Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 5:37 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: ./K2Se.save/ file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 33 9 1657 743 117 Max 57 34 10 1660 757 121 Sum 2017 1189 349 59679 26933 4279 bravais-lattice index = 14 lattice parameter (alat) = 10.2570 a.u. unit-cell volume = 763.0297 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.256963 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) K 9.00 39.09830 K( 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= 278 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035971 k( 2) = ( 0.0121951 -0.0070409 0.0099573), wk = 0.0035971 k( 3) = ( 0.0243902 -0.0140817 0.0199145), wk = 0.0035971 k( 4) = ( 0.0365854 -0.0211226 0.0298718), wk = 0.0035971 k( 5) = ( 0.0487805 -0.0281634 0.0398291), wk = 0.0035971 k( 6) = ( 0.0609756 -0.0352043 0.0497864), wk = 0.0035971 k( 7) = ( 0.0731707 -0.0422451 0.0597437), wk = 0.0035971 k( 8) = ( 0.0853658 -0.0492860 0.0697009), wk = 0.0035971 k( 9) = ( 0.0975610 -0.0563269 0.0796582), wk = 0.0035971 k( 10) = ( 0.1097561 -0.0633677 0.0896155), wk = 0.0035971 k( 11) = ( 0.1219512 -0.0704086 0.0995728), wk = 0.0035971 k( 12) = ( 0.1341463 -0.0774494 0.1095300), wk = 0.0035971 k( 13) = ( 0.1463415 -0.0844903 0.1194873), wk = 0.0035971 k( 14) = ( 0.1585366 -0.0915311 0.1294446), wk = 0.0035971 k( 15) = ( 0.1707317 -0.0985720 0.1394019), wk = 0.0035971 k( 16) = ( 0.1829268 -0.1056129 0.1493591), wk = 0.0035971 k( 17) = ( 0.1951219 -0.1126537 0.1593164), wk = 0.0035971 k( 18) = ( 0.2073171 -0.1196946 0.1692737), wk = 0.0035971 k( 19) = ( 0.2195122 -0.1267354 0.1792310), wk = 0.0035971 k( 20) = ( 0.2317073 -0.1337763 0.1891882), wk = 0.0035971 k( 21) = ( 0.2439024 -0.1408171 0.1991455), wk = 0.0035971 k( 22) = ( 0.2560976 -0.1478580 0.2091028), wk = 0.0035971 k( 23) = ( 0.2682927 -0.1548989 0.2190601), wk = 0.0035971 k( 24) = ( 0.2804878 -0.1619397 0.2290173), wk = 0.0035971 k( 25) = ( 0.2926829 -0.1689806 0.2389746), wk = 0.0035971 k( 26) = ( 0.3048781 -0.1760214 0.2489319), wk = 0.0035971 k( 27) = ( 0.3170732 -0.1830623 0.2588892), wk = 0.0035971 k( 28) = ( 0.3292683 -0.1901031 0.2688464), wk = 0.0035971 k( 29) = ( 0.3414634 -0.1971440 0.2788037), wk = 0.0035971 k( 30) = ( 0.3536585 -0.2041849 0.2887610), wk = 0.0035971 k( 31) = ( 0.3658537 -0.2112257 0.2987183), wk = 0.0035971 k( 32) = ( 0.3780488 -0.2182666 0.3086755), wk = 0.0035971 k( 33) = ( 0.3902439 -0.2253074 0.3186328), wk = 0.0035971 k( 34) = ( 0.4024390 -0.2323483 0.3285901), wk = 0.0035971 k( 35) = ( 0.4146341 -0.2393891 0.3385474), wk = 0.0035971 k( 36) = ( 0.4268293 -0.2464300 0.3485046), wk = 0.0035971 k( 37) = ( 0.4390244 -0.2534708 0.3584619), wk = 0.0035971 k( 38) = ( 0.4512195 -0.2605117 0.3684192), wk = 0.0035971 k( 39) = ( 0.4634146 -0.2675526 0.3783765), wk = 0.0035971 k( 40) = ( 0.4756098 -0.2745934 0.3883337), wk = 0.0035971 k( 41) = ( 0.4878049 -0.2816343 0.3982910), wk = 0.0035971 k( 42) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0035971 k( 43) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0035971 k( 44) = ( 0.5000000 -0.2749287 0.4179685), wk = 0.0035971 k( 45) = ( 0.5000000 -0.2611823 0.4276887), wk = 0.0035971 k( 46) = ( 0.5000000 -0.2474358 0.4374089), wk = 0.0035971 k( 47) = ( 0.5000000 -0.2336894 0.4471291), wk = 0.0035971 k( 48) = ( 0.5000000 -0.2199430 0.4568493), wk = 0.0035971 k( 49) = ( 0.5000000 -0.2061965 0.4665695), wk = 0.0035971 k( 50) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0035971 k( 51) = ( 0.5000000 -0.1787036 0.4860099), wk = 0.0035971 k( 52) = ( 0.5000000 -0.1649572 0.4957301), wk = 0.0035971 k( 53) = ( 0.5000000 -0.1512108 0.5054503), wk = 0.0035971 k( 54) = ( 0.5000000 -0.1374644 0.5151705), wk = 0.0035971 k( 55) = ( 0.5000000 -0.1237179 0.5248907), wk = 0.0035971 k( 56) = ( 0.5000000 -0.1099715 0.5346109), wk = 0.0035971 k( 57) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0035971 k( 58) = ( 0.5000000 -0.0824786 0.5540513), wk = 0.0035971 k( 59) = ( 0.5000000 -0.0687322 0.5637714), wk = 0.0035971 k( 60) = ( 0.5000000 -0.0549857 0.5734916), wk = 0.0035971 k( 61) = ( 0.5000000 -0.0412393 0.5832118), wk = 0.0035971 k( 62) = ( 0.5000000 -0.0274929 0.5929320), wk = 0.0035971 k( 63) = ( 0.5000000 -0.0137464 0.6026522), wk = 0.0035971 k( 64) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0035971 k( 65) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0035971 k( 66) = ( 0.4916667 0.0144338 0.6123724), wk = 0.0035971 k( 67) = ( 0.4833333 0.0288675 0.6123724), wk = 0.0035971 k( 68) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0035971 k( 69) = ( 0.4666667 0.0577350 0.6123724), wk = 0.0035971 k( 70) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0035971 k( 71) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0035971 k( 72) = ( 0.4416667 0.1010363 0.6123724), wk = 0.0035971 k( 73) = ( 0.4333333 0.1154701 0.6123724), wk = 0.0035971 k( 74) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0035971 k( 75) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0035971 k( 76) = ( 0.4083333 0.1587713 0.6123724), wk = 0.0035971 k( 77) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0035971 k( 78) = ( 0.3916667 0.1876388 0.6123724), wk = 0.0035971 k( 79) = ( 0.3833333 0.2020726 0.6123724), wk = 0.0035971 k( 80) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0035971 k( 81) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0035971 k( 82) = ( 0.3664773 0.2115858 0.5984549), wk = 0.0035971 k( 83) = ( 0.3579545 0.2066652 0.5845373), wk = 0.0035971 k( 84) = ( 0.3494318 0.2017446 0.5706198), wk = 0.0035971 k( 85) = ( 0.3409091 0.1968240 0.5567022), wk = 0.0035971 k( 86) = ( 0.3323864 0.1919034 0.5427847), wk = 0.0035971 k( 87) = ( 0.3238636 0.1869828 0.5288671), wk = 0.0035971 k( 88) = ( 0.3153409 0.1820622 0.5149495), wk = 0.0035971 k( 89) = ( 0.3068182 0.1771416 0.5010320), wk = 0.0035971 k( 90) = ( 0.2982955 0.1722210 0.4871144), wk = 0.0035971 k( 91) = ( 0.2897727 0.1673004 0.4731969), wk = 0.0035971 k( 92) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0035971 k( 93) = ( 0.2727273 0.1574592 0.4453618), wk = 0.0035971 k( 94) = ( 0.2642045 0.1525386 0.4314442), wk = 0.0035971 k( 95) = ( 0.2556818 0.1476180 0.4175267), wk = 0.0035971 k( 96) = ( 0.2471591 0.1426974 0.4036091), wk = 0.0035971 k( 97) = ( 0.2386364 0.1377768 0.3896916), wk = 0.0035971 k( 98) = ( 0.2301136 0.1328562 0.3757740), wk = 0.0035971 k( 99) = ( 0.2215909 0.1279356 0.3618564), wk = 0.0035971 k( 100) = ( 0.2130682 0.1230150 0.3479389), wk = 0.0035971 k( 101) = ( 0.2045454 0.1180944 0.3340213), wk = 0.0035971 k( 102) = ( 0.1960227 0.1131738 0.3201038), wk = 0.0035971 k( 103) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0035971 k( 104) = ( 0.1789773 0.1033326 0.2922687), wk = 0.0035971 k( 105) = ( 0.1704546 0.0984120 0.2783511), wk = 0.0035971 k( 106) = ( 0.1619318 0.0934914 0.2644336), wk = 0.0035971 k( 107) = ( 0.1534091 0.0885708 0.2505160), wk = 0.0035971 k( 108) = ( 0.1448864 0.0836502 0.2365984), wk = 0.0035971 k( 109) = ( 0.1363636 0.0787296 0.2226809), wk = 0.0035971 k( 110) = ( 0.1278409 0.0738090 0.2087633), wk = 0.0035971 k( 111) = ( 0.1193182 0.0688884 0.1948458), wk = 0.0035971 k( 112) = ( 0.1107955 0.0639678 0.1809282), wk = 0.0035971 k( 113) = ( 0.1022727 0.0590472 0.1670107), wk = 0.0035971 k( 114) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0035971 k( 115) = ( 0.0852273 0.0492060 0.1391756), wk = 0.0035971 k( 116) = ( 0.0767045 0.0442854 0.1252580), wk = 0.0035971 k( 117) = ( 0.0681818 0.0393648 0.1113404), wk = 0.0035971 k( 118) = ( 0.0596591 0.0344442 0.0974229), wk = 0.0035971 k( 119) = ( 0.0511364 0.0295236 0.0835053), wk = 0.0035971 k( 120) = ( 0.0426136 0.0246030 0.0695878), wk = 0.0035971 k( 121) = ( 0.0340909 0.0196824 0.0556702), wk = 0.0035971 k( 122) = ( 0.0255682 0.0147618 0.0417527), wk = 0.0035971 k( 123) = ( 0.0170455 0.0098412 0.0278351), wk = 0.0035971 k( 124) = ( 0.0085227 0.0049206 0.0139175), wk = 0.0035971 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035971 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035971 k( 127) = ( 0.0138889 0.0080188 0.0056701), wk = 0.0035971 k( 128) = ( 0.0277778 0.0160375 0.0113402), wk = 0.0035971 k( 129) = ( 0.0416667 0.0240563 0.0170103), wk = 0.0035971 k( 130) = ( 0.0555556 0.0320750 0.0226805), wk = 0.0035971 k( 131) = ( 0.0694444 0.0400938 0.0283506), wk = 0.0035971 k( 132) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0035971 k( 133) = ( 0.0972222 0.0561313 0.0396908), wk = 0.0035971 k( 134) = ( 0.1111111 0.0641500 0.0453609), wk = 0.0035971 k( 135) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0035971 k( 136) = ( 0.1388889 0.0801875 0.0567012), wk = 0.0035971 k( 137) = ( 0.1527778 0.0882063 0.0623713), wk = 0.0035971 k( 138) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0035971 k( 139) = ( 0.1805556 0.1042438 0.0737115), wk = 0.0035971 k( 140) = ( 0.1944444 0.1122625 0.0793816), wk = 0.0035971 k( 141) = ( 0.2083333 0.1202813 0.0850517), wk = 0.0035971 k( 142) = ( 0.2222222 0.1283001 0.0907218), wk = 0.0035971 k( 143) = ( 0.2361111 0.1363188 0.0963920), wk = 0.0035971 k( 144) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0035971 k( 145) = ( 0.2638889 0.1523563 0.1077322), wk = 0.0035971 k( 146) = ( 0.2777778 0.1603751 0.1134023), wk = 0.0035971 k( 147) = ( 0.2916667 0.1683938 0.1190724), wk = 0.0035971 k( 148) = ( 0.3055556 0.1764126 0.1247425), wk = 0.0035971 k( 149) = ( 0.3194444 0.1844313 0.1304126), wk = 0.0035971 k( 150) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0035971 k( 151) = ( 0.3472222 0.2004688 0.1417529), wk = 0.0035971 k( 152) = ( 0.3611111 0.2084876 0.1474230), wk = 0.0035971 k( 153) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0035971 k( 154) = ( 0.3888889 0.2245251 0.1587632), wk = 0.0035971 k( 155) = ( 0.4027778 0.2325439 0.1644333), wk = 0.0035971 k( 156) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0035971 k( 157) = ( 0.4305556 0.2485814 0.1757736), wk = 0.0035971 k( 158) = ( 0.4444444 0.2566001 0.1814437), wk = 0.0035971 k( 159) = ( 0.4583333 0.2646189 0.1871138), wk = 0.0035971 k( 160) = ( 0.4722222 0.2726376 0.1927839), wk = 0.0035971 k( 161) = ( 0.4861111 0.2806564 0.1984540), wk = 0.0035971 k( 162) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0035971 k( 163) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0035971 k( 164) = ( 0.5048077 0.2747965 0.2119751), wk = 0.0035971 k( 165) = ( 0.5096154 0.2609179 0.2198260), wk = 0.0035971 k( 166) = ( 0.5144231 0.2470393 0.2276769), wk = 0.0035971 k( 167) = ( 0.5192308 0.2331607 0.2355279), wk = 0.0035971 k( 168) = ( 0.5240385 0.2192821 0.2433788), wk = 0.0035971 k( 169) = ( 0.5288462 0.2054035 0.2512297), wk = 0.0035971 k( 170) = ( 0.5336538 0.1915248 0.2590806), wk = 0.0035971 k( 171) = ( 0.5384615 0.1776462 0.2669316), wk = 0.0035971 k( 172) = ( 0.5432692 0.1637676 0.2747825), wk = 0.0035971 k( 173) = ( 0.5480769 0.1498890 0.2826334), wk = 0.0035971 k( 174) = ( 0.5528846 0.1360104 0.2904844), wk = 0.0035971 k( 175) = ( 0.5576923 0.1221318 0.2983353), wk = 0.0035971 k( 176) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0035971 k( 177) = ( 0.5673077 0.0943746 0.3140371), wk = 0.0035971 k( 178) = ( 0.5721154 0.0804960 0.3218881), wk = 0.0035971 k( 179) = ( 0.5769231 0.0666173 0.3297390), wk = 0.0035971 k( 180) = ( 0.5817308 0.0527387 0.3375899), wk = 0.0035971 k( 181) = ( 0.5865385 0.0388601 0.3454409), wk = 0.0035971 k( 182) = ( 0.5913462 0.0249815 0.3532918), wk = 0.0035971 k( 183) = ( 0.5961538 0.0111029 0.3611427), wk = 0.0035971 k( 184) = ( 0.6009615 -0.0027757 0.3689936), wk = 0.0035971 k( 185) = ( 0.6057692 -0.0166543 0.3768446), wk = 0.0035971 k( 186) = ( 0.6105769 -0.0305329 0.3846955), wk = 0.0035971 k( 187) = ( 0.6153846 -0.0444116 0.3925464), wk = 0.0035971 k( 188) = ( 0.6201923 -0.0582902 0.4003974), wk = 0.0035971 k( 189) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0035971 k( 190) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0035971 k( 191) = ( 0.6166667 -0.0673575 0.4218566), wk = 0.0035971 k( 192) = ( 0.6083333 -0.0625463 0.4354648), wk = 0.0035971 k( 193) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0035971 k( 194) = ( 0.5916667 -0.0529238 0.4626814), wk = 0.0035971 k( 195) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0035971 k( 196) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0035971 k( 197) = ( 0.5666667 -0.0384900 0.5035062), wk = 0.0035971 k( 198) = ( 0.5583333 -0.0336788 0.5171145), wk = 0.0035971 k( 199) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0035971 k( 200) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0035971 k( 201) = ( 0.5333333 -0.0192450 0.5579393), wk = 0.0035971 k( 202) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0035971 k( 203) = ( 0.5166667 -0.0096225 0.5851559), wk = 0.0035971 k( 204) = ( 0.5083333 -0.0048113 0.5987642), wk = 0.0035971 k( 205) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0035971 k( 206) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0035971 k( 207) = ( 0.5000000 0.0099543 0.5982949), wk = 0.0035971 k( 208) = ( 0.5000000 0.0199086 0.5842174), wk = 0.0035971 k( 209) = ( 0.5000000 0.0298629 0.5701399), wk = 0.0035971 k( 210) = ( 0.5000000 0.0398173 0.5560623), wk = 0.0035971 k( 211) = ( 0.5000000 0.0497716 0.5419848), wk = 0.0035971 k( 212) = ( 0.5000000 0.0597259 0.5279073), wk = 0.0035971 k( 213) = ( 0.5000000 0.0696802 0.5138297), wk = 0.0035971 k( 214) = ( 0.5000000 0.0796345 0.4997522), wk = 0.0035971 k( 215) = ( 0.5000000 0.0895888 0.4856747), wk = 0.0035971 k( 216) = ( 0.5000000 0.0995432 0.4715972), wk = 0.0035971 k( 217) = ( 0.5000000 0.1094975 0.4575196), wk = 0.0035971 k( 218) = ( 0.5000000 0.1194518 0.4434421), wk = 0.0035971 k( 219) = ( 0.5000000 0.1294061 0.4293646), wk = 0.0035971 k( 220) = ( 0.5000000 0.1393604 0.4152870), wk = 0.0035971 k( 221) = ( 0.5000000 0.1493147 0.4012095), wk = 0.0035971 k( 222) = ( 0.5000000 0.1592690 0.3871320), wk = 0.0035971 k( 223) = ( 0.5000000 0.1692233 0.3730545), wk = 0.0035971 k( 224) = ( 0.5000000 0.1791777 0.3589770), wk = 0.0035971 k( 225) = ( 0.5000000 0.1891320 0.3448994), wk = 0.0035971 k( 226) = ( 0.5000000 0.1990863 0.3308219), wk = 0.0035971 k( 227) = ( 0.5000000 0.2090406 0.3167444), wk = 0.0035971 k( 228) = ( 0.5000000 0.2189949 0.3026668), wk = 0.0035971 k( 229) = ( 0.5000000 0.2289492 0.2885893), wk = 0.0035971 k( 230) = ( 0.5000000 0.2389036 0.2745118), wk = 0.0035971 k( 231) = ( 0.5000000 0.2488579 0.2604343), wk = 0.0035971 k( 232) = ( 0.5000000 0.2588122 0.2463567), wk = 0.0035971 k( 233) = ( 0.5000000 0.2687665 0.2322792), wk = 0.0035971 k( 234) = ( 0.5000000 0.2787208 0.2182017), wk = 0.0035971 k( 235) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0035971 k( 236) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0035971 k( 237) = ( 0.4951923 0.2858994 0.2198260), wk = 0.0035971 k( 238) = ( 0.4903846 0.2831237 0.2355279), wk = 0.0035971 k( 239) = ( 0.4855769 0.2803480 0.2512297), wk = 0.0035971 k( 240) = ( 0.4807692 0.2775722 0.2669316), wk = 0.0035971 k( 241) = ( 0.4759615 0.2747965 0.2826334), wk = 0.0035971 k( 242) = ( 0.4711538 0.2720208 0.2983353), wk = 0.0035971 k( 243) = ( 0.4663462 0.2692451 0.3140371), wk = 0.0035971 k( 244) = ( 0.4615385 0.2664694 0.3297390), wk = 0.0035971 k( 245) = ( 0.4567308 0.2636936 0.3454409), wk = 0.0035971 k( 246) = ( 0.4519231 0.2609179 0.3611427), wk = 0.0035971 k( 247) = ( 0.4471154 0.2581422 0.3768446), wk = 0.0035971 k( 248) = ( 0.4423077 0.2553665 0.3925464), wk = 0.0035971 k( 249) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0035971 k( 250) = ( 0.4326923 0.2498150 0.4239501), wk = 0.0035971 k( 251) = ( 0.4278846 0.2470393 0.4396520), wk = 0.0035971 k( 252) = ( 0.4230769 0.2442636 0.4553539), wk = 0.0035971 k( 253) = ( 0.4182692 0.2414879 0.4710557), wk = 0.0035971 k( 254) = ( 0.4134615 0.2387121 0.4867576), wk = 0.0035971 k( 255) = ( 0.4086538 0.2359364 0.5024594), wk = 0.0035971 k( 256) = ( 0.4038462 0.2331607 0.5181613), wk = 0.0035971 k( 257) = ( 0.3990385 0.2303850 0.5338632), wk = 0.0035971 k( 258) = ( 0.3942308 0.2276092 0.5495650), wk = 0.0035971 k( 259) = ( 0.3894231 0.2248335 0.5652669), wk = 0.0035971 k( 260) = ( 0.3846154 0.2220578 0.5809687), wk = 0.0035971 k( 261) = ( 0.3798077 0.2192821 0.5966706), wk = 0.0035971 k( 262) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0035971 k( 263) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0035971 k( 264) = ( 0.6166667 -0.0866025 0.4082483), wk = 0.0035971 k( 265) = ( 0.6083333 -0.1010363 0.4082483), wk = 0.0035971 k( 266) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0035971 k( 267) = ( 0.5916667 -0.1299038 0.4082483), wk = 0.0035971 k( 268) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0035971 k( 269) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0035971 k( 270) = ( 0.5666667 -0.1732051 0.4082483), wk = 0.0035971 k( 271) = ( 0.5583333 -0.1876388 0.4082483), wk = 0.0035971 k( 272) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0035971 k( 273) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0035971 k( 274) = ( 0.5333333 -0.2309401 0.4082483), wk = 0.0035971 k( 275) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0035971 k( 276) = ( 0.5166667 -0.2598076 0.4082483), wk = 0.0035971 k( 277) = ( 0.5083333 -0.2742414 0.4082483), wk = 0.0035971 k( 278) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0035971 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035971 k( 2) = ( 0.0121951 0.0000000 0.0121951), wk = 0.0035971 k( 3) = ( 0.0243902 0.0000000 0.0243902), wk = 0.0035971 k( 4) = ( 0.0365854 0.0000000 0.0365854), wk = 0.0035971 k( 5) = ( 0.0487805 0.0000000 0.0487805), wk = 0.0035971 k( 6) = ( 0.0609756 -0.0000000 0.0609756), wk = 0.0035971 k( 7) = ( 0.0731707 -0.0000000 0.0731707), wk = 0.0035971 k( 8) = ( 0.0853658 -0.0000000 0.0853658), wk = 0.0035971 k( 9) = ( 0.0975610 0.0000000 0.0975610), wk = 0.0035971 k( 10) = ( 0.1097561 0.0000000 0.1097561), wk = 0.0035971 k( 11) = ( 0.1219512 -0.0000000 0.1219512), wk = 0.0035971 k( 12) = ( 0.1341463 0.0000000 0.1341463), wk = 0.0035971 k( 13) = ( 0.1463415 -0.0000000 0.1463415), wk = 0.0035971 k( 14) = ( 0.1585366 0.0000000 0.1585366), wk = 0.0035971 k( 15) = ( 0.1707317 -0.0000000 0.1707317), wk = 0.0035971 k( 16) = ( 0.1829268 -0.0000000 0.1829268), wk = 0.0035971 k( 17) = ( 0.1951219 0.0000000 0.1951219), wk = 0.0035971 k( 18) = ( 0.2073171 0.0000000 0.2073171), wk = 0.0035971 k( 19) = ( 0.2195122 0.0000000 0.2195122), wk = 0.0035971 k( 20) = ( 0.2317073 -0.0000000 0.2317073), wk = 0.0035971 k( 21) = ( 0.2439024 -0.0000000 0.2439024), wk = 0.0035971 k( 22) = ( 0.2560976 0.0000000 0.2560976), wk = 0.0035971 k( 23) = ( 0.2682927 0.0000000 0.2682927), wk = 0.0035971 k( 24) = ( 0.2804878 -0.0000000 0.2804878), wk = 0.0035971 k( 25) = ( 0.2926829 0.0000000 0.2926829), wk = 0.0035971 k( 26) = ( 0.3048781 -0.0000000 0.3048781), wk = 0.0035971 k( 27) = ( 0.3170732 -0.0000000 0.3170732), wk = 0.0035971 k( 28) = ( 0.3292683 -0.0000000 0.3292683), wk = 0.0035971 k( 29) = ( 0.3414634 0.0000000 0.3414634), wk = 0.0035971 k( 30) = ( 0.3536585 -0.0000000 0.3536585), wk = 0.0035971 k( 31) = ( 0.3658537 -0.0000000 0.3658537), wk = 0.0035971 k( 32) = ( 0.3780488 0.0000000 0.3780488), wk = 0.0035971 k( 33) = ( 0.3902439 0.0000000 0.3902439), wk = 0.0035971 k( 34) = ( 0.4024390 0.0000000 0.4024390), wk = 0.0035971 k( 35) = ( 0.4146341 0.0000000 0.4146341), wk = 0.0035971 k( 36) = ( 0.4268293 0.0000000 0.4268293), wk = 0.0035971 k( 37) = ( 0.4390244 0.0000000 0.4390244), wk = 0.0035971 k( 38) = ( 0.4512195 -0.0000000 0.4512195), wk = 0.0035971 k( 39) = ( 0.4634146 -0.0000000 0.4634146), wk = 0.0035971 k( 40) = ( 0.4756098 -0.0000000 0.4756098), wk = 0.0035971 k( 41) = ( 0.4878049 -0.0000000 0.4878049), wk = 0.0035971 k( 42) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035971 k( 43) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035971 k( 44) = ( 0.5000000 0.0119048 0.5119048), wk = 0.0035971 k( 45) = ( 0.5000000 0.0238095 0.5238095), wk = 0.0035971 k( 46) = ( 0.5000000 0.0357143 0.5357143), wk = 0.0035971 k( 47) = ( 0.5000000 0.0476190 0.5476190), wk = 0.0035971 k( 48) = ( 0.5000000 0.0595238 0.5595238), wk = 0.0035971 k( 49) = ( 0.5000000 0.0714286 0.5714286), wk = 0.0035971 k( 50) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0035971 k( 51) = ( 0.5000000 0.0952381 0.5952381), wk = 0.0035971 k( 52) = ( 0.5000000 0.1071429 0.6071429), wk = 0.0035971 k( 53) = ( 0.5000000 0.1190476 0.6190476), wk = 0.0035971 k( 54) = ( 0.5000000 0.1309524 0.6309524), wk = 0.0035971 k( 55) = ( 0.5000000 0.1428571 0.6428571), wk = 0.0035971 k( 56) = ( 0.5000000 0.1547619 0.6547619), wk = 0.0035971 k( 57) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0035971 k( 58) = ( 0.5000000 0.1785714 0.6785714), wk = 0.0035971 k( 59) = ( 0.5000000 0.1904762 0.6904762), wk = 0.0035971 k( 60) = ( 0.5000000 0.2023810 0.7023810), wk = 0.0035971 k( 61) = ( 0.5000000 0.2142857 0.7142857), wk = 0.0035971 k( 62) = ( 0.5000000 0.2261905 0.7261905), wk = 0.0035971 k( 63) = ( 0.5000000 0.2380952 0.7380952), wk = 0.0035971 k( 64) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0035971 k( 65) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0035971 k( 66) = ( 0.4916667 0.2583333 0.7500000), wk = 0.0035971 k( 67) = ( 0.4833333 0.2666667 0.7500000), wk = 0.0035971 k( 68) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0035971 k( 69) = ( 0.4666667 0.2833333 0.7500000), wk = 0.0035971 k( 70) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0035971 k( 71) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0035971 k( 72) = ( 0.4416667 0.3083333 0.7500000), wk = 0.0035971 k( 73) = ( 0.4333333 0.3166667 0.7500000), wk = 0.0035971 k( 74) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0035971 k( 75) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0035971 k( 76) = ( 0.4083333 0.3416667 0.7500000), wk = 0.0035971 k( 77) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0035971 k( 78) = ( 0.3916667 0.3583333 0.7500000), wk = 0.0035971 k( 79) = ( 0.3833333 0.3666667 0.7500000), wk = 0.0035971 k( 80) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0035971 k( 81) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0035971 k( 82) = ( 0.3664773 0.3664773 0.7329545), wk = 0.0035971 k( 83) = ( 0.3579545 0.3579545 0.7159091), wk = 0.0035971 k( 84) = ( 0.3494318 0.3494318 0.6988636), wk = 0.0035971 k( 85) = ( 0.3409091 0.3409091 0.6818182), wk = 0.0035971 k( 86) = ( 0.3323864 0.3323864 0.6647727), wk = 0.0035971 k( 87) = ( 0.3238636 0.3238636 0.6477273), wk = 0.0035971 k( 88) = ( 0.3153409 0.3153409 0.6306818), wk = 0.0035971 k( 89) = ( 0.3068182 0.3068182 0.6136364), wk = 0.0035971 k( 90) = ( 0.2982955 0.2982955 0.5965909), wk = 0.0035971 k( 91) = ( 0.2897727 0.2897727 0.5795455), wk = 0.0035971 k( 92) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0035971 k( 93) = ( 0.2727273 0.2727273 0.5454545), wk = 0.0035971 k( 94) = ( 0.2642045 0.2642046 0.5284091), wk = 0.0035971 k( 95) = ( 0.2556818 0.2556818 0.5113636), wk = 0.0035971 k( 96) = ( 0.2471591 0.2471591 0.4943182), wk = 0.0035971 k( 97) = ( 0.2386364 0.2386364 0.4772727), wk = 0.0035971 k( 98) = ( 0.2301136 0.2301136 0.4602273), wk = 0.0035971 k( 99) = ( 0.2215909 0.2215909 0.4431818), wk = 0.0035971 k( 100) = ( 0.2130682 0.2130682 0.4261364), wk = 0.0035971 k( 101) = ( 0.2045454 0.2045455 0.4090909), wk = 0.0035971 k( 102) = ( 0.1960227 0.1960227 0.3920455), wk = 0.0035971 k( 103) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0035971 k( 104) = ( 0.1789773 0.1789773 0.3579545), wk = 0.0035971 k( 105) = ( 0.1704546 0.1704546 0.3409091), wk = 0.0035971 k( 106) = ( 0.1619318 0.1619318 0.3238636), wk = 0.0035971 k( 107) = ( 0.1534091 0.1534091 0.3068182), wk = 0.0035971 k( 108) = ( 0.1448864 0.1448864 0.2897727), wk = 0.0035971 k( 109) = ( 0.1363636 0.1363636 0.2727273), wk = 0.0035971 k( 110) = ( 0.1278409 0.1278409 0.2556818), wk = 0.0035971 k( 111) = ( 0.1193182 0.1193182 0.2386364), wk = 0.0035971 k( 112) = ( 0.1107955 0.1107955 0.2215909), wk = 0.0035971 k( 113) = ( 0.1022727 0.1022727 0.2045454), wk = 0.0035971 k( 114) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0035971 k( 115) = ( 0.0852273 0.0852273 0.1704546), wk = 0.0035971 k( 116) = ( 0.0767045 0.0767045 0.1534091), wk = 0.0035971 k( 117) = ( 0.0681818 0.0681818 0.1363636), wk = 0.0035971 k( 118) = ( 0.0596591 0.0596591 0.1193182), wk = 0.0035971 k( 119) = ( 0.0511364 0.0511364 0.1022727), wk = 0.0035971 k( 120) = ( 0.0426136 0.0426136 0.0852273), wk = 0.0035971 k( 121) = ( 0.0340909 0.0340909 0.0681818), wk = 0.0035971 k( 122) = ( 0.0255682 0.0255682 0.0511364), wk = 0.0035971 k( 123) = ( 0.0170455 0.0170455 0.0340909), wk = 0.0035971 k( 124) = ( 0.0085227 0.0085227 0.0170455), wk = 0.0035971 k( 125) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035971 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035971 k( 127) = ( 0.0138889 0.0138889 0.0138889), wk = 0.0035971 k( 128) = ( 0.0277778 0.0277778 0.0277778), wk = 0.0035971 k( 129) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0035971 k( 130) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0035971 k( 131) = ( 0.0694444 0.0694444 0.0694444), wk = 0.0035971 k( 132) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0035971 k( 133) = ( 0.0972222 0.0972222 0.0972222), wk = 0.0035971 k( 134) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0035971 k( 135) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0035971 k( 136) = ( 0.1388889 0.1388889 0.1388889), wk = 0.0035971 k( 137) = ( 0.1527778 0.1527778 0.1527778), wk = 0.0035971 k( 138) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0035971 k( 139) = ( 0.1805556 0.1805556 0.1805556), wk = 0.0035971 k( 140) = ( 0.1944444 0.1944444 0.1944444), wk = 0.0035971 k( 141) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0035971 k( 142) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0035971 k( 143) = ( 0.2361111 0.2361111 0.2361111), wk = 0.0035971 k( 144) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0035971 k( 145) = ( 0.2638889 0.2638889 0.2638889), wk = 0.0035971 k( 146) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0035971 k( 147) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0035971 k( 148) = ( 0.3055556 0.3055556 0.3055556), wk = 0.0035971 k( 149) = ( 0.3194444 0.3194444 0.3194444), wk = 0.0035971 k( 150) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0035971 k( 151) = ( 0.3472222 0.3472222 0.3472222), wk = 0.0035971 k( 152) = ( 0.3611111 0.3611111 0.3611111), wk = 0.0035971 k( 153) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0035971 k( 154) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0035971 k( 155) = ( 0.4027778 0.4027778 0.4027778), wk = 0.0035971 k( 156) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0035971 k( 157) = ( 0.4305556 0.4305556 0.4305556), wk = 0.0035971 k( 158) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0035971 k( 159) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0035971 k( 160) = ( 0.4722222 0.4722222 0.4722222), wk = 0.0035971 k( 161) = ( 0.4861111 0.4861111 0.4861111), wk = 0.0035971 k( 162) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035971 k( 163) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035971 k( 164) = ( 0.5048077 0.4903846 0.5048077), wk = 0.0035971 k( 165) = ( 0.5096154 0.4807692 0.5096154), wk = 0.0035971 k( 166) = ( 0.5144231 0.4711538 0.5144231), wk = 0.0035971 k( 167) = ( 0.5192308 0.4615385 0.5192308), wk = 0.0035971 k( 168) = ( 0.5240385 0.4519231 0.5240385), wk = 0.0035971 k( 169) = ( 0.5288462 0.4423077 0.5288462), wk = 0.0035971 k( 170) = ( 0.5336538 0.4326923 0.5336538), wk = 0.0035971 k( 171) = ( 0.5384615 0.4230769 0.5384615), wk = 0.0035971 k( 172) = ( 0.5432692 0.4134615 0.5432692), wk = 0.0035971 k( 173) = ( 0.5480769 0.4038462 0.5480769), wk = 0.0035971 k( 174) = ( 0.5528846 0.3942308 0.5528846), wk = 0.0035971 k( 175) = ( 0.5576923 0.3846154 0.5576923), wk = 0.0035971 k( 176) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0035971 k( 177) = ( 0.5673077 0.3653846 0.5673077), wk = 0.0035971 k( 178) = ( 0.5721154 0.3557692 0.5721154), wk = 0.0035971 k( 179) = ( 0.5769231 0.3461538 0.5769231), wk = 0.0035971 k( 180) = ( 0.5817308 0.3365385 0.5817308), wk = 0.0035971 k( 181) = ( 0.5865385 0.3269231 0.5865385), wk = 0.0035971 k( 182) = ( 0.5913462 0.3173077 0.5913462), wk = 0.0035971 k( 183) = ( 0.5961538 0.3076923 0.5961538), wk = 0.0035971 k( 184) = ( 0.6009615 0.2980769 0.6009615), wk = 0.0035971 k( 185) = ( 0.6057692 0.2884615 0.6057692), wk = 0.0035971 k( 186) = ( 0.6105769 0.2788462 0.6105769), wk = 0.0035971 k( 187) = ( 0.6153846 0.2692308 0.6153846), wk = 0.0035971 k( 188) = ( 0.6201923 0.2596154 0.6201923), wk = 0.0035971 k( 189) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0035971 k( 190) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0035971 k( 191) = ( 0.6166667 0.2500000 0.6333333), wk = 0.0035971 k( 192) = ( 0.6083333 0.2500000 0.6416667), wk = 0.0035971 k( 193) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0035971 k( 194) = ( 0.5916667 0.2500000 0.6583333), wk = 0.0035971 k( 195) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0035971 k( 196) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0035971 k( 197) = ( 0.5666667 0.2500000 0.6833333), wk = 0.0035971 k( 198) = ( 0.5583333 0.2500000 0.6916667), wk = 0.0035971 k( 199) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0035971 k( 200) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0035971 k( 201) = ( 0.5333333 0.2500000 0.7166667), wk = 0.0035971 k( 202) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0035971 k( 203) = ( 0.5166667 0.2500000 0.7333333), wk = 0.0035971 k( 204) = ( 0.5083333 0.2500000 0.7416667), wk = 0.0035971 k( 205) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0035971 k( 206) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0035971 k( 207) = ( 0.5000000 0.2586207 0.7413793), wk = 0.0035971 k( 208) = ( 0.5000000 0.2672414 0.7327586), wk = 0.0035971 k( 209) = ( 0.5000000 0.2758621 0.7241379), wk = 0.0035971 k( 210) = ( 0.5000000 0.2844828 0.7155172), wk = 0.0035971 k( 211) = ( 0.5000000 0.2931035 0.7068965), wk = 0.0035971 k( 212) = ( 0.5000000 0.3017241 0.6982759), wk = 0.0035971 k( 213) = ( 0.5000000 0.3103448 0.6896552), wk = 0.0035971 k( 214) = ( 0.5000000 0.3189655 0.6810345), wk = 0.0035971 k( 215) = ( 0.5000000 0.3275862 0.6724138), wk = 0.0035971 k( 216) = ( 0.5000000 0.3362069 0.6637931), wk = 0.0035971 k( 217) = ( 0.5000000 0.3448276 0.6551724), wk = 0.0035971 k( 218) = ( 0.5000000 0.3534483 0.6465517), wk = 0.0035971 k( 219) = ( 0.5000000 0.3620690 0.6379310), wk = 0.0035971 k( 220) = ( 0.5000000 0.3706897 0.6293103), wk = 0.0035971 k( 221) = ( 0.5000000 0.3793103 0.6206897), wk = 0.0035971 k( 222) = ( 0.5000000 0.3879310 0.6120690), wk = 0.0035971 k( 223) = ( 0.5000000 0.3965517 0.6034483), wk = 0.0035971 k( 224) = ( 0.5000000 0.4051724 0.5948276), wk = 0.0035971 k( 225) = ( 0.5000000 0.4137931 0.5862069), wk = 0.0035971 k( 226) = ( 0.5000000 0.4224138 0.5775862), wk = 0.0035971 k( 227) = ( 0.5000000 0.4310345 0.5689655), wk = 0.0035971 k( 228) = ( 0.5000000 0.4396552 0.5603448), wk = 0.0035971 k( 229) = ( 0.5000000 0.4482759 0.5517241), wk = 0.0035971 k( 230) = ( 0.5000000 0.4568966 0.5431035), wk = 0.0035971 k( 231) = ( 0.5000000 0.4655172 0.5344828), wk = 0.0035971 k( 232) = ( 0.5000000 0.4741379 0.5258621), wk = 0.0035971 k( 233) = ( 0.5000000 0.4827586 0.5172414), wk = 0.0035971 k( 234) = ( 0.5000000 0.4913793 0.5086207), wk = 0.0035971 k( 235) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035971 k( 236) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035971 k( 237) = ( 0.4951923 0.4951923 0.5096154), wk = 0.0035971 k( 238) = ( 0.4903846 0.4903846 0.5192308), wk = 0.0035971 k( 239) = ( 0.4855769 0.4855769 0.5288462), wk = 0.0035971 k( 240) = ( 0.4807692 0.4807692 0.5384615), wk = 0.0035971 k( 241) = ( 0.4759615 0.4759615 0.5480769), wk = 0.0035971 k( 242) = ( 0.4711538 0.4711538 0.5576923), wk = 0.0035971 k( 243) = ( 0.4663462 0.4663462 0.5673077), wk = 0.0035971 k( 244) = ( 0.4615385 0.4615385 0.5769231), wk = 0.0035971 k( 245) = ( 0.4567308 0.4567308 0.5865385), wk = 0.0035971 k( 246) = ( 0.4519231 0.4519231 0.5961538), wk = 0.0035971 k( 247) = ( 0.4471154 0.4471154 0.6057692), wk = 0.0035971 k( 248) = ( 0.4423077 0.4423077 0.6153846), wk = 0.0035971 k( 249) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0035971 k( 250) = ( 0.4326923 0.4326923 0.6346154), wk = 0.0035971 k( 251) = ( 0.4278846 0.4278846 0.6442308), wk = 0.0035971 k( 252) = ( 0.4230769 0.4230769 0.6538462), wk = 0.0035971 k( 253) = ( 0.4182692 0.4182692 0.6634615), wk = 0.0035971 k( 254) = ( 0.4134615 0.4134615 0.6730769), wk = 0.0035971 k( 255) = ( 0.4086538 0.4086539 0.6826923), wk = 0.0035971 k( 256) = ( 0.4038462 0.4038462 0.6923077), wk = 0.0035971 k( 257) = ( 0.3990385 0.3990385 0.7019231), wk = 0.0035971 k( 258) = ( 0.3942308 0.3942308 0.7115385), wk = 0.0035971 k( 259) = ( 0.3894231 0.3894231 0.7211538), wk = 0.0035971 k( 260) = ( 0.3846154 0.3846154 0.7307692), wk = 0.0035971 k( 261) = ( 0.3798077 0.3798077 0.7403846), wk = 0.0035971 k( 262) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0035971 k( 263) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0035971 k( 264) = ( 0.6166667 0.2333333 0.6166667), wk = 0.0035971 k( 265) = ( 0.6083333 0.2166667 0.6083333), wk = 0.0035971 k( 266) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0035971 k( 267) = ( 0.5916667 0.1833333 0.5916667), wk = 0.0035971 k( 268) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0035971 k( 269) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0035971 k( 270) = ( 0.5666667 0.1333333 0.5666667), wk = 0.0035971 k( 271) = ( 0.5583333 0.1166667 0.5583333), wk = 0.0035971 k( 272) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0035971 k( 273) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0035971 k( 274) = ( 0.5333333 0.0666667 0.5333333), wk = 0.0035971 k( 275) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0035971 k( 276) = ( 0.5166667 0.0333333 0.5166667), wk = 0.0035971 k( 277) = ( 0.5083333 0.0166667 0.5083333), wk = 0.0035971 k( 278) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035971 Dense grid: 59679 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 26933 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 188, 32) NL pseudopotentials 0.12 Mb ( 94, 82) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1659) G-vector shells 0.00 Mb ( 442) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 188, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.08 Mb ( 82, 2, 32) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./K2Se.save/charge-density.dat Starting wfc are 40 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.4 secs Computing kpt #: 3 total cpu time spent up to now is 2.9 secs Computing kpt #: 4 total cpu time spent up to now is 3.4 secs Computing kpt #: 5 total cpu time spent up to now is 3.9 secs Computing kpt #: 6 total cpu time spent up to now is 4.5 secs Computing kpt #: 7 total cpu time spent up to now is 4.9 secs Computing kpt #: 8 total cpu time spent up to now is 5.4 secs Computing kpt #: 9 total cpu time spent up to now is 5.8 secs Computing kpt #: 10 total cpu time spent up to now is 6.5 secs Computing kpt #: 11 total cpu time spent up to now is 6.9 secs Computing kpt #: 12 total cpu time spent up to now is 7.3 secs Computing kpt #: 13 total cpu time spent up to now is 7.6 secs Computing kpt #: 14 total cpu time spent up to now is 7.9 secs Computing kpt #: 15 total cpu time spent up to now is 8.2 secs Computing kpt #: 16 total cpu time spent up to now is 8.5 secs Computing kpt #: 17 total cpu time spent up to now is 8.8 secs Computing kpt #: 18 total cpu time spent up to now is 9.1 secs Computing kpt #: 19 total cpu time spent up to now is 9.4 secs Computing kpt #: 20 total cpu time spent up to now is 9.7 secs Computing kpt #: 21 total cpu time spent up to now is 10.0 secs Computing kpt #: 22 total cpu time spent up to now is 10.3 secs Computing kpt #: 23 total cpu time spent up to now is 10.6 secs Computing kpt #: 24 total cpu time spent up to now is 10.9 secs Computing kpt #: 25 total cpu time spent up to now is 11.2 secs Computing kpt #: 26 total cpu time spent up to now is 11.5 secs Computing kpt #: 27 total cpu time spent up to now is 11.8 secs Computing kpt #: 28 total cpu time spent up to now is 12.1 secs Computing kpt #: 29 total cpu time spent up to now is 12.4 secs Computing kpt #: 30 total cpu time spent up to now is 12.7 secs Computing kpt #: 31 total cpu time spent up to now is 13.0 secs Computing kpt #: 32 total cpu time spent up to now is 13.4 secs Computing kpt #: 33 total cpu time spent up to now is 13.7 secs Computing kpt #: 34 total cpu time spent up to now is 14.0 secs Computing kpt #: 35 total cpu time spent up to now is 14.3 secs Computing kpt #: 36 total cpu time spent up to now is 14.6 secs Computing kpt #: 37 total cpu time spent up to now is 14.9 secs Computing kpt #: 38 total cpu time spent up to now is 15.2 secs Computing kpt #: 39 total cpu time spent up to now is 15.6 secs Computing kpt #: 40 total cpu time spent up to now is 15.9 secs Computing kpt #: 41 total cpu time spent up to now is 16.2 secs Computing kpt #: 42 total cpu time spent up to now is 16.5 secs Computing kpt #: 43 total cpu time spent up to now is 16.9 secs Computing kpt #: 44 total cpu time spent up to now is 17.2 secs Computing kpt #: 45 total cpu time spent up to now is 17.5 secs Computing kpt #: 46 total cpu time spent up to now is 17.8 secs Computing kpt #: 47 total cpu time spent up to now is 18.1 secs Computing kpt #: 48 total cpu time spent up to now is 18.5 secs Computing kpt #: 49 total cpu time spent up to now is 18.8 secs Computing kpt #: 50 total cpu time spent up to now is 19.2 secs Computing kpt #: 51 total cpu time spent up to now is 19.5 secs Computing kpt #: 52 total cpu time spent up to now is 19.8 secs Computing kpt #: 53 total cpu time spent up to now is 20.2 secs Computing kpt #: 54 total cpu time spent up to now is 20.6 secs Computing kpt #: 55 total cpu time spent up to now is 20.9 secs Computing kpt #: 56 total cpu time spent up to now is 21.2 secs Computing kpt #: 57 total cpu time spent up to now is 21.5 secs Computing kpt #: 58 total cpu time spent up to now is 21.7 secs Computing kpt #: 59 total cpu time spent up to now is 22.0 secs Computing kpt #: 60 total cpu time spent up to now is 22.3 secs Computing kpt #: 61 total cpu time spent up to now is 22.5 secs Computing kpt #: 62 total cpu time spent up to now is 22.8 secs Computing kpt #: 63 total cpu time spent up to now is 23.0 secs Computing kpt #: 64 total cpu time spent up to now is 23.3 secs Computing kpt #: 65 total cpu time spent up to now is 23.5 secs Computing kpt #: 66 total cpu time spent up to now is 23.8 secs Computing kpt #: 67 total cpu time spent up to now is 24.0 secs Computing kpt #: 68 total cpu time spent up to now is 24.3 secs Computing kpt #: 69 total cpu time spent up to now is 24.5 secs Computing kpt #: 70 total cpu time spent up to now is 24.8 secs Computing kpt #: 71 total cpu time spent up to now is 25.1 secs Computing kpt #: 72 total cpu time spent up to now is 25.4 secs Computing kpt #: 73 total cpu time spent up to now is 25.7 secs Computing kpt #: 74 total cpu time spent up to now is 26.0 secs Computing kpt #: 75 total cpu time spent up to now is 26.3 secs Computing kpt #: 76 total cpu time spent up to now is 26.6 secs Computing kpt #: 77 total cpu time spent up to now is 26.9 secs Computing kpt #: 78 total cpu time spent up to now is 27.2 secs Computing kpt #: 79 total cpu time spent up to now is 27.5 secs Computing kpt #: 80 total cpu time spent up to now is 27.8 secs Computing kpt #: 81 total cpu time spent up to now is 28.0 secs Computing kpt #: 82 total cpu time spent up to now is 28.3 secs Computing kpt #: 83 total cpu time spent up to now is 28.5 secs Computing kpt #: 84 total cpu time spent up to now is 28.8 secs Computing kpt #: 85 total cpu time spent up to now is 29.0 secs Computing kpt #: 86 total cpu time spent up to now is 29.3 secs Computing kpt #: 87 total cpu time spent up to now is 29.5 secs Computing kpt #: 88 total cpu time spent up to now is 29.8 secs Computing kpt #: 89 total cpu time spent up to now is 30.0 secs Computing kpt #: 90 total cpu time spent up to now is 30.3 secs Computing kpt #: 91 total cpu time spent up to now is 30.5 secs Computing kpt #: 92 total cpu time spent up to now is 30.8 secs Computing kpt #: 93 total cpu time spent up to now is 31.0 secs Computing kpt #: 94 total cpu time spent up to now is 31.3 secs Computing kpt #: 95 total cpu time spent up to now is 31.5 secs Computing kpt #: 96 total cpu time spent up to now is 31.7 secs Computing kpt #: 97 total cpu time spent up to now is 32.0 secs Computing kpt #: 98 total cpu time spent up to now is 32.2 secs Computing kpt #: 99 total cpu time spent up to now is 32.5 secs Computing kpt #: 100 total cpu time spent up to now is 32.7 secs Computing kpt #: 101 total cpu time spent up to now is 33.0 secs Computing kpt #: 102 total cpu time spent up to now is 33.3 secs Computing kpt #: 103 total cpu time spent up to now is 33.7 secs Computing kpt #: 104 total cpu time spent up to now is 34.2 secs Computing kpt #: 105 total cpu time spent up to now is 34.5 secs Computing kpt #: 106 total cpu time spent up to now is 34.9 secs Computing kpt #: 107 total cpu time spent up to now is 35.3 secs Computing kpt #: 108 total cpu time spent up to now is 35.6 secs Computing kpt #: 109 total cpu time spent up to now is 36.0 secs Computing kpt #: 110 total cpu time spent up to now is 36.3 secs Computing kpt #: 111 total cpu time spent up to now is 36.7 secs Computing kpt #: 112 total cpu time spent up to now is 37.0 secs Computing kpt #: 113 total cpu time spent up to now is 37.3 secs Computing kpt #: 114 total cpu time spent up to now is 37.6 secs Computing kpt #: 115 total cpu time spent up to now is 38.0 secs Computing kpt #: 116 total cpu time spent up to now is 38.3 secs Computing kpt #: 117 total cpu time spent up to now is 38.7 secs Computing kpt #: 118 total cpu time spent up to now is 39.1 secs Computing kpt #: 119 total cpu time spent up to now is 39.5 secs Computing kpt #: 120 total cpu time spent up to now is 39.9 secs Computing kpt #: 121 total cpu time spent up to now is 40.4 secs Computing kpt #: 122 total cpu time spent up to now is 40.8 secs Computing kpt #: 123 total cpu time spent up to now is 41.2 secs Computing kpt #: 124 total cpu time spent up to now is 41.6 secs Computing kpt #: 125 total cpu time spent up to now is 42.0 secs Computing kpt #: 126 total cpu time spent up to now is 42.4 secs Computing kpt #: 127 total cpu time spent up to now is 42.8 secs Computing kpt #: 128 total cpu time spent up to now is 43.2 secs Computing kpt #: 129 total cpu time spent up to now is 43.7 secs Computing kpt #: 130 total cpu time spent up to now is 44.0 secs Computing kpt #: 131 total cpu time spent up to now is 44.4 secs Computing kpt #: 132 total cpu time spent up to now is 44.7 secs Computing kpt #: 133 total cpu time spent up to now is 45.0 secs Computing kpt #: 134 total cpu time spent up to now is 45.3 secs Computing kpt #: 135 total cpu time spent up to now is 45.7 secs Computing kpt #: 136 total cpu time spent up to now is 46.0 secs Computing kpt #: 137 total cpu time spent up to now is 46.3 secs Computing kpt #: 138 total cpu time spent up to now is 46.6 secs Computing kpt #: 139 total cpu time spent up to now is 46.9 secs Computing kpt #: 140 total cpu time spent up to now is 47.2 secs Computing kpt #: 141 total cpu time spent up to now is 47.5 secs Computing kpt #: 142 total cpu time spent up to now is 47.8 secs Computing kpt #: 143 total cpu time spent up to now is 48.1 secs Computing kpt #: 144 total cpu time spent up to now is 48.3 secs Computing kpt #: 145 total cpu time spent up to now is 48.6 secs Computing kpt #: 146 total cpu time spent up to now is 48.8 secs Computing kpt #: 147 total cpu time spent up to now is 49.0 secs Computing kpt #: 148 total cpu time spent up to now is 49.3 secs Computing kpt #: 149 total cpu time spent up to now is 49.5 secs Computing kpt #: 150 total cpu time spent up to now is 49.8 secs Computing kpt #: 151 total cpu time spent up to now is 50.0 secs Computing kpt #: 152 total cpu time spent up to now is 50.2 secs Computing kpt #: 153 total cpu time spent up to now is 50.5 secs Computing kpt #: 154 total cpu time spent up to now is 50.7 secs Computing kpt #: 155 total cpu time spent up to now is 50.9 secs Computing kpt #: 156 total cpu time spent up to now is 51.2 secs Computing kpt #: 157 total cpu time spent up to now is 51.4 secs Computing kpt #: 158 total cpu time spent up to now is 51.6 secs Computing kpt #: 159 total cpu time spent up to now is 51.9 secs Computing kpt #: 160 total cpu time spent up to now is 52.1 secs Computing kpt #: 161 total cpu time spent up to now is 52.3 secs Computing kpt #: 162 total cpu time spent up to now is 52.6 secs Computing kpt #: 163 total cpu time spent up to now is 52.8 secs Computing kpt #: 164 total cpu time spent up to now is 53.0 secs Computing kpt #: 165 total cpu time spent up to now is 53.3 secs Computing kpt #: 166 total cpu time spent up to now is 53.5 secs Computing kpt #: 167 total cpu time spent up to now is 53.7 secs Computing kpt #: 168 total cpu time spent up to now is 54.0 secs Computing kpt #: 169 total cpu time spent up to now is 54.2 secs Computing kpt #: 170 total cpu time spent up to now is 54.4 secs Computing kpt #: 171 total cpu time spent up to now is 54.7 secs Computing kpt #: 172 total cpu time spent up to now is 54.9 secs Computing kpt #: 173 total cpu time spent up to now is 55.2 secs Computing kpt #: 174 total cpu time spent up to now is 55.4 secs Computing kpt #: 175 total cpu time spent up to now is 55.7 secs Computing kpt #: 176 total cpu time spent up to now is 55.9 secs Computing kpt #: 177 total cpu time spent up to now is 56.2 secs Computing kpt #: 178 total cpu time spent up to now is 56.4 secs Computing kpt #: 179 total cpu time spent up to now is 56.7 secs Computing kpt #: 180 total cpu time spent up to now is 57.0 secs Computing kpt #: 181 total cpu time spent up to now is 57.2 secs Computing kpt #: 182 total cpu time spent up to now is 57.5 secs Computing kpt #: 183 total cpu time spent up to now is 57.8 secs Computing kpt #: 184 total cpu time spent up to now is 58.1 secs Computing kpt #: 185 total cpu time spent up to now is 58.4 secs Computing kpt #: 186 total cpu time spent up to now is 58.7 secs Computing kpt #: 187 total cpu time spent up to now is 59.0 secs Computing kpt #: 188 total cpu time spent up to now is 59.3 secs Computing kpt #: 189 total cpu time spent up to now is 59.6 secs Computing kpt #: 190 total cpu time spent up to now is 59.9 secs Computing kpt #: 191 total cpu time spent up to now is 60.2 secs Computing kpt #: 192 total cpu time spent up to now is 60.5 secs Computing kpt #: 193 total cpu time spent up to now is 60.8 secs Computing kpt #: 194 total cpu time spent up to now is 61.1 secs Computing kpt #: 195 total cpu time spent up to now is 61.4 secs Computing kpt #: 196 total cpu time spent up to now is 61.7 secs Computing kpt #: 197 total cpu time spent up to now is 62.0 secs Computing kpt #: 198 total cpu time spent up to now is 62.3 secs Computing kpt #: 199 total cpu time spent up to now is 62.6 secs Computing kpt #: 200 total cpu time spent up to now is 62.9 secs Computing kpt #: 201 total cpu time spent up to now is 63.1 secs Computing kpt #: 202 total cpu time spent up to now is 63.4 secs Computing kpt #: 203 total cpu time spent up to now is 63.6 secs Computing kpt #: 204 total cpu time spent up to now is 63.9 secs Computing kpt #: 205 total cpu time spent up to now is 64.1 secs Computing kpt #: 206 total cpu time spent up to now is 64.4 secs Computing kpt #: 207 total cpu time spent up to now is 64.6 secs Computing kpt #: 208 total cpu time spent up to now is 64.9 secs Computing kpt #: 209 total cpu time spent up to now is 65.2 secs Computing kpt #: 210 total cpu time spent up to now is 65.5 secs Computing kpt #: 211 total cpu time spent up to now is 65.8 secs Computing kpt #: 212 total cpu time spent up to now is 66.1 secs Computing kpt #: 213 total cpu time spent up to now is 66.4 secs Computing kpt #: 214 total cpu time spent up to now is 66.7 secs Computing kpt #: 215 total cpu time spent up to now is 67.0 secs Computing kpt #: 216 total cpu time spent up to now is 67.3 secs Computing kpt #: 217 total cpu time spent up to now is 67.5 secs Computing kpt #: 218 total cpu time spent up to now is 67.8 secs Computing kpt #: 219 total cpu time spent up to now is 68.1 secs Computing kpt #: 220 total cpu time spent up to now is 68.3 secs Computing kpt #: 221 total cpu time spent up to now is 68.6 secs Computing kpt #: 222 total cpu time spent up to now is 68.8 secs Computing kpt #: 223 total cpu time spent up to now is 69.1 secs Computing kpt #: 224 total cpu time spent up to now is 69.3 secs Computing kpt #: 225 total cpu time spent up to now is 69.6 secs Computing kpt #: 226 total cpu time spent up to now is 69.8 secs Computing kpt #: 227 total cpu time spent up to now is 70.0 secs Computing kpt #: 228 total cpu time spent up to now is 70.3 secs Computing kpt #: 229 total cpu time spent up to now is 70.5 secs Computing kpt #: 230 total cpu time spent up to now is 70.8 secs Computing kpt #: 231 total cpu time spent up to now is 71.0 secs Computing kpt #: 232 total cpu time spent up to now is 71.2 secs Computing kpt #: 233 total cpu time spent up to now is 71.5 secs Computing kpt #: 234 total cpu time spent up to now is 71.7 secs Computing kpt #: 235 total cpu time spent up to now is 71.9 secs Computing kpt #: 236 total cpu time spent up to now is 72.1 secs Computing kpt #: 237 total cpu time spent up to now is 72.4 secs Computing kpt #: 238 total cpu time spent up to now is 72.6 secs Computing kpt #: 239 total cpu time spent up to now is 72.8 secs Computing kpt #: 240 total cpu time spent up to now is 73.1 secs Computing kpt #: 241 total cpu time spent up to now is 73.3 secs Computing kpt #: 242 total cpu time spent up to now is 73.5 secs Computing kpt #: 243 total cpu time spent up to now is 73.8 secs Computing kpt #: 244 total cpu time spent up to now is 74.0 secs Computing kpt #: 245 total cpu time spent up to now is 74.3 secs Computing kpt #: 246 total cpu time spent up to now is 74.5 secs Computing kpt #: 247 total cpu time spent up to now is 74.8 secs Computing kpt #: 248 total cpu time spent up to now is 75.0 secs Computing kpt #: 249 total cpu time spent up to now is 75.3 secs Computing kpt #: 250 total cpu time spent up to now is 75.5 secs Computing kpt #: 251 total cpu time spent up to now is 75.8 secs Computing kpt #: 252 total cpu time spent up to now is 76.1 secs Computing kpt #: 253 total cpu time spent up to now is 76.3 secs Computing kpt #: 254 total cpu time spent up to now is 76.6 secs Computing kpt #: 255 total cpu time spent up to now is 76.9 secs Computing kpt #: 256 total cpu time spent up to now is 77.2 secs Computing kpt #: 257 total cpu time spent up to now is 77.5 secs Computing kpt #: 258 total cpu time spent up to now is 77.8 secs Computing kpt #: 259 total cpu time spent up to now is 78.1 secs Computing kpt #: 260 total cpu time spent up to now is 78.4 secs Computing kpt #: 261 total cpu time spent up to now is 78.7 secs Computing kpt #: 262 total cpu time spent up to now is 79.0 secs Computing kpt #: 263 total cpu time spent up to now is 79.3 secs Computing kpt #: 264 total cpu time spent up to now is 79.6 secs Computing kpt #: 265 total cpu time spent up to now is 80.0 secs Computing kpt #: 266 total cpu time spent up to now is 80.3 secs Computing kpt #: 267 total cpu time spent up to now is 80.7 secs Computing kpt #: 268 total cpu time spent up to now is 81.0 secs Computing kpt #: 269 total cpu time spent up to now is 81.4 secs Computing kpt #: 270 total cpu time spent up to now is 81.7 secs Computing kpt #: 271 total cpu time spent up to now is 82.0 secs Computing kpt #: 272 total cpu time spent up to now is 82.4 secs Computing kpt #: 273 total cpu time spent up to now is 82.7 secs Computing kpt #: 274 total cpu time spent up to now is 83.0 secs Computing kpt #: 275 total cpu time spent up to now is 83.3 secs Computing kpt #: 276 total cpu time spent up to now is 83.7 secs Computing kpt #: 277 total cpu time spent up to now is 84.0 secs Computing kpt #: 278 total cpu time spent up to now is 84.3 secs ethr = 4.17E-08, avg # of iterations = 24.3 total cpu time spent up to now is 84.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -26.9668 -26.9668 -26.9117 -26.9117 -10.7193 -10.7193 -10.5463 -10.5463 -10.4588 -10.4588 -10.4588 -10.4588 -10.2783 -10.2783 -10.2783 -10.2783 -7.6427 -7.6427 2.0362 2.0362 2.3292 2.3292 2.3292 2.3292 4.5246 4.5246 7.6880 7.6880 7.6880 7.6880 9.6339 9.6339 k = 0.0122-0.0070 0.0100 ( 3399 PWs) bands (ev): -26.9667 -26.9667 -26.9118 -26.9118 -10.7192 -10.7192 -10.5464 -10.5464 -10.4588 -10.4588 -10.4586 -10.4586 -10.2787 -10.2787 -10.2783 -10.2783 -7.6424 -7.6424 2.0357 2.0357 2.3278 2.3278 2.3294 2.3294 4.5294 4.5294 7.6869 7.6869 7.6891 7.6891 9.6328 9.6328 k = 0.0244-0.0141 0.0199 ( 3423 PWs) bands (ev): -26.9666 -26.9666 -26.9120 -26.9120 -10.7191 -10.7191 -10.5469 -10.5469 -10.4591 -10.4591 -10.4581 -10.4581 -10.2797 -10.2797 -10.2781 -10.2781 -7.6414 -7.6414 2.0343 2.0343 2.3237 2.3237 2.3300 2.3300 4.5434 4.5434 7.6837 7.6837 7.6924 7.6924 9.6294 9.6294 k = 0.0366-0.0211 0.0299 ( 3423 PWs) bands (ev): -26.9665 -26.9665 -26.9121 -26.9121 -10.7188 -10.7188 -10.5476 -10.5476 -10.4594 -10.4594 -10.4571 -10.4571 -10.2815 -10.2815 -10.2779 -10.2779 -7.6397 -7.6397 2.0318 2.0318 2.3172 2.3172 2.3311 2.3311 4.5666 4.5666 7.6782 7.6782 7.6979 7.6979 9.6238 9.6238 k = 0.0488-0.0282 0.0398 ( 3415 PWs) bands (ev): -26.9663 -26.9663 -26.9123 -26.9123 -10.7184 -10.7184 -10.5486 -10.5486 -10.4599 -10.4599 -10.4557 -10.4557 -10.2839 -10.2839 -10.2776 -10.2776 -7.6374 -7.6374 2.0282 2.0282 2.3086 2.3086 2.3325 2.3325 4.5986 4.5986 7.6702 7.6702 7.7056 7.7056 9.6161 9.6161 k = 0.0610-0.0352 0.0498 ( 3411 PWs) bands (ev): -26.9660 -26.9660 -26.9125 -26.9125 -10.7179 -10.7179 -10.5500 -10.5500 -10.4605 -10.4605 -10.4539 -10.4539 -10.2869 -10.2869 -10.2773 -10.2773 -7.6344 -7.6344 2.0231 2.0231 2.2986 2.2986 2.3344 2.3344 4.6390 4.6390 7.6594 7.6594 7.7155 7.7155 9.6064 9.6064 k = 0.0732-0.0422 0.0597 ( 3403 PWs) bands (ev): -26.9657 -26.9657 -26.9128 -26.9128 -10.7173 -10.7173 -10.5517 -10.5517 -10.4612 -10.4612 -10.4517 -10.4517 -10.2905 -10.2905 -10.2768 -10.2768 -7.6308 -7.6308 2.0165 2.0165 2.2878 2.2878 2.3366 2.3366 4.6873 4.6873 7.6455 7.6455 7.7275 7.7275 9.5953 9.5953 k = 0.0854-0.0493 0.0697 ( 3403 PWs) bands (ev): -26.9653 -26.9653 -26.9131 -26.9131 -10.7166 -10.7166 -10.5538 -10.5538 -10.4621 -10.4621 -10.4491 -10.4491 -10.2946 -10.2946 -10.2763 -10.2763 -7.6266 -7.6266 2.0081 2.0081 2.2767 2.2767 2.3392 2.3392 4.7429 4.7429 7.6281 7.6281 7.7417 7.7417 9.5836 9.5836 k = 0.0976-0.0563 0.0797 ( 3403 PWs) bands (ev): -26.9649 -26.9649 -26.9135 -26.9135 -10.7159 -10.7159 -10.5562 -10.5562 -10.4631 -10.4631 -10.4461 -10.4461 -10.2991 -10.2991 -10.2757 -10.2757 -7.6219 -7.6219 1.9976 1.9976 2.2661 2.2661 2.3422 2.3422 4.8053 4.8053 7.6069 7.6069 7.7580 7.7580 9.5723 9.5723 k = 0.1098-0.0634 0.0896 ( 3395 PWs) bands (ev): -26.9644 -26.9644 -26.9139 -26.9139 -10.7152 -10.7152 -10.5591 -10.5591 -10.4641 -10.4641 -10.4426 -10.4426 -10.3040 -10.3040 -10.2751 -10.2751 -7.6167 -7.6167 1.9851 1.9851 2.2564 2.2564 2.3454 2.3454 4.8738 4.8738 7.5818 7.5818 7.7764 7.7764 9.5628 9.5628 k = 0.1220-0.0704 0.0996 ( 3399 PWs) bands (ev): -26.9640 -26.9640 -26.9143 -26.9143 -10.7144 -10.7144 -10.5624 -10.5624 -10.4653 -10.4653 -10.4388 -10.4388 -10.3091 -10.3091 -10.2744 -10.2744 -7.6110 -7.6110 1.9705 1.9705 2.2481 2.2481 2.3490 2.3490 4.9478 4.9478 7.5525 7.5525 7.7969 7.7969 9.5000 9.5000 k = 0.1341-0.0774 0.1095 ( 3399 PWs) bands (ev): -26.9634 -26.9634 -26.9148 -26.9148 -10.7137 -10.7137 -10.5662 -10.5662 -10.4666 -10.4666 -10.4346 -10.4346 -10.3145 -10.3145 -10.2736 -10.2736 -7.6049 -7.6049 1.9539 1.9539 2.2413 2.2413 2.3529 2.3529 5.0268 5.0268 7.5192 7.5192 7.8194 7.8194 9.3978 9.3978 k = 0.1463-0.0845 0.1195 ( 3403 PWs) bands (ev): -26.9628 -26.9628 -26.9154 -26.9154 -10.7130 -10.7130 -10.5704 -10.5704 -10.4680 -10.4680 -10.4300 -10.4300 -10.3199 -10.3199 -10.2728 -10.2728 -7.5984 -7.5984 1.9356 1.9356 2.2362 2.2362 2.3570 2.3570 5.1100 5.1100 7.4822 7.4822 7.8438 7.8438 9.2929 9.2929 k = 0.1585-0.0915 0.1294 ( 3391 PWs) bands (ev): -26.9622 -26.9622 -26.9159 -26.9159 -10.7123 -10.7123 -10.5751 -10.5751 -10.4695 -10.4695 -10.4250 -10.4250 -10.3254 -10.3254 -10.2719 -10.2719 -7.5915 -7.5915 1.9160 1.9160 2.2326 2.2326 2.3614 2.3614 5.1968 5.1968 7.4419 7.4419 7.8702 7.8702 9.1863 9.1863 k = 0.1707-0.0986 0.1394 ( 3391 PWs) bands (ev): -26.9615 -26.9615 -26.9165 -26.9165 -10.7117 -10.7117 -10.5804 -10.5804 -10.4710 -10.4710 -10.4196 -10.4196 -10.3308 -10.3308 -10.2709 -10.2709 -7.5844 -7.5844 1.8955 1.8955 2.2304 2.2304 2.3659 2.3659 5.2863 5.2863 7.3992 7.3992 7.8984 7.8984 9.0788 9.0788 k = 0.1829-0.1056 0.1494 ( 3403 PWs) bands (ev): -26.9610 -26.9610 -26.9171 -26.9171 -10.7112 -10.7112 -10.5862 -10.5862 -10.4726 -10.4726 -10.4139 -10.4139 -10.3361 -10.3361 -10.2700 -10.2700 -7.5771 -7.5771 1.8743 1.8743 2.2295 2.2295 2.3706 2.3706 5.3778 5.3778 7.3549 7.3549 7.9285 7.9285 8.9712 8.9712 k = 0.1951-0.1127 0.1593 ( 3403 PWs) bands (ev): -26.9603 -26.9603 -26.9177 -26.9177 -10.7108 -10.7108 -10.5925 -10.5925 -10.4743 -10.4743 -10.4079 -10.4079 -10.3412 -10.3412 -10.2690 -10.2690 -7.5696 -7.5696 1.8530 1.8530 2.2296 2.2296 2.3755 2.3755 5.4703 5.4703 7.3103 7.3103 7.9602 7.9602 8.8640 8.8640 k = 0.2073-0.1197 0.1693 ( 3387 PWs) bands (ev): -26.9595 -26.9595 -26.9183 -26.9183 -10.7104 -10.7104 -10.5993 -10.5993 -10.4759 -10.4759 -10.4016 -10.4016 -10.3460 -10.3460 -10.2680 -10.2680 -7.5619 -7.5619 1.8317 1.8317 2.2306 2.2306 2.3805 2.3805 5.5624 5.5624 7.2671 7.2671 7.9936 7.9936 8.7580 8.7580 k = 0.2195-0.1267 0.1792 ( 3383 PWs) bands (ev): -26.9588 -26.9588 -26.9190 -26.9190 -10.7101 -10.7101 -10.6066 -10.6066 -10.4777 -10.4777 -10.3951 -10.3951 -10.3505 -10.3505 -10.2669 -10.2669 -7.5542 -7.5542 1.8107 1.8107 2.2323 2.2323 2.3855 2.3855 5.6527 5.6527 7.2271 7.2271 8.0285 8.0285 8.6535 8.6535 k = 0.2317-0.1338 0.1892 ( 3383 PWs) bands (ev): -26.9581 -26.9581 -26.9196 -26.9196 -10.7099 -10.7099 -10.6142 -10.6142 -10.4794 -10.4794 -10.3883 -10.3883 -10.3547 -10.3547 -10.2659 -10.2659 -7.5464 -7.5464 1.7903 1.7903 2.2347 2.2347 2.3906 2.3906 5.7393 5.7393 7.1925 7.1925 8.0649 8.0649 8.5510 8.5510 k = 0.2439-0.1408 0.1991 ( 3395 PWs) bands (ev): -26.9574 -26.9574 -26.9203 -26.9203 -10.7099 -10.7099 -10.6223 -10.6223 -10.4812 -10.4812 -10.3814 -10.3814 -10.3586 -10.3586 -10.2648 -10.2648 -7.5386 -7.5386 1.7706 1.7706 2.2374 2.2374 2.3957 2.3957 5.8197 5.8197 7.1663 7.1663 8.1026 8.1026 8.4510 8.4510 k = 0.2561-0.1479 0.2091 ( 3395 PWs) bands (ev): -26.9566 -26.9566 -26.9210 -26.9210 -10.7099 -10.7099 -10.6306 -10.6306 -10.4830 -10.4830 -10.3743 -10.3743 -10.3621 -10.3621 -10.2637 -10.2637 -7.5309 -7.5309 1.7517 1.7517 2.2406 2.2406 2.4008 2.4008 5.8912 5.8912 7.1516 7.1516 8.1415 8.1415 8.3538 8.3538 k = 0.2683-0.1549 0.2191 ( 3391 PWs) bands (ev): -26.9559 -26.9559 -26.9216 -26.9216 -10.7099 -10.7099 -10.6392 -10.6392 -10.4848 -10.4848 -10.3671 -10.3671 -10.3653 -10.3653 -10.2627 -10.2627 -7.5233 -7.5233 1.7338 1.7338 2.2439 2.2439 2.4058 2.4058 5.9506 5.9506 7.1518 7.1518 8.1814 8.1814 8.2597 8.2597 k = 0.2805-0.1619 0.2290 ( 3391 PWs) bands (ev): -26.9552 -26.9552 -26.9223 -26.9223 -10.7101 -10.7101 -10.6479 -10.6479 -10.4865 -10.4865 -10.3681 -10.3681 -10.3600 -10.3600 -10.2616 -10.2616 -7.5158 -7.5158 1.7170 1.7170 2.2475 2.2475 2.4108 2.4108 5.9956 5.9956 7.1696 7.1696 8.1689 8.1689 8.2222 8.2222 k = 0.2927-0.1690 0.2390 ( 3383 PWs) bands (ev): -26.9544 -26.9544 -26.9229 -26.9229 -10.7103 -10.7103 -10.6567 -10.6567 -10.4882 -10.4882 -10.3706 -10.3706 -10.3528 -10.3528 -10.2605 -10.2605 -7.5085 -7.5085 1.7012 1.7012 2.2512 2.2512 2.4156 2.4156 6.0246 6.0246 7.2069 7.2069 8.0818 8.0818 8.2637 8.2637 k = 0.3049-0.1760 0.2489 ( 3383 PWs) bands (ev): -26.9537 -26.9537 -26.9236 -26.9236 -10.7106 -10.7106 -10.6655 -10.6655 -10.4899 -10.4899 -10.3728 -10.3728 -10.3457 -10.3457 -10.2595 -10.2595 -7.5014 -7.5014 1.6865 1.6865 2.2550 2.2550 2.4204 2.4204 6.0379 6.0379 7.2635 7.2635 7.9986 7.9986 8.3057 8.3057 k = 0.3171-0.1831 0.2589 ( 3387 PWs) bands (ev): -26.9531 -26.9531 -26.9242 -26.9242 -10.7109 -10.7109 -10.6743 -10.6743 -10.4916 -10.4916 -10.3748 -10.3748 -10.3387 -10.3387 -10.2585 -10.2585 -7.4946 -7.4946 1.6729 1.6729 2.2587 2.2587 2.4249 2.4249 6.0373 6.0373 7.3377 7.3377 7.9195 7.9195 8.3479 8.3479 k = 0.3293-0.1901 0.2688 ( 3399 PWs) bands (ev): -26.9525 -26.9525 -26.9248 -26.9248 -10.7113 -10.7113 -10.6828 -10.6828 -10.4932 -10.4932 -10.3765 -10.3765 -10.3319 -10.3319 -10.2576 -10.2576 -7.4880 -7.4880 1.6605 1.6605 2.2625 2.2625 2.4293 2.4293 6.0258 6.0258 7.4269 7.4269 7.8447 7.8447 8.3900 8.3900 k = 0.3415-0.1971 0.2788 ( 3399 PWs) bands (ev): -26.9518 -26.9518 -26.9254 -26.9254 -10.7117 -10.7117 -10.6911 -10.6911 -10.4947 -10.4947 -10.3779 -10.3779 -10.3253 -10.3253 -10.2567 -10.2567 -7.4818 -7.4818 1.6492 1.6492 2.2661 2.2661 2.4335 2.4335 6.0062 6.0062 7.5280 7.5280 7.7743 7.7743 8.4319 8.4319 k = 0.3537-0.2042 0.2888 ( 3383 PWs) bands (ev): -26.9512 -26.9512 -26.9259 -26.9259 -10.7121 -10.7121 -10.6991 -10.6991 -10.4961 -10.4961 -10.3792 -10.3792 -10.3190 -10.3190 -10.2558 -10.2558 -7.4759 -7.4759 1.6389 1.6389 2.2696 2.2696 2.4374 2.4374 5.9813 5.9813 7.6383 7.6383 7.7086 7.7086 8.4731 8.4731 k = 0.3659-0.2112 0.2987 ( 3383 PWs) bands (ev): -26.9506 -26.9506 -26.9264 -26.9264 -10.7125 -10.7125 -10.7067 -10.7067 -10.4974 -10.4974 -10.3802 -10.3802 -10.3130 -10.3130 -10.2550 -10.2550 -7.4704 -7.4704 1.6297 1.6297 2.2729 2.2729 2.4412 2.4412 5.9533 5.9533 7.6476 7.6476 7.7557 7.7557 8.5134 8.5134 k = 0.3780-0.2183 0.3087 ( 3379 PWs) bands (ev): -26.9501 -26.9501 -26.9269 -26.9269 -10.7138 -10.7138 -10.7129 -10.7129 -10.4987 -10.4987 -10.3811 -10.3811 -10.3073 -10.3073 -10.2542 -10.2542 -7.4653 -7.4653 1.6215 1.6215 2.2761 2.2761 2.4446 2.4446 5.9239 5.9239 7.5915 7.5915 7.8780 7.8780 8.5523 8.5523 k = 0.3902-0.2253 0.3186 ( 3387 PWs) bands (ev): -26.9496 -26.9496 -26.9273 -26.9273 -10.7205 -10.7205 -10.7134 -10.7134 -10.4999 -10.4999 -10.3819 -10.3819 -10.3020 -10.3020 -10.2535 -10.2535 -7.4607 -7.4607 1.6143 1.6143 2.2790 2.2790 2.4478 2.4478 5.8945 5.8945 7.5404 7.5404 8.0036 8.0036 8.5894 8.5894 k = 0.4024-0.2323 0.3286 ( 3386 PWs) bands (ev): -26.9492 -26.9492 -26.9277 -26.9277 -10.7266 -10.7266 -10.7137 -10.7137 -10.5009 -10.5009 -10.3826 -10.3826 -10.2972 -10.2972 -10.2528 -10.2528 -7.4564 -7.4564 1.6080 1.6080 2.2817 2.2817 2.4507 2.4507 5.8662 5.8662 7.4944 7.4944 8.1310 8.1310 8.6243 8.6243 k = 0.4146-0.2394 0.3385 ( 3378 PWs) bands (ev): -26.9488 -26.9488 -26.9280 -26.9280 -10.7321 -10.7321 -10.7141 -10.7141 -10.5019 -10.5019 -10.3831 -10.3831 -10.2929 -10.2929 -10.2523 -10.2523 -7.4526 -7.4526 1.6026 1.6026 2.2841 2.2841 2.4532 2.4532 5.8398 5.8398 7.4536 7.4536 8.2587 8.2587 8.6566 8.6566 k = 0.4268-0.2464 0.3485 ( 3382 PWs) bands (ev): -26.9484 -26.9484 -26.9284 -26.9284 -10.7369 -10.7369 -10.7144 -10.7144 -10.5027 -10.5027 -10.3835 -10.3835 -10.2891 -10.2891 -10.2517 -10.2517 -7.4493 -7.4493 1.5979 1.5979 2.2862 2.2862 2.4555 2.4555 5.8158 5.8158 7.4181 7.4181 8.3851 8.3851 8.6858 8.6858 k = 0.4390-0.2535 0.3585 ( 3374 PWs) bands (ev): -26.9481 -26.9481 -26.9286 -26.9286 -10.7411 -10.7411 -10.7147 -10.7147 -10.5034 -10.5034 -10.3839 -10.3839 -10.2857 -10.2857 -10.2513 -10.2513 -7.4465 -7.4465 1.5941 1.5941 2.2880 2.2880 2.4574 2.4574 5.7948 5.7948 7.3879 7.3879 8.5083 8.5083 8.7114 8.7114 k = 0.4512-0.2605 0.3684 ( 3362 PWs) bands (ev): -26.9478 -26.9478 -26.9288 -26.9288 -10.7445 -10.7445 -10.7150 -10.7150 -10.5040 -10.5040 -10.3841 -10.3841 -10.2830 -10.2830 -10.2509 -10.2509 -7.4442 -7.4442 1.5911 1.5911 2.2895 2.2895 2.4590 2.4590 5.7772 5.7772 7.3632 7.3632 8.6253 8.6253 8.7331 8.7331 k = 0.4634-0.2676 0.3784 ( 3362 PWs) bands (ev): -26.9476 -26.9476 -26.9290 -26.9290 -10.7472 -10.7472 -10.7152 -10.7152 -10.5045 -10.5045 -10.3843 -10.3843 -10.2809 -10.2809 -10.2507 -10.2507 -7.4424 -7.4424 1.5887 1.5887 2.2907 2.2907 2.4602 2.4602 5.7632 5.7632 7.3439 7.3439 8.7322 8.7322 8.7504 8.7504 k = 0.4756-0.2746 0.3883 ( 3370 PWs) bands (ev): -26.9475 -26.9475 -26.9292 -26.9292 -10.7491 -10.7491 -10.7153 -10.7153 -10.5048 -10.5048 -10.3845 -10.3845 -10.2793 -10.2793 -10.2505 -10.2505 -7.4411 -7.4411 1.5871 1.5871 2.2916 2.2916 2.4611 2.4611 5.7531 5.7531 7.3301 7.3301 8.7630 8.7630 8.8221 8.8221 k = 0.4878-0.2816 0.3983 ( 3370 PWs) bands (ev): -26.9474 -26.9474 -26.9293 -26.9293 -10.7503 -10.7503 -10.7154 -10.7154 -10.5050 -10.5050 -10.3846 -10.3846 -10.2784 -10.2784 -10.2503 -10.2503 -7.4403 -7.4403 1.5861 1.5861 2.2921 2.2921 2.4616 2.4616 5.7469 5.7469 7.3218 7.3218 8.7707 8.7707 8.8848 8.8848 k = 0.5000-0.2887 0.4082 ( 3378 PWs) bands (ev): -26.9474 -26.9474 -26.9293 -26.9293 -10.7507 -10.7507 -10.7154 -10.7154 -10.5051 -10.5051 -10.3846 -10.3846 -10.2781 -10.2781 -10.2503 -10.2503 -7.4400 -7.4400 1.5858 1.5858 2.2923 2.2923 2.4618 2.4618 5.7449 5.7449 7.3190 7.3190 8.7733 8.7733 8.9078 8.9078 k = 0.5000-0.2887 0.4082 ( 3378 PWs) bands (ev): -26.9474 -26.9474 -26.9293 -26.9293 -10.7507 -10.7507 -10.7154 -10.7154 -10.5051 -10.5051 -10.3846 -10.3846 -10.2781 -10.2781 -10.2503 -10.2503 -7.4400 -7.4400 1.5858 1.5858 2.2923 2.2923 2.4618 2.4618 5.7449 5.7449 7.3190 7.3190 8.7733 8.7733 8.9078 8.9078 k = 0.5000-0.2749 0.4180 ( 3372 PWs) bands (ev): -26.9473 -26.9473 -26.9293 -26.9293 -10.7507 -10.7507 -10.7153 -10.7153 -10.5050 -10.5050 -10.3847 -10.3847 -10.2782 -10.2782 -10.2505 -10.2505 -7.4400 -7.4400 1.5867 1.5867 2.2917 2.2917 2.4611 2.4611 5.7461 5.7461 7.3205 7.3205 8.7736 8.7736 8.9040 8.9040 k = 0.5000-0.2612 0.4277 ( 3362 PWs) bands (ev): -26.9473 -26.9473 -26.9293 -26.9293 -10.7506 -10.7506 -10.7148 -10.7148 -10.5047 -10.5047 -10.3850 -10.3850 -10.2782 -10.2782 -10.2510 -10.2510 -7.4400 -7.4400 1.5895 1.5895 2.2900 2.2900 2.4592 2.4592 5.7496 5.7496 7.3249 7.3249 8.7740 8.7740 8.8936 8.8936 k = 0.5000-0.2474 0.4374 ( 3354 PWs) bands (ev): -26.9471 -26.9471 -26.9294 -26.9294 -10.7506 -10.7506 -10.7140 -10.7140 -10.5042 -10.5042 -10.3856 -10.3856 -10.2783 -10.2783 -10.2518 -10.2518 -7.4400 -7.4400 1.5941 1.5941 2.2870 2.2870 2.4560 2.4560 5.7555 5.7555 7.3322 7.3322 8.7720 8.7720 8.8799 8.8799 k = 0.5000-0.2337 0.4471 ( 3352 PWs) bands (ev): -26.9469 -26.9469 -26.9296 -26.9296 -10.7504 -10.7504 -10.7129 -10.7129 -10.5034 -10.5034 -10.3864 -10.3864 -10.2784 -10.2784 -10.2529 -10.2529 -7.4399 -7.4399 1.6004 1.6004 2.2828 2.2828 2.4517 2.4517 5.7637 5.7637 7.3424 7.3424 8.7624 8.7624 8.8690 8.8690 k = 0.5000-0.2199 0.4568 ( 3352 PWs) bands (ev): -26.9467 -26.9467 -26.9298 -26.9298 -10.7503 -10.7503 -10.7116 -10.7116 -10.5025 -10.5025 -10.3875 -10.3875 -10.2786 -10.2786 -10.2543 -10.2543 -7.4399 -7.4399 1.6086 1.6086 2.2773 2.2773 2.4464 2.4464 5.7739 5.7739 7.3555 7.3555 8.7399 8.7399 8.8674 8.8674 k = 0.5000-0.2062 0.4666 ( 3354 PWs) bands (ev): -26.9464 -26.9464 -26.9301 -26.9301 -10.7501 -10.7501 -10.7101 -10.7101 -10.5014 -10.5014 -10.3889 -10.3889 -10.2788 -10.2788 -10.2559 -10.2559 -7.4398 -7.4398 1.6185 1.6185 2.2703 2.2703 2.4405 2.4405 5.7861 5.7861 7.3714 7.3714 8.7052 8.7052 8.8757 8.8757 k = 0.5000-0.1925 0.4763 ( 3362 PWs) bands (ev): -26.9461 -26.9461 -26.9305 -26.9305 -10.7499 -10.7499 -10.7084 -10.7084 -10.4999 -10.4999 -10.3905 -10.3905 -10.2791 -10.2791 -10.2577 -10.2577 -7.4397 -7.4397 1.6300 1.6300 2.2618 2.2618 2.4341 2.4341 5.8000 5.8000 7.3901 7.3901 8.6621 8.6621 8.8912 8.8912 k = 0.5000-0.1787 0.4860 ( 3358 PWs) bands (ev): -26.9458 -26.9458 -26.9308 -26.9308 -10.7496 -10.7496 -10.7065 -10.7065 -10.4982 -10.4982 -10.3925 -10.3925 -10.2793 -10.2793 -10.2597 -10.2597 -7.4396 -7.4396 1.6430 1.6430 2.2517 2.2517 2.4274 2.4274 5.8154 5.8154 7.4115 7.4115 8.6136 8.6136 8.9117 8.9117 k = 0.5000-0.1650 0.4957 ( 3362 PWs) bands (ev): -26.9454 -26.9454 -26.9312 -26.9312 -10.7493 -10.7493 -10.7046 -10.7046 -10.4963 -10.4963 -10.3947 -10.3947 -10.2796 -10.2796 -10.2617 -10.2617 -7.4396 -7.4396 1.6575 1.6575 2.2400 2.2400 2.4207 2.4207 5.8320 5.8320 7.4355 7.4355 8.5616 8.5616 8.9360 8.9360 k = 0.5000-0.1512 0.5055 ( 3366 PWs) bands (ev): -26.9450 -26.9450 -26.9317 -26.9317 -10.7489 -10.7489 -10.7027 -10.7027 -10.4940 -10.4940 -10.3973 -10.3973 -10.2798 -10.2798 -10.2638 -10.2638 -7.4395 -7.4395 1.6734 1.6734 2.2265 2.2265 2.4142 2.4142 5.8496 5.8496 7.4620 7.4620 8.5073 8.5073 8.9634 8.9634 k = 0.5000-0.1375 0.5152 ( 3372 PWs) bands (ev): -26.9445 -26.9445 -26.9322 -26.9322 -10.7486 -10.7486 -10.7008 -10.7008 -10.4914 -10.4914 -10.4003 -10.4003 -10.2801 -10.2801 -10.2659 -10.2659 -7.4394 -7.4394 1.6905 1.6905 2.2114 2.2114 2.4081 2.4081 5.8676 5.8676 7.4911 7.4911 8.4514 8.4514 8.9929 8.9929 k = 0.5000-0.1237 0.5249 ( 3370 PWs) bands (ev): -26.9440 -26.9440 -26.9327 -26.9327 -10.7481 -10.7481 -10.6989 -10.6989 -10.4885 -10.4885 -10.4035 -10.4035 -10.2803 -10.2803 -10.2680 -10.2680 -7.4393 -7.4393 1.7087 1.7087 2.1949 2.1949 2.4024 2.4024 5.8859 5.8859 7.5225 7.5225 8.3948 8.3948 8.9841 8.9841 k = 0.5000-0.1100 0.5346 ( 3370 PWs) bands (ev): -26.9434 -26.9434 -26.9332 -26.9332 -10.7477 -10.7477 -10.6971 -10.6971 -10.4853 -10.4853 -10.4071 -10.4071 -10.2806 -10.2806 -10.2700 -10.2700 -7.4392 -7.4392 1.7277 1.7277 2.1770 2.1770 2.3974 2.3974 5.9039 5.9039 7.5563 7.5563 8.3377 8.3377 8.9280 8.9280 k = 0.5000-0.0962 0.5443 ( 3382 PWs) bands (ev): -26.9429 -26.9429 -26.9338 -26.9338 -10.7474 -10.7474 -10.6954 -10.6954 -10.4817 -10.4817 -10.4111 -10.4111 -10.2808 -10.2808 -10.2718 -10.2718 -7.4391 -7.4391 1.7473 1.7473 2.1583 2.1583 2.3929 2.3929 5.9212 5.9212 7.5922 7.5922 8.2807 8.2807 8.8754 8.8754 k = 0.5000-0.0825 0.5541 ( 3374 PWs) bands (ev): -26.9423 -26.9423 -26.9344 -26.9344 -10.7470 -10.7470 -10.6939 -10.6939 -10.4779 -10.4779 -10.4152 -10.4152 -10.2809 -10.2809 -10.2735 -10.2735 -7.4390 -7.4390 1.7671 1.7671 2.1389 2.1389 2.3890 2.3890 5.9374 5.9374 7.6304 7.6304 8.2240 8.2240 8.8277 8.8277 k = 0.5000-0.0687 0.5638 ( 3374 PWs) bands (ev): -26.9417 -26.9417 -26.9350 -26.9350 -10.7466 -10.7466 -10.6926 -10.6926 -10.4739 -10.4739 -10.4196 -10.4196 -10.2810 -10.2810 -10.2750 -10.2750 -7.4390 -7.4390 1.7868 1.7868 2.1195 2.1195 2.3858 2.3858 5.9520 5.9520 7.6705 7.6705 8.1679 8.1679 8.7859 8.7859 k = 0.5000-0.0550 0.5735 ( 3370 PWs) bands (ev): -26.9410 -26.9410 -26.9357 -26.9357 -10.7463 -10.7463 -10.6915 -10.6915 -10.4697 -10.4697 -10.4241 -10.4241 -10.2810 -10.2810 -10.2764 -10.2764 -7.4389 -7.4389 1.8057 1.8057 2.1007 2.1007 2.3832 2.3832 5.9647 5.9647 7.7126 7.7126 8.1126 8.1126 8.7508 8.7508 k = 0.5000-0.0412 0.5832 ( 3378 PWs) bands (ev): -26.9404 -26.9404 -26.9364 -26.9364 -10.7461 -10.7461 -10.6907 -10.6907 -10.4655 -10.4655 -10.4286 -10.4286 -10.2809 -10.2809 -10.2775 -10.2775 -7.4389 -7.4389 1.8228 1.8228 2.0836 2.0836 2.3812 2.3812 5.9749 5.9749 7.7564 7.7564 8.0584 8.0584 8.7227 8.7227 k = 0.5000-0.0275 0.5929 ( 3390 PWs) bands (ev): -26.9397 -26.9397 -26.9370 -26.9370 -10.7459 -10.7459 -10.6900 -10.6900 -10.4615 -10.4615 -10.4328 -10.4328 -10.2807 -10.2807 -10.2785 -10.2785 -7.4388 -7.4388 1.8370 1.8370 2.0694 2.0694 2.3797 2.3797 5.9825 5.9825 7.8017 7.8017 8.0057 8.0057 8.7024 8.7024 k = 0.5000-0.0137 0.6027 ( 3380 PWs) bands (ev): -26.9390 -26.9390 -26.9377 -26.9377 -10.7458 -10.7458 -10.6897 -10.6897 -10.4583 -10.4583 -10.4360 -10.4360 -10.2804 -10.2804 -10.2793 -10.2793 -7.4388 -7.4388 1.8465 1.8465 2.0598 2.0598 2.3789 2.3789 5.9872 5.9872 7.8475 7.8475 7.9555 7.9555 8.6900 8.6900 k = 0.5000-0.0000 0.6124 ( 3380 PWs) bands (ev): -26.9384 -26.9384 -26.9384 -26.9384 -10.7458 -10.7458 -10.6895 -10.6895 -10.4570 -10.4570 -10.4374 -10.4374 -10.2800 -10.2800 -10.2798 -10.2798 -7.4388 -7.4388 1.8500 1.8500 2.0564 2.0564 2.3786 2.3786 5.9888 5.9888 7.8804 7.8804 7.9210 7.9210 8.6859 8.6859 k = 0.5000-0.0000 0.6124 ( 3380 PWs) bands (ev): -26.9384 -26.9384 -26.9384 -26.9384 -10.7458 -10.7458 -10.6895 -10.6895 -10.4570 -10.4570 -10.4374 -10.4374 -10.2800 -10.2800 -10.2798 -10.2798 -7.4388 -7.4388 1.8500 1.8500 2.0564 2.0564 2.3786 2.3786 5.9888 5.9888 7.8804 7.8804 7.9210 7.9210 8.6859 8.6859 k = 0.4917 0.0144 0.6124 ( 3380 PWs) bands (ev): -26.9388 -26.9388 -26.9379 -26.9379 -10.7457 -10.7457 -10.6895 -10.6895 -10.4577 -10.4577 -10.4367 -10.4367 -10.2803 -10.2803 -10.2796 -10.2796 -7.4389 -7.4389 1.8483 1.8483 2.0580 2.0580 2.3787 2.3787 5.9889 5.9889 7.8595 7.8595 7.9423 7.9423 8.6866 8.6866 k = 0.4833 0.0289 0.6124 ( 3388 PWs) bands (ev): -26.9393 -26.9393 -26.9375 -26.9375 -10.7455 -10.7455 -10.6895 -10.6895 -10.4595 -10.4595 -10.4348 -10.4348 -10.2807 -10.2807 -10.2795 -10.2795 -7.4390 -7.4390 1.8438 1.8438 2.0626 2.0626 2.3793 2.3793 5.9894 5.9894 7.8251 7.8251 7.9784 7.9784 8.6888 8.6888 k = 0.4750 0.0433 0.6124 ( 3378 PWs) bands (ev): -26.9397 -26.9397 -26.9371 -26.9371 -10.7452 -10.7452 -10.6895 -10.6895 -10.4618 -10.4618 -10.4322 -10.4322 -10.2810 -10.2810 -10.2795 -10.2795 -7.4393 -7.4393 1.8369 1.8369 2.0693 2.0693 2.3802 2.3802 5.9900 5.9900 7.7887 7.7887 8.0184 8.0184 8.6924 8.6924 k = 0.4667 0.0577 0.6124 ( 3368 PWs) bands (ev): -26.9400 -26.9400 -26.9367 -26.9367 -10.7448 -10.7448 -10.6895 -10.6895 -10.4645 -10.4645 -10.4292 -10.4292 -10.2813 -10.2813 -10.2797 -10.2797 -7.4396 -7.4396 1.8286 1.8286 2.0775 2.0775 2.3815 2.3815 5.9908 5.9908 7.7523 7.7523 8.0608 8.0608 8.6971 8.6971 k = 0.4583 0.0722 0.6124 ( 3376 PWs) bands (ev): -26.9404 -26.9404 -26.9363 -26.9363 -10.7443 -10.7443 -10.6894 -10.6894 -10.4673 -10.4673 -10.4261 -10.4261 -10.2816 -10.2816 -10.2800 -10.2800 -7.4399 -7.4399 1.8195 1.8195 2.0864 2.0864 2.3831 2.3831 5.9916 5.9916 7.7166 7.7166 8.1052 8.1052 8.7027 8.7027 k = 0.4500 0.0866 0.6124 ( 3370 PWs) bands (ev): -26.9407 -26.9407 -26.9360 -26.9360 -10.7439 -10.7439 -10.6893 -10.6893 -10.4701 -10.4701 -10.4229 -10.4229 -10.2819 -10.2819 -10.2804 -10.2804 -7.4403 -7.4403 1.8101 1.8101 2.0953 2.0953 2.3850 2.3850 5.9926 5.9926 7.6825 7.6825 8.1511 8.1511 8.7091 8.7091 k = 0.4417 0.1010 0.6124 ( 3364 PWs) bands (ev): -26.9410 -26.9410 -26.9357 -26.9357 -10.7434 -10.7434 -10.6892 -10.6892 -10.4727 -10.4727 -10.4199 -10.4199 -10.2822 -10.2822 -10.2807 -10.2807 -7.4407 -7.4407 1.8008 1.8008 2.1040 2.1040 2.3872 2.3872 5.9935 5.9935 7.6504 7.6504 8.1982 8.1982 8.7158 8.7158 k = 0.4333 0.1155 0.6124 ( 3368 PWs) bands (ev): -26.9413 -26.9413 -26.9354 -26.9354 -10.7429 -10.7429 -10.6891 -10.6891 -10.4751 -10.4751 -10.4170 -10.4170 -10.2826 -10.2826 -10.2811 -10.2811 -7.4410 -7.4410 1.7920 1.7920 2.1121 2.1121 2.3895 2.3895 5.9944 5.9944 7.6210 7.6210 8.2460 8.2460 8.7227 8.7227 k = 0.4250 0.1299 0.6124 ( 3370 PWs) bands (ev): -26.9415 -26.9415 -26.9352 -26.9352 -10.7425 -10.7425 -10.6890 -10.6890 -10.4773 -10.4773 -10.4144 -10.4144 -10.2831 -10.2831 -10.2813 -10.2813 -7.4414 -7.4414 1.7840 1.7840 2.1193 2.1193 2.3919 2.3919 5.9952 5.9952 7.5947 7.5947 8.2940 8.2940 8.7295 8.7295 k = 0.4167 0.1443 0.6124 ( 3375 PWs) bands (ev): -26.9417 -26.9417 -26.9350 -26.9350 -10.7421 -10.7421 -10.6889 -10.6889 -10.4793 -10.4793 -10.4120 -10.4120 -10.2836 -10.2836 -10.2815 -10.2815 -7.4417 -7.4417 1.7770 1.7770 2.1255 2.1255 2.3942 2.3942 5.9960 5.9960 7.5717 7.5717 8.3412 8.3412 8.7358 8.7358 k = 0.4083 0.1588 0.6124 ( 3369 PWs) bands (ev): -26.9418 -26.9418 -26.9349 -26.9349 -10.7418 -10.7418 -10.6887 -10.6887 -10.4809 -10.4809 -10.4100 -10.4100 -10.2841 -10.2841 -10.2816 -10.2816 -7.4420 -7.4420 1.7710 1.7710 2.1306 2.1306 2.3963 2.3963 5.9966 5.9966 7.5525 7.5525 8.3865 8.3865 8.7414 8.7414 k = 0.4000 0.1732 0.6124 ( 3376 PWs) bands (ev): -26.9420 -26.9420 -26.9348 -26.9348 -10.7415 -10.7415 -10.6886 -10.6886 -10.4822 -10.4822 -10.4084 -10.4084 -10.2845 -10.2845 -10.2818 -10.2818 -7.4422 -7.4422 1.7663 1.7663 2.1346 2.1346 2.3981 2.3981 5.9971 5.9971 7.5373 7.5373 8.4281 8.4281 8.7461 8.7461 k = 0.3917 0.1876 0.6124 ( 3374 PWs) bands (ev): -26.9421 -26.9421 -26.9347 -26.9347 -10.7413 -10.7413 -10.6885 -10.6885 -10.4832 -10.4832 -10.4072 -10.4072 -10.2848 -10.2848 -10.2818 -10.2818 -7.4424 -7.4424 1.7628 1.7628 2.1375 2.1375 2.3994 2.3994 5.9975 5.9975 7.5263 7.5263 8.4630 8.4630 8.7497 8.7497 k = 0.3833 0.2021 0.6124 ( 3365 PWs) bands (ev): -26.9421 -26.9421 -26.9346 -26.9346 -10.7412 -10.7412 -10.6885 -10.6885 -10.4837 -10.4837 -10.4065 -10.4065 -10.2850 -10.2850 -10.2818 -10.2818 -7.4425 -7.4425 1.7607 1.7607 2.1392 2.1392 2.4003 2.4003 5.9977 5.9977 7.5197 7.5197 8.4871 8.4871 8.7519 8.7519 k = 0.3750 0.2165 0.6124 ( 3362 PWs) bands (ev): -26.9421 -26.9421 -26.9346 -26.9346 -10.7411 -10.7411 -10.6884 -10.6884 -10.4839 -10.4839 -10.4063 -10.4063 -10.2851 -10.2851 -10.2819 -10.2819 -7.4425 -7.4425 1.7600 1.7600 2.1398 2.1398 2.4006 2.4006 5.9978 5.9978 7.5174 7.5174 8.4959 8.4959 8.7527 8.7527 k = 0.3750 0.2165 0.6124 ( 3362 PWs) bands (ev): -26.9421 -26.9421 -26.9346 -26.9346 -10.7411 -10.7411 -10.6884 -10.6884 -10.4839 -10.4839 -10.4063 -10.4063 -10.2851 -10.2851 -10.2819 -10.2819 -7.4425 -7.4425 1.7600 1.7600 2.1398 2.1398 2.4006 2.4006 5.9978 5.9978 7.5174 7.5174 8.4959 8.4959 8.7527 8.7527 k = 0.3665 0.2116 0.5985 ( 3358 PWs) bands (ev): -26.9414 -26.9414 -26.9353 -26.9353 -10.7392 -10.7392 -10.6855 -10.6855 -10.4810 -10.4810 -10.4088 -10.4088 -10.2893 -10.2893 -10.2826 -10.2826 -7.4435 -7.4435 1.7791 1.7791 2.1213 2.1213 2.3978 2.3978 6.0312 6.0312 7.5273 7.5273 8.4703 8.4703 8.6792 8.6792 k = 0.3580 0.2067 0.5845 ( 3368 PWs) bands (ev): -26.9407 -26.9407 -26.9360 -26.9360 -10.7372 -10.7372 -10.6826 -10.6826 -10.4780 -10.4780 -10.4113 -10.4113 -10.2939 -10.2939 -10.2831 -10.2831 -7.4446 -7.4446 1.7977 1.7977 2.1037 2.1037 2.3954 2.3954 6.0661 6.0661 7.5336 7.5336 8.4477 8.4477 8.6072 8.6072 k = 0.3494 0.2017 0.5706 ( 3362 PWs) bands (ev): -26.9399 -26.9399 -26.9368 -26.9368 -10.7350 -10.7350 -10.6796 -10.6796 -10.4748 -10.4748 -10.4137 -10.4137 -10.2987 -10.2987 -10.2837 -10.2837 -7.4460 -7.4460 1.8149 1.8149 2.0876 2.0876 2.3932 2.3932 6.1021 6.1021 7.5359 7.5359 8.4282 8.4282 8.5371 8.5371 k = 0.3409 0.1968 0.5567 ( 3366 PWs) bands (ev): -26.9391 -26.9391 -26.9376 -26.9376 -10.7327 -10.7327 -10.6766 -10.6766 -10.4715 -10.4715 -10.4162 -10.4162 -10.3037 -10.3037 -10.2842 -10.2842 -7.4476 -7.4476 1.8302 1.8302 2.0739 2.0739 2.3911 2.3911 6.1391 6.1391 7.5339 7.5339 8.4119 8.4119 8.4693 8.4693 k = 0.3324 0.1919 0.5428 ( 3370 PWs) bands (ev): -26.9385 -26.9385 -26.9383 -26.9383 -10.7302 -10.7302 -10.6736 -10.6736 -10.4681 -10.4681 -10.4184 -10.4184 -10.3088 -10.3088 -10.2848 -10.2848 -7.4494 -7.4494 1.8426 1.8426 2.0636 2.0636 2.3893 2.3893 6.1766 6.1766 7.5273 7.5273 8.3952 8.3952 8.4078 8.4078 k = 0.3239 0.1870 0.5289 ( 3366 PWs) bands (ev): -26.9393 -26.9393 -26.9375 -26.9375 -10.7276 -10.7276 -10.6706 -10.6706 -10.4647 -10.4647 -10.4205 -10.4205 -10.3140 -10.3140 -10.2853 -10.2853 -7.4516 -7.4516 1.8511 1.8511 2.0576 2.0576 2.3875 2.3875 6.2141 6.2141 7.5162 7.5162 8.3385 8.3385 8.3924 8.3924 k = 0.3153 0.1821 0.5149 ( 3376 PWs) bands (ev): -26.9403 -26.9403 -26.9366 -26.9366 -10.7250 -10.7250 -10.6676 -10.6676 -10.4613 -10.4613 -10.4224 -10.4224 -10.3193 -10.3193 -10.2858 -10.2858 -7.4540 -7.4540 1.8552 1.8552 2.0566 2.0566 2.3859 2.3859 6.2511 6.2511 7.5007 7.5007 8.2780 8.2780 8.3874 8.3874 k = 0.3068 0.1771 0.5010 ( 3376 PWs) bands (ev): -26.9412 -26.9412 -26.9357 -26.9357 -10.7223 -10.7223 -10.6645 -10.6645 -10.4580 -10.4580 -10.4238 -10.4238 -10.3248 -10.3248 -10.2863 -10.2863 -7.4567 -7.4567 1.8548 1.8548 2.0605 2.0605 2.3843 2.3843 6.2868 6.2868 7.4814 7.4814 8.2198 8.2198 8.3868 8.3868 k = 0.2983 0.1722 0.4871 ( 3384 PWs) bands (ev): -26.9421 -26.9421 -26.9348 -26.9348 -10.7197 -10.7197 -10.6614 -10.6614 -10.4551 -10.4551 -10.4246 -10.4246 -10.3303 -10.3303 -10.2868 -10.2868 -7.4598 -7.4598 1.8508 1.8508 2.0685 2.0685 2.3828 2.3828 6.3202 6.3202 7.4590 7.4590 8.1643 8.1643 8.3904 8.3904 k = 0.2898 0.1673 0.4732 ( 3382 PWs) bands (ev): -26.9431 -26.9431 -26.9339 -26.9339 -10.7170 -10.7170 -10.6582 -10.6582 -10.4527 -10.4527 -10.4246 -10.4246 -10.3358 -10.3358 -10.2872 -10.2872 -7.4631 -7.4631 1.8444 1.8444 2.0794 2.0794 2.3814 2.3814 6.3500 6.3500 7.4350 7.4350 8.1117 8.1117 8.3983 8.3983 k = 0.2812 0.1624 0.4593 ( 3384 PWs) bands (ev): -26.9440 -26.9440 -26.9330 -26.9330 -10.7145 -10.7145 -10.6549 -10.6549 -10.4511 -10.4511 -10.4236 -10.4236 -10.3414 -10.3414 -10.2877 -10.2877 -7.4669 -7.4669 1.8366 1.8366 2.0922 2.0922 2.3801 2.3801 6.3747 6.3747 7.4108 7.4108 8.0619 8.0619 8.4107 8.4107 k = 0.2727 0.1575 0.4454 ( 3390 PWs) bands (ev): -26.9451 -26.9451 -26.9321 -26.9321 -10.7121 -10.7121 -10.6516 -10.6516 -10.4502 -10.4502 -10.4215 -10.4215 -10.3470 -10.3470 -10.2880 -10.2880 -7.4709 -7.4709 1.8285 1.8285 2.1058 2.1058 2.3789 2.3789 6.3924 6.3924 7.3885 7.3885 8.0150 8.0150 8.4275 8.4275 k = 0.2642 0.1525 0.4314 ( 3386 PWs) bands (ev): -26.9460 -26.9460 -26.9311 -26.9311 -10.7099 -10.7099 -10.6480 -10.6480 -10.4501 -10.4501 -10.4184 -10.4184 -10.3526 -10.3526 -10.2884 -10.2884 -7.4753 -7.4753 1.8206 1.8206 2.1196 2.1196 2.3778 2.3778 6.4011 6.4011 7.3703 7.3703 7.9711 7.9711 8.4489 8.4489 k = 0.2557 0.1476 0.4175 ( 3386 PWs) bands (ev): -26.9470 -26.9470 -26.9302 -26.9302 -10.7079 -10.7079 -10.6444 -10.6444 -10.4505 -10.4505 -10.4145 -10.4145 -10.3582 -10.3582 -10.2887 -10.2887 -7.4800 -7.4800 1.8135 1.8135 2.1330 2.1330 2.3769 2.3769 6.3990 6.3990 7.3584 7.3584 7.9302 7.9302 8.4749 8.4749 k = 0.2472 0.1427 0.4036 ( 3390 PWs) bands (ev): -26.9481 -26.9481 -26.9292 -26.9292 -10.7062 -10.7062 -10.6405 -10.6405 -10.4511 -10.4511 -10.4100 -10.4100 -10.3638 -10.3638 -10.2889 -10.2889 -7.4851 -7.4851 1.8075 1.8075 2.1457 2.1457 2.3760 2.3760 6.3845 6.3845 7.3546 7.3546 7.8922 7.8922 8.5054 8.5054 k = 0.2386 0.1378 0.3897 ( 3390 PWs) bands (ev): -26.9490 -26.9490 -26.9283 -26.9283 -10.7048 -10.7048 -10.6365 -10.6365 -10.4519 -10.4519 -10.4050 -10.4050 -10.3693 -10.3693 -10.2891 -10.2891 -7.4905 -7.4905 1.8029 1.8029 2.1574 2.1574 2.3753 2.3753 6.3569 6.3569 7.3596 7.3596 7.8572 7.8572 8.5405 8.5405 k = 0.2301 0.1329 0.3758 ( 3390 PWs) bands (ev): -26.9500 -26.9500 -26.9273 -26.9273 -10.7036 -10.7036 -10.6322 -10.6322 -10.4528 -10.4528 -10.3998 -10.3998 -10.3747 -10.3747 -10.2892 -10.2892 -7.4962 -7.4962 1.7999 1.7999 2.1680 2.1680 2.3746 2.3746 6.3167 6.3167 7.3734 7.3734 7.8251 7.8251 8.5801 8.5801 k = 0.2216 0.1279 0.3619 ( 3381 PWs) bands (ev): -26.9510 -26.9510 -26.9264 -26.9264 -10.7028 -10.7028 -10.6279 -10.6279 -10.4537 -10.4537 -10.3943 -10.3943 -10.3801 -10.3801 -10.2893 -10.2893 -7.5021 -7.5021 1.7986 1.7986 2.1774 2.1774 2.3740 2.3740 6.2649 6.2649 7.3950 7.3950 7.7959 7.7959 8.6242 8.6242 k = 0.2131 0.1230 0.3479 ( 3385 PWs) bands (ev): -26.9520 -26.9520 -26.9254 -26.9254 -10.7022 -10.7022 -10.6233 -10.6233 -10.4545 -10.4545 -10.3889 -10.3889 -10.3851 -10.3851 -10.2892 -10.2892 -7.5084 -7.5084 1.7991 1.7991 2.1856 2.1856 2.3735 2.3735 6.2031 6.2031 7.4228 7.4228 7.7696 7.7696 8.6725 8.6725 k = 0.2045 0.1181 0.3340 ( 3393 PWs) bands (ev): -26.9530 -26.9530 -26.9245 -26.9245 -10.7020 -10.7020 -10.6187 -10.6187 -10.4552 -10.4552 -10.3908 -10.3908 -10.3826 -10.3826 -10.2892 -10.2892 -7.5149 -7.5149 1.8015 1.8015 2.1925 2.1925 2.3730 2.3730 6.1330 6.1330 7.4551 7.4551 7.7461 7.7461 8.7249 8.7249 k = 0.1960 0.1132 0.3201 ( 3393 PWs) bands (ev): -26.9539 -26.9539 -26.9236 -26.9236 -10.7020 -10.7020 -10.6140 -10.6140 -10.4559 -10.4559 -10.3958 -10.3958 -10.3768 -10.3768 -10.2890 -10.2890 -7.5216 -7.5216 1.8057 1.8057 2.1984 2.1984 2.3725 2.3725 6.0563 6.0563 7.4901 7.4901 7.7254 7.7254 8.7813 8.7813 k = 0.1875 0.1083 0.3062 ( 3397 PWs) bands (ev): -26.9549 -26.9549 -26.9228 -26.9228 -10.7022 -10.7022 -10.6092 -10.6092 -10.4565 -10.4565 -10.4007 -10.4007 -10.3708 -10.3708 -10.2888 -10.2888 -7.5286 -7.5286 1.8117 1.8117 2.2032 2.2032 2.3718 2.3718 5.9744 5.9744 7.5261 7.5261 7.7073 7.7073 8.8411 8.8411 k = 0.1790 0.1033 0.2923 ( 3393 PWs) bands (ev): -26.9558 -26.9558 -26.9219 -26.9219 -10.7027 -10.7027 -10.6045 -10.6045 -10.4570 -10.4570 -10.4055 -10.4055 -10.3647 -10.3647 -10.2885 -10.2885 -7.5357 -7.5357 1.8196 1.8196 2.2071 2.2071 2.3709 2.3709 5.8887 5.8887 7.5617 7.5617 7.6918 7.6918 8.8980 8.8980 k = 0.1705 0.0984 0.2784 ( 3393 PWs) bands (ev): -26.9567 -26.9567 -26.9211 -26.9211 -10.7033 -10.7033 -10.5997 -10.5997 -10.4575 -10.4575 -10.4101 -10.4101 -10.3586 -10.3586 -10.2881 -10.2881 -7.5429 -7.5429 1.8292 1.8292 2.2104 2.2104 2.3699 2.3699 5.8003 5.8003 7.5954 7.5954 7.6788 7.6788 8.9119 8.9119 k = 0.1619 0.0935 0.2644 ( 3393 PWs) bands (ev): -26.9575 -26.9575 -26.9203 -26.9203 -10.7041 -10.7041 -10.5950 -10.5950 -10.4578 -10.4578 -10.4146 -10.4146 -10.3525 -10.3525 -10.2877 -10.2877 -7.5502 -7.5502 1.8405 1.8405 2.2131 2.2131 2.3686 2.3686 5.7101 5.7101 7.6262 7.6262 7.6682 7.6682 8.9265 8.9265 k = 0.1534 0.0886 0.2505 ( 3395 PWs) bands (ev): -26.9584 -26.9584 -26.9195 -26.9195 -10.7050 -10.7050 -10.5905 -10.5905 -10.4581 -10.4581 -10.4189 -10.4189 -10.3465 -10.3465 -10.2872 -10.2872 -7.5575 -7.5575 1.8532 1.8532 2.2155 2.2155 2.3670 2.3670 5.6189 5.6189 7.6531 7.6531 7.6601 7.6601 8.9470 8.9470 k = 0.1449 0.0837 0.2366 ( 3397 PWs) bands (ev): -26.9592 -26.9592 -26.9187 -26.9187 -10.7060 -10.7060 -10.5860 -10.5860 -10.4584 -10.4584 -10.4230 -10.4230 -10.3405 -10.3405 -10.2867 -10.2867 -7.5648 -7.5648 1.8671 1.8671 2.2178 2.2178 2.3652 2.3652 5.5275 5.5275 7.6534 7.6534 7.6764 7.6764 8.9739 8.9739 k = 0.1364 0.0787 0.2227 ( 3397 PWs) bands (ev): -26.9600 -26.9600 -26.9180 -26.9180 -10.7070 -10.7070 -10.5817 -10.5817 -10.4585 -10.4585 -10.4270 -10.4270 -10.3345 -10.3345 -10.2861 -10.2861 -7.5721 -7.5721 1.8822 1.8822 2.2201 2.2201 2.3630 2.3630 5.4365 5.4365 7.6491 7.6491 7.6946 7.6946 9.0071 9.0071 k = 0.1278 0.0738 0.2088 ( 3383 PWs) bands (ev): -26.9607 -26.9607 -26.9173 -26.9173 -10.7081 -10.7081 -10.5776 -10.5776 -10.4587 -10.4587 -10.4307 -10.4307 -10.3287 -10.3287 -10.2855 -10.2855 -7.5793 -7.5793 1.8980 1.8980 2.2228 2.2228 2.3606 2.3606 5.3467 5.3467 7.6466 7.6466 7.7084 7.7084 9.0463 9.0463 k = 0.1193 0.0689 0.1948 ( 3383 PWs) bands (ev): -26.9614 -26.9614 -26.9166 -26.9166 -10.7093 -10.7093 -10.5737 -10.5737 -10.4588 -10.4588 -10.4342 -10.4342 -10.3231 -10.3231 -10.2848 -10.2848 -7.5863 -7.5863 1.9142 1.9142 2.2261 2.2261 2.3581 2.3581 5.2585 5.2585 7.6457 7.6457 7.7179 7.7179 9.0909 9.0909 k = 0.1108 0.0640 0.1809 ( 3391 PWs) bands (ev): -26.9621 -26.9621 -26.9160 -26.9160 -10.7104 -10.7104 -10.5700 -10.5700 -10.4589 -10.4589 -10.4375 -10.4375 -10.3176 -10.3176 -10.2842 -10.2842 -7.5931 -7.5931 1.9306 1.9306 2.2301 2.2301 2.3553 2.3553 5.1726 5.1726 7.6462 7.6462 7.7236 7.7236 9.1400 9.1400 k = 0.1023 0.0590 0.1670 ( 3385 PWs) bands (ev): -26.9628 -26.9628 -26.9154 -26.9154 -10.7115 -10.7115 -10.5665 -10.5665 -10.4589 -10.4589 -10.4406 -10.4406 -10.3124 -10.3124 -10.2835 -10.2835 -7.5997 -7.5997 1.9466 1.9466 2.2352 2.2352 2.3524 2.3524 5.0895 5.0895 7.6480 7.6480 7.7261 7.7261 9.1928 9.1928 k = 0.0938 0.0541 0.1531 ( 3397 PWs) bands (ev): -26.9634 -26.9634 -26.9149 -26.9149 -10.7126 -10.7126 -10.5633 -10.5633 -10.4589 -10.4589 -10.4435 -10.4435 -10.3074 -10.3074 -10.2828 -10.2828 -7.6059 -7.6059 1.9619 1.9619 2.2414 2.2414 2.3495 2.3495 5.0098 5.0098 7.6507 7.6507 7.7259 7.7259 9.2480 9.2480 k = 0.0852 0.0492 0.1392 ( 3399 PWs) bands (ev): -26.9639 -26.9639 -26.9144 -26.9144 -10.7137 -10.7137 -10.5604 -10.5604 -10.4590 -10.4590 -10.4461 -10.4461 -10.3027 -10.3027 -10.2822 -10.2822 -7.6119 -7.6119 1.9761 1.9761 2.2488 2.2488 2.3466 2.3466 4.9341 4.9341 7.6543 7.6543 7.7237 7.7237 9.3047 9.3047 k = 0.0767 0.0443 0.1253 ( 3403 PWs) bands (ev): -26.9645 -26.9645 -26.9139 -26.9139 -10.7147 -10.7147 -10.5577 -10.5577 -10.4590 -10.4590 -10.4485 -10.4485 -10.2983 -10.2983 -10.2815 -10.2815 -7.6174 -7.6174 1.9889 1.9889 2.2575 2.2575 2.3437 2.3437 4.8630 4.8630 7.6585 7.6585 7.7201 7.7201 9.3614 9.3614 k = 0.0682 0.0394 0.1113 ( 3399 PWs) bands (ev): -26.9649 -26.9649 -26.9135 -26.9135 -10.7156 -10.7156 -10.5553 -10.5553 -10.4589 -10.4589 -10.4507 -10.4507 -10.2943 -10.2943 -10.2809 -10.2809 -7.6224 -7.6224 2.0001 2.0001 2.2673 2.2673 2.3410 2.3410 4.7970 4.7970 7.6631 7.6631 7.7156 7.7156 9.4170 9.4170 k = 0.0597 0.0344 0.0974 ( 3403 PWs) bands (ev): -26.9653 -26.9653 -26.9131 -26.9131 -10.7164 -10.7164 -10.5532 -10.5532 -10.4589 -10.4589 -10.4526 -10.4526 -10.2907 -10.2907 -10.2803 -10.2803 -7.6270 -7.6270 2.0096 2.0096 2.2779 2.2779 2.3385 2.3385 4.7367 4.7367 7.6678 7.6678 7.7106 7.7106 9.4700 9.4700 k = 0.0511 0.0295 0.0835 ( 3409 PWs) bands (ev): -26.9657 -26.9657 -26.9128 -26.9128 -10.7172 -10.7172 -10.5513 -10.5513 -10.4589 -10.4589 -10.4542 -10.4542 -10.2875 -10.2875 -10.2798 -10.2798 -7.6311 -7.6311 2.0174 2.0174 2.2888 2.2888 2.3362 2.3362 4.6829 4.6829 7.6724 7.6724 7.7055 7.7055 9.5187 9.5187 k = 0.0426 0.0246 0.0696 ( 3413 PWs) bands (ev): -26.9660 -26.9660 -26.9126 -26.9126 -10.7178 -10.7178 -10.5498 -10.5498 -10.4589 -10.4589 -10.4556 -10.4556 -10.2847 -10.2847 -10.2794 -10.2794 -7.6346 -7.6346 2.0236 2.0236 2.2994 2.2994 2.3341 2.3341 4.6360 4.6360 7.6767 7.6767 7.7006 7.7006 9.5610 9.5610 k = 0.0341 0.0197 0.0557 ( 3425 PWs) bands (ev): -26.9663 -26.9663 -26.9123 -26.9123 -10.7184 -10.7184 -10.5485 -10.5485 -10.4589 -10.4589 -10.4568 -10.4568 -10.2825 -10.2825 -10.2790 -10.2790 -7.6375 -7.6375 2.0284 2.0284 2.3092 2.3092 2.3324 2.3324 4.5968 4.5968 7.6805 7.6805 7.6964 7.6964 9.5943 9.5943 k = 0.0256 0.0148 0.0418 ( 3423 PWs) bands (ev): -26.9665 -26.9665 -26.9121 -26.9121 -10.7188 -10.7188 -10.5476 -10.5476 -10.4589 -10.4589 -10.4577 -10.4577 -10.2807 -10.2807 -10.2787 -10.2787 -7.6398 -7.6398 2.0320 2.0320 2.3175 2.3175 2.3310 2.3310 4.5656 4.5656 7.6836 7.6836 7.6928 7.6928 9.6164 9.6164 k = 0.0170 0.0098 0.0278 ( 3415 PWs) bands (ev): -26.9666 -26.9666 -26.9120 -26.9120 -10.7191 -10.7191 -10.5468 -10.5468 -10.4588 -10.4588 -10.4583 -10.4583 -10.2794 -10.2794 -10.2785 -10.2785 -7.6414 -7.6414 2.0344 2.0344 2.3239 2.3239 2.3300 2.3300 4.5430 4.5430 7.6860 7.6860 7.6901 7.6901 9.6279 9.6280 k = 0.0085 0.0049 0.0139 ( 3395 PWs) bands (ev): -26.9667 -26.9667 -26.9118 -26.9118 -10.7192 -10.7192 -10.5464 -10.5464 -10.4588 -10.4588 -10.4587 -10.4587 -10.2786 -10.2786 -10.2783 -10.2783 -7.6424 -7.6424 2.0358 2.0358 2.3279 2.3279 2.3294 2.3294 4.5292 4.5292 7.6875 7.6875 7.6885 7.6885 9.6327 9.6327 k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -26.9668 -26.9668 -26.9117 -26.9117 -10.7193 -10.7193 -10.5463 -10.5463 -10.4588 -10.4588 -10.4588 -10.4588 -10.2783 -10.2783 -10.2783 -10.2783 -7.6427 -7.6427 2.0362 2.0362 2.3292 2.3292 2.3292 2.3292 4.5246 4.5246 7.6880 7.6880 7.6880 7.6880 9.6339 9.6339 k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -26.9668 -26.9668 -26.9117 -26.9117 -10.7193 -10.7193 -10.5463 -10.5463 -10.4588 -10.4588 -10.4588 -10.4588 -10.2783 -10.2783 -10.2783 -10.2783 -7.6427 -7.6427 2.0362 2.0362 2.3292 2.3292 2.3292 2.3292 4.5246 4.5246 7.6880 7.6880 7.6880 7.6880 9.6339 9.6339 k = 0.0139 0.0080 0.0057 ( 3401 PWs) bands (ev): -26.9667 -26.9667 -26.9118 -26.9118 -10.7192 -10.7192 -10.5464 -10.5464 -10.4588 -10.4588 -10.4587 -10.4587 -10.2785 -10.2785 -10.2784 -10.2784 -7.6424 -7.6424 2.0358 2.0358 2.3279 2.3279 2.3294 2.3294 4.5292 4.5292 7.6880 7.6880 7.6880 7.6880 9.6327 9.6327 k = 0.0278 0.0160 0.0113 ( 3413 PWs) bands (ev): -26.9666 -26.9666 -26.9120 -26.9120 -10.7191 -10.7191 -10.5468 -10.5468 -10.4586 -10.4586 -10.4585 -10.4585 -10.2791 -10.2791 -10.2787 -10.2787 -7.6414 -7.6414 2.0344 2.0344 2.3239 2.3239 2.3300 2.3300 4.5429 4.5429 7.6880 7.6880 7.6881 7.6881 9.6273 9.6273 k = 0.0417 0.0241 0.0170 ( 3419 PWs) bands (ev): -26.9665 -26.9665 -26.9121 -26.9121 -10.7188 -10.7188 -10.5475 -10.5475 -10.4584 -10.4584 -10.4581 -10.4581 -10.2802 -10.2802 -10.2792 -10.2792 -7.6398 -7.6398 2.0320 2.0320 2.3175 2.3175 2.3310 2.3310 4.5654 4.5654 7.6882 7.6882 7.6884 7.6884 9.6130 9.6130 k = 0.0556 0.0321 0.0227 ( 3419 PWs) bands (ev): -26.9663 -26.9663 -26.9123 -26.9123 -10.7184 -10.7184 -10.5485 -10.5485 -10.4580 -10.4580 -10.4576 -10.4576 -10.2816 -10.2816 -10.2798 -10.2798 -7.6375 -7.6375 2.0285 2.0285 2.3092 2.3092 2.3324 2.3324 4.5964 4.5964 7.6884 7.6884 7.6888 7.6888 9.5848 9.5848 k = 0.0694 0.0401 0.0284 ( 3413 PWs) bands (ev): -26.9660 -26.9660 -26.9125 -26.9125 -10.7178 -10.7178 -10.5498 -10.5498 -10.4576 -10.4576 -10.4570 -10.4570 -10.2834 -10.2834 -10.2807 -10.2807 -7.6346 -7.6346 2.0237 2.0237 2.2994 2.2994 2.3342 2.3342 4.6354 4.6354 7.6888 7.6888 7.6893 7.6893 9.5436 9.5436 k = 0.0833 0.0481 0.0340 ( 3404 PWs) bands (ev): -26.9657 -26.9657 -26.9128 -26.9128 -10.7172 -10.7172 -10.5513 -10.5513 -10.4570 -10.4570 -10.4561 -10.4561 -10.2856 -10.2856 -10.2817 -10.2817 -7.6311 -7.6311 2.0175 2.0175 2.2888 2.2888 2.3364 2.3364 4.6820 4.6820 7.6895 7.6895 7.6902 7.6902 9.4930 9.4930 k = 0.0972 0.0561 0.0397 ( 3410 PWs) bands (ev): -26.9653 -26.9653 -26.9132 -26.9132 -10.7164 -10.7164 -10.5530 -10.5530 -10.4564 -10.4564 -10.4552 -10.4552 -10.2882 -10.2882 -10.2830 -10.2830 -7.6271 -7.6271 2.0097 2.0097 2.2779 2.2779 2.3389 2.3389 4.7353 4.7353 7.6904 7.6904 7.6913 7.6913 9.4358 9.4358 k = 0.1111 0.0642 0.0454 ( 3398 PWs) bands (ev): -26.9649 -26.9649 -26.9135 -26.9135 -10.7155 -10.7155 -10.5550 -10.5550 -10.4557 -10.4557 -10.4541 -10.4541 -10.2910 -10.2910 -10.2843 -10.2843 -7.6226 -7.6226 2.0002 2.0002 2.2673 2.2673 2.3417 2.3417 4.7950 4.7950 7.6917 7.6917 7.6929 7.6929 9.3736 9.3736 k = 0.1250 0.0722 0.0510 ( 3404 PWs) bands (ev): -26.9644 -26.9644 -26.9139 -26.9139 -10.7145 -10.7145 -10.5573 -10.5573 -10.4549 -10.4549 -10.4528 -10.4528 -10.2942 -10.2942 -10.2859 -10.2859 -7.6175 -7.6175 1.9889 1.9889 2.2575 2.2575 2.3448 2.3448 4.8601 4.8601 7.6935 7.6935 7.6949 7.6949 9.3075 9.3075 k = 0.1389 0.0802 0.0567 ( 3404 PWs) bands (ev): -26.9639 -26.9639 -26.9144 -26.9144 -10.7134 -10.7134 -10.5598 -10.5598 -10.4540 -10.4540 -10.4514 -10.4514 -10.2976 -10.2976 -10.2877 -10.2877 -7.6121 -7.6121 1.9758 1.9758 2.2489 2.2489 2.3483 2.3483 4.9303 4.9303 7.6958 7.6958 7.6975 7.6975 9.2383 9.2383 k = 0.1528 0.0882 0.0624 ( 3395 PWs) bands (ev): -26.9634 -26.9634 -26.9149 -26.9149 -10.7122 -10.7122 -10.5626 -10.5626 -10.4530 -10.4530 -10.4499 -10.4499 -10.3013 -10.3013 -10.2896 -10.2896 -7.6062 -7.6062 1.9612 1.9612 2.2416 2.2416 2.3519 2.3519 5.0046 5.0046 7.6987 7.6987 7.7007 7.7007 9.1660 9.1660 k = 0.1667 0.0962 0.0680 ( 3383 PWs) bands (ev): -26.9627 -26.9627 -26.9154 -26.9154 -10.7108 -10.7108 -10.5655 -10.5655 -10.4519 -10.4519 -10.4482 -10.4482 -10.3052 -10.3052 -10.2917 -10.2917 -7.6000 -7.6000 1.9451 1.9451 2.2359 2.2359 2.3559 2.3559 5.0827 5.0827 7.7022 7.7022 7.7046 7.7046 9.0909 9.0909 k = 0.1806 0.1042 0.0737 ( 3383 PWs) bands (ev): -26.9621 -26.9621 -26.9160 -26.9160 -10.7095 -10.7095 -10.5686 -10.5686 -10.4508 -10.4508 -10.4464 -10.4464 -10.3092 -10.3092 -10.2939 -10.2939 -7.5935 -7.5935 1.9280 1.9280 2.2316 2.2316 2.3600 2.3600 5.1637 5.1637 7.7065 7.7065 7.7092 7.7092 9.0127 9.0127 k = 0.1944 0.1123 0.0794 ( 3392 PWs) bands (ev): -26.9614 -26.9614 -26.9167 -26.9167 -10.7080 -10.7080 -10.5719 -10.5719 -10.4497 -10.4497 -10.4444 -10.4444 -10.3134 -10.3134 -10.2964 -10.2964 -7.5868 -7.5868 1.9102 1.9102 2.2285 2.2285 2.3643 2.3643 5.2472 5.2472 7.7115 7.7115 7.7146 7.7146 8.9313 8.9313 k = 0.2083 0.1203 0.0851 ( 3392 PWs) bands (ev): -26.9607 -26.9607 -26.9174 -26.9174 -10.7064 -10.7064 -10.5754 -10.5754 -10.4485 -10.4485 -10.4423 -10.4423 -10.3177 -10.3177 -10.2989 -10.2989 -7.5799 -7.5799 1.8920 1.8920 2.2267 2.2267 2.3687 2.3687 5.3324 5.3324 7.7174 7.7174 7.7208 7.7208 8.8466 8.8466 k = 0.2222 0.1283 0.0907 ( 3389 PWs) bands (ev): -26.9599 -26.9599 -26.9181 -26.9181 -10.7047 -10.7047 -10.5790 -10.5790 -10.4472 -10.4472 -10.4401 -10.4401 -10.3221 -10.3221 -10.3016 -10.3016 -7.5729 -7.5729 1.8737 1.8737 2.2258 2.2258 2.3733 2.3733 5.4190 5.4190 7.7240 7.7240 7.7278 7.7278 8.7588 8.7588 k = 0.2361 0.1363 0.0964 ( 3389 PWs) bands (ev): -26.9591 -26.9591 -26.9188 -26.9188 -10.7030 -10.7030 -10.5827 -10.5827 -10.4459 -10.4459 -10.4377 -10.4377 -10.3265 -10.3265 -10.3044 -10.3044 -7.5658 -7.5658 1.8556 1.8556 2.2258 2.2258 2.3779 2.3779 5.5062 5.5062 7.7315 7.7315 7.7356 7.7356 8.6681 8.6681 k = 0.2500 0.1443 0.1021 ( 3389 PWs) bands (ev): -26.9582 -26.9582 -26.9196 -26.9196 -10.7012 -10.7012 -10.5865 -10.5865 -10.4445 -10.4445 -10.4353 -10.4353 -10.3309 -10.3309 -10.3074 -10.3074 -7.5587 -7.5587 1.8380 1.8380 2.2264 2.2264 2.3825 2.3825 5.5937 5.5937 7.7397 7.7397 7.7442 7.7442 8.5749 8.5749 k = 0.2639 0.1524 0.1077 ( 3392 PWs) bands (ev): -26.9573 -26.9573 -26.9205 -26.9205 -10.6993 -10.6993 -10.5904 -10.5904 -10.4432 -10.4432 -10.4327 -10.4327 -10.3354 -10.3354 -10.3105 -10.3105 -7.5517 -7.5517 1.8211 1.8211 2.2276 2.2276 2.3872 2.3872 5.6809 5.6809 7.7487 7.7487 7.7536 7.7536 8.4799 8.4799 k = 0.2778 0.1604 0.1134 ( 3392 PWs) bands (ev): -26.9564 -26.9564 -26.9214 -26.9214 -10.6974 -10.6974 -10.5944 -10.5944 -10.4418 -10.4418 -10.4300 -10.4300 -10.3397 -10.3397 -10.3137 -10.3137 -7.5447 -7.5447 1.8049 1.8049 2.2292 2.2292 2.3918 2.3918 5.7674 5.7674 7.7584 7.7584 7.7637 7.7637 8.3836 8.3836 k = 0.2917 0.1684 0.1191 ( 3398 PWs) bands (ev): -26.9554 -26.9554 -26.9223 -26.9223 -10.6954 -10.6954 -10.5983 -10.5983 -10.4404 -10.4404 -10.4272 -10.4272 -10.3441 -10.3441 -10.3169 -10.3169 -7.5379 -7.5379 1.7896 1.7896 2.2311 2.2311 2.3963 2.3963 5.8528 5.8528 7.7688 7.7688 7.7744 7.7744 8.2867 8.2867 k = 0.3056 0.1764 0.1247 ( 3398 PWs) bands (ev): -26.9544 -26.9544 -26.9233 -26.9233 -10.6933 -10.6933 -10.6024 -10.6024 -10.4389 -10.4389 -10.4242 -10.4242 -10.3483 -10.3483 -10.3203 -10.3203 -7.5313 -7.5313 1.7752 1.7752 2.2332 2.2332 2.4008 2.4008 5.9367 5.9367 7.7796 7.7796 7.7857 7.7857 8.1897 8.1897 k = 0.3194 0.1844 0.1304 ( 3392 PWs) bands (ev): -26.9534 -26.9534 -26.9242 -26.9242 -10.6913 -10.6913 -10.6063 -10.6063 -10.4375 -10.4375 -10.4212 -10.4212 -10.3524 -10.3524 -10.3238 -10.3238 -7.5249 -7.5249 1.7620 1.7620 2.2355 2.2355 2.4051 2.4051 6.0190 6.0190 7.7909 7.7909 7.7973 7.7973 8.0931 8.0931 k = 0.3333 0.1925 0.1361 ( 3386 PWs) bands (ev): -26.9523 -26.9523 -26.9252 -26.9252 -10.6891 -10.6891 -10.6103 -10.6103 -10.4360 -10.4360 -10.4181 -10.4181 -10.3564 -10.3564 -10.3274 -10.3274 -7.5189 -7.5189 1.7497 1.7497 2.2379 2.2379 2.4092 2.4092 6.0994 6.0994 7.8024 7.8024 7.8092 7.8093 7.9974 7.9974 k = 0.3472 0.2005 0.1418 ( 3398 PWs) bands (ev): -26.9513 -26.9513 -26.9263 -26.9263 -10.6869 -10.6869 -10.6143 -10.6143 -10.4346 -10.4346 -10.4148 -10.4148 -10.3602 -10.3602 -10.3310 -10.3310 -7.5131 -7.5131 1.7386 1.7386 2.2402 2.2402 2.4131 2.4131 6.1778 6.1778 7.8140 7.8140 7.8213 7.8213 7.9030 7.9030 k = 0.3611 0.2085 0.1474 ( 3392 PWs) bands (ev): -26.9503 -26.9503 -26.9272 -26.9272 -10.6847 -10.6847 -10.6181 -10.6181 -10.4331 -10.4331 -10.4115 -10.4115 -10.3639 -10.3639 -10.3348 -10.3348 -7.5077 -7.5077 1.7285 1.7285 2.2426 2.2426 2.4168 2.4168 6.2542 6.2542 7.8101 7.8101 7.8257 7.8257 7.8332 7.8332 k = 0.3750 0.2165 0.1531 ( 3398 PWs) bands (ev): -26.9492 -26.9492 -26.9283 -26.9283 -10.6825 -10.6825 -10.6219 -10.6219 -10.4317 -10.4317 -10.4081 -10.4081 -10.3673 -10.3673 -10.3385 -10.3385 -7.5027 -7.5027 1.7195 1.7195 2.2448 2.2448 2.4202 2.4202 6.3288 6.3288 7.7191 7.7191 7.8369 7.8369 7.8449 7.8449 k = 0.3889 0.2245 0.1588 ( 3392 PWs) bands (ev): -26.9480 -26.9480 -26.9294 -26.9294 -10.6803 -10.6803 -10.6255 -10.6255 -10.4303 -10.4303 -10.4046 -10.4046 -10.3705 -10.3705 -10.3423 -10.3423 -7.4982 -7.4982 1.7115 1.7115 2.2470 2.2470 2.4233 2.4233 6.4016 6.4016 7.6302 7.6302 7.8478 7.8478 7.8562 7.8562 k = 0.4028 0.2325 0.1644 ( 3380 PWs) bands (ev): -26.9469 -26.9469 -26.9305 -26.9305 -10.6780 -10.6780 -10.6290 -10.6290 -10.4290 -10.4290 -10.4011 -10.4011 -10.3735 -10.3735 -10.3462 -10.3462 -7.4941 -7.4941 1.7046 1.7046 2.2489 2.2489 2.4262 2.4262 6.4729 6.4729 7.5436 7.5436 7.8580 7.8580 7.8667 7.8667 k = 0.4167 0.2406 0.1701 ( 3386 PWs) bands (ev): -26.9457 -26.9457 -26.9316 -26.9316 -10.6758 -10.6758 -10.6323 -10.6323 -10.4278 -10.4278 -10.3975 -10.3975 -10.3762 -10.3762 -10.3500 -10.3500 -7.4905 -7.4905 1.6986 1.6986 2.2507 2.2507 2.4287 2.4287 6.5427 6.5427 7.4594 7.4594 7.8674 7.8674 7.8764 7.8764 k = 0.4306 0.2486 0.1758 ( 3386 PWs) bands (ev): -26.9446 -26.9446 -26.9327 -26.9327 -10.6737 -10.6737 -10.6354 -10.6354 -10.4267 -10.4267 -10.3938 -10.3938 -10.3786 -10.3786 -10.3539 -10.3539 -7.4874 -7.4874 1.6936 1.6936 2.2522 2.2522 2.4308 2.4308 6.6113 6.6113 7.3780 7.3780 7.8757 7.8757 7.8850 7.8850 k = 0.4444 0.2566 0.1814 ( 3386 PWs) bands (ev): -26.9434 -26.9434 -26.9339 -26.9339 -10.6717 -10.6717 -10.6383 -10.6383 -10.4257 -10.4257 -10.3902 -10.3902 -10.3806 -10.3806 -10.3578 -10.3578 -7.4849 -7.4849 1.6896 1.6896 2.2535 2.2535 2.4326 2.4326 6.6786 6.6786 7.2997 7.2997 7.8828 7.8828 7.8924 7.8924 k = 0.4583 0.2646 0.1871 ( 3389 PWs) bands (ev): -26.9422 -26.9422 -26.9351 -26.9351 -10.6698 -10.6698 -10.6407 -10.6407 -10.4248 -10.4248 -10.3865 -10.3865 -10.3822 -10.3822 -10.3616 -10.3616 -7.4829 -7.4829 1.6865 1.6865 2.2545 2.2545 2.4340 2.4340 6.7442 6.7442 7.2251 7.2251 7.8885 7.8885 7.8983 7.8983 k = 0.4722 0.2726 0.1928 ( 3390 PWs) bands (ev): -26.9410 -26.9410 -26.9363 -26.9363 -10.6683 -10.6683 -10.6427 -10.6427 -10.4242 -10.4242 -10.3834 -10.3834 -10.3830 -10.3830 -10.3652 -10.3652 -7.4814 -7.4814 1.6843 1.6843 2.2552 2.2552 2.4350 2.4350 6.8063 6.8063 7.1564 7.1564 7.8926 7.8926 7.9026 7.9026 k = 0.4861 0.2807 0.1985 ( 3384 PWs) bands (ev): -26.9398 -26.9398 -26.9375 -26.9375 -10.6673 -10.6673 -10.6440 -10.6440 -10.4238 -10.4238 -10.3842 -10.3842 -10.3798 -10.3798 -10.3684 -10.3684 -7.4806 -7.4806 1.6830 1.6830 2.2557 2.2557 2.4356 2.4356 6.8590 6.8590 7.0997 7.0997 7.8952 7.8952 7.9052 7.9052 k = 0.5000 0.2887 0.2041 ( 3354 PWs) bands (ev): -26.9386 -26.9386 -26.9385 -26.9385 -10.6668 -10.6668 -10.6445 -10.6445 -10.4236 -10.4236 -10.3844 -10.3844 -10.3782 -10.3782 -10.3700 -10.3700 -7.4803 -7.4803 1.6825 1.6825 2.2558 2.2558 2.4358 2.4358 6.8832 6.8832 7.0742 7.0742 7.8960 7.8960 7.9061 7.9061 k = 0.5000 0.2887 0.2041 ( 3354 PWs) bands (ev): -26.9386 -26.9386 -26.9385 -26.9385 -10.6668 -10.6668 -10.6445 -10.6445 -10.4236 -10.4236 -10.3844 -10.3844 -10.3782 -10.3782 -10.3700 -10.3700 -7.4803 -7.4803 1.6825 1.6825 2.2558 2.2558 2.4358 2.4358 6.8832 6.8832 7.0742 7.0742 7.8960 7.8960 7.9061 7.9061 k = 0.5048 0.2748 0.2120 ( 3374 PWs) bands (ev): -26.9386 -26.9386 -26.9386 -26.9386 -10.6671 -10.6671 -10.6446 -10.6446 -10.4241 -10.4241 -10.3855 -10.3855 -10.3776 -10.3776 -10.3688 -10.3688 -7.4802 -7.4802 1.6831 1.6831 2.2554 2.2554 2.4352 2.4352 6.8862 6.8862 7.0675 7.0675 7.8990 7.8990 7.9097 7.9097 k = 0.5096 0.2609 0.2198 ( 3382 PWs) bands (ev): -26.9386 -26.9386 -26.9386 -26.9386 -10.6679 -10.6679 -10.6449 -10.6449 -10.4255 -10.4255 -10.3882 -10.3882 -10.3757 -10.3757 -10.3658 -10.3658 -7.4798 -7.4798 1.6848 1.6848 2.2540 2.2540 2.4336 2.4336 6.8952 6.8952 7.0479 7.0479 7.9052 7.9052 7.9224 7.9224 k = 0.5144 0.2470 0.2277 ( 3378 PWs) bands (ev): -26.9386 -26.9386 -26.9386 -26.9386 -10.6692 -10.6692 -10.6455 -10.6455 -10.4275 -10.4275 -10.3914 -10.3914 -10.3728 -10.3728 -10.3619 -10.3619 -7.4793 -7.4793 1.6876 1.6876 2.2518 2.2518 2.4309 2.4309 6.9100 6.9100 7.0172 7.0172 7.9132 7.9132 7.9439 7.9439 k = 0.5192 0.2332 0.2355 ( 3378 PWs) bands (ev): -26.9386 -26.9386 -26.9386 -26.9386 -10.6709 -10.6709 -10.6462 -10.6462 -10.4299 -10.4299 -10.3948 -10.3948 -10.3691 -10.3691 -10.3577 -10.3577 -7.4785 -7.4785 1.6916 1.6916 2.2484 2.2484 2.4275 2.4275 6.9303 6.9303 6.9779 6.9779 7.9235 7.9235 7.9709 7.9709 k = 0.5240 0.2193 0.2434 ( 3380 PWs) bands (ev): -26.9386 -26.9386 -26.9385 -26.9385 -10.6730 -10.6730 -10.6472 -10.6472 -10.4325 -10.4325 -10.3981 -10.3981 -10.3650 -10.3650 -10.3533 -10.3533 -7.4775 -7.4775 1.6965 1.6965 2.2440 2.2440 2.4233 2.4233 6.9297 6.9297 6.9584 6.9584 7.9365 7.9365 8.0005 8.0005 k = 0.5288 0.2054 0.2512 ( 3373 PWs) bands (ev): -26.9386 -26.9386 -26.9385 -26.9385 -10.6756 -10.6756 -10.6484 -10.6484 -10.4353 -10.4353 -10.4013 -10.4013 -10.3605 -10.3605 -10.3487 -10.3487 -7.4763 -7.4763 1.7025 1.7025 2.2384 2.2384 2.4188 2.4188 6.8794 6.8794 6.9888 6.9888 7.9522 7.9522 8.0304 8.0304 k = 0.5337 0.1915 0.2591 ( 3377 PWs) bands (ev): -26.9387 -26.9387 -26.9385 -26.9385 -10.6785 -10.6785 -10.6498 -10.6498 -10.4380 -10.4380 -10.4042 -10.4042 -10.3558 -10.3558 -10.3440 -10.3440 -7.4750 -7.4750 1.7094 1.7094 2.2315 2.2315 2.4142 2.4142 6.8253 6.8253 7.0248 7.0248 7.9707 7.9707 8.0586 8.0586 k = 0.5385 0.1776 0.2669 ( 3373 PWs) bands (ev): -26.9387 -26.9387 -26.9384 -26.9384 -10.6817 -10.6817 -10.6514 -10.6514 -10.4408 -10.4408 -10.4069 -10.4069 -10.3511 -10.3511 -10.3393 -10.3393 -7.4734 -7.4734 1.7171 1.7171 2.2234 2.2234 2.4097 2.4097 6.7692 6.7692 7.0652 7.0652 7.9919 7.9919 8.0838 8.0838 k = 0.5433 0.1638 0.2748 ( 3369 PWs) bands (ev): -26.9387 -26.9387 -26.9383 -26.9383 -10.6852 -10.6852 -10.6532 -10.6532 -10.4435 -10.4435 -10.4093 -10.4093 -10.3464 -10.3464 -10.3345 -10.3345 -7.4718 -7.4718 1.7256 1.7256 2.2139 2.2139 2.4054 2.4054 6.7121 6.7121 7.1093 7.1093 8.0159 8.0159 8.1050 8.1050 k = 0.5481 0.1499 0.2826 ( 3371 PWs) bands (ev): -26.9388 -26.9388 -26.9383 -26.9383 -10.6890 -10.6890 -10.6551 -10.6551 -10.4462 -10.4462 -10.4113 -10.4113 -10.3418 -10.3418 -10.3298 -10.3298 -7.4700 -7.4700 1.7346 1.7346 2.2033 2.2033 2.4016 2.4016 6.6548 6.6548 7.1564 7.1564 8.0425 8.0425 8.1219 8.1219 k = 0.5529 0.1360 0.2905 ( 3373 PWs) bands (ev): -26.9388 -26.9388 -26.9382 -26.9382 -10.6929 -10.6929 -10.6571 -10.6571 -10.4489 -10.4489 -10.4129 -10.4129 -10.3372 -10.3372 -10.3251 -10.3251 -7.4680 -7.4680 1.7441 1.7441 2.1917 2.1917 2.3984 2.3984 6.5980 6.5980 7.2057 7.2057 8.0716 8.0716 8.1348 8.1348 k = 0.5577 0.1221 0.2983 ( 3365 PWs) bands (ev): -26.9389 -26.9389 -26.9380 -26.9380 -10.6969 -10.6969 -10.6593 -10.6593 -10.4516 -10.4516 -10.4142 -10.4142 -10.3328 -10.3328 -10.3204 -10.3204 -7.4660 -7.4660 1.7538 1.7538 2.1793 2.1793 2.3958 2.3958 6.5421 6.5421 7.2561 7.2561 8.1033 8.1033 8.1447 8.1447 k = 0.5625 0.1083 0.3062 ( 3373 PWs) bands (ev): -26.9390 -26.9390 -26.9380 -26.9380 -10.7010 -10.7010 -10.6615 -10.6615 -10.4543 -10.4543 -10.4152 -10.4152 -10.3285 -10.3285 -10.3159 -10.3159 -7.4639 -7.4639 1.7635 1.7635 2.1666 2.1666 2.3938 2.3938 6.4876 6.4876 7.3065 7.3065 8.1366 8.1366 8.1533 8.1533 k = 0.5673 0.0944 0.3140 ( 3377 PWs) bands (ev): -26.9392 -26.9392 -26.9378 -26.9378 -10.7052 -10.7052 -10.6637 -10.6637 -10.4569 -10.4569 -10.4157 -10.4157 -10.3243 -10.3243 -10.3115 -10.3115 -7.4618 -7.4618 1.7729 1.7729 2.1538 2.1538 2.3923 2.3923 6.4347 6.4347 7.3554 7.3554 8.1576 8.1576 8.1764 8.1764 k = 0.5721 0.0805 0.3219 ( 3374 PWs) bands (ev): -26.9393 -26.9393 -26.9377 -26.9377 -10.7093 -10.7093 -10.6660 -10.6660 -10.4596 -10.4596 -10.4160 -10.4160 -10.3203 -10.3203 -10.3074 -10.3074 -7.4597 -7.4597 1.7817 1.7817 2.1416 2.1416 2.3914 2.3914 6.3837 6.3837 7.4012 7.4012 8.1672 8.1672 8.2147 8.2147 k = 0.5769 0.0666 0.3297 ( 3372 PWs) bands (ev): -26.9394 -26.9394 -26.9375 -26.9375 -10.7134 -10.7134 -10.6683 -10.6683 -10.4622 -10.4622 -10.4160 -10.4160 -10.3163 -10.3163 -10.3035 -10.3035 -7.4575 -7.4575 1.7896 1.7896 2.1303 2.1303 2.3910 2.3910 6.3350 6.3350 7.4422 7.4422 8.1797 8.1797 8.2560 8.2560 k = 0.5817 0.0527 0.3376 ( 3372 PWs) bands (ev): -26.9396 -26.9396 -26.9373 -26.9373 -10.7173 -10.7173 -10.6705 -10.6705 -10.4648 -10.4648 -10.4157 -10.4157 -10.3126 -10.3126 -10.2998 -10.2998 -7.4554 -7.4554 1.7960 1.7960 2.1205 2.1205 2.3909 2.3909 6.2885 6.2885 7.4768 7.4768 8.1972 8.1972 8.2996 8.2996 k = 0.5865 0.0389 0.3454 ( 3372 PWs) bands (ev): -26.9398 -26.9398 -26.9371 -26.9371 -10.7211 -10.7211 -10.6728 -10.6728 -10.4673 -10.4673 -10.4152 -10.4152 -10.3089 -10.3089 -10.2965 -10.2965 -7.4534 -7.4534 1.8006 1.8006 2.1127 2.1127 2.3912 2.3912 6.2446 6.2446 7.5039 7.5039 8.2211 8.2211 8.3453 8.3453 k = 0.5913 0.0250 0.3533 ( 3378 PWs) bands (ev): -26.9400 -26.9400 -26.9368 -26.9368 -10.7247 -10.7247 -10.6750 -10.6750 -10.4698 -10.4698 -10.4145 -10.4145 -10.3054 -10.3054 -10.2934 -10.2934 -7.4515 -7.4515 1.8031 1.8031 2.1073 2.1073 2.3917 2.3917 6.2034 6.2034 7.5231 7.5231 8.2514 8.2514 8.3929 8.3929 k = 0.5962 0.0111 0.3611 ( 3382 PWs) bands (ev): -26.9403 -26.9403 -26.9366 -26.9366 -10.7280 -10.7280 -10.6771 -10.6771 -10.4721 -10.4721 -10.4136 -10.4136 -10.3021 -10.3021 -10.2907 -10.2907 -7.4496 -7.4496 1.8031 1.8031 2.1047 2.1047 2.3925 2.3925 6.1649 6.1649 7.5347 7.5347 8.2875 8.2875 8.4423 8.4423 k = 0.6010-0.0028 0.3690 ( 3378 PWs) bands (ev): -26.9405 -26.9405 -26.9363 -26.9363 -10.7311 -10.7311 -10.6792 -10.6792 -10.4744 -10.4744 -10.4126 -10.4126 -10.2989 -10.2989 -10.2883 -10.2883 -7.4480 -7.4480 1.8006 1.8006 2.1049 2.1049 2.3935 2.3935 6.1294 6.1294 7.5399 7.5399 8.3275 8.3275 8.4932 8.4932 k = 0.6058-0.0167 0.3768 ( 3372 PWs) bands (ev): -26.9408 -26.9408 -26.9360 -26.9360 -10.7338 -10.7338 -10.6812 -10.6812 -10.4765 -10.4765 -10.4115 -10.4115 -10.2958 -10.2958 -10.2863 -10.2863 -7.4464 -7.4464 1.7958 1.7958 2.1079 2.1079 2.3947 2.3947 6.0968 6.0968 7.5400 7.5400 8.3691 8.3691 8.5455 8.5455 k = 0.6106-0.0305 0.3847 ( 3370 PWs) bands (ev): -26.9411 -26.9411 -26.9357 -26.9357 -10.7362 -10.7362 -10.6831 -10.6831 -10.4786 -10.4786 -10.4103 -10.4103 -10.2929 -10.2929 -10.2847 -10.2847 -7.4451 -7.4451 1.7889 1.7889 2.1133 2.1133 2.3960 2.3960 6.0674 6.0674 7.5365 7.5365 8.4094 8.4094 8.5988 8.5988 k = 0.6154-0.0444 0.3925 ( 3368 PWs) bands (ev): -26.9414 -26.9414 -26.9353 -26.9353 -10.7383 -10.7383 -10.6850 -10.6850 -10.4805 -10.4805 -10.4090 -10.4090 -10.2901 -10.2901 -10.2834 -10.2834 -7.4440 -7.4440 1.7804 1.7804 2.1207 2.1207 2.3975 2.3975 6.0410 6.0410 7.5309 7.5309 8.4458 8.4458 8.6524 8.6524 k = 0.6202-0.0583 0.4004 ( 3364 PWs) bands (ev): -26.9417 -26.9417 -26.9349 -26.9349 -10.7399 -10.7399 -10.6868 -10.6868 -10.4823 -10.4823 -10.4077 -10.4077 -10.2875 -10.2875 -10.2825 -10.2825 -7.4431 -7.4431 1.7706 1.7706 2.1297 2.1297 2.3990 2.3990 6.0178 6.0178 7.5242 7.5242 8.4754 8.4754 8.7050 8.7050 k = 0.6250-0.0722 0.4082 ( 3362 PWs) bands (ev): -26.9421 -26.9421 -26.9346 -26.9346 -10.7411 -10.7411 -10.6884 -10.6884 -10.4839 -10.4839 -10.4063 -10.4063 -10.2851 -10.2851 -10.2819 -10.2819 -7.4425 -7.4425 1.7600 1.7600 2.1398 2.1398 2.4006 2.4006 5.9978 5.9978 7.5174 7.5174 8.4959 8.4959 8.7527 8.7527 k = 0.6250-0.0722 0.4082 ( 3362 PWs) bands (ev): -26.9421 -26.9421 -26.9346 -26.9346 -10.7411 -10.7411 -10.6884 -10.6884 -10.4839 -10.4839 -10.4063 -10.4063 -10.2851 -10.2851 -10.2819 -10.2819 -7.4425 -7.4425 1.7600 1.7600 2.1398 2.1398 2.4006 2.4006 5.9978 5.9978 7.5174 7.5174 8.4959 8.4959 8.7527 8.7527 k = 0.6167-0.0674 0.4219 ( 3365 PWs) bands (ev): -26.9421 -26.9421 -26.9346 -26.9346 -10.7412 -10.7412 -10.6885 -10.6885 -10.4837 -10.4837 -10.4065 -10.4065 -10.2850 -10.2850 -10.2818 -10.2818 -7.4425 -7.4425 1.7607 1.7607 2.1392 2.1392 2.4003 2.4003 5.9977 5.9977 7.5197 7.5197 8.4871 8.4871 8.7519 8.7519 k = 0.6083-0.0625 0.4355 ( 3374 PWs) bands (ev): -26.9421 -26.9421 -26.9347 -26.9347 -10.7413 -10.7413 -10.6885 -10.6885 -10.4832 -10.4832 -10.4072 -10.4072 -10.2848 -10.2848 -10.2818 -10.2818 -7.4424 -7.4424 1.7628 1.7628 2.1375 2.1375 2.3994 2.3994 5.9975 5.9975 7.5263 7.5263 8.4630 8.4630 8.7497 8.7497 k = 0.6000-0.0577 0.4491 ( 3376 PWs) bands (ev): -26.9420 -26.9420 -26.9348 -26.9348 -10.7415 -10.7415 -10.6886 -10.6886 -10.4822 -10.4822 -10.4084 -10.4084 -10.2845 -10.2845 -10.2818 -10.2818 -7.4422 -7.4422 1.7663 1.7663 2.1346 2.1346 2.3981 2.3981 5.9971 5.9971 7.5373 7.5373 8.4281 8.4281 8.7461 8.7461 k = 0.5917-0.0529 0.4627 ( 3369 PWs) bands (ev): -26.9418 -26.9418 -26.9349 -26.9349 -10.7418 -10.7418 -10.6887 -10.6887 -10.4809 -10.4809 -10.4100 -10.4100 -10.2841 -10.2841 -10.2816 -10.2816 -7.4420 -7.4420 1.7710 1.7710 2.1306 2.1306 2.3963 2.3963 5.9966 5.9966 7.5525 7.5525 8.3865 8.3865 8.7414 8.7414 k = 0.5833-0.0481 0.4763 ( 3375 PWs) bands (ev): -26.9417 -26.9417 -26.9350 -26.9350 -10.7421 -10.7421 -10.6889 -10.6889 -10.4793 -10.4793 -10.4120 -10.4120 -10.2836 -10.2836 -10.2815 -10.2815 -7.4417 -7.4417 1.7770 1.7770 2.1255 2.1255 2.3942 2.3942 5.9960 5.9960 7.5717 7.5717 8.3412 8.3412 8.7358 8.7358 k = 0.5750-0.0433 0.4899 ( 3370 PWs) bands (ev): -26.9415 -26.9415 -26.9352 -26.9352 -10.7425 -10.7425 -10.6890 -10.6890 -10.4773 -10.4773 -10.4144 -10.4144 -10.2831 -10.2831 -10.2813 -10.2813 -7.4414 -7.4414 1.7840 1.7840 2.1193 2.1193 2.3919 2.3919 5.9952 5.9952 7.5947 7.5947 8.2940 8.2940 8.7295 8.7295 k = 0.5667-0.0385 0.5035 ( 3368 PWs) bands (ev): -26.9413 -26.9413 -26.9354 -26.9354 -10.7429 -10.7429 -10.6891 -10.6891 -10.4751 -10.4751 -10.4170 -10.4170 -10.2826 -10.2826 -10.2811 -10.2811 -7.4410 -7.4410 1.7920 1.7920 2.1121 2.1121 2.3895 2.3895 5.9944 5.9944 7.6210 7.6210 8.2460 8.2460 8.7227 8.7227 k = 0.5583-0.0337 0.5171 ( 3364 PWs) bands (ev): -26.9410 -26.9410 -26.9357 -26.9357 -10.7434 -10.7434 -10.6892 -10.6892 -10.4727 -10.4727 -10.4199 -10.4199 -10.2822 -10.2822 -10.2807 -10.2807 -7.4407 -7.4407 1.8008 1.8008 2.1040 2.1040 2.3872 2.3872 5.9935 5.9935 7.6504 7.6504 8.1982 8.1982 8.7158 8.7158 k = 0.5500-0.0289 0.5307 ( 3370 PWs) bands (ev): -26.9407 -26.9407 -26.9360 -26.9360 -10.7439 -10.7439 -10.6893 -10.6893 -10.4701 -10.4701 -10.4229 -10.4229 -10.2819 -10.2819 -10.2804 -10.2804 -7.4403 -7.4403 1.8101 1.8101 2.0953 2.0953 2.3850 2.3850 5.9926 5.9926 7.6825 7.6825 8.1511 8.1511 8.7091 8.7091 k = 0.5417-0.0241 0.5443 ( 3376 PWs) bands (ev): -26.9404 -26.9404 -26.9363 -26.9363 -10.7443 -10.7443 -10.6894 -10.6894 -10.4673 -10.4673 -10.4261 -10.4261 -10.2816 -10.2816 -10.2800 -10.2800 -7.4399 -7.4399 1.8195 1.8195 2.0864 2.0864 2.3831 2.3831 5.9916 5.9916 7.7166 7.7166 8.1052 8.1052 8.7027 8.7027 k = 0.5333-0.0192 0.5579 ( 3368 PWs) bands (ev): -26.9400 -26.9400 -26.9367 -26.9367 -10.7448 -10.7448 -10.6895 -10.6895 -10.4645 -10.4645 -10.4292 -10.4292 -10.2813 -10.2813 -10.2797 -10.2797 -7.4396 -7.4396 1.8286 1.8286 2.0775 2.0775 2.3815 2.3815 5.9908 5.9908 7.7523 7.7523 8.0608 8.0608 8.6971 8.6971 k = 0.5250-0.0144 0.5715 ( 3378 PWs) bands (ev): -26.9397 -26.9397 -26.9371 -26.9371 -10.7452 -10.7452 -10.6895 -10.6895 -10.4618 -10.4618 -10.4322 -10.4322 -10.2810 -10.2810 -10.2795 -10.2795 -7.4393 -7.4393 1.8369 1.8369 2.0693 2.0693 2.3802 2.3802 5.9900 5.9900 7.7887 7.7887 8.0184 8.0184 8.6924 8.6924 k = 0.5167-0.0096 0.5852 ( 3388 PWs) bands (ev): -26.9393 -26.9393 -26.9375 -26.9375 -10.7455 -10.7455 -10.6895 -10.6895 -10.4595 -10.4595 -10.4348 -10.4348 -10.2807 -10.2807 -10.2795 -10.2795 -7.4390 -7.4390 1.8438 1.8438 2.0626 2.0626 2.3793 2.3793 5.9894 5.9894 7.8251 7.8251 7.9784 7.9784 8.6888 8.6888 k = 0.5083-0.0048 0.5988 ( 3380 PWs) bands (ev): -26.9388 -26.9388 -26.9379 -26.9379 -10.7457 -10.7457 -10.6895 -10.6895 -10.4577 -10.4577 -10.4367 -10.4367 -10.2803 -10.2803 -10.2796 -10.2796 -7.4389 -7.4389 1.8483 1.8483 2.0580 2.0580 2.3787 2.3787 5.9889 5.9889 7.8595 7.8595 7.9423 7.9423 8.6866 8.6866 k = 0.5000-0.0000 0.6124 ( 3380 PWs) bands (ev): -26.9384 -26.9384 -26.9384 -26.9384 -10.7458 -10.7458 -10.6895 -10.6895 -10.4570 -10.4570 -10.4374 -10.4374 -10.2800 -10.2800 -10.2798 -10.2798 -7.4388 -7.4388 1.8500 1.8500 2.0564 2.0564 2.3786 2.3786 5.9888 5.9888 7.8804 7.8804 7.9210 7.9210 8.6859 8.6859 k = 0.5000-0.0000 0.6124 ( 3380 PWs) bands (ev): -26.9384 -26.9384 -26.9384 -26.9384 -10.7458 -10.7458 -10.6895 -10.6895 -10.4570 -10.4570 -10.4374 -10.4374 -10.2800 -10.2800 -10.2798 -10.2798 -7.4388 -7.4388 1.8500 1.8500 2.0564 2.0564 2.3786 2.3786 5.9888 5.9888 7.8804 7.8804 7.9210 7.9210 8.6859 8.6859 k = 0.5000 0.0100 0.5983 ( 3380 PWs) bands (ev): -26.9384 -26.9384 -26.9384 -26.9384 -10.7456 -10.7456 -10.6894 -10.6894 -10.4570 -10.4570 -10.4373 -10.4373 -10.2803 -10.2803 -10.2799 -10.2799 -7.4389 -7.4389 1.8500 1.8500 2.0564 2.0564 2.3786 2.3786 5.9908 5.9908 7.8799 7.8799 7.9207 7.9207 8.6831 8.6831 k = 0.5000 0.0199 0.5842 ( 3380 PWs) bands (ev): -26.9384 -26.9384 -26.9384 -26.9384 -10.7449 -10.7449 -10.6890 -10.6890 -10.4570 -10.4570 -10.4372 -10.4372 -10.2809 -10.2809 -10.2803 -10.2803 -7.4393 -7.4393 1.8500 1.8500 2.0564 2.0564 2.3788 2.3788 5.9968 5.9968 7.8773 7.8773 7.9206 7.9206 8.6748 8.6748 k = 0.5000 0.0299 0.5701 ( 3368 PWs) bands (ev): -26.9383 -26.9383 -26.9383 -26.9383 -10.7439 -10.7439 -10.6884 -10.6884 -10.4569 -10.4569 -10.4369 -10.4369 -10.2819 -10.2819 -10.2809 -10.2809 -7.4399 -7.4399 1.8500 1.8500 2.0566 2.0566 2.3792 2.3792 6.0068 6.0068 7.8703 7.8703 7.9230 7.9230 8.6609 8.6609 k = 0.5000 0.0398 0.5561 ( 3366 PWs) bands (ev): -26.9383 -26.9383 -26.9383 -26.9383 -10.7425 -10.7425 -10.6875 -10.6875 -10.4569 -10.4569 -10.4365 -10.4365 -10.2832 -10.2832 -10.2819 -10.2819 -7.4407 -7.4407 1.8496 1.8496 2.0572 2.0572 2.3796 2.3796 6.0207 6.0207 7.8574 7.8574 7.9294 7.9294 8.6415 8.6415 k = 0.5000 0.0498 0.5420 ( 3370 PWs) bands (ev): -26.9384 -26.9384 -26.9384 -26.9384 -10.7407 -10.7407 -10.6863 -10.6863 -10.4568 -10.4568 -10.4359 -10.4359 -10.2849 -10.2849 -10.2832 -10.2832 -7.4418 -7.4418 1.8487 1.8487 2.0585 2.0585 2.3801 2.3801 6.0386 6.0386 7.8384 7.8384 7.9394 7.9394 8.6166 8.6166 k = 0.5000 0.0597 0.5279 ( 3364 PWs) bands (ev): -26.9383 -26.9383 -26.9383 -26.9383 -10.7385 -10.7385 -10.6850 -10.6850 -10.4567 -10.4567 -10.4353 -10.4353 -10.2869 -10.2869 -10.2849 -10.2849 -7.4430 -7.4430 1.8470 1.8470 2.0608 2.0608 2.3807 2.3807 6.0603 6.0603 7.8137 7.8137 7.9525 7.9525 8.5865 8.5865 k = 0.5000 0.0697 0.5138 ( 3364 PWs) bands (ev): -26.9384 -26.9384 -26.9383 -26.9383 -10.7360 -10.7360 -10.6834 -10.6834 -10.4565 -10.4565 -10.4345 -10.4345 -10.2892 -10.2892 -10.2868 -10.2868 -7.4445 -7.4445 1.8443 1.8443 2.0644 2.0644 2.3813 2.3813 6.0858 6.0858 7.7838 7.7838 7.9680 7.9680 8.5514 8.5514 k = 0.5000 0.0796 0.4998 ( 3370 PWs) bands (ev): -26.9384 -26.9384 -26.9384 -26.9384 -10.7332 -10.7332 -10.6816 -10.6816 -10.4563 -10.4563 -10.4336 -10.4336 -10.2919 -10.2919 -10.2890 -10.2890 -7.4461 -7.4461 1.8404 1.8404 2.0695 2.0695 2.3819 2.3819 6.1149 6.1149 7.7488 7.7488 7.9854 7.9854 8.5121 8.5121 k = 0.5000 0.0896 0.4857 ( 3370 PWs) bands (ev): -26.9384 -26.9384 -26.9384 -26.9384 -10.7301 -10.7301 -10.6796 -10.6796 -10.4560 -10.4560 -10.4326 -10.4326 -10.2948 -10.2948 -10.2915 -10.2915 -7.4479 -7.4479 1.8351 1.8351 2.0763 2.0763 2.3826 2.3826 6.1476 6.1476 7.7092 7.7092 8.0041 8.0041 8.4694 8.4694 k = 0.5000 0.0995 0.4716 ( 3374 PWs) bands (ev): -26.9384 -26.9384 -26.9384 -26.9384 -10.7267 -10.7267 -10.6775 -10.6775 -10.4556 -10.4556 -10.4315 -10.4315 -10.2981 -10.2981 -10.2943 -10.2943 -7.4499 -7.4499 1.8285 1.8285 2.0847 2.0847 2.3834 2.3834 6.1838 6.1838 7.6652 7.6652 8.0236 8.0236 8.4243 8.4243 k = 0.5000 0.1095 0.4575 ( 3368 PWs) bands (ev): -26.9384 -26.9384 -26.9384 -26.9384 -10.7230 -10.7230 -10.6753 -10.6753 -10.4551 -10.4551 -10.4302 -10.4302 -10.3016 -10.3016 -10.2974 -10.2974 -7.4519 -7.4519 1.8207 1.8207 2.0947 2.0947 2.3842 2.3842 6.2232 6.2232 7.6173 7.6173 8.0434 8.0434 8.3781 8.3781 k = 0.5000 0.1195 0.4434 ( 3374 PWs) bands (ev): -26.9384 -26.9384 -26.9384 -26.9384 -10.7192 -10.7192 -10.6729 -10.6729 -10.4545 -10.4545 -10.4287 -10.4287 -10.3055 -10.3055 -10.3007 -10.3007 -7.4540 -7.4540 1.8118 1.8118 2.1061 2.1061 2.3851 2.3851 6.2659 6.2659 7.5661 7.5661 8.0628 8.0628 8.3316 8.3316 k = 0.5000 0.1294 0.4294 ( 3374 PWs) bands (ev): -26.9385 -26.9385 -26.9384 -26.9384 -10.7152 -10.7152 -10.6705 -10.6705 -10.4537 -10.4537 -10.4272 -10.4272 -10.3096 -10.3096 -10.3042 -10.3042 -7.4562 -7.4562 1.8021 1.8021 2.1186 2.1186 2.3862 2.3862 6.3115 6.3115 7.5122 7.5122 8.0810 8.0810 8.2858 8.2858 k = 0.5000 0.1394 0.4153 ( 3382 PWs) bands (ev): -26.9385 -26.9385 -26.9385 -26.9385 -10.7111 -10.7111 -10.6680 -10.6680 -10.4528 -10.4528 -10.4255 -10.4255 -10.3139 -10.3139 -10.3079 -10.3079 -7.4584 -7.4584 1.7918 1.7918 2.1319 2.1319 2.3875 2.3875 6.3600 6.3600 7.4563 7.4563 8.0971 8.0971 8.2415 8.2415 k = 0.5000 0.1493 0.4012 ( 3382 PWs) bands (ev): -26.9385 -26.9385 -26.9385 -26.9385 -10.7069 -10.7069 -10.6655 -10.6655 -10.4517 -10.4517 -10.4236 -10.4236 -10.3185 -10.3185 -10.3119 -10.3119 -7.4607 -7.4607 1.7810 1.7810 2.1458 2.1458 2.3891 2.3891 6.4110 6.4110 7.3992 7.3992 8.1104 8.1104 8.1991 8.1991 k = 0.5000 0.1593 0.3871 ( 3388 PWs) bands (ev): -26.9385 -26.9385 -26.9385 -26.9385 -10.7026 -10.7026 -10.6631 -10.6631 -10.4505 -10.4505 -10.4215 -10.4215 -10.3232 -10.3232 -10.3160 -10.3160 -7.4629 -7.4629 1.7701 1.7701 2.1597 2.1597 2.3911 2.3911 6.4644 6.4644 7.3419 7.3419 8.1196 8.1196 8.1594 8.1594 k = 0.5000 0.1692 0.3731 ( 3384 PWs) bands (ev): -26.9385 -26.9385 -26.9385 -26.9385 -10.6984 -10.6984 -10.6606 -10.6606 -10.4490 -10.4490 -10.4193 -10.4193 -10.3282 -10.3282 -10.3203 -10.3203 -7.4651 -7.4651 1.7593 1.7593 2.1735 2.1735 2.3935 2.3935 6.5198 6.5198 7.2850 7.2850 8.1175 8.1175 8.1288 8.1288 k = 0.5000 0.1792 0.3590 ( 3386 PWs) bands (ev): -26.9386 -26.9386 -26.9385 -26.9385 -10.6943 -10.6943 -10.6583 -10.6583 -10.4473 -10.4473 -10.4169 -10.4169 -10.3332 -10.3332 -10.3247 -10.3247 -7.4672 -7.4672 1.7486 1.7486 2.1868 2.1868 2.3964 2.3964 6.5768 6.5768 7.2293 7.2293 8.0856 8.0856 8.1256 8.1256 k = 0.5000 0.1891 0.3449 ( 3384 PWs) bands (ev): -26.9386 -26.9386 -26.9385 -26.9385 -10.6902 -10.6902 -10.6560 -10.6560 -10.4454 -10.4454 -10.4143 -10.4143 -10.3384 -10.3384 -10.3292 -10.3292 -7.4693 -7.4693 1.7383 1.7383 2.1993 2.1993 2.3999 2.3999 6.6351 6.6351 7.1758 7.1758 8.0539 8.0539 8.1190 8.1190 k = 0.5000 0.1991 0.3308 ( 3378 PWs) bands (ev): -26.9386 -26.9386 -26.9385 -26.9385 -10.6863 -10.6863 -10.6539 -10.6539 -10.4432 -10.4432 -10.4116 -10.4116 -10.3436 -10.3436 -10.3338 -10.3338 -7.4712 -7.4712 1.7286 1.7286 2.2107 2.2107 2.4038 2.4038 6.6941 6.6941 7.1251 7.1251 8.0250 8.0250 8.1064 8.1064 k = 0.5000 0.2090 0.3167 ( 3382 PWs) bands (ev): -26.9386 -26.9386 -26.9385 -26.9385 -10.6827 -10.6827 -10.6520 -10.6520 -10.4409 -10.4409 -10.4086 -10.4086 -10.3489 -10.3489 -10.3385 -10.3385 -7.4730 -7.4730 1.7196 1.7196 2.2208 2.2208 2.4082 2.4082 6.7533 6.7533 7.0778 7.0778 7.9990 7.9990 8.0879 8.0879 k = 0.5000 0.2190 0.3027 ( 3382 PWs) bands (ev): -26.9386 -26.9386 -26.9386 -26.9386 -10.6793 -10.6793 -10.6503 -10.6503 -10.4384 -10.4384 -10.4055 -10.4055 -10.3541 -10.3541 -10.3432 -10.3432 -7.4746 -7.4746 1.7113 1.7113 2.2297 2.2297 2.4130 2.4130 6.8117 6.8117 7.0346 7.0346 7.9761 7.9761 8.0640 8.0640 k = 0.5000 0.2289 0.2886 ( 3380 PWs) bands (ev): -26.9386 -26.9386 -26.9386 -26.9386 -10.6762 -10.6762 -10.6487 -10.6487 -10.4357 -10.4357 -10.4023 -10.4023 -10.3592 -10.3592 -10.3479 -10.3479 -7.4761 -7.4761 1.7039 1.7039 2.2371 2.2371 2.4178 2.4178 6.8682 6.8682 6.9961 6.9961 7.9561 7.9561 8.0361 8.0361 k = 0.5000 0.2389 0.2745 ( 3382 PWs) bands (ev): -26.9386 -26.9386 -26.9386 -26.9386 -10.6735 -10.6735 -10.6474 -10.6474 -10.4329 -10.4329 -10.3989 -10.3989 -10.3640 -10.3640 -10.3526 -10.3526 -7.4773 -7.4773 1.6975 1.6975 2.2431 2.2431 2.4226 2.4226 6.9214 6.9214 6.9632 6.9632 7.9392 7.9392 8.0056 8.0056 k = 0.5000 0.2489 0.2604 ( 3384 PWs) bands (ev): -26.9386 -26.9386 -26.9386 -26.9386 -10.6712 -10.6712 -10.6464 -10.6464 -10.4302 -10.4302 -10.3954 -10.3954 -10.3685 -10.3685 -10.3571 -10.3571 -7.4784 -7.4784 1.6922 1.6922 2.2479 2.2479 2.4269 2.4269 6.9335 6.9335 6.9719 6.9719 7.9252 7.9252 7.9749 7.9749 k = 0.5000 0.2588 0.2464 ( 3378 PWs) bands (ev): -26.9386 -26.9386 -26.9386 -26.9386 -10.6693 -10.6693 -10.6455 -10.6455 -10.4277 -10.4277 -10.3918 -10.3918 -10.3724 -10.3724 -10.3615 -10.3615 -7.4792 -7.4792 1.6880 1.6880 2.2515 2.2515 2.4306 2.4306 6.9119 6.9119 7.0134 7.0134 7.9142 7.9142 7.9465 7.9465 k = 0.5000 0.2688 0.2323 ( 3384 PWs) bands (ev): -26.9386 -26.9386 -26.9386 -26.9386 -10.6680 -10.6680 -10.6450 -10.6450 -10.4256 -10.4256 -10.3884 -10.3884 -10.3755 -10.3755 -10.3655 -10.3655 -7.4798 -7.4798 1.6850 1.6850 2.2539 2.2539 2.4334 2.4334 6.8960 6.8960 7.0461 7.0461 7.9057 7.9057 7.9237 7.9237 k = 0.5000 0.2787 0.2182 ( 3376 PWs) bands (ev): -26.9386 -26.9386 -26.9386 -26.9386 -10.6671 -10.6671 -10.6446 -10.6446 -10.4242 -10.4242 -10.3856 -10.3856 -10.3775 -10.3775 -10.3687 -10.3687 -7.4802 -7.4802 1.6831 1.6831 2.2554 2.2554 2.4352 2.4352 6.8864 6.8864 7.0670 7.0670 7.8992 7.8992 7.9100 7.9100 k = 0.5000 0.2887 0.2041 ( 3354 PWs) bands (ev): -26.9386 -26.9386 -26.9385 -26.9385 -10.6668 -10.6668 -10.6445 -10.6445 -10.4236 -10.4236 -10.3844 -10.3844 -10.3782 -10.3782 -10.3700 -10.3700 -7.4803 -7.4803 1.6825 1.6825 2.2558 2.2558 2.4358 2.4358 6.8832 6.8832 7.0742 7.0742 7.8960 7.8960 7.9061 7.9061 k = 0.5000 0.2887 0.2041 ( 3354 PWs) bands (ev): -26.9386 -26.9386 -26.9385 -26.9385 -10.6668 -10.6668 -10.6445 -10.6445 -10.4236 -10.4236 -10.3844 -10.3844 -10.3782 -10.3782 -10.3700 -10.3700 -7.4803 -7.4803 1.6825 1.6825 2.2558 2.2558 2.4358 2.4358 6.8832 6.8832 7.0742 7.0742 7.8960 7.8960 7.9061 7.9061 k = 0.4952 0.2859 0.2198 ( 3374 PWs) bands (ev): -26.9386 -26.9386 -26.9386 -26.9386 -10.6671 -10.6671 -10.6446 -10.6446 -10.4241 -10.4241 -10.3855 -10.3855 -10.3776 -10.3776 -10.3688 -10.3688 -7.4802 -7.4802 1.6831 1.6831 2.2554 2.2554 2.4352 2.4352 6.8862 6.8862 7.0675 7.0675 7.8990 7.8990 7.9097 7.9097 k = 0.4904 0.2831 0.2355 ( 3382 PWs) bands (ev): -26.9386 -26.9386 -26.9386 -26.9386 -10.6679 -10.6679 -10.6449 -10.6449 -10.4255 -10.4255 -10.3882 -10.3882 -10.3757 -10.3757 -10.3658 -10.3658 -7.4798 -7.4798 1.6848 1.6848 2.2540 2.2540 2.4336 2.4336 6.8952 6.8952 7.0479 7.0479 7.9052 7.9052 7.9224 7.9224 k = 0.4856 0.2803 0.2512 ( 3378 PWs) bands (ev): -26.9386 -26.9386 -26.9386 -26.9386 -10.6692 -10.6692 -10.6455 -10.6455 -10.4275 -10.4275 -10.3914 -10.3914 -10.3728 -10.3728 -10.3619 -10.3619 -7.4793 -7.4793 1.6876 1.6876 2.2518 2.2518 2.4309 2.4309 6.9100 6.9100 7.0172 7.0172 7.9132 7.9132 7.9439 7.9439 k = 0.4808 0.2776 0.2669 ( 3378 PWs) bands (ev): -26.9386 -26.9386 -26.9386 -26.9386 -10.6709 -10.6709 -10.6462 -10.6462 -10.4299 -10.4299 -10.3948 -10.3948 -10.3691 -10.3691 -10.3577 -10.3577 -7.4785 -7.4785 1.6916 1.6916 2.2484 2.2484 2.4275 2.4275 6.9303 6.9303 6.9779 6.9779 7.9235 7.9235 7.9709 7.9709 k = 0.4760 0.2748 0.2826 ( 3380 PWs) bands (ev): -26.9386 -26.9386 -26.9385 -26.9385 -10.6730 -10.6730 -10.6472 -10.6472 -10.4325 -10.4325 -10.3981 -10.3981 -10.3650 -10.3650 -10.3533 -10.3533 -7.4775 -7.4775 1.6965 1.6965 2.2440 2.2440 2.4233 2.4233 6.9297 6.9297 6.9584 6.9584 7.9365 7.9365 8.0005 8.0005 k = 0.4712 0.2720 0.2983 ( 3373 PWs) bands (ev): -26.9386 -26.9386 -26.9385 -26.9385 -10.6756 -10.6756 -10.6484 -10.6484 -10.4353 -10.4353 -10.4013 -10.4013 -10.3605 -10.3605 -10.3487 -10.3487 -7.4763 -7.4763 1.7025 1.7025 2.2384 2.2384 2.4188 2.4188 6.8794 6.8794 6.9888 6.9888 7.9522 7.9522 8.0304 8.0304 k = 0.4663 0.2692 0.3140 ( 3377 PWs) bands (ev): -26.9387 -26.9387 -26.9385 -26.9385 -10.6785 -10.6785 -10.6498 -10.6498 -10.4380 -10.4380 -10.4042 -10.4042 -10.3558 -10.3558 -10.3440 -10.3440 -7.4750 -7.4750 1.7094 1.7094 2.2315 2.2315 2.4142 2.4142 6.8253 6.8253 7.0248 7.0248 7.9707 7.9707 8.0586 8.0586 k = 0.4615 0.2665 0.3297 ( 3373 PWs) bands (ev): -26.9387 -26.9387 -26.9384 -26.9384 -10.6817 -10.6817 -10.6514 -10.6514 -10.4408 -10.4408 -10.4069 -10.4069 -10.3511 -10.3511 -10.3393 -10.3393 -7.4734 -7.4734 1.7171 1.7171 2.2234 2.2234 2.4097 2.4097 6.7692 6.7692 7.0652 7.0652 7.9919 7.9919 8.0838 8.0838 k = 0.4567 0.2637 0.3454 ( 3369 PWs) bands (ev): -26.9387 -26.9387 -26.9383 -26.9383 -10.6852 -10.6852 -10.6532 -10.6532 -10.4435 -10.4435 -10.4093 -10.4093 -10.3464 -10.3464 -10.3345 -10.3345 -7.4718 -7.4718 1.7256 1.7256 2.2139 2.2139 2.4054 2.4054 6.7121 6.7121 7.1093 7.1093 8.0159 8.0159 8.1050 8.1050 k = 0.4519 0.2609 0.3611 ( 3371 PWs) bands (ev): -26.9388 -26.9388 -26.9383 -26.9383 -10.6890 -10.6890 -10.6551 -10.6551 -10.4462 -10.4462 -10.4113 -10.4113 -10.3418 -10.3418 -10.3298 -10.3298 -7.4700 -7.4700 1.7346 1.7346 2.2033 2.2033 2.4016 2.4016 6.6548 6.6548 7.1564 7.1564 8.0425 8.0425 8.1219 8.1219 k = 0.4471 0.2581 0.3768 ( 3373 PWs) bands (ev): -26.9388 -26.9388 -26.9382 -26.9382 -10.6929 -10.6929 -10.6571 -10.6571 -10.4489 -10.4489 -10.4129 -10.4129 -10.3372 -10.3372 -10.3251 -10.3251 -7.4680 -7.4680 1.7441 1.7441 2.1917 2.1917 2.3984 2.3984 6.5980 6.5980 7.2057 7.2057 8.0716 8.0716 8.1348 8.1348 k = 0.4423 0.2554 0.3925 ( 3365 PWs) bands (ev): -26.9389 -26.9389 -26.9380 -26.9380 -10.6969 -10.6969 -10.6593 -10.6593 -10.4516 -10.4516 -10.4142 -10.4142 -10.3328 -10.3328 -10.3204 -10.3204 -7.4660 -7.4660 1.7538 1.7538 2.1793 2.1793 2.3958 2.3958 6.5421 6.5421 7.2561 7.2561 8.1033 8.1033 8.1447 8.1447 k = 0.4375 0.2526 0.4082 ( 3373 PWs) bands (ev): -26.9390 -26.9390 -26.9380 -26.9380 -10.7010 -10.7010 -10.6615 -10.6615 -10.4543 -10.4543 -10.4152 -10.4152 -10.3285 -10.3285 -10.3159 -10.3159 -7.4639 -7.4639 1.7635 1.7635 2.1666 2.1666 2.3938 2.3938 6.4876 6.4876 7.3065 7.3065 8.1366 8.1366 8.1533 8.1533 k = 0.4327 0.2498 0.4240 ( 3377 PWs) bands (ev): -26.9392 -26.9392 -26.9378 -26.9378 -10.7052 -10.7052 -10.6637 -10.6637 -10.4569 -10.4569 -10.4157 -10.4157 -10.3243 -10.3243 -10.3115 -10.3115 -7.4618 -7.4618 1.7729 1.7729 2.1538 2.1538 2.3923 2.3923 6.4347 6.4347 7.3554 7.3554 8.1576 8.1576 8.1764 8.1764 k = 0.4279 0.2470 0.4397 ( 3374 PWs) bands (ev): -26.9393 -26.9393 -26.9377 -26.9377 -10.7093 -10.7093 -10.6660 -10.6660 -10.4596 -10.4596 -10.4160 -10.4160 -10.3203 -10.3203 -10.3074 -10.3074 -7.4597 -7.4597 1.7817 1.7817 2.1416 2.1416 2.3914 2.3914 6.3837 6.3837 7.4012 7.4012 8.1672 8.1672 8.2147 8.2147 k = 0.4231 0.2443 0.4554 ( 3372 PWs) bands (ev): -26.9394 -26.9394 -26.9375 -26.9375 -10.7134 -10.7134 -10.6683 -10.6683 -10.4622 -10.4622 -10.4160 -10.4160 -10.3163 -10.3163 -10.3035 -10.3035 -7.4575 -7.4575 1.7896 1.7896 2.1303 2.1303 2.3910 2.3910 6.3350 6.3350 7.4422 7.4422 8.1797 8.1797 8.2560 8.2560 k = 0.4183 0.2415 0.4711 ( 3372 PWs) bands (ev): -26.9396 -26.9396 -26.9373 -26.9373 -10.7173 -10.7173 -10.6705 -10.6705 -10.4648 -10.4648 -10.4157 -10.4157 -10.3126 -10.3126 -10.2998 -10.2998 -7.4554 -7.4554 1.7960 1.7960 2.1205 2.1205 2.3909 2.3909 6.2885 6.2885 7.4768 7.4768 8.1972 8.1972 8.2996 8.2996 k = 0.4135 0.2387 0.4868 ( 3372 PWs) bands (ev): -26.9398 -26.9398 -26.9371 -26.9371 -10.7211 -10.7211 -10.6728 -10.6728 -10.4673 -10.4673 -10.4152 -10.4152 -10.3089 -10.3089 -10.2965 -10.2965 -7.4534 -7.4534 1.8006 1.8006 2.1127 2.1127 2.3912 2.3912 6.2446 6.2446 7.5039 7.5039 8.2211 8.2211 8.3453 8.3453 k = 0.4087 0.2359 0.5025 ( 3378 PWs) bands (ev): -26.9400 -26.9400 -26.9368 -26.9368 -10.7247 -10.7247 -10.6750 -10.6750 -10.4698 -10.4698 -10.4145 -10.4145 -10.3054 -10.3054 -10.2934 -10.2934 -7.4515 -7.4515 1.8031 1.8031 2.1073 2.1073 2.3917 2.3917 6.2034 6.2034 7.5231 7.5231 8.2514 8.2514 8.3929 8.3929 k = 0.4038 0.2332 0.5182 ( 3382 PWs) bands (ev): -26.9403 -26.9403 -26.9366 -26.9366 -10.7280 -10.7280 -10.6771 -10.6771 -10.4721 -10.4721 -10.4136 -10.4136 -10.3021 -10.3021 -10.2907 -10.2907 -7.4496 -7.4496 1.8031 1.8031 2.1047 2.1047 2.3925 2.3925 6.1649 6.1649 7.5347 7.5347 8.2875 8.2875 8.4423 8.4423 k = 0.3990 0.2304 0.5339 ( 3378 PWs) bands (ev): -26.9405 -26.9405 -26.9363 -26.9363 -10.7311 -10.7311 -10.6792 -10.6792 -10.4744 -10.4744 -10.4126 -10.4126 -10.2989 -10.2989 -10.2883 -10.2883 -7.4480 -7.4480 1.8006 1.8006 2.1049 2.1049 2.3935 2.3935 6.1294 6.1294 7.5399 7.5399 8.3275 8.3275 8.4932 8.4932 k = 0.3942 0.2276 0.5496 ( 3372 PWs) bands (ev): -26.9408 -26.9408 -26.9360 -26.9360 -10.7338 -10.7338 -10.6812 -10.6812 -10.4765 -10.4765 -10.4115 -10.4115 -10.2958 -10.2958 -10.2863 -10.2863 -7.4464 -7.4464 1.7958 1.7958 2.1079 2.1079 2.3947 2.3947 6.0968 6.0968 7.5400 7.5400 8.3691 8.3691 8.5455 8.5455 k = 0.3894 0.2248 0.5653 ( 3370 PWs) bands (ev): -26.9411 -26.9411 -26.9357 -26.9357 -10.7362 -10.7362 -10.6831 -10.6831 -10.4786 -10.4786 -10.4103 -10.4103 -10.2929 -10.2929 -10.2847 -10.2847 -7.4451 -7.4451 1.7889 1.7889 2.1133 2.1133 2.3960 2.3960 6.0674 6.0674 7.5365 7.5365 8.4094 8.4094 8.5988 8.5988 k = 0.3846 0.2221 0.5810 ( 3368 PWs) bands (ev): -26.9414 -26.9414 -26.9353 -26.9353 -10.7383 -10.7383 -10.6850 -10.6850 -10.4805 -10.4805 -10.4090 -10.4090 -10.2901 -10.2901 -10.2834 -10.2834 -7.4440 -7.4440 1.7804 1.7804 2.1207 2.1207 2.3975 2.3975 6.0410 6.0410 7.5309 7.5309 8.4458 8.4458 8.6524 8.6524 k = 0.3798 0.2193 0.5967 ( 3364 PWs) bands (ev): -26.9417 -26.9417 -26.9349 -26.9349 -10.7399 -10.7399 -10.6868 -10.6868 -10.4823 -10.4823 -10.4077 -10.4077 -10.2875 -10.2875 -10.2825 -10.2825 -7.4431 -7.4431 1.7706 1.7706 2.1297 2.1297 2.3990 2.3990 6.0178 6.0178 7.5242 7.5242 8.4754 8.4754 8.7050 8.7050 k = 0.3750 0.2165 0.6124 ( 3362 PWs) bands (ev): -26.9421 -26.9421 -26.9346 -26.9346 -10.7411 -10.7411 -10.6884 -10.6884 -10.4839 -10.4839 -10.4063 -10.4063 -10.2851 -10.2851 -10.2819 -10.2819 -7.4425 -7.4425 1.7600 1.7600 2.1398 2.1398 2.4006 2.4006 5.9978 5.9978 7.5174 7.5174 8.4959 8.4959 8.7527 8.7527 k = 0.6250-0.0722 0.4082 ( 3362 PWs) bands (ev): -26.9421 -26.9421 -26.9346 -26.9346 -10.7411 -10.7411 -10.6884 -10.6884 -10.4839 -10.4839 -10.4063 -10.4063 -10.2851 -10.2851 -10.2819 -10.2819 -7.4425 -7.4425 1.7600 1.7600 2.1398 2.1398 2.4006 2.4006 5.9978 5.9978 7.5174 7.5174 8.4959 8.4959 8.7527 8.7527 k = 0.6167-0.0866 0.4082 ( 3370 PWs) bands (ev): -26.9428 -26.9428 -26.9339 -26.9339 -10.7428 -10.7428 -10.6912 -10.6912 -10.4866 -10.4866 -10.4039 -10.4039 -10.2823 -10.2823 -10.2800 -10.2800 -7.4418 -7.4418 1.7412 1.7412 2.1581 2.1581 2.4036 2.4036 5.9667 5.9667 7.5049 7.5049 8.5235 8.5235 8.8258 8.8258 k = 0.6083-0.1010 0.4082 ( 3374 PWs) bands (ev): -26.9434 -26.9434 -26.9333 -26.9333 -10.7442 -10.7442 -10.6940 -10.6940 -10.4891 -10.4891 -10.4015 -10.4015 -10.2815 -10.2815 -10.2765 -10.2765 -7.4412 -7.4412 1.7226 1.7226 2.1761 2.1761 2.4069 2.4069 5.9372 5.9372 7.4900 7.4900 8.5534 8.5534 8.8440 8.8440 k = 0.6000-0.1155 0.4082 ( 3368 PWs) bands (ev): -26.9439 -26.9439 -26.9327 -26.9327 -10.7455 -10.7455 -10.6967 -10.6967 -10.4914 -10.4914 -10.3993 -10.3993 -10.2810 -10.2810 -10.2728 -10.2728 -7.4408 -7.4408 1.7046 1.7046 2.1936 2.1936 2.4107 2.4107 5.9097 5.9097 7.4734 7.4734 8.5853 8.5853 8.8331 8.8331 k = 0.5917-0.1299 0.4082 ( 3368 PWs) bands (ev): -26.9445 -26.9445 -26.9322 -26.9322 -10.7466 -10.7466 -10.6992 -10.6992 -10.4936 -10.4936 -10.3971 -10.3971 -10.2805 -10.2805 -10.2694 -10.2694 -7.4404 -7.4404 1.6872 1.6872 2.2100 2.2100 2.4150 2.4150 5.8840 5.8840 7.4556 7.4556 8.6189 8.6189 8.8231 8.8231 k = 0.5833-0.1443 0.4082 ( 3372 PWs) bands (ev): -26.9450 -26.9450 -26.9317 -26.9317 -10.7476 -10.7476 -10.7017 -10.7017 -10.4956 -10.4956 -10.3951 -10.3951 -10.2801 -10.2801 -10.2662 -10.2662 -7.4402 -7.4402 1.6708 1.6708 2.2252 2.2252 2.4197 2.4197 5.8603 5.8603 7.4371 7.4371 8.6536 8.6536 8.8141 8.8141 k = 0.5750-0.1588 0.4082 ( 3378 PWs) bands (ev): -26.9455 -26.9455 -26.9312 -26.9312 -10.7484 -10.7484 -10.7040 -10.7040 -10.4974 -10.4974 -10.3932 -10.3932 -10.2797 -10.2797 -10.2633 -10.2633 -7.4400 -7.4400 1.6556 1.6556 2.2390 2.2390 2.4249 2.4249 5.8387 5.8387 7.4186 7.4186 8.6891 8.6891 8.8061 8.8061 k = 0.5667-0.1732 0.4082 ( 3378 PWs) bands (ev): -26.9459 -26.9459 -26.9308 -26.9308 -10.7491 -10.7491 -10.7062 -10.7062 -10.4990 -10.4990 -10.3915 -10.3915 -10.2794 -10.2794 -10.2606 -10.2606 -7.4399 -7.4399 1.6415 1.6415 2.2511 2.2511 2.4304 2.4304 5.8193 5.8193 7.4005 7.4005 8.7246 8.7246 8.7991 8.7991 k = 0.5583-0.1876 0.4082 ( 3374 PWs) bands (ev): -26.9462 -26.9462 -26.9305 -26.9305 -10.7495 -10.7495 -10.7082 -10.7082 -10.5004 -10.5004 -10.3899 -10.3899 -10.2791 -10.2791 -10.2582 -10.2582 -7.4399 -7.4399 1.6289 1.6289 2.2615 2.2615 2.4361 2.4361 5.8020 5.8020 7.3833 7.3833 8.7596 8.7596 8.7929 8.7929 k = 0.5500-0.2021 0.4082 ( 3374 PWs) bands (ev): -26.9465 -26.9465 -26.9302 -26.9302 -10.7499 -10.7499 -10.7100 -10.7100 -10.5016 -10.5016 -10.3885 -10.3885 -10.2788 -10.2788 -10.2562 -10.2562 -7.4399 -7.4399 1.6177 1.6177 2.2702 2.2702 2.4418 2.4418 5.7869 5.7869 7.3675 7.3675 8.7876 8.7876 8.7931 8.7931 k = 0.5417-0.2165 0.4082 ( 3362 PWs) bands (ev): -26.9467 -26.9467 -26.9299 -26.9299 -10.7502 -10.7502 -10.7116 -10.7116 -10.5027 -10.5027 -10.3873 -10.3873 -10.2786 -10.2786 -10.2544 -10.2544 -7.4399 -7.4399 1.6081 1.6081 2.2773 2.2773 2.4472 2.4472 5.7741 5.7741 7.3534 7.3534 8.7832 8.7832 8.8243 8.8243 k = 0.5333-0.2309 0.4082 ( 3358 PWs) bands (ev): -26.9469 -26.9469 -26.9297 -26.9297 -10.7504 -10.7504 -10.7129 -10.7129 -10.5035 -10.5035 -10.3863 -10.3863 -10.2784 -10.2784 -10.2529 -10.2529 -7.4399 -7.4399 1.6001 1.6001 2.2829 2.2829 2.4521 2.4521 5.7636 5.7636 7.3414 7.3414 8.7796 8.7796 8.8521 8.8521 k = 0.5250-0.2454 0.4082 ( 3358 PWs) bands (ev): -26.9471 -26.9471 -26.9295 -26.9295 -10.7505 -10.7505 -10.7140 -10.7140 -10.5042 -10.5042 -10.3856 -10.3856 -10.2783 -10.2783 -10.2518 -10.2518 -7.4400 -7.4400 1.5939 1.5939 2.2871 2.2871 2.4562 2.4562 5.7554 5.7554 7.3318 7.3318 8.7768 8.7768 8.8754 8.8754 k = 0.5167-0.2598 0.4082 ( 3368 PWs) bands (ev): -26.9473 -26.9473 -26.9294 -26.9294 -10.7506 -10.7506 -10.7148 -10.7148 -10.5047 -10.5047 -10.3850 -10.3850 -10.2782 -10.2782 -10.2510 -10.2510 -7.4400 -7.4400 1.5894 1.5894 2.2900 2.2900 2.4592 2.4592 5.7496 5.7496 7.3247 7.3247 8.7748 8.7748 8.8930 8.8930 k = 0.5083-0.2742 0.4082 ( 3372 PWs) bands (ev): -26.9473 -26.9473 -26.9293 -26.9293 -10.7507 -10.7507 -10.7153 -10.7153 -10.5050 -10.5050 -10.3847 -10.3847 -10.2781 -10.2781 -10.2505 -10.2505 -7.4400 -7.4400 1.5867 1.5867 2.2917 2.2917 2.4611 2.4611 5.7460 5.7460 7.3204 7.3204 8.7737 8.7737 8.9040 8.9040 k = 0.5000-0.2887 0.4082 ( 3378 PWs) bands (ev): -26.9474 -26.9474 -26.9293 -26.9293 -10.7507 -10.7507 -10.7154 -10.7154 -10.5051 -10.5051 -10.3846 -10.3846 -10.2781 -10.2781 -10.2503 -10.2503 -7.4400 -7.4400 1.5858 1.5858 2.2923 2.2923 2.4618 2.4618 5.7449 5.7449 7.3190 7.3190 8.7733 8.7733 8.9078 8.9078 Writing output data file K2Se.save init_run : 0.32s CPU 0.45s WALL ( 1 calls) electrons : 81.39s CPU 82.74s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 81.39s CPU 82.73s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.03s WALL ( 278 calls) cegterg : 74.87s CPU 75.88s WALL ( 461 calls) Called by sum_band: Called by *egterg: h_psi : 46.92s CPU 48.90s WALL ( 7482 calls) s_psi : 1.16s CPU 1.32s WALL ( 7482 calls) g_psi : 0.08s CPU 0.10s WALL ( 6743 calls) cdiaghg : 26.73s CPU 25.82s WALL ( 7021 calls) cegterg:over : 1.88s CPU 1.94s WALL ( 6743 calls) cegterg:upda : 1.49s CPU 1.48s WALL ( 6743 calls) cegterg:last : 0.80s CPU 0.83s WALL ( 1017 calls) cdiaghg:chol : 1.21s CPU 1.35s WALL ( 7021 calls) cdiaghg:inve : 0.58s CPU 0.63s WALL ( 7021 calls) cdiaghg:para : 1.29s CPU 1.50s WALL ( 14042 calls) Called by h_psi: h_psi:vloc : 43.68s CPU 45.59s WALL ( 7482 calls) h_psi:vnl : 3.19s CPU 3.25s WALL ( 7482 calls) add_vuspsi : 1.58s CPU 1.69s WALL ( 7482 calls) General routines calbec : 1.58s CPU 1.54s WALL ( 7482 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 40.82s CPU 42.76s WALL ( 426688 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.10s WALL ( 556 calls) Parallel routines fft_scatter : 12.25s CPU 13.08s WALL ( 426711 calls) PWSCF : 1m29.71s CPU 1m38.12s WALL This run was terminated on: 20: 7:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=