259 -28.0259 -10.8825 -10.8825 -9.7915 -9.7915 -9.7140 -9.7140 -5.0956 -5.0956 3.9349 3.9349 5.1973 5.1973 5.4512 5.4512 8.3369 8.3369 10.7603 10.7603 11.4359 11.4359 12.6501 12.6501 k = 0.3431-0.1981 0.2802 ( 1736 PWs) bands (ev): -28.0255 -28.0255 -10.8844 -10.8844 -9.7938 -9.7938 -9.7160 -9.7160 -5.0952 -5.0952 3.9413 3.9413 5.1883 5.1883 5.4429 5.4429 8.2999 8.2999 10.8152 10.8152 11.4670 11.4670 12.7316 12.7316 k = 0.3529-0.2038 0.2882 ( 1736 PWs) bands (ev): -28.0251 -28.0251 -10.8862 -10.8862 -9.7959 -9.7959 -9.7179 -9.7179 -5.0956 -5.0956 3.9509 3.9509 5.1800 5.1800 5.4353 5.4353 8.2650 8.2650 10.8677 10.8677 11.4973 11.4973 12.8060 12.8060 k = 0.3627-0.2094 0.2962 ( 1744 PWs) bands (ev): -28.0248 -28.0248 -10.8879 -10.8879 -9.7978 -9.7978 -9.7197 -9.7197 -5.0966 -5.0966 3.9633 3.9633 5.1724 5.1724 5.4284 5.4284 8.2321 8.2321 10.9170 10.9170 11.5266 11.5266 12.8729 12.8729 k = 0.3725-0.2151 0.3042 ( 1740 PWs) bands (ev): -28.0244 -28.0244 -10.8895 -10.8895 -9.7995 -9.7995 -9.7214 -9.7214 -5.0983 -5.0983 3.9779 3.9779 5.1656 5.1656 5.4221 5.4221 8.2013 8.2013 10.9626 10.9626 11.5548 11.5548 12.9321 12.9321 k = 0.3824-0.2208 0.3122 ( 1740 PWs) bands (ev): -28.0241 -28.0241 -10.8909 -10.8909 -9.8009 -9.8009 -9.7230 -9.7230 -5.1005 -5.1005 3.9944 3.9944 5.1594 5.1594 5.4165 5.4165 8.1727 8.1727 11.0039 11.0039 11.5816 11.5816 12.9836 12.9836 k = 0.3922-0.2264 0.3202 ( 1736 PWs) bands (ev): -28.0238 -28.0238 -10.8922 -10.8922 -9.8023 -9.8023 -9.7245 -9.7245 -5.1030 -5.1030 4.0121 4.0121 5.1539 5.1539 5.4116 5.4116 8.1463 8.1463 11.0403 11.0403 11.6070 11.6070 13.0270 13.0270 k = 0.4020-0.2321 0.3282 ( 1736 PWs) bands (ev): -28.0235 -28.0235 -10.8934 -10.8934 -9.8034 -9.8034 -9.7259 -9.7259 -5.1057 -5.1057 4.0306 4.0306 5.1490 5.1490 5.4072 5.4072 8.1221 8.1221 11.0715 11.0715 11.6308 11.6308 13.0610 13.0610 k = 0.4118-0.2377 0.3362 ( 1736 PWs) bands (ev): -28.0233 -28.0233 -10.8944 -10.8944 -9.8044 -9.8044 -9.7272 -9.7272 -5.1086 -5.1086 4.0493 4.0493 5.1446 5.1446 5.4033 5.4033 8.1001 8.1001 11.0970 11.0970 11.6528 11.6528 13.0743 13.0743 k = 0.4216-0.2434 0.3442 ( 1736 PWs) bands (ev): -28.0230 -28.0230 -10.8954 -10.8954 -9.8052 -9.8052 -9.7284 -9.7284 -5.1115 -5.1115 4.0678 4.0678 5.1408 5.1408 5.3999 5.3999 8.0804 8.0804 11.1170 11.1170 11.6729 11.6729 13.0387 13.0387 k = 0.4314-0.2491 0.3522 ( 1748 PWs) bands (ev): -28.0228 -28.0228 -10.8962 -10.8962 -9.8059 -9.8059 -9.7294 -9.7294 -5.1144 -5.1144 4.0855 4.0855 5.1376 5.1376 5.3970 5.3970 8.0629 8.0629 11.1317 11.1317 11.6910 11.6910 12.9908 12.9908 k = 0.4412-0.2547 0.3602 ( 1740 PWs) bands (ev): -28.0226 -28.0226 -10.8969 -10.8969 -9.8065 -9.8065 -9.7303 -9.7303 -5.1170 -5.1170 4.1019 4.1019 5.1348 5.1348 5.3946 5.3946 8.0478 8.0478 11.1416 11.1416 11.7069 11.7069 12.9500 12.9500 k = 0.4510-0.2604 0.3682 ( 1740 PWs) bands (ev): -28.0225 -28.0225 -10.8975 -10.8975 -9.8070 -9.8070 -9.7311 -9.7311 -5.1194 -5.1194 4.1167 4.1167 5.1325 5.1325 5.3926 5.3926 8.0349 8.0349 11.1476 11.1476 11.7206 11.7206 12.9180 12.9180 k = 0.4608-0.2660 0.3762 ( 1740 PWs) bands (ev): -28.0224 -28.0224 -10.8980 -10.8980 -9.8074 -9.8074 -9.7317 -9.7317 -5.1215 -5.1215 4.1293 4.1293 5.1307 5.1307 5.3910 5.3910 8.0244 8.0244 11.1506 11.1506 11.7320 11.7320 12.8942 12.8942 k = 0.4706-0.2717 0.3842 ( 1740 PWs) bands (ev): -28.0223 -28.0223 -10.8984 -10.8984 -9.8077 -9.8077 -9.7322 -9.7322 -5.1232 -5.1232 4.1395 4.1395 5.1293 5.1293 5.3897 5.3897 8.0162 8.0162 11.1515 11.1515 11.7409 11.7409 12.8775 12.8775 k = 0.4804-0.2774 0.3922 ( 1732 PWs) bands (ev): -28.0222 -28.0222 -10.8987 -10.8987 -9.8079 -9.8079 -9.7326 -9.7326 -5.1244 -5.1244 4.1471 4.1471 5.1283 5.1283 5.3889 5.3889 8.0103 8.0103 11.1515 11.1515 11.7473 11.7473 12.8665 12.8665 k = 0.4902-0.2830 0.4002 ( 1724 PWs) bands (ev): -28.0221 -28.0221 -10.8988 -10.8988 -9.8080 -9.8080 -9.7328 -9.7328 -5.1252 -5.1252 4.1517 4.1517 5.1277 5.1277 5.3883 5.3883 8.0068 8.0068 11.1511 11.1511 11.7512 11.7512 12.8603 12.8603 k = 0.5000-0.2887 0.4082 ( 1724 PWs) bands (ev): -28.0221 -28.0221 -10.8989 -10.8989 -9.8080 -9.8080 -9.7328 -9.7328 -5.1254 -5.1254 4.1532 4.1532 5.1275 5.1275 5.3882 5.3882 8.0056 8.0056 11.1509 11.1509 11.7525 11.7525 12.8584 12.8584 k = 0.5000-0.2887 0.4082 ( 1724 PWs) bands (ev): -28.0221 -28.0221 -10.8989 -10.8989 -9.8080 -9.8080 -9.7328 -9.7328 -5.1254 -5.1254 4.1532 4.1532 5.1275 5.1275 5.3882 5.3882 8.0056 8.0056 11.1509 11.1509 11.7525 11.7525 12.8584 12.8584 k = 0.5000-0.2776 0.4161 ( 1724 PWs) bands (ev): -28.0221 -28.0221 -10.8989 -10.8989 -9.8080 -9.8080 -9.7330 -9.7330 -5.1249 -5.1249 4.1536 4.1536 5.1246 5.1246 5.3850 5.3850 8.0107 8.0107 11.1562 11.1562 11.7563 11.7563 12.8570 12.8570 k = 0.5000-0.2665 0.4240 ( 1728 PWs) bands (ev): -28.0221 -28.0221 -10.8990 -10.8990 -9.8079 -9.8079 -9.7334 -9.7334 -5.1233 -5.1233 4.1549 4.1549 5.1162 5.1162 5.3754 5.3754 8.0258 8.0258 11.1715 11.1715 11.7680 11.7680 12.8530 12.8530 k = 0.5000-0.2554 0.4318 ( 1728 PWs) bands (ev): -28.0221 -28.0221 -10.8991 -10.8991 -9.8078 -9.8078 -9.7340 -9.7340 -5.1207 -5.1207 4.1570 4.1570 5.1023 5.1023 5.3599 5.3599 8.0509 8.0509 11.1959 11.1959 11.7882 11.7882 12.8463 12.8463 k = 0.5000-0.2443 0.4397 ( 1736 PWs) bands (ev): -28.0221 -28.0221 -10.8992 -10.8992 -9.8077 -9.8077 -9.7349 -9.7349 -5.1172 -5.1172 4.1599 4.1599 5.0831 5.0831 5.3387 5.3387 8.0855 8.0855 11.2278 11.2278 11.8181 11.8181 12.8370 12.8370 k = 0.5000-0.2332 0.4475 ( 1740 PWs) bands (ev): -28.0221 -28.0221 -10.8994 -10.8994 -9.8075 -9.8075 -9.7360 -9.7360 -5.1126 -5.1126 4.1637 4.1637 5.0591 5.0591 5.3126 5.3126 8.1294 8.1294 11.2650 11.2650 11.8593 11.8593 12.8251 12.8251 k = 0.5000-0.2221 0.4554 ( 1736 PWs) bands (ev): -28.0221 -28.0221 -10.8996 -10.8996 -9.8073 -9.8073 -9.7373 -9.7373 -5.1072 -5.1072 4.1683 4.1683 5.0307 5.0307 5.2821 5.2821 8.1820 8.1820 11.3051 11.3051 11.9135 11.9135 12.8108 12.8108 k = 0.5000-0.2110 0.4632 ( 1736 PWs) bands (ev): -28.0221 -28.0221 -10.8998 -10.8998 -9.8070 -9.8070 -9.7388 -9.7388 -5.1010 -5.1010 4.1738 4.1738 4.9982 4.9982 5.2481 5.2481 8.2430 8.2430 11.3457 11.3457 11.9821 11.9821 12.7936 12.7936 k = 0.5000-0.1999 0.4711 ( 1740 PWs) bands (ev): -28.0221 -28.0221 -10.9001 -10.9001 -9.8066 -9.8066 -9.7405 -9.7405 -5.0941 -5.0941 4.1801 4.1801 4.9623 4.9623 5.2113 5.2113 8.3117 8.3117 11.3849 11.3849 12.0659 12.0659 12.7711 12.7711 k = 0.5000-0.1887 0.4789 ( 1736 PWs) bands (ev): -28.0221 -28.0221 -10.9004 -10.9004 -9.8062 -9.8062 -9.7424 -9.7424 -5.0865 -5.0865 4.1872 4.1872 4.9236 4.9236 5.1723 5.1723 8.3877 8.3877 11.4217 11.4217 12.1647 12.1647 12.7205 12.7205 k = 0.5000-0.1776 0.4868 ( 1738 PWs) bands (ev): -28.0221 -28.0221 -10.9008 -10.9008 -9.8058 -9.8058 -9.7445 -9.7445 -5.0785 -5.0785 4.1951 4.1951 4.8826 4.8826 5.1319 5.1319 8.4705 8.4705 11.4557 11.4557 12.2768 12.2768 12.6246 12.6246 k = 0.5000-0.1665 0.4946 ( 1738 PWs) bands (ev): -28.0221 -28.0221 -10.9011 -10.9011 -9.8052 -9.8052 -9.7467 -9.7467 -5.0700 -5.0700 4.2039 4.2039 4.8402 4.8402 5.0906 5.0906 8.5597 8.5597 11.4872 11.4872 12.3983 12.3983 12.5146 12.5146 k = 0.5000-0.1554 0.5025 ( 1734 PWs) bands (ev): -28.0221 -28.0221 -10.9014 -10.9014 -9.8046 -9.8046 -9.7490 -9.7490 -5.0613 -5.0613 4.2134 4.2134 4.7970 4.7970 5.0488 5.0488 8.6547 8.6547 11.5165 11.5165 12.3946 12.3946 12.5193 12.5193 k = 0.5000-0.1443 0.5103 ( 1734 PWs) bands (ev): -28.0221 -28.0221 -10.9018 -10.9018 -9.8040 -9.8040 -9.7514 -9.7514 -5.0524 -5.0524 4.2237 4.2237 4.7537 4.7537 5.0070 5.0070 8.7552 8.7552 11.5440 11.5440 12.2704 12.2704 12.5917 12.5917 k = 0.5000-0.1332 0.5182 ( 1740 PWs) bands (ev): -28.0221 -28.0221 -10.9022 -10.9022 -9.8032 -9.8032 -9.7538 -9.7538 -5.0436 -5.0436 4.2345 4.2345 4.7113 4.7113 4.9655 4.9655 8.8608 8.8608 11.5702 11.5702 12.1407 12.1407 12.5980 12.5980 k = 0.5000-0.1221 0.5260 ( 1736 PWs) bands (ev): -28.0221 -28.0221 -10.9025 -10.9025 -9.8024 -9.8024 -9.7564 -9.7564 -5.0348 -5.0348 4.2459 4.2459 4.6704 4.6704 4.9245 4.9245 8.9711 8.9711 11.5953 11.5953 12.0067 12.0067 12.5815 12.5815 k = 0.5000-0.1110 0.5339 ( 1734 PWs) bands (ev): -28.0221 -28.0221 -10.9028 -10.9028 -9.8015 -9.8015 -9.7589 -9.7589 -5.0262 -5.0262 4.2575 4.2575 4.6318 4.6318 4.8843 4.8843 9.0859 9.0859 11.6191 11.6191 11.8692 11.8692 12.5590 12.5590 k = 0.5000-0.0999 0.5417 ( 1742 PWs) bands (ev): -28.0221 -28.0221 -10.9032 -10.9032 -9.8005 -9.8005 -9.7615 -9.7615 -5.0180 -5.0180 4.2691 4.2691 4.5966 4.5966 4.8450 4.8450 9.2047 9.2047 11.6408 11.6408 11.7301 11.7301 12.5346 12.5346 k = 0.5000-0.0888 0.5496 ( 1742 PWs) bands (ev): -28.0221 -28.0221 -10.9035 -10.9035 -9.7994 -9.7994 -9.7640 -9.7640 -5.0104 -5.0104 4.2803 4.2803 4.5656 4.5656 4.8068 4.8068 9.3273 9.3273 11.5819 11.5819 11.6682 11.6682 12.5098 12.5098 k = 0.5000-0.0777 0.5574 ( 1742 PWs) bands (ev): -28.0221 -28.0221 -10.9038 -10.9038 -9.7982 -9.7982 -9.7665 -9.7665 -5.0033 -5.0033 4.2904 4.2904 4.5400 4.5400 4.7698 4.7698 9.4534 9.4534 11.4387 11.4387 11.6876 11.6876 12.4856 12.4856 k = 0.5000-0.0666 0.5653 ( 1742 PWs) bands (ev): -28.0221 -28.0221 -10.9040 -10.9040 -9.7970 -9.7970 -9.7689 -9.7689 -4.9969 -4.9969 4.2987 4.2987 4.5208 4.5208 4.7342 4.7342 9.5827 9.5827 11.2930 11.2930 11.7070 11.7070 12.4627 12.4627 k = 0.5000-0.0555 0.5731 ( 1746 PWs) bands (ev): -28.0221 -28.0221 -10.9042 -10.9042 -9.7957 -9.7957 -9.7713 -9.7713 -4.9913 -4.9913 4.3043 4.3043 4.5092 4.5092 4.7000 4.7000 9.7150 9.7150 11.1463 11.1463 11.7247 11.7247 12.4417 12.4417 k = 0.5000-0.0444 0.5810 ( 1748 PWs) bands (ev): -28.0221 -28.0221 -10.9044 -10.9044 -9.7944 -9.7944 -9.7734 -9.7734 -4.9866 -4.9866 4.3070 4.3070 4.5057 4.5057 4.6675 4.6675 9.8500 9.8500 10.9993 10.9993 11.7402 11.7402 12.4233 12.4233 k = 0.5000-0.0333 0.5888 ( 1750 PWs) bands (ev): -28.0221 -28.0221 -10.9046 -10.9046 -9.7931 -9.7931 -9.7754 -9.7754 -4.9829 -4.9829 4.3073 4.3073 4.5099 4.5099 4.6368 4.6368 9.9874 9.9874 10.8524 10.8524 11.7531 11.7531 12.4081 12.4081 k = 0.5000-0.0222 0.5967 ( 1746 PWs) bands (ev): -28.0221 -28.0221 -10.9047 -10.9047 -9.7920 -9.7920 -9.7770 -9.7770 -4.9802 -4.9802 4.3062 4.3062 4.5209 4.5209 4.6080 4.6080 10.1267 10.1267 10.7063 10.7063 11.7627 11.7627 12.3967 12.3967 k = 0.5000-0.0111 0.6045 ( 1744 PWs) bands (ev): -28.0221 -28.0221 -10.9048 -10.9048 -9.7912 -9.7912 -9.7781 -9.7781 -4.9786 -4.9786 4.3050 4.3050 4.5371 4.5371 4.5816 4.5816 10.2668 10.2668 10.5620 10.5620 11.7687 11.7687 12.3896 12.3896 k = 0.5000-0.0000 0.6124 ( 1744 PWs) bands (ev): -28.0221 -28.0221 -10.9048 -10.9048 -9.7909 -9.7909 -9.7786 -9.7786 -4.9780 -4.9780 4.3045 4.3045 4.5552 4.5552 4.5602 4.5602 10.3822 10.3822 10.4452 10.4452 11.7707 11.7707 12.3873 12.3873 k = 0.5000-0.0000 0.6124 ( 1744 PWs) bands (ev): -28.0221 -28.0221 -10.9048 -10.9048 -9.7909 -9.7909 -9.7786 -9.7786 -4.9780 -4.9780 4.3045 4.3045 4.5552 4.5552 4.5602 4.5602 10.3822 10.3822 10.4452 10.4452 11.7707 11.7707 12.3873 12.3873 k = 0.4931 0.0120 0.6124 ( 1744 PWs) bands (ev): -28.0221 -28.0221 -10.9048 -10.9048 -9.7916 -9.7916 -9.7778 -9.7778 -4.9781 -4.9781 4.3024 4.3024 4.5370 4.5370 4.5815 4.5815 10.3056 10.3056 10.5233 10.5233 11.7723 11.7723 12.3890 12.3890 k = 0.4861 0.0241 0.6124 ( 1746 PWs) bands (ev): -28.0221 -28.0221 -10.9047 -10.9047 -9.7933 -9.7933 -9.7759 -9.7759 -4.9784 -4.9784 4.2972 4.2972 4.5175 4.5175 4.6093 4.6093 10.2064 10.2064 10.6273 10.6273 11.7777 11.7777 12.3937 12.3937 k = 0.4792 0.0361 0.6124 ( 1743 PWs) bands (ev): -28.0221 -28.0221 -10.9047 -10.9047 -9.7955 -9.7955 -9.7734 -9.7734 -4.9787 -4.9787 4.2900 4.2900 4.4991 4.4991 4.6399 4.6399 10.1081 10.1081 10.7340 10.7340 11.7877 11.7877 12.4004 12.4004 k = 0.4722 0.0481 0.6124 ( 1744 PWs) bands (ev): -28.0221 -28.0221 -10.9047 -10.9047 -9.7978 -9.7978 -9.7707 -9.7707 -4.9792 -4.9792 4.2817 4.2817 4.4816 4.4816 4.6723 4.6723 10.0121 10.0121 10.8422 10.8422 11.8029 11.8029 12.4086 12.4086 k = 0.4653 0.0601 0.6124 ( 1741 PWs) bands (ev): -28.0221 -28.0221 -10.9046 -10.9046 -9.8002 -9.8002 -9.7678 -9.7678 -4.9798 -4.9798 4.2728 4.2728 4.4653 4.4653 4.7054 4.7054 9.9194 9.9194 10.9513 10.9513 11.8234 11.8234 12.4179 12.4179 k = 0.4583 0.0722 0.6124 ( 1741 PWs) bands (ev): -28.0222 -28.0222 -10.9045 -10.9045 -9.8024 -9.8024 -9.7650 -9.7650 -4.9805 -4.9805 4.2639 4.2639 4.4501 4.4501 4.7387 4.7387 9.8305 9.8305 11.0611 11.0611 11.8494 11.8494 12.4281 12.4281 k = 0.4514 0.0842 0.6124 ( 1747 PWs) bands (ev): -28.0222 -28.0222 -10.9045 -10.9045 -9.8046 -9.8046 -9.7622 -9.7622 -4.9812 -4.9812 4.2551 4.2551 4.4360 4.4360 4.7715 4.7715 9.7460 9.7460 11.1712 11.1712 11.8808 11.8808 12.4390 12.4390 k = 0.4444 0.0962 0.6124 ( 1741 PWs) bands (ev): -28.0222 -28.0222 -10.9044 -10.9044 -9.8067 -9.8067 -9.7596 -9.7596 -4.9819 -4.9819 4.2467 4.2467 4.4230 4.4230 4.8035 4.8035 9.6665 9.6665 11.2814 11.2814 11.9173 11.9173 12.4508 12.4508 k = 0.4375 0.1083 0.6124 ( 1737 PWs) bands (ev): -28.0222 -28.0222 -10.9044 -10.9044 -9.8086 -9.8086 -9.7571 -9.7571 -4.9826 -4.9826 4.2389 4.2389 4.4112 4.4112 4.8341 4.8341 9.5924 9.5924 11.3912 11.3912 11.9583 11.9583 12.4638 12.4638 k = 0.4306 0.1203 0.6124 ( 1735 PWs) bands (ev): -28.0223 -28.0223 -10.9043 -10.9043 -9.8103 -9.8103 -9.7548 -9.7548 -4.9834 -4.9834 4.2316 4.2316 4.4006 4.4006 4.8629 4.8629 9.5243 9.5243 11.5003 11.5003 12.0030 12.0030 12.4786 12.4786 k = 0.4236 0.1323 0.6124 ( 1737 PWs) bands (ev): -28.0223 -28.0223 -10.9043 -10.9043 -9.8119 -9.8119 -9.7526 -9.7526 -4.9840 -4.9840 4.2250 4.2250 4.3912 4.3912 4.8894 4.8894 9.4629 9.4629 11.6080 11.6080 12.0503 12.0503 12.4962 12.4962 k = 0.4167 0.1443 0.6124 ( 1730 PWs) bands (ev): -28.0223 -28.0223 -10.9042 -10.9042 -9.8132 -9.8132 -9.7508 -9.7508 -4.9847 -4.9847 4.2193 4.2193 4.3830 4.3830 4.9134 4.9134 9.4084 9.4084 11.7136 11.7136 12.0982 12.0982 12.5179 12.5179 k = 0.4097 0.1564 0.6124 ( 1736 PWs) bands (ev): -28.0223 -28.0223 -10.9042 -10.9042 -9.8144 -9.8144 -9.7491 -9.7491 -4.9852 -4.9852 4.2143 4.2143 4.3761 4.3761 4.9344 4.9344 9.3615 9.3615 11.8161 11.8161 12.1445 12.1445 12.5458 12.5458 k = 0.4028 0.1684 0.6124 ( 1734 PWs) bands (ev): -28.0224 -28.0224 -10.9042 -10.9042 -9.8154 -9.8154 -9.7478 -9.7478 -4.9857 -4.9857 4.2102 4.2102 4.3704 4.3704 4.9520 4.9520 9.3224 9.3224 11.9139 11.9139 12.1863 12.1863 12.5821 12.5821 k = 0.3958 0.1804 0.6124 ( 1732 PWs) bands (ev): -28.0224 -28.0224 -10.9041 -10.9041 -9.8161 -9.8161 -9.7467 -9.7467 -4.9861 -4.9861 4.2069 4.2069 4.3659 4.3659 4.9661 4.9661 9.2917 9.2917 12.0042 12.0042 12.2210 12.2210 12.6278 12.6278 k = 0.3889 0.1925 0.6124 ( 1734 PWs) bands (ev): -28.0224 -28.0224 -10.9041 -10.9041 -9.8167 -9.8167 -9.7459 -9.7459 -4.9864 -4.9864 4.2046 4.2046 4.3627 4.3627 4.9763 4.9763 9.2695 9.2695 12.0819 12.0819 12.2472 12.2472 12.6579 12.6579 k = 0.3819 0.2045 0.6124 ( 1736 PWs) bands (ev): -28.0224 -28.0224 -10.9041 -10.9041 -9.8170 -9.8170 -9.7454 -9.7454 -4.9865 -4.9865 4.2032 4.2032 4.3608 4.3608 4.9825 4.9825 9.2561 9.2561 12.1375 12.1375 12.2642 12.2642 12.6193 12.6193 k = 0.3750 0.2165 0.6124 ( 1738 PWs) bands (ev): -28.0224 -28.0224 -10.9041 -10.9041 -9.8171 -9.8171 -9.7453 -9.7453 -4.9866 -4.9866 4.2027 4.2027 4.3602 4.3602 4.9846 4.9846 9.2516 9.2516 12.1582 12.1582 12.2705 12.2705 12.6015 12.6015 k = 0.3750 0.2165 0.6124 ( 1738 PWs) bands (ev): -28.0224 -28.0224 -10.9041 -10.9041 -9.8171 -9.8171 -9.7453 -9.7453 -4.9866 -4.9866 4.2027 4.2027 4.3602 4.3602 4.9846 4.9846 9.2516 9.2516 12.1582 12.1582 12.2705 12.2705 12.6015 12.6015 k = 0.3681 0.2125 0.6010 ( 1738 PWs) bands (ev): -28.0225 -28.0225 -10.9044 -10.9044 -9.8191 -9.8191 -9.7442 -9.7442 -4.9754 -4.9754 4.1563 4.1563 4.3591 4.3591 4.9619 4.9619 9.3672 9.3672 12.0746 12.0746 12.2473 12.2473 12.5381 12.5381 k = 0.3611 0.2085 0.5897 ( 1738 PWs) bands (ev): -28.0225 -28.0225 -10.9047 -10.9047 -9.8212 -9.8212 -9.7429 -9.7429 -4.9644 -4.9644 4.1029 4.1029 4.3683 4.3683 4.9401 4.9401 9.4860 9.4860 11.9882 11.9882 12.2137 12.2137 12.4717 12.4717 k = 0.3542 0.2045 0.5784 ( 1742 PWs) bands (ev): -28.0226 -28.0226 -10.9049 -10.9049 -9.8232 -9.8232 -9.7413 -9.7413 -4.9540 -4.9540 4.0480 4.0480 4.3826 4.3826 4.9195 4.9195 9.6081 9.6081 11.9009 11.9009 12.1731 12.1731 12.4031 12.4031 k = 0.3472 0.2005 0.5670 ( 1750 PWs) bands (ev): -28.0227 -28.0227 -10.9051 -10.9051 -9.8252 -9.8252 -9.7395 -9.7395 -4.9440 -4.9440 3.9941 3.9941 4.3997 4.3997 4.9002 4.9002 9.7331 9.7331 11.8134 11.8134 12.1278 12.1278 12.3328 12.3328 k = 0.3403 0.1965 0.5557 ( 1758 PWs) bands (ev): -28.0229 -28.0229 -10.9052 -10.9052 -9.8271 -9.8271 -9.7375 -9.7375 -4.9347 -4.9347 3.9425 3.9425 4.4188 4.4188 4.8824 4.8824 9.8609 9.8609 11.7261 11.7261 12.0793 12.0793 12.2611 12.2611 k = 0.3333 0.1925 0.5443 ( 1756 PWs) bands (ev): -28.0230 -28.0230 -10.9051 -10.9051 -9.8289 -9.8289 -9.7354 -9.7354 -4.9262 -4.9262 3.8938 3.8938 4.4393 4.4393 4.8663 4.8663 9.9913 9.9913 11.6393 11.6393 12.0285 12.0285 12.1881 12.1881 k = 0.3264 0.1884 0.5330 ( 1756 PWs) bands (ev): -28.0231 -28.0231 -10.9050 -10.9050 -9.8305 -9.8305 -9.7331 -9.7331 -4.9186 -4.9186 3.8485 3.8485 4.4610 4.4610 4.8520 4.8520 10.1240 10.1240 11.5532 11.5532 11.9761 11.9761 12.1143 12.1143 k = 0.3194 0.1844 0.5217 ( 1750 PWs) bands (ev): -28.0233 -28.0233 -10.9048 -10.9048 -9.8318 -9.8318 -9.7307 -9.7307 -4.9119 -4.9119 3.8070 3.8070 4.4836 4.4836 4.8398 4.8398 10.2583 10.2583 11.4681 11.4681 11.9227 11.9227 12.0398 12.0398 k = 0.3125 0.1804 0.5103 ( 1756 PWs) bands (ev): -28.0235 -28.0235 -10.9044 -10.9044 -9.8329 -9.8329 -9.7282 -9.7282 -4.9063 -4.9063 3.7694 3.7694 4.5071 4.5071 4.8297 4.8297 10.3938 10.3938 11.3841 11.3841 11.8688 11.8688 11.9649 11.9649 k = 0.3056 0.1764 0.4990 ( 1748 PWs) bands (ev): -28.0237 -28.0237 -10.9040 -10.9040 -9.8337 -9.8337 -9.7257 -9.7257 -4.9018 -4.9018 3.7361 3.7361 4.5312 4.5312 4.8221 4.8221 10.5295 10.5295 11.3014 11.3014 11.8150 11.8150 11.8903 11.8903 k = 0.2986 0.1724 0.4876 ( 1740 PWs) bands (ev): -28.0239 -28.0239 -10.9033 -10.9033 -9.8342 -9.8342 -9.7231 -9.7231 -4.8986 -4.8986 3.7072 3.7072 4.5557 4.5557 4.8173 4.8173 10.6638 10.6638 11.2203 11.2203 11.7617 11.7617 11.8168 11.8168 k = 0.2917 0.1684 0.4763 ( 1742 PWs) bands (ev): -28.0241 -28.0241 -10.9026 -10.9026 -9.8344 -9.8344 -9.7205 -9.7205 -4.8967 -4.8967 3.6829 3.6829 4.5803 4.5803 4.8154 4.8154 10.7940 10.7940 11.1415 11.1415 11.7075 11.7075 11.7481 11.7481 k = 0.2847 0.1644 0.4649 ( 1742 PWs) bands (ev): -28.0244 -28.0244 -10.9016 -10.9016 -9.8342 -9.8342 -9.7178 -9.7178 -4.8961 -4.8961 3.6633 3.6633 4.6048 4.6048 4.8168 4.8168 10.9133 10.9133 11.0679 11.0679 11.6458 11.6458 11.6946 11.6946 k = 0.2778 0.1604 0.4536 ( 1742 PWs) bands (ev): -28.0246 -28.0246 -10.9005 -10.9005 -9.8337 -9.8337 -9.7151 -9.7151 -4.8969 -4.8969 3.6484 3.6484 4.6287 4.6287 4.8220 4.8220 10.9639 10.9639 11.0503 11.0503 11.5756 11.5756 11.6640 11.6640 k = 0.2708 0.1564 0.4423 ( 1754 PWs) bands (ev): -28.0249 -28.0249 -10.8993 -10.8993 -9.8328 -9.8328 -9.7125 -9.7125 -4.8991 -4.8991 3.6386 3.6386 4.6518 4.6518 4.8312 4.8312 10.9016 10.9016 11.1209 11.1209 11.5027 11.5027 11.6623 11.6623 k = 0.2639 0.1524 0.4309 ( 1746 PWs) bands (ev): -28.0252 -28.0252 -10.8978 -10.8978 -9.8315 -9.8315 -9.7098 -9.7098 -4.9028 -4.9028 3.6336 3.6336 4.6738 4.6738 4.8448 4.8448 10.8307 10.8307 11.1628 11.1628 11.4293 11.4293 11.6991 11.6991 k = 0.2569 0.1483 0.4196 ( 1746 PWs) bands (ev): -28.0255 -28.0255 -10.8962 -10.8962 -9.8298 -9.8298 -9.7072 -9.7072 -4.9080 -4.9080 3.6337 3.6337 4.6947 4.6947 4.8627 4.8627 10.7605 10.7605 11.1657 11.1657 11.3563 11.3563 11.7737 11.7737 k = 0.2500 0.1443 0.4082 ( 1742 PWs) bands (ev): -28.0258 -28.0258 -10.8944 -10.8944 -9.8278 -9.8278 -9.7046 -9.7046 -4.9147 -4.9147 3.6389 3.6389 4.7146 4.7146 4.8848 4.8848 10.6920 10.6920 11.1406 11.1406 11.2840 11.2840 11.8728 11.8728 k = 0.2431 0.1403 0.3969 ( 1746 PWs) bands (ev): -28.0262 -28.0262 -10.8924 -10.8924 -9.8253 -9.8253 -9.7020 -9.7020 -4.9228 -4.9228 3.6491 3.6491 4.7341 4.7341 4.9105 4.9105 10.6256 10.6256 11.0993 11.0993 11.2126 11.2126 11.9825 11.9825 k = 0.2361 0.1363 0.3856 ( 1746 PWs) bands (ev): -28.0265 -28.0265 -10.8903 -10.8903 -9.8225 -9.8225 -9.6995 -9.6995 -4.9324 -4.9324 3.6644 3.6644 4.7536 4.7536 4.9392 4.9392 10.5614 10.5614 11.0489 11.0489 11.1423 11.1423 12.0931 12.0931 k = 0.2292 0.1323 0.3742 ( 1738 PWs) bands (ev): -28.0269 -28.0269 -10.8880 -10.8880 -9.8193 -9.8193 -9.6971 -9.6971 -4.9433 -4.9433 3.6848 3.6848 4.7737 4.7737 4.9705 4.9705 10.4996 10.4996 10.9931 10.9931 11.0731 11.0731 12.1977 12.1977 k = 0.2222 0.1283 0.3629 ( 1748 PWs) bands (ev): -28.0273 -28.0273 -10.8855 -10.8855 -9.8158 -9.8158 -9.6946 -9.6946 -4.9556 -4.9556 3.7102 3.7102 4.7947 4.7947 5.0038 5.0038 10.4402 10.4402 10.9340 10.9340 11.0051 11.0051 12.2716 12.2716 k = 0.2153 0.1243 0.3515 ( 1748 PWs) bands (ev): -28.0277 -28.0277 -10.8829 -10.8829 -9.8119 -9.8119 -9.6923 -9.6923 -4.9692 -4.9692 3.7404 3.7404 4.8171 4.8171 5.0386 5.0386 10.3834 10.3834 10.8726 10.8726 10.9384 10.9384 12.1765 12.1765 k = 0.2083 0.1203 0.3402 ( 1740 PWs) bands (ev): -28.0281 -28.0281 -10.8801 -10.8801 -9.8076 -9.8076 -9.6900 -9.6900 -4.9841 -4.9841 3.7756 3.7756 4.8409 4.8409 5.0748 5.0748 10.3291 10.3291 10.8096 10.8096 10.8730 10.8730 12.0553 12.0553 k = 0.2014 0.1163 0.3289 ( 1744 PWs) bands (ev): -28.0285 -28.0285 -10.8772 -10.8772 -9.8030 -9.8030 -9.6878 -9.6878 -5.0001 -5.0001 3.8156 3.8156 4.8664 4.8664 5.1120 5.1120 10.2776 10.2776 10.7454 10.7454 10.8091 10.8091 11.9353 11.9353 k = 0.1944 0.1123 0.3175 ( 1742 PWs) bands (ev): -28.0289 -28.0289 -10.8742 -10.8742 -9.7981 -9.7981 -9.6857 -9.6857 -5.0172 -5.0172 3.8602 3.8602 4.8936 4.8936 5.1500 5.1500 10.2288 10.2288 10.6802 10.6802 10.7467 10.7467 11.8181 11.8181 k = 0.1875 0.1083 0.3062 ( 1747 PWs) bands (ev): -28.0293 -28.0293 -10.8711 -10.8711 -9.7928 -9.7928 -9.6836 -9.6836 -5.0352 -5.0352 3.9094 3.9094 4.9226 4.9226 5.1886 5.1886 10.1828 10.1828 10.6140 10.6140 10.6859 10.6859 11.7042 11.7042 k = 0.1806 0.1042 0.2948 ( 1743 PWs) bands (ev): -28.0298 -28.0298 -10.8679 -10.8679 -9.7873 -9.7873 -9.6817 -9.6817 -5.0541 -5.0541 3.9630 3.9630 4.9533 4.9533 5.2277 5.2277 10.1397 10.1397 10.5470 10.5470 10.6269 10.6269 11.5940 11.5940 k = 0.1736 0.1002 0.2835 ( 1747 PWs) bands (ev): -28.0302 -28.0302 -10.8646 -10.8646 -9.7815 -9.7815 -9.6798 -9.6798 -5.0738 -5.0738 4.0208 4.0208 4.9858 4.9858 5.2670 5.2670 10.0995 10.0995 10.4789 10.4789 10.5696 10.5696 11.4876 11.4876 k = 0.1667 0.0962 0.2722 ( 1743 PWs) bands (ev): -28.0307 -28.0307 -10.8612 -10.8612 -9.7755 -9.7755 -9.6779 -9.6779 -5.0941 -5.0941 4.0827 4.0827 5.0199 5.0199 5.3065 5.3065 10.0621 10.0621 10.4100 10.4100 10.5143 10.5143 11.3852 11.3852 k = 0.1597 0.0922 0.2608 ( 1747 PWs) bands (ev): -28.0311 -28.0311 -10.8578 -10.8578 -9.7693 -9.7693 -9.6762 -9.6762 -5.1149 -5.1149 4.1485 4.1485 5.0556 5.0556 5.3460 5.3460 10.0277 10.0277 10.3402 10.3402 10.4610 10.4610 11.2868 11.2868 k = 0.1528 0.0882 0.2495 ( 1751 PWs) bands (ev): -28.0315 -28.0315 -10.8544 -10.8544 -9.7629 -9.7629 -9.6746 -9.6746 -5.1361 -5.1361 4.2179 4.2179 5.0928 5.0928 5.3854 5.3854 9.9962 9.9962 10.2697 10.2697 10.4097 10.4097 11.1922 11.1922 k = 0.1458 0.0842 0.2381 ( 1755 PWs) bands (ev): -28.0320 -28.0320 -10.8510 -10.8510 -9.7564 -9.7564 -9.6730 -9.6730 -5.1576 -5.1576 4.2907 4.2907 5.1314 5.1314 5.4246 5.4246 9.9677 9.9677 10.1984 10.1984 10.3604 10.3604 11.1012 11.1012 k = 0.1389 0.0802 0.2268 ( 1755 PWs) bands (ev): -28.0324 -28.0324 -10.8476 -10.8476 -9.7498 -9.7498 -9.6715 -9.6715 -5.1792 -5.1792 4.3667 4.3667 5.1712 5.1712 5.4634 5.4634 9.9420 9.9420 10.1264 10.1264 10.3132 10.3132 11.0136 11.0136 k = 0.1319 0.0762 0.2155 ( 1753 PWs) bands (ev): -28.0328 -28.0328 -10.8442 -10.8442 -9.7430 -9.7430 -9.6701 -9.6701 -5.2009 -5.2009 4.4454 4.4454 5.2121 5.2121 5.5017 5.5017 9.9189 9.9189 10.0541 10.0541 10.2682 10.2682 10.9289 10.9289 k = 0.1250 0.0722 0.2041 ( 1755 PWs) bands (ev): -28.0332 -28.0332 -10.8409 -10.8409 -9.7363 -9.7363 -9.6688 -9.6688 -5.2224 -5.2224 4.5265 4.5265 5.2540 5.2540 5.5394 5.5394 9.8981 9.8981 9.9818 9.9818 10.2253 10.2253 10.8465 10.8465 k = 0.1181 0.0682 0.1928 ( 1753 PWs) bands (ev): -28.0336 -28.0336 -10.8376 -10.8376 -9.7296 -9.7296 -9.6676 -9.6676 -5.2437 -5.2437 4.6096 4.6096 5.2966 5.2966 5.5765 5.5765 9.8766 9.8766 9.9126 9.9126 10.1845 10.1845 10.7659 10.7659 k = 0.1111 0.0642 0.1814 ( 1753 PWs) bands (ev): -28.0340 -28.0340 -10.8345 -10.8345 -9.7229 -9.7229 -9.6664 -9.6664 -5.2645 -5.2645 4.6943 4.6943 5.3399 5.3399 5.6127 5.6127 9.8264 9.8264 9.8741 9.8741 10.1460 10.1460 10.6864 10.6864 k = 0.1042 0.0601 0.1701 ( 1757 PWs) bands (ev): -28.0344 -28.0344 -10.8314 -10.8314 -9.7163 -9.7163 -9.6653 -9.6653 -5.2849 -5.2849 4.7798 4.7798 5.3836 5.3836 5.6480 5.6480 9.7545 9.7545 9.8595 9.8595 10.1097 10.1097 10.6075 10.6075 k = 0.0972 0.0561 0.1588 ( 1753 PWs) bands (ev): -28.0348 -28.0348 -10.8284 -10.8284 -9.7098 -9.7098 -9.6643 -9.6643 -5.3046 -5.3046 4.8657 4.8657 5.4277 5.4277 5.6823 5.6823 9.6801 9.6801 9.8492 9.8492 10.0756 10.0756 10.5289 10.5289 k = 0.0903 0.0521 0.1474 ( 1755 PWs) bands (ev): -28.0351 -28.0351 -10.8256 -10.8256 -9.7035 -9.7035 -9.6634 -9.6634 -5.3236 -5.3236 4.9509 4.9509 5.4722 5.4722 5.7154 5.7154 9.6048 9.6048 9.8416 9.8416 10.0439 10.0439 10.4506 10.4506 k = 0.0833 0.0481 0.1361 ( 1759 PWs) bands (ev): -28.0354 -28.0354 -10.8230 -10.8230 -9.6975 -9.6975 -9.6626 -9.6626 -5.3417 -5.3417 5.0347 5.0347 5.5170 5.5170 5.7474 5.7474 9.5287 9.5287 9.8362 9.8362 10.0143 10.0143 10.3730 10.3730 k = 0.0764 0.0441 0.1247 ( 1763 PWs) bands (ev): -28.0357 -28.0357 -10.8205 -10.8205 -9.6917 -9.6917 -9.6618 -9.6618 -5.3588 -5.3588 5.1158 5.1158 5.5623 5.5623 5.7780 5.7780 9.4522 9.4522 9.8326 9.8326 9.9871 9.9871 10.2971 10.2971 k = 0.0694 0.0401 0.1134 ( 1757 PWs) bands (ev): -28.0360 -28.0360 -10.8182 -10.8182 -9.6863 -9.6863 -9.6611 -9.6611 -5.3748 -5.3748 5.1929 5.1929 5.6081 5.6081 5.8071 5.8071 9.3755 9.3755 9.8306 9.8306 9.9622 9.9622 10.2239 10.2239 k = 0.0625 0.0361 0.1021 ( 1759 PWs) bands (ev): -28.0363 -28.0363 -10.8160 -10.8160 -9.6812 -9.6812 -9.6605 -9.6605 -5.3896 -5.3896 5.2646 5.2646 5.6546 5.6546 5.8345 5.8345 9.2991 9.2991 9.8298 9.8298 9.9397 9.9397 10.1549 10.1549 k = 0.0556 0.0321 0.0907 ( 1763 PWs) bands (ev): -28.0365 -28.0365 -10.8141 -10.8141 -9.6766 -9.6766 -9.6599 -9.6599 -5.4031 -5.4031 5.3296 5.3296 5.7020 5.7020 5.8601 5.8601 9.2239 9.2239 9.8301 9.8301 9.9195 9.9195 10.0913 10.0913 k = 0.0486 0.0281 0.0794 ( 1763 PWs) bands (ev): -28.0367 -28.0367 -10.8123 -10.8123 -9.6723 -9.6723 -9.6594 -9.6594 -5.4152 -5.4152 5.3867 5.3867 5.7498 5.7498 5.8836 5.8836 9.1512 9.1512 9.8311 9.8311 9.9016 9.9016 10.0341 10.0341 k = 0.0417 0.0241 0.0680 ( 1767 PWs) bands (ev): -28.0369 -28.0369 -10.8108 -10.8108 -9.6686 -9.6686 -9.6590 -9.6590 -5.4259 -5.4259 5.4352 5.4352 5.7971 5.7971 5.9047 5.9047 9.0824 9.0824 9.8325 9.8325 9.8861 9.8861 9.9841 9.9841 k = 0.0347 0.0200 0.0567 ( 1771 PWs) bands (ev): -28.0371 -28.0371 -10.8095 -10.8095 -9.6654 -9.6654 -9.6587 -9.6587 -5.4351 -5.4351 5.4750 5.4750 5.8424 5.8424 5.9232 5.9232 9.0194 9.0194 9.8340 9.8340 9.8730 9.8730 9.9418 9.9418 k = 0.0278 0.0160 0.0454 ( 1775 PWs) bands (ev): -28.0372 -28.0372 -10.8085 -10.8085 -9.6627 -9.6627 -9.6584 -9.6584 -5.4426 -5.4426 5.5065 5.5065 5.8836 5.8836 5.9389 5.9389 8.9641 8.9641 9.8352 9.8352 9.8620 9.8620 9.9078 9.9078 k = 0.0208 0.0120 0.0340 ( 1791 PWs) bands (ev): -28.0373 -28.0373 -10.8076 -10.8076 -9.6606 -9.6606 -9.6582 -9.6582 -5.4486 -5.4486 5.5302 5.5302 5.9186 5.9186 5.9513 5.9513 8.9185 8.9185 9.8357 9.8357 9.8527 9.8527 9.8826 9.8826 k = 0.0139 0.0080 0.0227 ( 1791 PWs) bands (ev): -28.0374 -28.0374 -10.8070 -10.8070 -9.6591 -9.6591 -9.6580 -9.6580 -5.4529 -5.4529 5.5467 5.5467 5.9454 5.9454 5.9604 5.9604 8.8844 8.8844 9.8355 9.8355 9.8442 9.8442 9.8673 9.8673 k = 0.0069 0.0040 0.0113 ( 1803 PWs) bands (ev): -28.0374 -28.0374 -10.8067 -10.8067 -9.6582 -9.6582 -9.6579 -9.6579 -5.4554 -5.4554 5.5564 5.5564 5.9621 5.9621 5.9660 5.9660 8.8633 8.8633 9.8349 9.8349 9.8373 9.8373 9.8606 9.8606 k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -28.0375 -28.0375 -10.8066 -10.8066 -9.6579 -9.6579 -9.6579 -9.6579 -5.4563 -5.4563 5.5596 5.5596 5.9678 5.9678 5.9678 5.9678 8.8561 8.8561 9.8346 9.8346 9.8346 9.8346 9.8588 9.8588 k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -28.0375 -28.0375 -10.8066 -10.8066 -9.6579 -9.6579 -9.6579 -9.6579 -5.4563 -5.4563 5.5596 5.5596 5.9678 5.9678 5.9678 5.9678 8.8561 8.8561 9.8346 9.8346 9.8346 9.8346 9.8588 9.8588 k = 0.0114 0.0066 0.0046 ( 1807 PWs) bands (ev): -28.0374 -28.0374 -10.8067 -10.8067 -9.6582 -9.6582 -9.6579 -9.6579 -5.4554 -5.4554 5.5564 5.5564 5.9624 5.9624 5.9657 5.9657 8.8633 8.8633 9.8356 9.8356 9.8367 9.8367 9.8605 9.8605 k = 0.0227 0.0131 0.0093 ( 1795 PWs) bands (ev): -28.0374 -28.0374 -10.8070 -10.8070 -9.6591 -9.6591 -9.6580 -9.6580 -5.4528 -5.4528 5.5467 5.5467 5.9463 5.9463 5.9593 5.9593 8.8845 8.8845 9.8384 9.8384 9.8431 9.8431 9.8656 9.8656 k = 0.0341 0.0197 0.0139 ( 1795 PWs) bands (ev): -28.0373 -28.0373 -10.8076 -10.8076 -9.6607 -9.6607 -9.6581 -9.6581 -5.4485 -5.4485 5.5304 5.5304 5.9205 5.9205 5.9488 5.9488 8.9189 8.9189 9.8430 9.8430 9.8537 9.8537 9.8746 9.8746 k = 0.0455 0.0262 0.0186 ( 1780 PWs) bands (ev): -28.0372 -28.0372 -10.8085 -10.8085 -9.6629 -9.6629 -9.6582 -9.6582 -5.4426 -5.4426 5.5070 5.5070 5.8864 5.8864 5.9343 5.9343 8.9651 8.9651 9.8494 9.8494 9.8685 9.8685 9.8879 9.8879 k = 0.0568 0.0328 0.0232 ( 1774 PWs) bands (ev): -28.0371 -28.0371 -10.8096 -10.8096 -9.6657 -9.6657 -9.6584 -9.6584 -5.4349 -5.4349 5.4763 5.4763 5.8458 5.8458 5.9159 5.9159 9.0212 9.0212 9.8583 9.8583 9.8873 9.8873 9.9053 9.9053 k = 0.0682 0.0394 0.0278 ( 1768 PWs) bands (ev): -28.0369 -28.0369 -10.8109 -10.8109 -9.6691 -9.6691 -9.6586 -9.6586 -5.4257 -5.4257 5.4377 5.4377 5.8008 5.8008 5.8940 5.8940 9.0850 9.0850 9.8708 9.8708 9.9099 9.9099 9.9268 9.9268 k = 0.0795 0.0459 0.0325 ( 1768 PWs) bands (ev): -28.0367 -28.0367 -10.8124 -10.8124 -9.6730 -9.6730 -9.6589 -9.6589 -5.4149 -5.4149 5.3909 5.3909 5.7532 5.7532 5.8688 5.8688 9.1536 9.1536 9.8885 9.8885 9.9363 9.9363 9.9522 9.9522 k = 0.0909 0.0525 0.0371 ( 1771 PWs) bands (ev): -28.0365 -28.0365 -10.8141 -10.8141 -9.6774 -9.6774 -9.6592 -9.6592 -5.4025 -5.4025 5.3358 5.3358 5.7047 5.7047 5.8405 5.8405 9.2242 9.2242 9.9133 9.9133 9.9663 9.9663 9.9814 9.9814 k = 0.1023 0.0590 0.0418 ( 1765 PWs) bands (ev): -28.0363 -28.0363 -10.8161 -10.8161 -9.6824 -9.6824 -9.6595 -9.6595 -5.3887 -5.3887 5.2728 5.2728 5.6565 5.6565 5.8096 5.8096 9.2933 9.2933 9.9474 9.9474 9.9998 9.9998 10.0145 10.0145 k = 0.1136 0.0656 0.0464 ( 1762 PWs) bands (ev): -28.0360 -28.0360 -10.8183 -10.8183 -9.6877 -9.6877 -9.6599 -9.6599 -5.3736 -5.3736 5.2026 5.2026 5.6091 5.6091 5.7763 5.7763 9.3575 9.3575 9.9930 9.9930 10.0367 10.0367 10.0517 10.0517 k = 0.1250 0.0722 0.0510 ( 1762 PWs) bands (ev): -28.0357 -28.0357 -10.8206 -10.8206 -9.6935 -9.6935 -9.6603 -9.6603 -5.3571 -5.3571 5.1262 5.1262 5.5628 5.5628 5.7409 5.7409 9.4141 9.4141 10.0504 10.0504 10.0769 10.0769 10.0944 10.0944 k = 0.1364 0.0787 0.0557 ( 1762 PWs) bands (ev): -28.0354 -28.0354 -10.8232 -10.8232 -9.6997 -9.6997 -9.6607 -9.6607 -5.3394 -5.3394 5.0449 5.0449 5.5174 5.5174 5.7038 5.7038 9.4620 9.4620 10.1129 10.1129 10.1203 10.1203 10.1500 10.1500 k = 0.1477 0.0853 0.0603 ( 1747 PWs) bands (ev): -28.0351 -28.0351 -10.8259 -10.8259 -9.7062 -9.7062 -9.6612 -9.6612 -5.3206 -5.3206 4.9599 4.9599 5.4728 5.4728 5.6653 5.6653 9.5013 9.5013 10.1669 10.1669 10.1675 10.1675 10.2303 10.2303 k = 0.1591 0.0919 0.0649 ( 1754 PWs) bands (ev): -28.0348 -28.0348 -10.8288 -10.8288 -9.7129 -9.7129 -9.6616 -9.6616 -5.3007 -5.3007 4.8722 4.8722 5.4288 5.4288 5.6257 5.6257 9.5337 9.5337 10.2164 10.2164 10.2190 10.2190 10.3285 10.3285 k = 0.1705 0.0984 0.0696 ( 1754 PWs) bands (ev): -28.0344 -28.0344 -10.8319 -10.8319 -9.7200 -9.7200 -9.6622 -9.6622 -5.2799 -5.2799 4.7827 4.7827 5.3853 5.3853 5.5852 5.5852 9.5610 9.5610 10.2690 10.2690 10.2719 10.2719 10.4375 10.4375 k = 0.1818 0.1050 0.0742 ( 1754 PWs) bands (ev): -28.0340 -28.0340 -10.8350 -10.8350 -9.7272 -9.7272 -9.6627 -9.6627 -5.2583 -5.2583 4.6923 4.6923 5.3424 5.3424 5.5442 5.5442 9.5851 9.5851 10.3245 10.3245 10.3272 10.3272 10.5539 10.5539 k = 0.1932 0.1115 0.0789 ( 1754 PWs) bands (ev): -28.0337 -28.0337 -10.8383 -10.8383 -9.7345 -9.7345 -9.6632 -9.6632 -5.2359 -5.2359 4.6015 4.6015 5.2999 5.2999 5.5028 5.5028 9.6074 9.6074 10.3829 10.3829 10.3852 10.3852 10.6754 10.6754 k = 0.2045 0.1181 0.0835 ( 1760 PWs) bands (ev): -28.0333 -28.0333 -10.8418 -10.8418 -9.7420 -9.7420 -9.6638 -9.6638 -5.2130 -5.2130 4.5110 4.5110 5.2579 5.2579 5.4614 5.4614 9.6290 9.6290 10.4441 10.4441 10.4459 10.4459 10.8002 10.8002 k = 0.2159 0.1247 0.0881 ( 1760 PWs) bands (ev): -28.0329 -28.0329 -10.8453 -10.8453 -9.7495 -9.7495 -9.6643 -9.6643 -5.1895 -5.1895 4.4212 4.4212 5.2166 5.2166 5.4202 5.4202 9.6508 9.6508 10.5081 10.5081 10.5094 10.5094 10.9266 10.9266 k = 0.2273 0.1312 0.0928 ( 1766 PWs) bands (ev): -28.0324 -28.0324 -10.8488 -10.8488 -9.7571 -9.7571 -9.6649 -9.6649 -5.1656 -5.1656 4.3325 4.3325 5.1760 5.1760 5.3792 5.3792 9.6735 9.6735 10.5748 10.5748 10.5755 10.5755 11.0535 11.0535 k = 0.2386 0.1378 0.0974 ( 1760 PWs) bands (ev): -28.0320 -28.0320 -10.8525 -10.8525 -9.7646 -9.7646 -9.6655 -9.6655 -5.1414 -5.1414 4.2454 4.2454 5.1361 5.1361 5.3389 5.3389 9.6975 9.6975 10.6441 10.6441 10.6443 10.6443 11.1794 11.1794 k = 0.2500 0.1443 0.1021 ( 1757 PWs) bands (ev): -28.0316 -28.0316 -10.8562 -10.8562 -9.7721 -9.7721 -9.6661 -9.6661 -5.1171 -5.1171 4.1600 4.1600 5.0972 5.0972 5.2992 5.2992 9.7232 9.7232 10.7156 10.7156 10.7160 10.7160 11.3030 11.3030 k = 0.2614 0.1509 0.1067 ( 1757 PWs) bands (ev): -28.0312 -28.0312 -10.8599 -10.8599 -9.7795 -9.7795 -9.6667 -9.6667 -5.0928 -5.0928 4.0768 4.0768 5.0593 5.0593 5.2604 5.2604 9.7508 9.7508 10.7894 10.7894 10.7903 10.7903 11.4232 11.4232 k = 0.2727 0.1575 0.1113 ( 1745 PWs) bands (ev): -28.0308 -28.0308 -10.8636 -10.8636 -9.7868 -9.7868 -9.6672 -9.6672 -5.0685 -5.0685 3.9959 3.9959 5.0224 5.0224 5.2227 5.2227 9.7806 9.7806 10.8656 10.8656 10.8670 10.8670 11.5384 11.5384 k = 0.2841 0.1640 0.1160 ( 1751 PWs) bands (ev): -28.0304 -28.0304 -10.8673 -10.8673 -9.7939 -9.7939 -9.6678 -9.6678 -5.0444 -5.0444 3.9176 3.9176 4.9868 4.9868 5.1860 5.1860 9.8126 9.8126 10.9440 10.9440 10.9458 10.9458 11.6473 11.6473 k = 0.2955 0.1706 0.1206 ( 1748 PWs) bands (ev): -28.0300 -28.0300 -10.8709 -10.8709 -9.8008 -9.8008 -9.6684 -9.6684 -5.0207 -5.0207 3.8421 3.8421 4.9525 4.9525 5.1507 5.1507 9.8470 9.8470 11.0244 11.0244 11.0267 11.0267 11.7483 11.7483 k = 0.3068 0.1771 0.1253 ( 1742 PWs) bands (ev): -28.0296 -28.0296 -10.8745 -10.8745 -9.8074 -9.8074 -9.6689 -9.6689 -4.9974 -4.9974 3.7697 3.7697 4.9195 4.9195 5.1167 5.1167 9.8836 9.8836 11.1069 11.1069 11.1095 11.1095 11.8398 11.8398 k = 0.3182 0.1837 0.1299 ( 1742 PWs) bands (ev): -28.0292 -28.0292 -10.8780 -10.8780 -9.8139 -9.8139 -9.6695 -9.6695 -4.9747 -4.9747 3.7003 3.7003 4.8880 4.8880 5.0842 5.0842 9.9226 9.9226 11.1910 11.1910 11.1940 11.1940 11.9203 11.9203 k = 0.3295 0.1903 0.1345 ( 1742 PWs) bands (ev): -28.0288 -28.0288 -10.8814 -10.8814 -9.8200 -9.8200 -9.6700 -9.6700 -4.9527 -4.9527 3.6344 3.6344 4.8581 4.8581 5.0533 5.0533 9.9638 9.9638 11.2765 11.2765 11.2798 11.2798 11.9884 11.9884 k = 0.3409 0.1968 0.1392 ( 1742 PWs) bands (ev): -28.0285 -28.0285 -10.8847 -10.8847 -9.8259 -9.8259 -9.6705 -9.6705 -4.9315 -4.9315 3.5719 3.5719 4.8298 4.8298 5.0240 5.0240 10.0071 10.0071 11.3632 11.3632 11.3667 11.3667 12.0430 12.0430 k = 0.3523 0.2034 0.1438 ( 1736 PWs) bands (ev): -28.0281 -28.0281 -10.8879 -10.8879 -9.8314 -9.8314 -9.6710 -9.6710 -4.9111 -4.9111 3.5131 3.5131 4.8032 4.8032 4.9965 4.9965 10.0523 10.0523 11.4507 11.4507 11.4544 11.4544 12.0835 12.0835 k = 0.3636 0.2099 0.1485 ( 1742 PWs) bands (ev): -28.0278 -28.0278 -10.8909 -10.8909 -9.8366 -9.8366 -9.6714 -9.6714 -4.8918 -4.8918 3.4581 3.4581 4.7783 4.7783 4.9707 4.9707 10.0991 10.0991 11.5385 11.5385 11.5424 11.5424 12.1096 12.1096 k = 0.3750 0.2165 0.1531 ( 1745 PWs) bands (ev): -28.0275 -28.0275 -10.8938 -10.8938 -9.8414 -9.8414 -9.6718 -9.6718 -4.8736 -4.8736 3.4070 3.4070 4.7552 4.7552 4.9468 4.9468 10.1472 10.1472 11.6262 11.6262 11.6301 11.6301 12.1220 12.1220 k = 0.3864 0.2231 0.1577 ( 1742 PWs) bands (ev): -28.0272 -28.0272 -10.8964 -10.8964 -9.8459 -9.8459 -9.6722 -9.6722 -4.8567 -4.8567 3.3600 3.3600 4.7339 4.7339 4.9248 4.9248 10.1962 10.1962 11.7129 11.7129 11.7170 11.7170 12.1218 12.1218 k = 0.3977 0.2296 0.1624 ( 1748 PWs) bands (ev): -28.0269 -28.0269 -10.8989 -10.8989 -9.8499 -9.8499 -9.6726 -9.6726 -4.8410 -4.8410 3.3170 3.3170 4.7146 4.7146 4.9048 4.9048 10.2455 10.2455 11.7977 11.7977 11.8022 11.8022 12.1110 12.1110 k = 0.4091 0.2362 0.1670 ( 1748 PWs) bands (ev): -28.0267 -28.0267 -10.9011 -10.9011 -9.8536 -9.8536 -9.6729 -9.6729 -4.8267 -4.8267 3.2783 3.2783 4.6972 4.6972 4.8868 4.8868 10.2946 10.2946 11.8792 11.8792 11.8849 11.8849 12.0921 12.0921 k = 0.4205 0.2427 0.1716 ( 1748 PWs) bands (ev): -28.0265 -28.0265 -10.9031 -10.9031 -9.8569 -9.8569 -9.6732 -9.6732 -4.8140 -4.8140 3.2440 3.2440 4.6817 4.6817 4.8708 4.8708 10.3424 10.3424 11.9536 11.9536 11.9638 11.9638 12.0701 12.0701 k = 0.4318 0.2493 0.1763 ( 1748 PWs) bands (ev): -28.0263 -28.0263 -10.9049 -10.9049 -9.8597 -9.8597 -9.6735 -9.6735 -4.8027 -4.8027 3.2141 3.2141 4.6683 4.6683 4.8569 4.8569 10.3882 10.3882 11.9996 11.9996 12.0376 12.0376 12.0676 12.0676 k = 0.4432 0.2559 0.1809 ( 1742 PWs) bands (ev): -28.0261 -28.0261 -10.9064 -10.9064 -9.8621 -9.8621 -9.6737 -9.6737 -4.7931 -4.7931 3.1886 3.1886 4.6569 4.6569 4.8451 4.8451 10.4306 10.4306 11.9862 11.9862 12.1048 12.1048 12.1165 12.1165 k = 0.4545 0.2624 0.1856 ( 1739 PWs) bands (ev): -28.0260 -28.0260 -10.9077 -10.9077 -9.8641 -9.8641 -9.6739 -9.6739 -4.7852 -4.7852 3.1677 3.1677 4.6475 4.6475 4.8354 4.8354 10.4683 10.4683 11.9586 11.9586 12.1635 12.1635 12.1724 12.1724 k = 0.4659 0.2690 0.1902 ( 1739 PWs) bands (ev): -28.0259 -28.0259 -10.9087 -10.9087 -9.8657 -9.8657 -9.6740 -9.6740 -4.7790 -4.7790 3.1514 3.1514 4.6402 4.6402 4.8278 4.8278 10.4999 10.4999 11.9322 11.9322 12.2119 12.2119 12.2204 12.2204 k = 0.4773 0.2756 0.1948 ( 1730 PWs) bands (ev): -28.0258 -28.0258 -10.9094 -10.9094 -9.8668 -9.8668 -9.6741 -9.6741 -4.7745 -4.7745 3.1397 3.1397 4.6350 4.6350 4.8224 4.8224 10.5238 10.5238 11.9110 11.9110 12.2482 12.2482 12.2569 12.2569 k = 0.4886 0.2821 0.1995 ( 1718 PWs) bands (ev): -28.0258 -28.0258 -10.9098 -10.9098 -9.8675 -9.8675 -9.6742 -9.6742 -4.7718 -4.7718 3.1327 3.1327 4.6318 4.6318 4.8191 4.8191 10.5388 10.5388 11.8974 11.8974 12.2707 12.2707 12.2797 12.2797 k = 0.5000 0.2887 0.2041 ( 1718 PWs) bands (ev): -28.0258 -28.0258 -10.9099 -10.9099 -9.8677 -9.8677 -9.6742 -9.6742 -4.7709 -4.7709 3.1304 3.1304 4.6308 4.6308 4.8180 4.8180 10.5439 10.5439 11.8927 11.8927 12.2784 12.2784 12.2874 12.2874 k = 0.5000 0.2887 0.2041 ( 1718 PWs) bands (ev): -28.0258 -28.0258 -10.9099 -10.9099 -9.8677 -9.8677 -9.6742 -9.6742 -4.7709 -4.7709 3.1304 3.1304 4.6308 4.6308 4.8180 4.8180 10.5439 10.5439 11.8927 11.8927 12.2784 12.2784 12.2874 12.2874 k = 0.5040 0.2770 0.2107 ( 1731 PWs) bands (ev): -28.0258 -28.0258 -10.9099 -10.9099 -9.8676 -9.8676 -9.6743 -9.6743 -4.7713 -4.7713 3.1320 3.1320 4.6307 4.6307 4.8179 4.8179 10.5440 10.5440 11.8890 11.8890 12.2785 12.2785 12.2879 12.2879 k = 0.5081 0.2654 0.2173 ( 1737 PWs) bands (ev): -28.0257 -28.0257 -10.9099 -10.9099 -9.8674 -9.8674 -9.6748 -9.6748 -4.7725 -4.7725 3.1367 3.1367 4.6306 4.6306 4.8176 4.8176 10.5443 10.5443 11.8776 11.8776 12.2780 12.2780 12.2909 12.2909 k = 0.5121 0.2538 0.2239 ( 1739 PWs) bands (ev): -28.0257 -28.0257 -10.9098 -10.9098 -9.8670 -9.8670 -9.6755 -9.6755 -4.7745 -4.7745 3.1446 3.1446 4.6302 4.6302 4.8171 4.8171 10.5447 10.5447 11.8583 11.8583 12.2757 12.2757 12.2984 12.2984 k = 0.5161 0.2421 0.2305 ( 1741 PWs) bands (ev): -28.0257 -28.0257 -10.9096 -10.9096 -9.8665 -9.8665 -9.6765 -9.6765 -4.7772 -4.7772 3.1556 3.1556 4.6297 4.6297 4.8164 4.8164 10.5451 10.5451 11.8308 11.8308 12.2718 12.2718 12.3114 12.3114 k = 0.5202 0.2305 0.2370 ( 1739 PWs) bands (ev): -28.0256 -28.0256 -10.9095 -10.9095 -9.8658 -9.8658 -9.6778 -9.6778 -4.7807 -4.7807 3.1697 3.1697 4.6289 4.6289 4.8157 4.8157 10.5453 10.5453 11.7956 11.7956 12.2670 12.2670 12.3301 12.3301 k = 0.5242 0.2188 0.2436 ( 1741 PWs) bands (ev): -28.0255 -28.0255 -10.9093 -10.9093 -9.8649 -9.8649 -9.6794 -9.6794 -4.7849 -4.7849 3.1868 3.1868 4.6277 4.6277 4.8150 4.8150 10.5450 10.5450 11.7537 11.7537 12.2616 12.2616 12.3545 12.3545 k = 0.5282 0.2072 0.2502 ( 1741 PWs) bands (ev): -28.0254 -28.0254 -10.9091 -10.9091 -9.8639 -9.8639 -9.6812 -9.6812 -4.7898 -4.7898 3.2068 3.2068 4.6260 4.6260 4.8145 4.8145 10.5438 10.5438 11.7065 11.7065 12.2560 12.2560 12.3842 12.3842 k = 0.5323 0.1956 0.2568 ( 1745 PWs) bands (ev): -28.0253 -28.0253 -10.9089 -10.9089 -9.8628 -9.8628 -9.6832 -9.6832 -4.7954 -4.7954 3.2297 3.2297 4.6238 4.6238 4.8142 4.8142 10.5409 10.5409 11.6561 11.6561 12.2505 12.2505 12.4185 12.4185 k = 0.5363 0.1839 0.2634 ( 1745 PWs) bands (ev): -28.0252 -28.0252 -10.9086 -10.9086 -9.8615 -9.8615 -9.6855 -9.6855 -4.8016 -4.8016 3.2554 3.2554 4.6208 4.6208 4.8143 4.8143 10.5355 10.5355 11.6047 11.6047 12.2455 12.2455 12.4564 12.4564 k = 0.5403 0.1723 0.2700 ( 1746 PWs) bands (ev): -28.0251 -28.0251 -10.9083 -10.9083 -9.8601 -9.8601 -9.6880 -9.6880 -4.8083 -4.8083 3.2839 3.2839 4.6170 4.6170 4.8150 4.8150 10.5266 10.5266 11.5546 11.5546 12.2412 12.2412 12.4967 12.4967 k = 0.5444 0.1606 0.2766 ( 1748 PWs) bands (ev): -28.0250 -28.0250 -10.9081 -10.9081 -9.8586 -9.8586 -9.6907 -9.6907 -4.8156 -4.8156 3.3148 3.3148 4.6122 4.6122 4.8162 4.8162 10.5130 10.5130 11.5083 11.5083 12.2380 12.2380 12.5381 12.5381 k = 0.5484 0.1490 0.2831 ( 1747 PWs) bands (ev): -28.0248 -28.0248 -10.9078 -10.9078 -9.8569 -9.8569 -9.6936 -9.6936 -4.8233 -4.8233 3.3483 3.3483 4.6064 4.6064 4.8182 4.8182 10.4932 10.4932 11.4682 11.4682 12.2360 12.2360 12.5789 12.5789 k = 0.5524 0.1374 0.2897 ( 1746 PWs) bands (ev): -28.0247 -28.0247 -10.9075 -10.9075 -9.8551 -9.8551 -9.6966 -9.6966 -4.8314 -4.8314 3.3841 3.3841 4.5995 4.5995 4.8210 4.8210 10.4661 10.4661 11.4364 11.4364 12.2356 12.2356 12.6173 12.6173 k = 0.5565 0.1257 0.2963 ( 1746 PWs) bands (ev): -28.0245 -28.0245 -10.9072 -10.9072 -9.8531 -9.8531 -9.6997 -9.6997 -4.8399 -4.8399 3.4221 3.4221 4.5916 4.5916 4.8245 4.8245 10.4308 10.4308 11.4144 11.4144 12.2370 12.2370 12.6509 12.6509 k = 0.5605 0.1141 0.3029 ( 1742 PWs) bands (ev): -28.0244 -28.0244 -10.9070 -10.9070 -9.8511 -9.8511 -9.7030 -9.7030 -4.8487 -4.8487 3.4621 3.4621 4.5825 4.5825 4.8289 4.8289 10.3870 10.3870 11.4033 11.4033 12.2404 12.2404 12.6773 12.6773 k = 0.5645 0.1024 0.3095 ( 1736 PWs) bands (ev): -28.0242 -28.0242 -10.9067 -10.9067 -9.8489 -9.8489 -9.7064 -9.7064 -4.8577 -4.8577 3.5040 3.5040 4.5723 4.5723 4.8341 4.8341 10.3352 10.3352 11.4032 11.4032 12.2458 12.2458 12.6937 12.6937 k = 0.5685 0.0908 0.3161 ( 1739 PWs) bands (ev): -28.0241 -28.0241 -10.9064 -10.9064 -9.8467 -9.8467 -9.7098 -9.7098 -4.8669 -4.8669 3.5477 3.5477 4.5610 4.5610 4.8400 4.8400 10.2762 10.2762 11.4136 11.4136 12.2535 12.2535 12.6978 12.6978 k = 0.5726 0.0792 0.3226 ( 1744 PWs) bands (ev): -28.0239 -28.0239 -10.9062 -10.9062 -9.8444 -9.8444 -9.7132 -9.7132 -4.8763 -4.8763 3.5929 3.5929 4.5487 4.5487 4.8467 4.8467 10.2112 10.2112 11.4338 11.4338 12.2635 12.2635 12.6884 12.6884 k = 0.5766 0.0675 0.3292 ( 1744 PWs) bands (ev): -28.0237 -28.0237 -10.9060 -10.9060 -9.8420 -9.8420 -9.7166 -9.7166 -4.8857 -4.8857 3.6395 3.6395 4.5354 4.5354 4.8542 4.8542 10.1416 10.1416 11.4627 11.4627 12.2759 12.2759 12.6659 12.6659 k = 0.5806 0.0559 0.3358 ( 1746 PWs) bands (ev): -28.0236 -28.0236 -10.9058 -10.9058 -9.8396 -9.8396 -9.7200 -9.7200 -4.8951 -4.8951 3.6874 3.6874 4.5213 4.5213 4.8622 4.8622 10.0684 10.0684 11.4993 11.4993 12.2908 12.2908 12.6327 12.6327 k = 0.5847 0.0442 0.3424 ( 1747 PWs) bands (ev): -28.0234 -28.0234 -10.9056 -10.9056 -9.8372 -9.8372 -9.7234 -9.7234 -4.9045 -4.9045 3.7362 3.7362 4.5063 4.5063 4.8709 4.8709 9.9929 9.9929 11.5427 11.5427 12.3080 12.3080 12.5919 12.5919 k = 0.5887 0.0326 0.3490 ( 1740 PWs) bands (ev): -28.0233 -28.0233 -10.9054 -10.9054 -9.8347 -9.8347 -9.7266 -9.7266 -4.9138 -4.9138 3.7858 3.7858 4.4905 4.4905 4.8802 4.8802 9.9160 9.9160 11.5920 11.5920 12.3276 12.3276 12.5469 12.5469 k = 0.5927 0.0210 0.3556 ( 1742 PWs) bands (ev): -28.0231 -28.0231 -10.9053 -10.9053 -9.8323 -9.8323 -9.7297 -9.7297 -4.9229 -4.9229 3.8361 3.8361 4.4740 4.4740 4.8899 4.8899 9.8385 9.8385 11.6465 11.6465 12.3494 12.3494 12.5006 12.5006 k = 0.5968 0.0093 0.3622 ( 1742 PWs) bands (ev): -28.0230 -28.0230 -10.9051 -10.9051 -9.8299 -9.8299 -9.7326 -9.7326 -4.9319 -4.9319 3.8867 3.8867 4.4570 4.4570 4.9002 4.9002 9.7609 9.7609 11.7053 11.7053 12.3725 12.3725 12.4560 12.4560 k = 0.6008-0.0023 0.3687 ( 1738 PWs) bands (ev): -28.0229 -28.0229 -10.9050 -10.9050 -9.8276 -9.8276 -9.7354 -9.7354 -4.9406 -4.9406 3.9374 3.9374 4.4396 4.4396 4.9110 4.9110 9.6838 9.6838 11.7679 11.7679 12.3891 12.3891 12.4226 12.4226 k = 0.6048-0.0140 0.3753 ( 1738 PWs) bands (ev): -28.0228 -28.0228 -10.9049 -10.9049 -9.8255 -9.8255 -9.7378 -9.7378 -4.9491 -4.9491 3.9878 3.9878 4.4219 4.4219 4.9222 4.9222 9.6077 9.6077 11.8335 11.8335 12.3649 12.3649 12.4359 12.4359 k = 0.6089-0.0256 0.3819 ( 1738 PWs) bands (ev): -28.0227 -28.0227 -10.9047 -10.9047 -9.8234 -9.8234 -9.7400 -9.7400 -4.9573 -4.9573 4.0376 4.0376 4.4043 4.4043 4.9339 4.9339 9.5329 9.5329 11.9012 11.9012 12.3320 12.3320 12.4649 12.4649 k = 0.6129-0.0372 0.3885 ( 1738 PWs) bands (ev): -28.0226 -28.0226 -10.9046 -10.9046 -9.8215 -9.8215 -9.7419 -9.7419 -4.9651 -4.9651 4.0860 4.0860 4.3874 4.3874 4.9460 4.9460 9.4597 9.4597 11.9701 11.9701 12.3036 12.3036 12.4970 12.4970 k = 0.6169-0.0489 0.3951 ( 1740 PWs) bands (ev): -28.0225 -28.0225 -10.9044 -10.9044 -9.8198 -9.8198 -9.7434 -9.7434 -4.9727 -4.9727 4.1317 4.1317 4.3724 4.3724 4.9585 4.9585 9.3883 9.3883 12.0384 12.0384 12.2821 12.2821 12.5308 12.5308 k = 0.6210-0.0605 0.4017 ( 1736 PWs) bands (ev): -28.0224 -28.0224 -10.9043 -10.9043 -9.8184 -9.8184 -9.7445 -9.7445 -4.9798 -4.9798 4.1723 4.1723 4.3617 4.3617 4.9713 4.9713 9.3189 9.3189 12.1033 12.1033 12.2696 12.2696 12.5659 12.5659 k = 0.6250-0.0722 0.4082 ( 1738 PWs) bands (ev): -28.0224 -28.0224 -10.9041 -10.9041 -9.8171 -9.8171 -9.7453 -9.7453 -4.9866 -4.9866 4.2027 4.2027 4.3602 4.3602 4.9846 4.9846 9.2516 9.2516 12.1582 12.1582 12.2705 12.2705 12.6015 12.6015 k = 0.6250-0.0722 0.4082 ( 1738 PWs) bands (ev): -28.0224 -28.0224 -10.9041 -10.9041 -9.8171 -9.8171 -9.7453 -9.7453 -4.9866 -4.9866 4.2027 4.2027 4.3602 4.3602 4.9846 4.9846 9.2516 9.2516 12.1582 12.1582 12.2705 12.2705 12.6015 12.6015 k = 0.6181-0.0682 0.4196 ( 1736 PWs) bands (ev): -28.0224 -28.0224 -10.9041 -10.9041 -9.8170 -9.8170 -9.7454 -9.7454 -4.9865 -4.9865 4.2032 4.2032 4.3608 4.3608 4.9825 4.9825 9.2561 9.2561 12.1375 12.1375 12.2642 12.2642 12.6193 12.6193 k = 0.6111-0.0642 0.4309 ( 1734 PWs) bands (ev): -28.0224 -28.0224 -10.9041 -10.9041 -9.8167 -9.8167 -9.7459 -9.7459 -4.9864 -4.9864 4.2046 4.2046 4.3627 4.3627 4.9763 4.9763 9.2695 9.2695 12.0819 12.0819 12.2472 12.2472 12.6579 12.6579 k = 0.6042-0.0601 0.4423 ( 1732 PWs) bands (ev): -28.0224 -28.0224 -10.9041 -10.9041 -9.8161 -9.8161 -9.7467 -9.7467 -4.9861 -4.9861 4.2069 4.2069 4.3659 4.3659 4.9661 4.9661 9.2917 9.2917 12.0042 12.0042 12.2210 12.2210 12.6278 12.6278 k = 0.5972-0.0561 0.4536 ( 1734 PWs) bands (ev): -28.0224 -28.0224 -10.9042 -10.9042 -9.8154 -9.8154 -9.7478 -9.7478 -4.9857 -4.9857 4.2102 4.2102 4.3704 4.3704 4.9520 4.9520 9.3224 9.3224 11.9139 11.9139 12.1863 12.1863 12.5821 12.5821 k = 0.5903-0.0521 0.4649 ( 1736 PWs) bands (ev): -28.0223 -28.0223 -10.9042 -10.9042 -9.8144 -9.8144 -9.7491 -9.7491 -4.9852 -4.9852 4.2143 4.2143 4.3761 4.3761 4.9344 4.9344 9.3615 9.3615 11.8161 11.8161 12.1445 12.1445 12.5458 12.5458 k = 0.5833-0.0481 0.4763 ( 1730 PWs) bands (ev): -28.0223 -28.0223 -10.9042 -10.9042 -9.8132 -9.8132 -9.7508 -9.7508 -4.9847 -4.9847 4.2193 4.2193 4.3830 4.3830 4.9134 4.9134 9.4084 9.4084 11.7136 11.7136 12.0982 12.0982 12.5179 12.5179 k = 0.5764-0.0441 0.4876 ( 1737 PWs) bands (ev): -28.0223 -28.0223 -10.9043 -10.9043 -9.8119 -9.8119 -9.7526 -9.7526 -4.9840 -4.9840 4.2250 4.2250 4.3912 4.3912 4.8894 4.8894 9.4629 9.4629 11.6080 11.6080 12.0503 12.0503 12.4962 12.4962 k = 0.5694-0.0401 0.4990 ( 1735 PWs) bands (ev): -28.0223 -28.0223 -10.9043 -10.9043 -9.8103 -9.8103 -9.7548 -9.7548 -4.9834 -4.9834 4.2316 4.2316 4.4006 4.4006 4.8629 4.8629 9.5243 9.5243 11.5003 11.5003 12.0030 12.0030 12.4786 12.4786 k = 0.5625-0.0361 0.5103 ( 1737 PWs) bands (ev): -28.0222 -28.0222 -10.9044 -10.9044 -9.8086 -9.8086 -9.7571 -9.7571 -4.9826 -4.9826 4.2389 4.2389 4.4112 4.4112 4.8341 4.8341 9.5924 9.5924 11.3912 11.3912 11.9583 11.9583 12.4638 12.4638 k = 0.5556-0.0321 0.5217 ( 1741 PWs) bands (ev): -28.0222 -28.0222 -10.9044 -10.9044 -9.8067 -9.8067 -9.7596 -9.7596 -4.9819 -4.9819 4.2467 4.2467 4.4230 4.4230 4.8035 4.8035 9.6665 9.6665 11.2814 11.2814 11.9173 11.9173 12.4508 12.4508 k = 0.5486-0.0281 0.5330 ( 1747 PWs) bands (ev): -28.0222 -28.0222 -10.9045 -10.9045 -9.8046 -9.8046 -9.7622 -9.7622 -4.9812 -4.9812 4.2551 4.2551 4.4360 4.4360 4.7715 4.7715 9.7460 9.7460 11.1712 11.1712 11.8808 11.8808 12.4390 12.4390 k = 0.5417-0.0241 0.5443 ( 1741 PWs) bands (ev): -28.0222 -28.0222 -10.9045 -10.9045 -9.8024 -9.8024 -9.7650 -9.7650 -4.9805 -4.9805 4.2639 4.2639 4.4501 4.4501 4.7387 4.7387 9.8305 9.8305 11.0611 11.0611 11.8494 11.8494 12.4281 12.4281 k = 0.5347-0.0200 0.5557 ( 1741 PWs) bands (ev): -28.0221 -28.0221 -10.9046 -10.9046 -9.8002 -9.8002 -9.7678 -9.7678 -4.9798 -4.9798 4.2728 4.2728 4.4653 4.4653 4.7054 4.7054 9.9194 9.9194 10.9513 10.9513 11.8234 11.8234 12.4179 12.4179 k = 0.5278-0.0160 0.5670 ( 1744 PWs) bands (ev): -28.0221 -28.0221 -10.9047 -10.9047 -9.7978 -9.7978 -9.7707 -9.7707 -4.9792 -4.9792 4.2817 4.2817 4.4816 4.4816 4.6723 4.6723 10.0121 10.0121 10.8422 10.8422 11.8029 11.8029 12.4086 12.4086 k = 0.5208-0.0120 0.5784 ( 1743 PWs) bands (ev): -28.0221 -28.0221 -10.9047 -10.9047 -9.7955 -9.7955 -9.7734 -9.7734 -4.9787 -4.9787 4.2900 4.2900 4.4991 4.4991 4.6399 4.6399 10.1081 10.1081 10.7340 10.7340 11.7877 11.7877 12.4004 12.4004 k = 0.5139-0.0080 0.5897 ( 1746 PWs) bands (ev): -28.0221 -28.0221 -10.9047 -10.9047 -9.7933 -9.7933 -9.7759 -9.7759 -4.9784 -4.9784 4.2972 4.2972 4.5175 4.5175 4.6093 4.6093 10.2064 10.2064 10.6273 10.6273 11.7777 11.7777 12.3937 12.3937 k = 0.5069-0.0040 0.6010 ( 1744 PWs) bands (ev): -28.0221 -28.0221 -10.9048 -10.9048 -9.7916 -9.7916 -9.7778 -9.7778 -4.9781 -4.9781 4.3024 4.3024 4.5370 4.5370 4.5815 4.5815 10.3056 10.3056 10.5233 10.5233 11.7723 11.7723 12.3890 12.3890 k = 0.5000-0.0000 0.6124 ( 1744 PWs) bands (ev): -28.0221 -28.0221 -10.9048 -10.9048 -9.7909 -9.7909 -9.7786 -9.7786 -4.9780 -4.9780 4.3045 4.3045 4.5552 4.5552 4.5602 4.5602 10.3822 10.3822 10.4452 10.4452 11.7707 11.7707 12.3873 12.3873 k = 0.5000-0.0000 0.6124 ( 1744 PWs) bands (ev): -28.0221 -28.0221 -10.9048 -10.9048 -9.7909 -9.7909 -9.7786 -9.7786 -4.9780 -4.9780 4.3045 4.3045 4.5552 4.5552 4.5602 4.5602 10.3822 10.3822 10.4452 10.4452 11.7707 11.7707 12.3873 12.3873 k = 0.5000 0.0080 0.6010 ( 1744 PWs) bands (ev): -28.0221 -28.0221 -10.9048 -10.9048 -9.7919 -9.7919 -9.7775 -9.7775 -4.9776 -4.9776 4.2994 4.2994 4.5401 4.5401 4.5786 4.5786 10.3830 10.3830 10.4459 10.4459 11.7756 11.7756 12.3887 12.3887 k = 0.5000 0.0160 0.5897 ( 1744 PWs) bands (ev): -28.0221 -28.0221 -10.9048 -10.9048 -9.7944 -9.7944 -9.7749 -9.7749 -4.9765 -4.9765 4.2845 4.2845 4.5268 4.5268 4.6014 4.6014 10.3855 10.3855 10.4481 10.4481 11.7903 11.7903 12.3929 12.3929 k = 0.5000 0.0241 0.5784 ( 1748 PWs) bands (ev): -28.0221 -28.0221 -10.9048 -10.9048 -9.7975 -9.7975 -9.7716 -9.7716 -4.9745 -4.9745 4.2611 4.2611 4.5177 4.5177 4.6252 4.6252 10.3895 10.3895 10.4519 10.4519 11.8145 11.8145 12.3998 12.3998 k = 0.5000 0.0321 0.5670 ( 1744 PWs) bands (ev): -28.0222 -28.0222 -10.9048 -10.9048 -9.8008 -9.8008 -9.7681 -9.7681 -4.9718 -4.9718 4.2306 4.2306 4.5123 4.5123 4.6489 4.6489 10.3950 10.3950 10.4577 10.4577 11.8480 11.8480 12.4093 12.4093 k = 0.5000 0.0401 0.5557 ( 1746 PWs) bands (ev): -28.0222 -28.0222 -10.9048 -10.9048 -9.8042 -9.8042 -9.7643 -9.7643 -4.9683 -4.9683 4.1948 4.1948 4.5097 4.5097 4.6717 4.6717 10.4016 10.4016 10.4661 10.4661 11.8903 11.8903 12.4212 12.4212 k = 0.5000 0.0481 0.5443 ( 1746 PWs) bands (ev): -28.0223 -28.0223 -10.9048 -10.9048 -9.8076 -9.8076 -9.7605 -9.7605 -4.9641 -4.9641 4.1550 4.1550 4.5093 4.5093 4.6933 4.6933 10.4088 10.4088 10.4777 10.4777 11.9409 11.9409 12.4353 12.4353 k = 0.5000 0.0561 0.5330 ( 1742 PWs) bands (ev): -28.0224 -28.0224 -10.9049 -10.9049 -9.8110 -9.8110 -9.7567 -9.7567 -4.9593 -4.9593 4.1122 4.1122 4.5106 4.5106 4.7132 4.7132 10.4164 10.4164 10.4931 10.4931 11.9993 11.9993 12.4511 12.4511 k = 0.5000 0.0642 0.5217 ( 1736 PWs) bands (ev): -28.0225 -28.0225 -10.9049 -10.9049 -9.8143 -9.8143 -9.7528 -9.7528 -4.9538 -4.9538 4.0671 4.0671 4.5132 4.5132 4.7313 4.7313 10.4239 10.4239 10.5128 10.5128 12.0649 12.0649 12.4684 12.4684 k = 0.5000 0.0722 0.5103 ( 1732 PWs) bands (ev): -28.0226 -28.0226 -10.9050 -10.9050 -9.8177 -9.8177 -9.7488 -9.7488 -4.9477 -4.9477 4.0204 4.0204 4.5168 4.5168 4.7475 4.7475 10.4314 10.4314 10.5372 10.5372 12.1370 12.1370 12.4867 12.4867 k = 0.5000 0.0802 0.4990 ( 1734 PWs) bands (ev): -28.0227 -28.0227 -10.9050 -10.9050 -9.8209 -9.8209 -9.7449 -9.7449 -4.9410 -4.9410 3.9725 3.9725 4.5213 4.5213 4.7617 4.7617 10.4388 10.4388 10.5662 10.5662 12.2151 12.2151 12.5054 12.5054 k = 0.5000 0.0882 0.4876 ( 1736 PWs) bands (ev): -28.0229 -28.0229 -10.9051 -10.9051 -9.8241 -9.8241 -9.7409 -9.7409 -4.9338 -4.9338 3.9239 3.9239 4.5264 4.5264 4.7739 4.7739 10.4462 10.4462 10.5998 10.5998 12.2983 12.2983 12.5238 12.5238 k = 0.5000 0.0962 0.4763 ( 1742 PWs) bands (ev): -28.0230 -28.0230 -10.9052 -10.9052 -9.8272 -9.8272 -9.7370 -9.7370 -4.9262 -4.9262 3.8748 3.8748 4.5321 4.5321 4.7843 4.7843 10.4538 10.4538 10.6381 10.6381 12.3859 12.3859 12.5414 12.5414 k = 0.5000 0.1042 0.4649 ( 1736 PWs) bands (ev): -28.0231 -28.0231 -10.9053 -10.9053 -9.8303 -9.8303 -9.7330 -9.7330 -4.9182 -4.9182 3.8257 3.8257 4.5383 4.5383 4.7928 4.7928 10.4614 10.4614 10.6807 10.6807 12.4765 12.4765 12.5572 12.5572 k = 0.5000 0.1123 0.4536 ( 1740 PWs) bands (ev): -28.0233 -28.0233 -10.9055 -10.9055 -9.8332 -9.8332 -9.7291 -9.7291 -4.9098 -4.9098 3.7767 3.7767 4.5449 4.5449 4.7997 4.7997 10.4692 10.4692 10.7277 10.7277 12.5658 12.5658 12.5721 12.5721 k = 0.5000 0.1203 0.4423 ( 1744 PWs) bands (ev): -28.0234 -28.0234 -10.9056 -10.9056 -9.8361 -9.8361 -9.7252 -9.7252 -4.9012 -4.9012 3.7282 3.7282 4.5517 4.5517 4.8051 4.8051 10.4770 10.4770 10.7788 10.7788 12.5800 12.5800 12.6482 12.6482 k = 0.5000 0.1283 0.4309 ( 1740 PWs) bands (ev): -28.0236 -28.0236 -10.9058 -10.9058 -9.8389 -9.8389 -9.7213 -9.7213 -4.8924 -4.8924 3.6803 3.6803 4.5587 4.5587 4.8091 4.8091 10.4848 10.4848 10.8338 10.8338 12.5854 12.5854 12.6758 12.6758 k = 0.5000 0.1363 0.4196 ( 1744 PWs) bands (ev): -28.0238 -28.0238 -10.9060 -10.9060 -9.8415 -9.8415 -9.7175 -9.7175 -4.8834 -4.8834 3.6333 3.6333 4.5658 4.5658 4.8119 4.8119 10.4925 10.4925 10.8924 10.8924 12.5856 12.5856 12.6516 12.6516 k = 0.5000 0.1443 0.4082 ( 1744 PWs) bands (ev): -28.0239 -28.0239 -10.9062 -10.9062 -9.8441 -9.8441 -9.7137 -9.7137 -4.8744 -4.8744 3.5874 3.5874 4.5730 4.5730 4.8137 4.8137 10.5001 10.5001 10.9543 10.9543 12.5792 12.5792 12.6170 12.6170 k = 0.5000 0.1524 0.3969 ( 1746 PWs) bands (ev): -28.0241 -28.0241 -10.9065 -10.9065 -9.8465 -9.8465 -9.7101 -9.7101 -4.8654 -4.8654 3.5428 3.5428 4.5800 4.5800 4.8147 4.8147 10.5073 10.5073 11.0192 11.0192 12.5616 12.5616 12.5867 12.5867 k = 0.5000 0.1604 0.3856 ( 1750 PWs) bands (ev): -28.0242 -28.0242 -10.9067 -10.9067 -9.8489 -9.8489 -9.7065 -9.7065 -4.8564 -4.8564 3.4997 3.4997 4.5868 4.5868 4.8151 4.8151 10.5142 10.5142 11.0865 11.0865 12.5303 12.5303 12.5655 12.5655 k = 0.5000 0.1684 0.3742 ( 1748 PWs) bands (ev): -28.0244 -28.0244 -10.9070 -10.9070 -9.8511 -9.8511 -9.7030 -9.7030 -4.8476 -4.8476 3.4583 3.4583 4.5933 4.5933 4.8150 4.8150 10.5205 10.5205 11.1559 11.1559 12.4954 12.4954 12.5450 12.5450 k = 0.5000 0.1764 0.3629 ( 1748 PWs) bands (ev): -28.0245 -28.0245 -10.9073 -10.9073 -9.8532 -9.8532 -9.6997 -9.6997 -4.8390 -4.8390 3.4188 3.4188 4.5994 4.5994 4.8147 4.8147 10.5263 10.5263 11.2267 11.2267 12.4613 12.4613 12.5221 12.5221 k = 0.5000 0.1844 0.3515 ( 1746 PWs) bands (ev): -28.0247 -28.0247 -10.9075 -10.9075 -9.8551 -9.8551 -9.6965 -9.6965 -4.8307 -4.8307 3.3812 3.3812 4.6050 4.6050 4.8143 4.8143 10.5313 10.5313 11.2984 11.2984 12.4291 12.4291 12.4972 12.4972 k = 0.5000 0.1925 0.3402 ( 1750 PWs) bands (ev): -28.0248 -28.0248 -10.9078 -10.9078 -9.8570 -9.8570 -9.6934 -9.6934 -4.8226 -4.8226 3.3459 3.3459 4.6101 4.6101 4.8138 4.8138 10.5356 10.5356 11.3702 11.3702 12.3991 12.3991 12.4710 12.4710 k = 0.5000 0.2005 0.3289 ( 1746 PWs) bands (ev): -28.0250 -28.0250 -10.9081 -10.9081 -9.8586 -9.8586 -9.6906 -9.6906 -4.8150 -4.8150 3.3128 3.3128 4.6146 4.6146 4.8135 4.8135 10.5391 10.5391 11.4413 11.4413 12.3719 12.3719 12.4446 12.4446 k = 0.5000 0.2085 0.3175 ( 1744 PWs) bands (ev): -28.0251 -28.0251 -10.9084 -10.9084 -9.8602 -9.8602 -9.6879 -9.6879 -4.8079 -4.8079 3.2821 3.2821 4.6184 4.6184 4.8134 4.8134 10.5418 10.5418 11.5108 11.5108 12.3477 12.3477 12.4187 12.4187 k = 0.5000 0.2165 0.3062 ( 1742 PWs) bands (ev): -28.0252 -28.0252 -10.9086 -10.9086 -9.8616 -9.8616 -9.6854 -9.6854 -4.8012 -4.8012 3.2541 3.2541 4.6216 4.6216 4.8135 4.8135 10.5438 10.5438 11.5777 11.5777 12.3268 12.3268 12.3941 12.3941 k = 0.5000 0.2245 0.2948 ( 1742 PWs) bands (ev): -28.0253 -28.0253 -10.9089 -10.9089 -9.8629 -9.8629 -9.6831 -9.6831 -4.7951 -4.7951 3.2286 3.2286 4.6242 4.6242 4.8138 4.8138 10.5450 10.5450 11.6407 11.6407 12.3094 12.3094 12.3714 12.3714 k = 0.5000 0.2325 0.2835 ( 1740 PWs) bands (ev): -28.0254 -28.0254 -10.9091 -10.9091 -9.8640 -9.8640 -9.6811 -9.6811 -4.7896 -4.7896 3.2060 3.2060 4.6263 4.6263 4.8143 4.8143 10.5456 10.5456 11.6987 11.6987 12.2958 12.2958 12.3509 12.3509 k = 0.5000 0.2406 0.2722 ( 1740 PWs) bands (ev): -28.0255 -28.0255 -10.9093 -10.9093 -9.8650 -9.8650 -9.6793 -9.6793 -4.7848 -4.7848 3.1861 3.1861 4.6278 4.6278 4.8149 4.8149 10.5458 10.5458 11.7505 11.7505 12.2861 12.2861 12.3331 12.3331 k = 0.5000 0.2486 0.2608 ( 1740 PWs) bands (ev): -28.0256 -28.0256 -10.9095 -10.9095 -9.8658 -9.8658 -9.6778 -9.6778 -4.7806 -4.7806 3.1692 3.1692 4.6289 4.6289 4.8157 4.8157 10.5456 10.5456 11.7948 11.7948 12.2803 12.2803 12.3180 12.3180 k = 0.5000 0.2566 0.2495 ( 1742 PWs) bands (ev): -28.0257 -28.0257 -10.9096 -10.9096 -9.8665 -9.8665 -9.6765 -9.6765 -4.7771 -4.7771 3.1553 3.1553 4.6297 4.6297 4.8164 4.8164 10.5452 10.5452 11.8310 11.8310 12.2778 12.2778 12.3057 12.3057 k = 0.5000 0.2646 0.2381 ( 1744 PWs) bands (ev): -28.0257 -28.0257 -10.9098 -10.9098 -9.8670 -9.8670 -9.6755 -9.6755 -4.7744 -4.7744 3.1444 3.1444 4.6302 4.6302 4.8171 4.8171 10.5447 10.5447 11.8586 11.8586 12.2776 12.2776 12.2965 12.2965 k = 0.5000 0.2726 0.2268 ( 1738 PWs) bands (ev): -28.0257 -28.0257 -10.9099 -10.9099 -9.8674 -9.8674 -9.6748 -9.6748 -4.7725 -4.7725 3.1366 3.1366 4.6306 4.6306 4.8176 4.8176 10.5443 10.5443 11.8778 11.8778 12.2784 12.2784 12.2905 12.2905 k = 0.5000 0.2807 0.2155 ( 1730 PWs) bands (ev): -28.0258 -28.0258 -10.9099 -10.9099 -9.8676 -9.8676 -9.6743 -9.6743 -4.7713 -4.7713 3.1319 3.1319 4.6307 4.6307 4.8179 4.8179 10.5440 10.5440 11.8891 11.8891 12.2785 12.2785 12.2879 12.2879 k = 0.5000 0.2887 0.2041 ( 1718 PWs) bands (ev): -28.0258 -28.0258 -10.9099 -10.9099 -9.8677 -9.8677 -9.6742 -9.6742 -4.7709 -4.7709 3.1304 3.1304 4.6308 4.6308 4.8180 4.8180 10.5439 10.5439 11.8927 11.8927 12.2784 12.2784 12.2874 12.2874 k = 0.5000 0.2887 0.2041 ( 1718 PWs) bands (ev): -28.0258 -28.0258 -10.9099 -10.9099 -9.8677 -9.8677 -9.6742 -9.6742 -4.7709 -4.7709 3.1304 3.1304 4.6308 4.6308 4.8180 4.8180 10.5439 10.5439 11.8927 11.8927 12.2784 12.2784 12.2874 12.2874 k = 0.4960 0.2863 0.2173 ( 1731 PWs) bands (ev): -28.0258 -28.0258 -10.9099 -10.9099 -9.8676 -9.8676 -9.6743 -9.6743 -4.7713 -4.7713 3.1320 3.1320 4.6307 4.6307 4.8179 4.8179 10.5440 10.5440 11.8890 11.8890 12.2785 12.2785 12.2879 12.2879 k = 0.4919 0.2840 0.2305 ( 1737 PWs) bands (ev): -28.0257 -28.0257 -10.9099 -10.9099 -9.8674 -9.8674 -9.6748 -9.6748 -4.7725 -4.7725 3.1367 3.1367 4.6306 4.6306 4.8176 4.8176 10.5443 10.5443 11.8776 11.8776 12.2780 12.2780 12.2909 12.2909 k = 0.4879 0.2817 0.2436 ( 1739 PWs) bands (ev): -28.0257 -28.0257 -10.9098 -10.9098 -9.8670 -9.8670 -9.6755 -9.6755 -4.7745 -4.7745 3.1446 3.1446 4.6302 4.6302 4.8171 4.8171 10.5447 10.5447 11.8583 11.8583 12.2757 12.2757 12.2984 12.2984 k = 0.4839 0.2794 0.2568 ( 1741 PWs) bands (ev): -28.0257 -28.0257 -10.9096 -10.9096 -9.8665 -9.8665 -9.6765 -9.6765 -4.7772 -4.7772 3.1556 3.1556 4.6297 4.6297 4.8164 4.8164 10.5451 10.5451 11.8308 11.8308 12.2718 12.2718 12.3114 12.3114 k = 0.4798 0.2770 0.2700 ( 1739 PWs) bands (ev): -28.0256 -28.0256 -10.9095 -10.9095 -9.8658 -9.8658 -9.6778 -9.6778 -4.7807 -4.7807 3.1697 3.1697 4.6289 4.6289 4.8157 4.8157 10.5453 10.5453 11.7956 11.7956 12.2670 12.2670 12.3301 12.3301 k = 0.4758 0.2747 0.2831 ( 1741 PWs) bands (ev): -28.0255 -28.0255 -10.9093 -10.9093 -9.8649 -9.8649 -9.6794 -9.6794 -4.7849 -4.7849 3.1868 3.1868 4.6277 4.6277 4.8150 4.8150 10.5450 10.5450 11.7537 11.7537 12.2616 12.2616 12.3545 12.3545 k = 0.4718 0.2724 0.2963 ( 1741 PWs) bands (ev): -28.0254 -28.0254 -10.9091 -10.9091 -9.8639 -9.8639 -9.6812 -9.6812 -4.7898 -4.7898 3.2068 3.2068 4.6260 4.6260 4.8145 4.8145 10.5438 10.5438 11.7065 11.7065 12.2560 12.2560 12.3842 12.3842 k = 0.4677 0.2701 0.3095 ( 1745 PWs) bands (ev): -28.0253 -28.0253 -10.9089 -10.9089 -9.8628 -9.8628 -9.6832 -9.6832 -4.7954 -4.7954 3.2297 3.2297 4.6238 4.6238 4.8142 4.8142 10.5409 10.5409 11.6561 11.6561 12.2505 12.2505 12.4185 12.4185 k = 0.4637 0.2677 0.3226 ( 1745 PWs) bands (ev): -28.0252 -28.0252 -10.9086 -10.9086 -9.8615 -9.8615 -9.6855 -9.6855 -4.8016 -4.8016 3.2554 3.2554 4.6208 4.6208 4.8143 4.8143 10.5355 10.5355 11.6047 11.6047 12.2455 12.2455 12.4564 12.4564 k = 0.4597 0.2654 0.3358 ( 1746 PWs) bands (ev): -28.0251 -28.0251 -10.9083 -10.9083 -9.8601 -9.8601 -9.6880 -9.6880 -4.8083 -4.8083 3.2839 3.2839 4.6170 4.6170 4.8150 4.8150 10.5266 10.5266 11.5546 11.5546 12.2412 12.2412 12.4967 12.4967 k = 0.4556 0.2631 0.3490 ( 1748 PWs) bands (ev): -28.0250 -28.0250 -10.9081 -10.9081 -9.8586 -9.8586 -9.6907 -9.6907 -4.8156 -4.8156 3.3148 3.3148 4.6122 4.6122 4.8162 4.8162 10.5130 10.5130 11.5083 11.5083 12.2380 12.2380 12.5381 12.5381 k = 0.4516 0.2607 0.3622 ( 1747 PWs) bands (ev): -28.0248 -28.0248 -10.9078 -10.9078 -9.8569 -9.8569 -9.6936 -9.6936 -4.8233 -4.8233 3.3483 3.3483 4.6064 4.6064 4.8182 4.8182 10.4932 10.4932 11.4682 11.4682 12.2360 12.2360 12.5789 12.5789 k = 0.4476 0.2584 0.3753 ( 1746 PWs) bands (ev): -28.0247 -28.0247 -10.9075 -10.9075 -9.8551 -9.8551 -9.6966 -9.6966 -4.8314 -4.8314 3.3841 3.3841 4.5995 4.5995 4.8210 4.8210 10.4661 10.4661 11.4364 11.4364 12.2356 12.2356 12.6173 12.6173 k = 0.4435 0.2561 0.3885 ( 1746 PWs) bands (ev): -28.0245 -28.0245 -10.9072 -10.9072 -9.8531 -9.8531 -9.6997 -9.6997 -4.8399 -4.8399 3.4221 3.4221 4.5916 4.5916 4.8245 4.8245 10.4308 10.4308 11.4144 11.4144 12.2370 12.2370 12.6509 12.6509 k = 0.4395 0.2538 0.4017 ( 1742 PWs) bands (ev): -28.0244 -28.0244 -10.9070 -10.9070 -9.8511 -9.8511 -9.7030 -9.7030 -4.8487 -4.8487 3.4621 3.4621 4.5825 4.5825 4.8289 4.8289 10.3870 10.3870 11.4033 11.4033 12.2404 12.2404 12.6773 12.6773 k = 0.4355 0.2514 0.4148 ( 1736 PWs) bands (ev): -28.0242 -28.0242 -10.9067 -10.9067 -9.8489 -9.8489 -9.7064 -9.7064 -4.8577 -4.8577 3.5040 3.5040 4.5723 4.5723 4.8341 4.8341 10.3352 10.3352 11.4032 11.4032 12.2458 12.2458 12.6937 12.6937 k = 0.4315 0.2491 0.4280 ( 1739 PWs) bands (ev): -28.0241 -28.0241 -10.9064 -10.9064 -9.8467 -9.8467 -9.7098 -9.7098 -4.8669 -4.8669 3.5477 3.5477 4.5610 4.5610 4.8400 4.8400 10.2762 10.2762 11.4136 11.4136 12.2535 12.2535 12.6978 12.6978 k = 0.4274 0.2468 0.4412 ( 1744 PWs) bands (ev): -28.0239 -28.0239 -10.9062 -10.9062 -9.8444 -9.8444 -9.7132 -9.7132 -4.8763 -4.8763 3.5929 3.5929 4.5487 4.5487 4.8467 4.8467 10.2112 10.2112 11.4338 11.4338 12.2635 12.2635 12.6884 12.6884 k = 0.4234 0.2444 0.4543 ( 1744 PWs) bands (ev): -28.0237 -28.0237 -10.9060 -10.9060 -9.8420 -9.8420 -9.7166 -9.7166 -4.8857 -4.8857 3.6395 3.6395 4.5354 4.5354 4.8542 4.8542 10.1416 10.1416 11.4627 11.4627 12.2759 12.2759 12.6659 12.6659 k = 0.4194 0.2421 0.4675 ( 1746 PWs) bands (ev): -28.0236 -28.0236 -10.9058 -10.9058 -9.8396 -9.8396 -9.7200 -9.7200 -4.8951 -4.8951 3.6874 3.6874 4.5213 4.5213 4.8622 4.8622 10.0684 10.0684 11.4993 11.4993 12.2908 12.2908 12.6327 12.6327 k = 0.4153 0.2398 0.4807 ( 1747 PWs) bands (ev): -28.0234 -28.0234 -10.9056 -10.9056 -9.8372 -9.8372 -9.7234 -9.7234 -4.9045 -4.9045 3.7362 3.7362 4.5063 4.5063 4.8709 4.8709 9.9929 9.9929 11.5427 11.5427 12.3080 12.3080 12.5919 12.5919 k = 0.4113 0.2375 0.4938 ( 1740 PWs) bands (ev): -28.0233 -28.0233 -10.9054 -10.9054 -9.8347 -9.8347 -9.7266 -9.7266 -4.9138 -4.9138 3.7858 3.7858 4.4905 4.4905 4.8802 4.8802 9.9160 9.9160 11.5920 11.5920 12.3276 12.3276 12.5469 12.5469 k = 0.4073 0.2351 0.5070 ( 1742 PWs) bands (ev): -28.0231 -28.0231 -10.9053 -10.9053 -9.8323 -9.8323 -9.7297 -9.7297 -4.9229 -4.9229 3.8361 3.8361 4.4740 4.4740 4.8899 4.8899 9.8385 9.8385 11.6465 11.6465 12.3494 12.3494 12.5006 12.5006 k = 0.4032 0.2328 0.5202 ( 1742 PWs) bands (ev): -28.0230 -28.0230 -10.9051 -10.9051 -9.8299 -9.8299 -9.7326 -9.7326 -4.9319 -4.9319 3.8867 3.8867 4.4570 4.4570 4.9002 4.9002 9.7609 9.7609 11.7053 11.7053 12.3725 12.3725 12.4560 12.4560 k = 0.3992 0.2305 0.5334 ( 1738 PWs) bands (ev): -28.0229 -28.0229 -10.9050 -10.9050 -9.8276 -9.8276 -9.7354 -9.7354 -4.9406 -4.9406 3.9374 3.9374 4.4396 4.4396 4.9110 4.9110 9.6838 9.6838 11.7679 11.7679 12.3891 12.3891 12.4226 12.4226 k = 0.3952 0.2281 0.5465 ( 1738 PWs) bands (ev): -28.0228 -28.0228 -10.9049 -10.9049 -9.8255 -9.8255 -9.7378 -9.7378 -4.9491 -4.9491 3.9878 3.9878 4.4219 4.4219 4.9222 4.9222 9.6077 9.6077 11.8335 11.8335 12.3649 12.3649 12.4359 12.4359 k = 0.3911 0.2258 0.5597 ( 1738 PWs) bands (ev): -28.0227 -28.0227 -10.9047 -10.9047 -9.8234 -9.8234 -9.7400 -9.7400 -4.9573 -4.9573 4.0376 4.0376 4.4043 4.4043 4.9339 4.9339 9.5329 9.5329 11.9012 11.9012 12.3320 12.3320 12.4649 12.4649 k = 0.3871 0.2235 0.5729 ( 1738 PWs) bands (ev): -28.0226 -28.0226 -10.9046 -10.9046 -9.8215 -9.8215 -9.7419 -9.7419 -4.9651 -4.9651 4.0860 4.0860 4.3874 4.3874 4.9460 4.9460 9.4597 9.4597 11.9701 11.9701 12.3036 12.3036 12.4970 12.4970 k = 0.3831 0.2212 0.5860 ( 1740 PWs) bands (ev): -28.0225 -28.0225 -10.9044 -10.9044 -9.8198 -9.8198 -9.7434 -9.7434 -4.9727 -4.9727 4.1317 4.1317 4.3724 4.3724 4.9585 4.9585 9.3883 9.3883 12.0384 12.0384 12.2821 12.2821 12.5308 12.5308 k = 0.3790 0.2188 0.5992 ( 1736 PWs) bands (ev): -28.0224 -28.0224 -10.9043 -10.9043 -9.8184 -9.8184 -9.7445 -9.7445 -4.9798 -4.9798 4.1723 4.1723 4.3617 4.3617 4.9713 4.9713 9.3189 9.3189 12.1033 12.1033 12.2696 12.2696 12.5659 12.5659 k = 0.3750 0.2165 0.6124 ( 1738 PWs) bands (ev): -28.0224 -28.0224 -10.9041 -10.9041 -9.8171 -9.8171 -9.7453 -9.7453 -4.9866 -4.9866 4.2027 4.2027 4.3602 4.3602 4.9846 4.9846 9.2516 9.2516 12.1582 12.1582 12.2705 12.2705 12.6015 12.6015 k = 0.6250-0.0722 0.4082 ( 1738 PWs) bands (ev): -28.0224 -28.0224 -10.9041 -10.9041 -9.8171 -9.8171 -9.7453 -9.7453 -4.9866 -4.9866 4.2027 4.2027 4.3602 4.3602 4.9846 4.9846 9.2516 9.2516 12.1582 12.1582 12.2705 12.2705 12.6015 12.6015 k = 0.6181-0.0842 0.4082 ( 1738 PWs) bands (ev): -28.0223 -28.0223 -10.9037 -10.9037 -9.8152 -9.8152 -9.7460 -9.7460 -4.9980 -4.9980 4.2323 4.2323 4.3810 4.3810 5.0082 5.0082 9.1395 9.1395 12.2237 12.2237 12.2893 12.2893 12.6573 12.6573 k = 0.6111-0.0962 0.4082 ( 1744 PWs) bands (ev): -28.0223 -28.0223 -10.9033 -10.9033 -9.8135 -9.8135 -9.7465 -9.7465 -5.0096 -5.0096 4.2415 4.2415 4.4245 4.4245 5.0326 5.0326 9.0309 9.0309 12.2140 12.2140 12.3499 12.3499 12.6538 12.6538 k = 0.6042-0.1083 0.4082 ( 1744 PWs) bands (ev): -28.0222 -28.0222 -10.9029 -10.9029 -9.8119 -9.8119 -9.7466 -9.7466 -5.0211 -5.0211 4.2390 4.2390 4.4819 4.4819 5.0574 5.0574 8.9261 8.9261 12.1505 12.1505 12.4296 12.4296 12.5787 12.5787 k = 0.5972-0.1203 0.4082 ( 1740 PWs) bands (ev): -28.0222 -28.0222 -10.9025 -10.9025 -9.8106 -9.8106 -9.7464 -9.7464 -5.0324 -5.0324 4.2317 4.2317 4.5453 4.5453 5.0827 5.0827 8.8250 8.8250 12.0618 12.0618 12.4790 12.4790 12.5106 12.5106 k = 0.5903-0.1323 0.4082 ( 1736 PWs) bands (ev): -28.0222 -28.0222 -10.9021 -10.9021 -9.8096 -9.8096 -9.7458 -9.7458 -5.0435 -5.0435 4.2228 4.2228 4.6111 4.6111 5.1082 5.1082 8.7280 8.7280 11.9621 11.9621 12.3844 12.3844 12.5881 12.5881 k = 0.5833-0.1443 0.4082 ( 1730 PWs) bands (ev): -28.0222 -28.0222 -10.9017 -10.9017 -9.8087 -9.8087 -9.7450 -9.7450 -5.0543 -5.0543 4.2136 4.2136 4.6773 4.6773 5.1340 5.1340 8.6351 8.6351 11.8594 11.8594 12.2951 12.2951 12.6554 12.6554 k = 0.5764-0.1564 0.4082 ( 1726 PWs) bands (ev): -28.0221 -28.0221 -10.9013 -10.9013 -9.8081 -9.8081 -9.7440 -9.7440 -5.0646 -5.0646 4.2045 4.2045 4.7425 4.7425 5.1600 5.1600 8.5467 8.5467 11.7583 11.7583 12.2118 12.2118 12.6962 12.6962 k = 0.5694-0.1684 0.4082 ( 1722 PWs) bands (ev): -28.0221 -28.0221 -10.9009 -10.9009 -9.8077 -9.8077 -9.7427 -9.7427 -5.0743 -5.0743 4.1960 4.1960 4.8055 4.8055 5.1861 5.1861 8.4630 8.4630 11.6614 11.6614 12.1346 12.1346 12.7241 12.7241 k = 0.5625-0.1804 0.4082 ( 1722 PWs) bands (ev): -28.0221 -28.0221 -10.9005 -10.9005 -9.8075 -9.8075 -9.7413 -9.7413 -5.0835 -5.0835 4.1881 4.1881 4.8652 4.8652 5.2124 5.2124 8.3845 8.3845 11.5704 11.5704 12.0639 12.0639 12.7486 12.7486 k = 0.5556-0.1925 0.4082 ( 1726 PWs) bands (ev): -28.0221 -28.0221 -10.9002 -10.9002 -9.8074 -9.8074 -9.7399 -9.7399 -5.0918 -5.0918 4.1809 4.1809 4.9203 4.9203 5.2388 5.2388 8.3116 8.3116 11.4864 11.4864 12.0000 12.0000 12.7709 12.7709 k = 0.5486-0.2045 0.4082 ( 1740 PWs) bands (ev): -28.0221 -28.0221 -10.8999 -10.8999 -9.8074 -9.8074 -9.7385 -9.7385 -5.0994 -5.0994 4.1744 4.1744 4.9699 4.9699 5.2652 5.2652 8.2448 8.2448 11.4104 11.4104 11.9429 11.9429 12.7908 12.7908 k = 0.5417-0.2165 0.4082 ( 1740 PWs) bands (ev): -28.0221 -28.0221 -10.8996 -10.8996 -9.8075 -9.8075 -9.7372 -9.7372 -5.1061 -5.1061 4.1688 4.1688 5.0131 5.0131 5.2913 5.2913 8.1848 8.1848 11.3433 11.3433 11.8930 11.8930 12.8084 12.8084 k = 0.5347-0.2285 0.4082 ( 1740 PWs) bands (ev): -28.0221 -28.0221 -10.8994 -10.8994 -9.8076 -9.8076 -9.7359 -9.7359 -5.1119 -5.1119 4.1641 4.1641 5.0493 5.0493 5.3165 5.3165 8.1322 8.1322 11.2855 11.2855 11.8504 11.8504 12.8235 12.8235 k = 0.5278-0.2406 0.4082 ( 1736 PWs) bands (ev): -28.0221 -28.0221 -10.8992 -10.8992 -9.8077 -9.8077 -9.7349 -9.7349 -5.1167 -5.1167 4.1602 4.1602 5.0782 5.0782 5.3397 5.3397 8.0879 8.0879 11.2376 11.2376 11.8154 11.8154 12.8359 12.8359 k = 0.5208-0.2526 0.4082 ( 1728 PWs) bands (ev): -28.0221 -28.0221 -10.8991 -10.8991 -9.8078 -9.8078 -9.7340 -9.7340 -5.1205 -5.1205 4.1571 4.1571 5.1002 5.1002 5.3597 5.3597 8.0525 8.0525 11.1999 11.1999 11.7879 11.7879 12.8457 12.8457 k = 0.5139-0.2646 0.4082 ( 1728 PWs) bands (ev): -28.0221 -28.0221 -10.8990 -10.8990 -9.8079 -9.8079 -9.7334 -9.7334 -5.1233 -5.1233 4.1549 4.1549 5.1155 5.1155 5.3751 5.3751 8.0266 8.0266 11.1728 11.1728 11.7683 11.7683 12.8527 12.8527 k = 0.5069-0.2766 0.4082 ( 1724 PWs) bands (ev): -28.0221 -28.0221 -10.8989 -10.8989 -9.8080 -9.8080 -9.7330 -9.7330 -5.1249 -5.1249 4.1536 4.1536 5.1245 5.1245 5.3848 5.3848 8.0109 8.0109 11.1564 11.1564 11.7564 11.7564 12.8570 12.8570 k = 0.5000-0.2887 0.4082 ( 1724 PWs) bands (ev): -28.0221 -28.0221 -10.8989 -10.8989 -9.8080 -9.8080 -9.7328 -9.7328 -5.1254 -5.1254 4.1532 4.1532 5.1275 5.1275 5.3882 5.3882 8.0056 8.0056 11.1509 11.1509 11.7525 11.7525 12.8584 12.8584 Writing output data file SrSe.save init_run : 0.13s CPU 0.24s WALL ( 1 calls) electrons : 35.68s CPU 36.78s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 35.68s CPU 36.78s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 337 calls) cegterg : 33.34s CPU 34.14s WALL ( 339 calls) Called by sum_band: Called by *egterg: h_psi : 15.52s CPU 16.37s WALL ( 6275 calls) s_psi : 0.43s CPU 0.52s WALL ( 6275 calls) g_psi : 0.08s CPU 0.05s WALL ( 5599 calls) cdiaghg : 16.29s CPU 16.37s WALL ( 5936 calls) cegterg:over : 1.06s CPU 1.02s WALL ( 5599 calls) cegterg:upda : 0.75s CPU 0.79s WALL ( 5599 calls) cegterg:last : 0.44s CPU 0.43s WALL ( 1077 calls) cdiaghg:chol : 0.87s CPU 0.83s WALL ( 5936 calls) cdiaghg:inve : 0.25s CPU 0.25s WALL ( 5936 calls) cdiaghg:para : 1.15s CPU 1.10s WALL ( 11872 calls) Called by h_psi: h_psi:vloc : 14.24s CPU 15.10s WALL ( 6275 calls) h_psi:vnl : 1.22s CPU 1.24s WALL ( 6275 calls) add_vuspsi : 0.62s CPU 0.64s WALL ( 6275 calls) General routines calbec : 0.59s CPU 0.58s WALL ( 6275 calls) fft : 0.01s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 13.18s CPU 14.02s WALL ( 334672 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.04s CPU 0.09s WALL ( 674 calls) Parallel routines fft_scatter : 6.60s CPU 6.91s WALL ( 334695 calls) PWSCF : 41.93s CPU 55.77s WALL This run was terminated on: 21:15: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=