Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:47 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: ./Na2Te.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 58 49 13 1796 1348 203 Max 59 50 14 1802 1367 207 Sum 2107 1765 499 64767 48869 7391 bravais-lattice index = 14 lattice parameter (alat) = 9.7732 a.u. unit-cell volume = 660.0873 (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 = 67.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.773245 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Na 9.00 22.98980 Na( 1.00) Te 6.00 127.60000 Te( 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= 292 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 2) = ( 0.0116279 -0.0067134 0.0094941), wk = 0.0034247 k( 3) = ( 0.0232558 -0.0134267 0.0189883), wk = 0.0034247 k( 4) = ( 0.0348837 -0.0201401 0.0284824), wk = 0.0034247 k( 5) = ( 0.0465116 -0.0268535 0.0379766), wk = 0.0034247 k( 6) = ( 0.0581395 -0.0335669 0.0474707), wk = 0.0034247 k( 7) = ( 0.0697674 -0.0402803 0.0569649), wk = 0.0034247 k( 8) = ( 0.0813954 -0.0469936 0.0664590), wk = 0.0034247 k( 9) = ( 0.0930233 -0.0537070 0.0759532), wk = 0.0034247 k( 10) = ( 0.1046512 -0.0604204 0.0854473), wk = 0.0034247 k( 11) = ( 0.1162791 -0.0671338 0.0949415), wk = 0.0034247 k( 12) = ( 0.1279070 -0.0738471 0.1044356), wk = 0.0034247 k( 13) = ( 0.1395349 -0.0805605 0.1139298), wk = 0.0034247 k( 14) = ( 0.1511628 -0.0872739 0.1234239), wk = 0.0034247 k( 15) = ( 0.1627907 -0.0939873 0.1329180), wk = 0.0034247 k( 16) = ( 0.1744186 -0.1007006 0.1424122), wk = 0.0034247 k( 17) = ( 0.1860465 -0.1074140 0.1519063), wk = 0.0034247 k( 18) = ( 0.1976744 -0.1141274 0.1614005), wk = 0.0034247 k( 19) = ( 0.2093023 -0.1208408 0.1708946), wk = 0.0034247 k( 20) = ( 0.2209302 -0.1275541 0.1803888), wk = 0.0034247 k( 21) = ( 0.2325581 -0.1342675 0.1898829), wk = 0.0034247 k( 22) = ( 0.2441860 -0.1409809 0.1993771), wk = 0.0034247 k( 23) = ( 0.2558140 -0.1476943 0.2088712), wk = 0.0034247 k( 24) = ( 0.2674419 -0.1544076 0.2183654), wk = 0.0034247 k( 25) = ( 0.2790698 -0.1611210 0.2278595), wk = 0.0034247 k( 26) = ( 0.2906977 -0.1678344 0.2373537), wk = 0.0034247 k( 27) = ( 0.3023256 -0.1745478 0.2468478), wk = 0.0034247 k( 28) = ( 0.3139535 -0.1812611 0.2563420), wk = 0.0034247 k( 29) = ( 0.3255814 -0.1879745 0.2658361), wk = 0.0034247 k( 30) = ( 0.3372093 -0.1946879 0.2753302), wk = 0.0034247 k( 31) = ( 0.3488372 -0.2014013 0.2848244), wk = 0.0034247 k( 32) = ( 0.3604651 -0.2081146 0.2943185), wk = 0.0034247 k( 33) = ( 0.3720930 -0.2148280 0.3038127), wk = 0.0034247 k( 34) = ( 0.3837209 -0.2215414 0.3133068), wk = 0.0034247 k( 35) = ( 0.3953488 -0.2282548 0.3228010), wk = 0.0034247 k( 36) = ( 0.4069767 -0.2349681 0.3322951), wk = 0.0034247 k( 37) = ( 0.4186047 -0.2416815 0.3417893), wk = 0.0034247 k( 38) = ( 0.4302326 -0.2483949 0.3512834), wk = 0.0034247 k( 39) = ( 0.4418605 -0.2551083 0.3607776), wk = 0.0034247 k( 40) = ( 0.4534884 -0.2618216 0.3702717), wk = 0.0034247 k( 41) = ( 0.4651163 -0.2685350 0.3797659), wk = 0.0034247 k( 42) = ( 0.4767442 -0.2752484 0.3892600), wk = 0.0034247 k( 43) = ( 0.4883721 -0.2819618 0.3987541), wk = 0.0034247 k( 44) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0034247 k( 45) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0034247 k( 46) = ( 0.5000000 -0.2755535 0.4175267), wk = 0.0034247 k( 47) = ( 0.5000000 -0.2624319 0.4268050), wk = 0.0034247 k( 48) = ( 0.5000000 -0.2493103 0.4360834), wk = 0.0034247 k( 49) = ( 0.5000000 -0.2361887 0.4453618), wk = 0.0034247 k( 50) = ( 0.5000000 -0.2230672 0.4546401), wk = 0.0034247 k( 51) = ( 0.5000000 -0.2099456 0.4639185), wk = 0.0034247 k( 52) = ( 0.5000000 -0.1968240 0.4731969), wk = 0.0034247 k( 53) = ( 0.5000000 -0.1837024 0.4824753), wk = 0.0034247 k( 54) = ( 0.5000000 -0.1705808 0.4917536), wk = 0.0034247 k( 55) = ( 0.5000000 -0.1574592 0.5010320), wk = 0.0034247 k( 56) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0034247 k( 57) = ( 0.5000000 -0.1312160 0.5195887), wk = 0.0034247 k( 58) = ( 0.5000000 -0.1180944 0.5288671), wk = 0.0034247 k( 59) = ( 0.5000000 -0.1049728 0.5381455), wk = 0.0034247 k( 60) = ( 0.5000000 -0.0918512 0.5474238), wk = 0.0034247 k( 61) = ( 0.5000000 -0.0787296 0.5567022), wk = 0.0034247 k( 62) = ( 0.5000000 -0.0656080 0.5659806), wk = 0.0034247 k( 63) = ( 0.5000000 -0.0524864 0.5752590), wk = 0.0034247 k( 64) = ( 0.5000000 -0.0393648 0.5845373), wk = 0.0034247 k( 65) = ( 0.5000000 -0.0262432 0.5938157), wk = 0.0034247 k( 66) = ( 0.5000000 -0.0131216 0.6030941), wk = 0.0034247 k( 67) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034247 k( 68) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034247 k( 69) = ( 0.4921875 0.0135316 0.6123724), wk = 0.0034247 k( 70) = ( 0.4843750 0.0270633 0.6123724), wk = 0.0034247 k( 71) = ( 0.4765625 0.0405949 0.6123724), wk = 0.0034247 k( 72) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0034247 k( 73) = ( 0.4609375 0.0676582 0.6123724), wk = 0.0034247 k( 74) = ( 0.4531250 0.0811899 0.6123724), wk = 0.0034247 k( 75) = ( 0.4453125 0.0947215 0.6123724), wk = 0.0034247 k( 76) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0034247 k( 77) = ( 0.4296875 0.1217848 0.6123724), wk = 0.0034247 k( 78) = ( 0.4218750 0.1353165 0.6123724), wk = 0.0034247 k( 79) = ( 0.4140625 0.1488481 0.6123724), wk = 0.0034247 k( 80) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0034247 k( 81) = ( 0.3984375 0.1759114 0.6123724), wk = 0.0034247 k( 82) = ( 0.3906250 0.1894431 0.6123724), wk = 0.0034247 k( 83) = ( 0.3828125 0.2029747 0.6123724), wk = 0.0034247 k( 84) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0034247 k( 85) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0034247 k( 86) = ( 0.3668478 0.2117997 0.5990600), wk = 0.0034247 k( 87) = ( 0.3586956 0.2070930 0.5857475), wk = 0.0034247 k( 88) = ( 0.3505435 0.2023864 0.5724351), wk = 0.0034247 k( 89) = ( 0.3423913 0.1976797 0.5591227), wk = 0.0034247 k( 90) = ( 0.3342391 0.1929731 0.5458102), wk = 0.0034247 k( 91) = ( 0.3260870 0.1882664 0.5324978), wk = 0.0034247 k( 92) = ( 0.3179348 0.1835597 0.5191853), wk = 0.0034247 k( 93) = ( 0.3097826 0.1788531 0.5058729), wk = 0.0034247 k( 94) = ( 0.3016304 0.1741464 0.4925604), wk = 0.0034247 k( 95) = ( 0.2934783 0.1694398 0.4792480), wk = 0.0034247 k( 96) = ( 0.2853261 0.1647331 0.4659355), wk = 0.0034247 k( 97) = ( 0.2771739 0.1600264 0.4526231), wk = 0.0034247 k( 98) = ( 0.2690217 0.1553198 0.4393107), wk = 0.0034247 k( 99) = ( 0.2608696 0.1506131 0.4259982), wk = 0.0034247 k( 100) = ( 0.2527174 0.1459065 0.4126858), wk = 0.0034247 k( 101) = ( 0.2445652 0.1411998 0.3993733), wk = 0.0034247 k( 102) = ( 0.2364130 0.1364931 0.3860609), wk = 0.0034247 k( 103) = ( 0.2282609 0.1317865 0.3727484), wk = 0.0034247 k( 104) = ( 0.2201087 0.1270798 0.3594360), wk = 0.0034247 k( 105) = ( 0.2119565 0.1223732 0.3461235), wk = 0.0034247 k( 106) = ( 0.2038043 0.1176665 0.3328111), wk = 0.0034247 k( 107) = ( 0.1956522 0.1129598 0.3194987), wk = 0.0034247 k( 108) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0034247 k( 109) = ( 0.1793478 0.1035465 0.2928738), wk = 0.0034247 k( 110) = ( 0.1711957 0.0988399 0.2795613), wk = 0.0034247 k( 111) = ( 0.1630435 0.0941332 0.2662489), wk = 0.0034247 k( 112) = ( 0.1548913 0.0894265 0.2529364), wk = 0.0034247 k( 113) = ( 0.1467391 0.0847199 0.2396240), wk = 0.0034247 k( 114) = ( 0.1385870 0.0800132 0.2263115), wk = 0.0034247 k( 115) = ( 0.1304348 0.0753066 0.2129991), wk = 0.0034247 k( 116) = ( 0.1222826 0.0705999 0.1996867), wk = 0.0034247 k( 117) = ( 0.1141304 0.0658932 0.1863742), wk = 0.0034247 k( 118) = ( 0.1059783 0.0611866 0.1730618), wk = 0.0034247 k( 119) = ( 0.0978261 0.0564799 0.1597493), wk = 0.0034247 k( 120) = ( 0.0896739 0.0517733 0.1464369), wk = 0.0034247 k( 121) = ( 0.0815217 0.0470666 0.1331244), wk = 0.0034247 k( 122) = ( 0.0733696 0.0423599 0.1198120), wk = 0.0034247 k( 123) = ( 0.0652174 0.0376533 0.1064996), wk = 0.0034247 k( 124) = ( 0.0570652 0.0329466 0.0931871), wk = 0.0034247 k( 125) = ( 0.0489130 0.0282400 0.0798747), wk = 0.0034247 k( 126) = ( 0.0407609 0.0235333 0.0665622), wk = 0.0034247 k( 127) = ( 0.0326087 0.0188266 0.0532498), wk = 0.0034247 k( 128) = ( 0.0244565 0.0141200 0.0399373), wk = 0.0034247 k( 129) = ( 0.0163043 0.0094133 0.0266249), wk = 0.0034247 k( 130) = ( 0.0081522 0.0047067 0.0133125), wk = 0.0034247 k( 131) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 133) = ( 0.0131579 0.0075967 0.0053717), wk = 0.0034247 k( 134) = ( 0.0263158 0.0151934 0.0107434), wk = 0.0034247 k( 135) = ( 0.0394737 0.0227901 0.0161151), wk = 0.0034247 k( 136) = ( 0.0526316 0.0303869 0.0214868), wk = 0.0034247 k( 137) = ( 0.0657895 0.0379836 0.0268584), wk = 0.0034247 k( 138) = ( 0.0789474 0.0455803 0.0322301), wk = 0.0034247 k( 139) = ( 0.0921053 0.0531770 0.0376018), wk = 0.0034247 k( 140) = ( 0.1052632 0.0607737 0.0429735), wk = 0.0034247 k( 141) = ( 0.1184210 0.0683704 0.0483452), wk = 0.0034247 k( 142) = ( 0.1315790 0.0759671 0.0537169), wk = 0.0034247 k( 143) = ( 0.1447368 0.0835639 0.0590886), wk = 0.0034247 k( 144) = ( 0.1578947 0.0911606 0.0644603), wk = 0.0034247 k( 145) = ( 0.1710526 0.0987573 0.0698319), wk = 0.0034247 k( 146) = ( 0.1842105 0.1063540 0.0752036), wk = 0.0034247 k( 147) = ( 0.1973684 0.1139507 0.0805753), wk = 0.0034247 k( 148) = ( 0.2105263 0.1215474 0.0859470), wk = 0.0034247 k( 149) = ( 0.2236842 0.1291441 0.0913187), wk = 0.0034247 k( 150) = ( 0.2368421 0.1367409 0.0966904), wk = 0.0034247 k( 151) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0034247 k( 152) = ( 0.2631579 0.1519343 0.1074338), wk = 0.0034247 k( 153) = ( 0.2763158 0.1595310 0.1128054), wk = 0.0034247 k( 154) = ( 0.2894737 0.1671277 0.1181771), wk = 0.0034247 k( 155) = ( 0.3026316 0.1747244 0.1235488), wk = 0.0034247 k( 156) = ( 0.3157895 0.1823211 0.1289205), wk = 0.0034247 k( 157) = ( 0.3289474 0.1899179 0.1342922), wk = 0.0034247 k( 158) = ( 0.3421053 0.1975146 0.1396639), wk = 0.0034247 k( 159) = ( 0.3552632 0.2051113 0.1450356), wk = 0.0034247 k( 160) = ( 0.3684211 0.2127080 0.1504073), wk = 0.0034247 k( 161) = ( 0.3815789 0.2203047 0.1557790), wk = 0.0034247 k( 162) = ( 0.3947368 0.2279014 0.1611506), wk = 0.0034247 k( 163) = ( 0.4078947 0.2354981 0.1665223), wk = 0.0034247 k( 164) = ( 0.4210526 0.2430948 0.1718940), wk = 0.0034247 k( 165) = ( 0.4342105 0.2506916 0.1772657), wk = 0.0034247 k( 166) = ( 0.4473684 0.2582883 0.1826374), wk = 0.0034247 k( 167) = ( 0.4605263 0.2658850 0.1880091), wk = 0.0034247 k( 168) = ( 0.4736842 0.2734817 0.1933808), wk = 0.0034247 k( 169) = ( 0.4868421 0.2810784 0.1987525), wk = 0.0034247 k( 170) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034247 k( 171) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034247 k( 172) = ( 0.5046296 0.2753105 0.2116843), wk = 0.0034247 k( 173) = ( 0.5092593 0.2619460 0.2192445), wk = 0.0034247 k( 174) = ( 0.5138889 0.2485814 0.2268046), wk = 0.0034247 k( 175) = ( 0.5185185 0.2352168 0.2343648), wk = 0.0034247 k( 176) = ( 0.5231482 0.2218522 0.2419249), wk = 0.0034247 k( 177) = ( 0.5277778 0.2084876 0.2494851), wk = 0.0034247 k( 178) = ( 0.5324074 0.1951230 0.2570452), wk = 0.0034247 k( 179) = ( 0.5370370 0.1817584 0.2646054), wk = 0.0034247 k( 180) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0034247 k( 181) = ( 0.5462963 0.1550292 0.2797257), wk = 0.0034247 k( 182) = ( 0.5509259 0.1416646 0.2872858), wk = 0.0034247 k( 183) = ( 0.5555556 0.1283001 0.2948460), wk = 0.0034247 k( 184) = ( 0.5601852 0.1149355 0.3024061), wk = 0.0034247 k( 185) = ( 0.5648148 0.1015709 0.3099663), wk = 0.0034247 k( 186) = ( 0.5694444 0.0882063 0.3175264), wk = 0.0034247 k( 187) = ( 0.5740741 0.0748417 0.3250866), wk = 0.0034247 k( 188) = ( 0.5787037 0.0614771 0.3326468), wk = 0.0034247 k( 189) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0034247 k( 190) = ( 0.5879630 0.0347479 0.3477671), wk = 0.0034247 k( 191) = ( 0.5925926 0.0213833 0.3553272), wk = 0.0034247 k( 192) = ( 0.5972222 0.0080188 0.3628874), wk = 0.0034247 k( 193) = ( 0.6018518 -0.0053458 0.3704475), wk = 0.0034247 k( 194) = ( 0.6064815 -0.0187104 0.3780077), wk = 0.0034247 k( 195) = ( 0.6111111 -0.0320750 0.3855678), wk = 0.0034247 k( 196) = ( 0.6157407 -0.0454396 0.3931280), wk = 0.0034247 k( 197) = ( 0.6203704 -0.0588042 0.4006881), wk = 0.0034247 k( 198) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0034247 k( 199) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0034247 k( 200) = ( 0.6171875 -0.0676582 0.4210060), wk = 0.0034247 k( 201) = ( 0.6093750 -0.0631477 0.4337638), wk = 0.0034247 k( 202) = ( 0.6015625 -0.0586371 0.4465216), wk = 0.0034247 k( 203) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0034247 k( 204) = ( 0.5859375 -0.0496160 0.4720371), wk = 0.0034247 k( 205) = ( 0.5781250 -0.0451055 0.4847948), wk = 0.0034247 k( 206) = ( 0.5703125 -0.0405949 0.4975526), wk = 0.0034247 k( 207) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0034247 k( 208) = ( 0.5546875 -0.0315738 0.5230681), wk = 0.0034247 k( 209) = ( 0.5468750 -0.0270633 0.5358259), wk = 0.0034247 k( 210) = ( 0.5390625 -0.0225527 0.5485836), wk = 0.0034247 k( 211) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0034247 k( 212) = ( 0.5234375 -0.0135316 0.5740992), wk = 0.0034247 k( 213) = ( 0.5156250 -0.0090211 0.5868569), wk = 0.0034247 k( 214) = ( 0.5078125 -0.0045105 0.5996147), wk = 0.0034247 k( 215) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034247 k( 216) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034247 k( 217) = ( 0.5000000 0.0093121 0.5992031), wk = 0.0034247 k( 218) = ( 0.5000000 0.0186242 0.5860338), wk = 0.0034247 k( 219) = ( 0.5000000 0.0279363 0.5728645), wk = 0.0034247 k( 220) = ( 0.5000000 0.0372484 0.5596952), wk = 0.0034247 k( 221) = ( 0.5000000 0.0465605 0.5465259), wk = 0.0034247 k( 222) = ( 0.5000000 0.0558726 0.5333566), wk = 0.0034247 k( 223) = ( 0.5000000 0.0651847 0.5201873), wk = 0.0034247 k( 224) = ( 0.5000000 0.0744968 0.5070180), wk = 0.0034247 k( 225) = ( 0.5000000 0.0838089 0.4938487), wk = 0.0034247 k( 226) = ( 0.5000000 0.0931210 0.4806794), wk = 0.0034247 k( 227) = ( 0.5000000 0.1024331 0.4675101), wk = 0.0034247 k( 228) = ( 0.5000000 0.1117452 0.4543408), wk = 0.0034247 k( 229) = ( 0.5000000 0.1210573 0.4411715), wk = 0.0034247 k( 230) = ( 0.5000000 0.1303694 0.4280022), wk = 0.0034247 k( 231) = ( 0.5000000 0.1396815 0.4148329), wk = 0.0034247 k( 232) = ( 0.5000000 0.1489936 0.4016636), wk = 0.0034247 k( 233) = ( 0.5000000 0.1583057 0.3884943), wk = 0.0034247 k( 234) = ( 0.5000000 0.1676178 0.3753250), wk = 0.0034247 k( 235) = ( 0.5000000 0.1769299 0.3621557), wk = 0.0034247 k( 236) = ( 0.5000000 0.1862420 0.3489864), wk = 0.0034247 k( 237) = ( 0.5000000 0.1955541 0.3358171), wk = 0.0034247 k( 238) = ( 0.5000000 0.2048662 0.3226479), wk = 0.0034247 k( 239) = ( 0.5000000 0.2141783 0.3094785), wk = 0.0034247 k( 240) = ( 0.5000000 0.2234904 0.2963092), wk = 0.0034247 k( 241) = ( 0.5000000 0.2328025 0.2831399), wk = 0.0034247 k( 242) = ( 0.5000000 0.2421146 0.2699706), wk = 0.0034247 k( 243) = ( 0.5000000 0.2514267 0.2568013), wk = 0.0034247 k( 244) = ( 0.5000000 0.2607388 0.2436320), wk = 0.0034247 k( 245) = ( 0.5000000 0.2700509 0.2304627), wk = 0.0034247 k( 246) = ( 0.5000000 0.2793630 0.2172935), wk = 0.0034247 k( 247) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034247 k( 248) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034247 k( 249) = ( 0.4953704 0.2860022 0.2192445), wk = 0.0034247 k( 250) = ( 0.4907407 0.2833293 0.2343648), wk = 0.0034247 k( 251) = ( 0.4861111 0.2806564 0.2494851), wk = 0.0034247 k( 252) = ( 0.4814815 0.2779835 0.2646054), wk = 0.0034247 k( 253) = ( 0.4768519 0.2753105 0.2797257), wk = 0.0034247 k( 254) = ( 0.4722222 0.2726376 0.2948460), wk = 0.0034247 k( 255) = ( 0.4675926 0.2699647 0.3099663), wk = 0.0034247 k( 256) = ( 0.4629630 0.2672918 0.3250866), wk = 0.0034247 k( 257) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0034247 k( 258) = ( 0.4537037 0.2619460 0.3553272), wk = 0.0034247 k( 259) = ( 0.4490741 0.2592730 0.3704475), wk = 0.0034247 k( 260) = ( 0.4444444 0.2566001 0.3855678), wk = 0.0034247 k( 261) = ( 0.4398148 0.2539272 0.4006881), wk = 0.0034247 k( 262) = ( 0.4351852 0.2512543 0.4158084), wk = 0.0034247 k( 263) = ( 0.4305556 0.2485814 0.4309287), wk = 0.0034247 k( 264) = ( 0.4259259 0.2459085 0.4460491), wk = 0.0034247 k( 265) = ( 0.4212963 0.2432355 0.4611694), wk = 0.0034247 k( 266) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0034247 k( 267) = ( 0.4120370 0.2378897 0.4914100), wk = 0.0034247 k( 268) = ( 0.4074074 0.2352168 0.5065303), wk = 0.0034247 k( 269) = ( 0.4027778 0.2325439 0.5216506), wk = 0.0034247 k( 270) = ( 0.3981481 0.2298709 0.5367709), wk = 0.0034247 k( 271) = ( 0.3935185 0.2271980 0.5518912), wk = 0.0034247 k( 272) = ( 0.3888889 0.2245251 0.5670115), wk = 0.0034247 k( 273) = ( 0.3842593 0.2218522 0.5821318), wk = 0.0034247 k( 274) = ( 0.3796296 0.2191793 0.5972521), wk = 0.0034247 k( 275) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0034247 k( 276) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0034247 k( 277) = ( 0.6171875 -0.0857004 0.4082483), wk = 0.0034247 k( 278) = ( 0.6093750 -0.0992321 0.4082483), wk = 0.0034247 k( 279) = ( 0.6015625 -0.1127637 0.4082483), wk = 0.0034247 k( 280) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0034247 k( 281) = ( 0.5859375 -0.1398270 0.4082483), wk = 0.0034247 k( 282) = ( 0.5781250 -0.1533587 0.4082483), wk = 0.0034247 k( 283) = ( 0.5703125 -0.1668903 0.4082483), wk = 0.0034247 k( 284) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0034247 k( 285) = ( 0.5546875 -0.1939536 0.4082483), wk = 0.0034247 k( 286) = ( 0.5468750 -0.2074853 0.4082483), wk = 0.0034247 k( 287) = ( 0.5390625 -0.2210169 0.4082483), wk = 0.0034247 k( 288) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0034247 k( 289) = ( 0.5234375 -0.2480802 0.4082483), wk = 0.0034247 k( 290) = ( 0.5156250 -0.2616118 0.4082483), wk = 0.0034247 k( 291) = ( 0.5078125 -0.2751435 0.4082483), wk = 0.0034247 k( 292) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0034247 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 2) = ( 0.0116279 -0.0000000 0.0116279), wk = 0.0034247 k( 3) = ( 0.0232558 -0.0000000 0.0232558), wk = 0.0034247 k( 4) = ( 0.0348837 -0.0000000 0.0348837), wk = 0.0034247 k( 5) = ( 0.0465116 -0.0000000 0.0465116), wk = 0.0034247 k( 6) = ( 0.0581395 -0.0000000 0.0581395), wk = 0.0034247 k( 7) = ( 0.0697674 -0.0000000 0.0697674), wk = 0.0034247 k( 8) = ( 0.0813954 -0.0000000 0.0813953), wk = 0.0034247 k( 9) = ( 0.0930233 -0.0000000 0.0930233), wk = 0.0034247 k( 10) = ( 0.1046512 -0.0000000 0.1046512), wk = 0.0034247 k( 11) = ( 0.1162791 -0.0000000 0.1162791), wk = 0.0034247 k( 12) = ( 0.1279070 -0.0000000 0.1279070), wk = 0.0034247 k( 13) = ( 0.1395349 -0.0000000 0.1395349), wk = 0.0034247 k( 14) = ( 0.1511628 -0.0000000 0.1511628), wk = 0.0034247 k( 15) = ( 0.1627907 -0.0000000 0.1627907), wk = 0.0034247 k( 16) = ( 0.1744186 -0.0000000 0.1744186), wk = 0.0034247 k( 17) = ( 0.1860465 -0.0000000 0.1860465), wk = 0.0034247 k( 18) = ( 0.1976744 -0.0000000 0.1976744), wk = 0.0034247 k( 19) = ( 0.2093023 -0.0000000 0.2093023), wk = 0.0034247 k( 20) = ( 0.2209302 -0.0000000 0.2209302), wk = 0.0034247 k( 21) = ( 0.2325581 -0.0000000 0.2325581), wk = 0.0034247 k( 22) = ( 0.2441860 -0.0000000 0.2441860), wk = 0.0034247 k( 23) = ( 0.2558140 0.0000000 0.2558140), wk = 0.0034247 k( 24) = ( 0.2674419 0.0000000 0.2674419), wk = 0.0034247 k( 25) = ( 0.2790698 0.0000000 0.2790698), wk = 0.0034247 k( 26) = ( 0.2906977 0.0000000 0.2906977), wk = 0.0034247 k( 27) = ( 0.3023256 -0.0000000 0.3023256), wk = 0.0034247 k( 28) = ( 0.3139535 0.0000000 0.3139535), wk = 0.0034247 k( 29) = ( 0.3255814 -0.0000000 0.3255814), wk = 0.0034247 k( 30) = ( 0.3372093 -0.0000000 0.3372093), wk = 0.0034247 k( 31) = ( 0.3488372 0.0000000 0.3488372), wk = 0.0034247 k( 32) = ( 0.3604651 -0.0000000 0.3604651), wk = 0.0034247 k( 33) = ( 0.3720930 -0.0000000 0.3720930), wk = 0.0034247 k( 34) = ( 0.3837209 -0.0000000 0.3837209), wk = 0.0034247 k( 35) = ( 0.3953488 -0.0000000 0.3953488), wk = 0.0034247 k( 36) = ( 0.4069767 -0.0000000 0.4069767), wk = 0.0034247 k( 37) = ( 0.4186047 -0.0000000 0.4186047), wk = 0.0034247 k( 38) = ( 0.4302326 -0.0000000 0.4302326), wk = 0.0034247 k( 39) = ( 0.4418605 -0.0000000 0.4418605), wk = 0.0034247 k( 40) = ( 0.4534884 -0.0000000 0.4534884), wk = 0.0034247 k( 41) = ( 0.4651163 -0.0000000 0.4651163), wk = 0.0034247 k( 42) = ( 0.4767442 -0.0000000 0.4767442), wk = 0.0034247 k( 43) = ( 0.4883721 -0.0000000 0.4883721), wk = 0.0034247 k( 44) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034247 k( 45) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034247 k( 46) = ( 0.5000000 0.0113636 0.5113636), wk = 0.0034247 k( 47) = ( 0.5000000 0.0227273 0.5227273), wk = 0.0034247 k( 48) = ( 0.5000000 0.0340909 0.5340909), wk = 0.0034247 k( 49) = ( 0.5000000 0.0454546 0.5454545), wk = 0.0034247 k( 50) = ( 0.5000000 0.0568182 0.5568182), wk = 0.0034247 k( 51) = ( 0.5000000 0.0681818 0.5681818), wk = 0.0034247 k( 52) = ( 0.5000000 0.0795455 0.5795455), wk = 0.0034247 k( 53) = ( 0.5000000 0.0909091 0.5909091), wk = 0.0034247 k( 54) = ( 0.5000000 0.1022727 0.6022727), wk = 0.0034247 k( 55) = ( 0.5000000 0.1136364 0.6136364), wk = 0.0034247 k( 56) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0034247 k( 57) = ( 0.5000000 0.1363636 0.6363636), wk = 0.0034247 k( 58) = ( 0.5000000 0.1477273 0.6477273), wk = 0.0034247 k( 59) = ( 0.5000000 0.1590909 0.6590909), wk = 0.0034247 k( 60) = ( 0.5000000 0.1704546 0.6704545), wk = 0.0034247 k( 61) = ( 0.5000000 0.1818182 0.6818182), wk = 0.0034247 k( 62) = ( 0.5000000 0.1931818 0.6931818), wk = 0.0034247 k( 63) = ( 0.5000000 0.2045454 0.7045455), wk = 0.0034247 k( 64) = ( 0.5000000 0.2159091 0.7159091), wk = 0.0034247 k( 65) = ( 0.5000000 0.2272727 0.7272727), wk = 0.0034247 k( 66) = ( 0.5000000 0.2386364 0.7386364), wk = 0.0034247 k( 67) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034247 k( 68) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034247 k( 69) = ( 0.4921875 0.2578125 0.7500000), wk = 0.0034247 k( 70) = ( 0.4843750 0.2656250 0.7500000), wk = 0.0034247 k( 71) = ( 0.4765625 0.2734375 0.7500000), wk = 0.0034247 k( 72) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0034247 k( 73) = ( 0.4609375 0.2890625 0.7500000), wk = 0.0034247 k( 74) = ( 0.4531250 0.2968750 0.7500000), wk = 0.0034247 k( 75) = ( 0.4453125 0.3046875 0.7500000), wk = 0.0034247 k( 76) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0034247 k( 77) = ( 0.4296875 0.3203125 0.7500000), wk = 0.0034247 k( 78) = ( 0.4218750 0.3281250 0.7500000), wk = 0.0034247 k( 79) = ( 0.4140625 0.3359375 0.7500000), wk = 0.0034247 k( 80) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0034247 k( 81) = ( 0.3984375 0.3515625 0.7500000), wk = 0.0034247 k( 82) = ( 0.3906250 0.3593750 0.7500000), wk = 0.0034247 k( 83) = ( 0.3828125 0.3671875 0.7500000), wk = 0.0034247 k( 84) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0034247 k( 85) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0034247 k( 86) = ( 0.3668478 0.3668478 0.7336957), wk = 0.0034247 k( 87) = ( 0.3586956 0.3586957 0.7173913), wk = 0.0034247 k( 88) = ( 0.3505435 0.3505435 0.7010870), wk = 0.0034247 k( 89) = ( 0.3423913 0.3423913 0.6847826), wk = 0.0034247 k( 90) = ( 0.3342391 0.3342391 0.6684783), wk = 0.0034247 k( 91) = ( 0.3260870 0.3260870 0.6521739), wk = 0.0034247 k( 92) = ( 0.3179348 0.3179348 0.6358696), wk = 0.0034247 k( 93) = ( 0.3097826 0.3097826 0.6195652), wk = 0.0034247 k( 94) = ( 0.3016304 0.3016304 0.6032609), wk = 0.0034247 k( 95) = ( 0.2934783 0.2934783 0.5869565), wk = 0.0034247 k( 96) = ( 0.2853261 0.2853261 0.5706522), wk = 0.0034247 k( 97) = ( 0.2771739 0.2771739 0.5543478), wk = 0.0034247 k( 98) = ( 0.2690217 0.2690217 0.5380435), wk = 0.0034247 k( 99) = ( 0.2608696 0.2608696 0.5217391), wk = 0.0034247 k( 100) = ( 0.2527174 0.2527174 0.5054348), wk = 0.0034247 k( 101) = ( 0.2445652 0.2445652 0.4891304), wk = 0.0034247 k( 102) = ( 0.2364130 0.2364130 0.4728261), wk = 0.0034247 k( 103) = ( 0.2282609 0.2282609 0.4565217), wk = 0.0034247 k( 104) = ( 0.2201087 0.2201087 0.4402174), wk = 0.0034247 k( 105) = ( 0.2119565 0.2119565 0.4239130), wk = 0.0034247 k( 106) = ( 0.2038043 0.2038043 0.4076087), wk = 0.0034247 k( 107) = ( 0.1956522 0.1956522 0.3913044), wk = 0.0034247 k( 108) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0034247 k( 109) = ( 0.1793478 0.1793478 0.3586956), wk = 0.0034247 k( 110) = ( 0.1711957 0.1711957 0.3423913), wk = 0.0034247 k( 111) = ( 0.1630435 0.1630435 0.3260870), wk = 0.0034247 k( 112) = ( 0.1548913 0.1548913 0.3097826), wk = 0.0034247 k( 113) = ( 0.1467391 0.1467391 0.2934783), wk = 0.0034247 k( 114) = ( 0.1385870 0.1385870 0.2771739), wk = 0.0034247 k( 115) = ( 0.1304348 0.1304348 0.2608696), wk = 0.0034247 k( 116) = ( 0.1222826 0.1222826 0.2445652), wk = 0.0034247 k( 117) = ( 0.1141304 0.1141304 0.2282609), wk = 0.0034247 k( 118) = ( 0.1059783 0.1059783 0.2119565), wk = 0.0034247 k( 119) = ( 0.0978261 0.0978261 0.1956522), wk = 0.0034247 k( 120) = ( 0.0896739 0.0896739 0.1793478), wk = 0.0034247 k( 121) = ( 0.0815217 0.0815217 0.1630435), wk = 0.0034247 k( 122) = ( 0.0733696 0.0733696 0.1467391), wk = 0.0034247 k( 123) = ( 0.0652174 0.0652174 0.1304348), wk = 0.0034247 k( 124) = ( 0.0570652 0.0570652 0.1141304), wk = 0.0034247 k( 125) = ( 0.0489130 0.0489130 0.0978261), wk = 0.0034247 k( 126) = ( 0.0407609 0.0407609 0.0815217), wk = 0.0034247 k( 127) = ( 0.0326087 0.0326087 0.0652174), wk = 0.0034247 k( 128) = ( 0.0244565 0.0244565 0.0489130), wk = 0.0034247 k( 129) = ( 0.0163043 0.0163043 0.0326087), wk = 0.0034247 k( 130) = ( 0.0081522 0.0081522 0.0163043), wk = 0.0034247 k( 131) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 133) = ( 0.0131579 0.0131579 0.0131579), wk = 0.0034247 k( 134) = ( 0.0263158 0.0263158 0.0263158), wk = 0.0034247 k( 135) = ( 0.0394737 0.0394737 0.0394737), wk = 0.0034247 k( 136) = ( 0.0526316 0.0526316 0.0526316), wk = 0.0034247 k( 137) = ( 0.0657895 0.0657895 0.0657895), wk = 0.0034247 k( 138) = ( 0.0789474 0.0789474 0.0789474), wk = 0.0034247 k( 139) = ( 0.0921053 0.0921053 0.0921053), wk = 0.0034247 k( 140) = ( 0.1052632 0.1052632 0.1052632), wk = 0.0034247 k( 141) = ( 0.1184210 0.1184210 0.1184210), wk = 0.0034247 k( 142) = ( 0.1315790 0.1315790 0.1315790), wk = 0.0034247 k( 143) = ( 0.1447368 0.1447368 0.1447368), wk = 0.0034247 k( 144) = ( 0.1578947 0.1578947 0.1578947), wk = 0.0034247 k( 145) = ( 0.1710526 0.1710526 0.1710526), wk = 0.0034247 k( 146) = ( 0.1842105 0.1842105 0.1842105), wk = 0.0034247 k( 147) = ( 0.1973684 0.1973684 0.1973684), wk = 0.0034247 k( 148) = ( 0.2105263 0.2105263 0.2105263), wk = 0.0034247 k( 149) = ( 0.2236842 0.2236842 0.2236842), wk = 0.0034247 k( 150) = ( 0.2368421 0.2368421 0.2368421), wk = 0.0034247 k( 151) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034247 k( 152) = ( 0.2631579 0.2631579 0.2631579), wk = 0.0034247 k( 153) = ( 0.2763158 0.2763158 0.2763158), wk = 0.0034247 k( 154) = ( 0.2894737 0.2894737 0.2894737), wk = 0.0034247 k( 155) = ( 0.3026316 0.3026316 0.3026316), wk = 0.0034247 k( 156) = ( 0.3157895 0.3157895 0.3157895), wk = 0.0034247 k( 157) = ( 0.3289474 0.3289474 0.3289474), wk = 0.0034247 k( 158) = ( 0.3421053 0.3421053 0.3421053), wk = 0.0034247 k( 159) = ( 0.3552632 0.3552632 0.3552632), wk = 0.0034247 k( 160) = ( 0.3684211 0.3684211 0.3684211), wk = 0.0034247 k( 161) = ( 0.3815789 0.3815790 0.3815789), wk = 0.0034247 k( 162) = ( 0.3947368 0.3947368 0.3947368), wk = 0.0034247 k( 163) = ( 0.4078947 0.4078947 0.4078947), wk = 0.0034247 k( 164) = ( 0.4210526 0.4210526 0.4210526), wk = 0.0034247 k( 165) = ( 0.4342105 0.4342105 0.4342105), wk = 0.0034247 k( 166) = ( 0.4473684 0.4473684 0.4473684), wk = 0.0034247 k( 167) = ( 0.4605263 0.4605263 0.4605263), wk = 0.0034247 k( 168) = ( 0.4736842 0.4736842 0.4736842), wk = 0.0034247 k( 169) = ( 0.4868421 0.4868421 0.4868421), wk = 0.0034247 k( 170) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034247 k( 171) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034247 k( 172) = ( 0.5046296 0.4907407 0.5046296), wk = 0.0034247 k( 173) = ( 0.5092593 0.4814815 0.5092593), wk = 0.0034247 k( 174) = ( 0.5138889 0.4722222 0.5138889), wk = 0.0034247 k( 175) = ( 0.5185185 0.4629630 0.5185185), wk = 0.0034247 k( 176) = ( 0.5231482 0.4537037 0.5231482), wk = 0.0034247 k( 177) = ( 0.5277778 0.4444444 0.5277778), wk = 0.0034247 k( 178) = ( 0.5324074 0.4351852 0.5324074), wk = 0.0034247 k( 179) = ( 0.5370370 0.4259259 0.5370370), wk = 0.0034247 k( 180) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0034247 k( 181) = ( 0.5462963 0.4074074 0.5462963), wk = 0.0034247 k( 182) = ( 0.5509259 0.3981482 0.5509259), wk = 0.0034247 k( 183) = ( 0.5555556 0.3888889 0.5555556), wk = 0.0034247 k( 184) = ( 0.5601852 0.3796296 0.5601852), wk = 0.0034247 k( 185) = ( 0.5648148 0.3703704 0.5648148), wk = 0.0034247 k( 186) = ( 0.5694444 0.3611111 0.5694444), wk = 0.0034247 k( 187) = ( 0.5740741 0.3518519 0.5740741), wk = 0.0034247 k( 188) = ( 0.5787037 0.3425926 0.5787037), wk = 0.0034247 k( 189) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0034247 k( 190) = ( 0.5879630 0.3240741 0.5879630), wk = 0.0034247 k( 191) = ( 0.5925926 0.3148148 0.5925926), wk = 0.0034247 k( 192) = ( 0.5972222 0.3055556 0.5972222), wk = 0.0034247 k( 193) = ( 0.6018518 0.2962963 0.6018518), wk = 0.0034247 k( 194) = ( 0.6064815 0.2870370 0.6064815), wk = 0.0034247 k( 195) = ( 0.6111111 0.2777778 0.6111111), wk = 0.0034247 k( 196) = ( 0.6157407 0.2685185 0.6157407), wk = 0.0034247 k( 197) = ( 0.6203704 0.2592593 0.6203704), wk = 0.0034247 k( 198) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0034247 k( 199) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0034247 k( 200) = ( 0.6171875 0.2500000 0.6328125), wk = 0.0034247 k( 201) = ( 0.6093750 0.2500000 0.6406250), wk = 0.0034247 k( 202) = ( 0.6015625 0.2500000 0.6484375), wk = 0.0034247 k( 203) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0034247 k( 204) = ( 0.5859375 0.2500000 0.6640625), wk = 0.0034247 k( 205) = ( 0.5781250 0.2500000 0.6718750), wk = 0.0034247 k( 206) = ( 0.5703125 0.2500000 0.6796875), wk = 0.0034247 k( 207) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0034247 k( 208) = ( 0.5546875 0.2500000 0.6953125), wk = 0.0034247 k( 209) = ( 0.5468750 0.2500000 0.7031250), wk = 0.0034247 k( 210) = ( 0.5390625 0.2500000 0.7109375), wk = 0.0034247 k( 211) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0034247 k( 212) = ( 0.5234375 0.2500000 0.7265625), wk = 0.0034247 k( 213) = ( 0.5156250 0.2500000 0.7343750), wk = 0.0034247 k( 214) = ( 0.5078125 0.2500000 0.7421875), wk = 0.0034247 k( 215) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034247 k( 216) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034247 k( 217) = ( 0.5000000 0.2580645 0.7419355), wk = 0.0034247 k( 218) = ( 0.5000000 0.2661290 0.7338710), wk = 0.0034247 k( 219) = ( 0.5000000 0.2741936 0.7258064), wk = 0.0034247 k( 220) = ( 0.5000000 0.2822581 0.7177419), wk = 0.0034247 k( 221) = ( 0.5000000 0.2903226 0.7096774), wk = 0.0034247 k( 222) = ( 0.5000000 0.2983871 0.7016129), wk = 0.0034247 k( 223) = ( 0.5000000 0.3064516 0.6935484), wk = 0.0034247 k( 224) = ( 0.5000000 0.3145161 0.6854839), wk = 0.0034247 k( 225) = ( 0.5000000 0.3225807 0.6774193), wk = 0.0034247 k( 226) = ( 0.5000000 0.3306452 0.6693548), wk = 0.0034247 k( 227) = ( 0.5000000 0.3387097 0.6612903), wk = 0.0034247 k( 228) = ( 0.5000000 0.3467742 0.6532258), wk = 0.0034247 k( 229) = ( 0.5000000 0.3548387 0.6451613), wk = 0.0034247 k( 230) = ( 0.5000000 0.3629032 0.6370968), wk = 0.0034247 k( 231) = ( 0.5000000 0.3709677 0.6290323), wk = 0.0034247 k( 232) = ( 0.5000000 0.3790323 0.6209677), wk = 0.0034247 k( 233) = ( 0.5000000 0.3870968 0.6129032), wk = 0.0034247 k( 234) = ( 0.5000000 0.3951613 0.6048387), wk = 0.0034247 k( 235) = ( 0.5000000 0.4032258 0.5967742), wk = 0.0034247 k( 236) = ( 0.5000000 0.4112903 0.5887097), wk = 0.0034247 k( 237) = ( 0.5000000 0.4193548 0.5806452), wk = 0.0034247 k( 238) = ( 0.5000000 0.4274193 0.5725807), wk = 0.0034247 k( 239) = ( 0.5000000 0.4354839 0.5645161), wk = 0.0034247 k( 240) = ( 0.5000000 0.4435484 0.5564516), wk = 0.0034247 k( 241) = ( 0.5000000 0.4516129 0.5483871), wk = 0.0034247 k( 242) = ( 0.5000000 0.4596774 0.5403226), wk = 0.0034247 k( 243) = ( 0.5000000 0.4677419 0.5322581), wk = 0.0034247 k( 244) = ( 0.5000000 0.4758065 0.5241936), wk = 0.0034247 k( 245) = ( 0.5000000 0.4838710 0.5161290), wk = 0.0034247 k( 246) = ( 0.5000000 0.4919355 0.5080645), wk = 0.0034247 k( 247) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034247 k( 248) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034247 k( 249) = ( 0.4953704 0.4953704 0.5092593), wk = 0.0034247 k( 250) = ( 0.4907407 0.4907407 0.5185185), wk = 0.0034247 k( 251) = ( 0.4861111 0.4861111 0.5277778), wk = 0.0034247 k( 252) = ( 0.4814815 0.4814815 0.5370370), wk = 0.0034247 k( 253) = ( 0.4768519 0.4768519 0.5462963), wk = 0.0034247 k( 254) = ( 0.4722222 0.4722222 0.5555556), wk = 0.0034247 k( 255) = ( 0.4675926 0.4675926 0.5648148), wk = 0.0034247 k( 256) = ( 0.4629630 0.4629630 0.5740741), wk = 0.0034247 k( 257) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0034247 k( 258) = ( 0.4537037 0.4537037 0.5925926), wk = 0.0034247 k( 259) = ( 0.4490741 0.4490741 0.6018518), wk = 0.0034247 k( 260) = ( 0.4444444 0.4444444 0.6111111), wk = 0.0034247 k( 261) = ( 0.4398148 0.4398148 0.6203704), wk = 0.0034247 k( 262) = ( 0.4351852 0.4351852 0.6296296), wk = 0.0034247 k( 263) = ( 0.4305556 0.4305556 0.6388889), wk = 0.0034247 k( 264) = ( 0.4259259 0.4259259 0.6481482), wk = 0.0034247 k( 265) = ( 0.4212963 0.4212963 0.6574074), wk = 0.0034247 k( 266) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0034247 k( 267) = ( 0.4120370 0.4120370 0.6759259), wk = 0.0034247 k( 268) = ( 0.4074074 0.4074074 0.6851852), wk = 0.0034247 k( 269) = ( 0.4027778 0.4027778 0.6944444), wk = 0.0034247 k( 270) = ( 0.3981481 0.3981482 0.7037037), wk = 0.0034247 k( 271) = ( 0.3935185 0.3935185 0.7129630), wk = 0.0034247 k( 272) = ( 0.3888889 0.3888889 0.7222222), wk = 0.0034247 k( 273) = ( 0.3842593 0.3842593 0.7314815), wk = 0.0034247 k( 274) = ( 0.3796296 0.3796296 0.7407407), wk = 0.0034247 k( 275) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0034247 k( 276) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0034247 k( 277) = ( 0.6171875 0.2343750 0.6171875), wk = 0.0034247 k( 278) = ( 0.6093750 0.2187500 0.6093750), wk = 0.0034247 k( 279) = ( 0.6015625 0.2031250 0.6015625), wk = 0.0034247 k( 280) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0034247 k( 281) = ( 0.5859375 0.1718750 0.5859375), wk = 0.0034247 k( 282) = ( 0.5781250 0.1562500 0.5781250), wk = 0.0034247 k( 283) = ( 0.5703125 0.1406250 0.5703125), wk = 0.0034247 k( 284) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0034247 k( 285) = ( 0.5546875 0.1093750 0.5546875), wk = 0.0034247 k( 286) = ( 0.5468750 0.0937500 0.5468750), wk = 0.0034247 k( 287) = ( 0.5390625 0.0781250 0.5390625), wk = 0.0034247 k( 288) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0034247 k( 289) = ( 0.5234375 0.0468750 0.5234375), wk = 0.0034247 k( 290) = ( 0.5156250 0.0312500 0.5156250), wk = 0.0034247 k( 291) = ( 0.5078125 0.0156250 0.5078125), wk = 0.0034247 k( 292) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034247 Dense grid: 64767 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 48869 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 346, 32) NL pseudopotentials 0.16 Mb ( 173, 62) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1802) G-vector shells 0.00 Mb ( 471) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.68 Mb ( 346, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.06 Mb ( 62, 2, 32) The potential is recalculated from file : ./Na2Te.save/charge-density.dat Starting wfc are 28 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.7 secs Computing kpt #: 2 total cpu time spent up to now is 2.0 secs Computing kpt #: 3 total cpu time spent up to now is 2.2 secs Computing kpt #: 4 total cpu time spent up to now is 2.4 secs Computing kpt #: 5 total cpu time spent up to now is 2.6 secs Computing kpt #: 6 total cpu time spent up to now is 2.9 secs Computing kpt #: 7 total cpu time spent up to now is 3.1 secs Computing kpt #: 8 total cpu time spent up to now is 3.3 secs Computing kpt #: 9 total cpu time spent up to now is 3.5 secs Computing kpt #: 10 total cpu time spent up to now is 3.8 secs Computing kpt #: 11 total cpu time spent up to now is 4.0 secs Computing kpt #: 12 total cpu time spent up to now is 4.2 secs Computing kpt #: 13 total cpu time spent up to now is 4.5 secs Computing kpt #: 14 total cpu time spent up to now is 4.7 secs Computing kpt #: 15 total cpu time spent up to now is 5.0 secs Computing kpt #: 16 total cpu time spent up to now is 5.2 secs Computing kpt #: 17 total cpu time spent up to now is 5.5 secs Computing kpt #: 18 total cpu time spent up to now is 5.8 secs Computing kpt #: 19 total cpu time spent up to now is 6.0 secs Computing kpt #: 20 total cpu time spent up to now is 6.3 secs Computing kpt #: 21 total cpu time spent up to now is 6.5 secs Computing kpt #: 22 total cpu time spent up to now is 6.8 secs Computing kpt #: 23 total cpu time spent up to now is 7.0 secs Computing kpt #: 24 total cpu time spent up to now is 7.3 secs Computing kpt #: 25 total cpu time spent up to now is 7.6 secs Computing kpt #: 26 total cpu time spent up to now is 7.8 secs Computing kpt #: 27 total cpu time spent up to now is 8.1 secs Computing kpt #: 28 total cpu time spent up to now is 8.4 secs Computing kpt #: 29 total cpu time spent up to now is 8.6 secs Computing kpt #: 30 total cpu time spent up to now is 8.9 secs Computing kpt #: 31 total cpu time spent up to now is 9.2 secs Computing kpt #: 32 total cpu time spent up to now is 9.4 secs Computing kpt #: 33 total cpu time spent up to now is 9.7 secs Computing kpt #: 34 total cpu time spent up to now is 10.0 secs Computing kpt #: 35 total cpu time spent up to now is 10.3 secs Computing kpt #: 36 total cpu time spent up to now is 10.7 secs Computing kpt #: 37 total cpu time spent up to now is 11.0 secs Computing kpt #: 38 total cpu time spent up to now is 11.3 secs Computing kpt #: 39 total cpu time spent up to now is 11.6 secs Computing kpt #: 40 total cpu time spent up to now is 12.0 secs Computing kpt #: 41 total cpu time spent up to now is 12.4 secs Computing kpt #: 42 total cpu time spent up to now is 12.7 secs Computing kpt #: 43 total cpu time spent up to now is 13.1 secs Computing kpt #: 44 total cpu time spent up to now is 13.3 secs Computing kpt #: 45 total cpu time spent up to now is 13.6 secs Computing kpt #: 46 total cpu time spent up to now is 13.9 secs Computing kpt #: 47 total cpu time spent up to now is 14.2 secs Computing kpt #: 48 total cpu time spent up to now is 14.5 secs Computing kpt #: 49 total cpu time spent up to now is 14.7 secs Computing kpt #: 50 total cpu time spent up to now is 15.0 secs Computing kpt #: 51 total cpu time spent up to now is 15.2 secs Computing kpt #: 52 total cpu time spent up to now is 15.5 secs Computing kpt #: 53 total cpu time spent up to now is 15.7 secs Computing kpt #: 54 total cpu time spent up to now is 16.0 secs Computing kpt #: 55 total cpu time spent up to now is 16.2 secs Computing kpt #: 56 total cpu time spent up to now is 16.4 secs Computing kpt #: 57 total cpu time spent up to now is 16.7 secs Computing kpt #: 58 total cpu time spent up to now is 16.9 secs Computing kpt #: 59 total cpu time spent up to now is 17.2 secs Computing kpt #: 60 total cpu time spent up to now is 17.4 secs Computing kpt #: 61 total cpu time spent up to now is 17.6 secs Computing kpt #: 62 total cpu time spent up to now is 17.9 secs Computing kpt #: 63 total cpu time spent up to now is 18.1 secs Computing kpt #: 64 total cpu time spent up to now is 18.3 secs Computing kpt #: 65 total cpu time spent up to now is 18.5 secs Computing kpt #: 66 total cpu time spent up to now is 18.8 secs Computing kpt #: 67 total cpu time spent up to now is 19.0 secs Computing kpt #: 68 total cpu time spent up to now is 19.2 secs Computing kpt #: 69 total cpu time spent up to now is 19.5 secs Computing kpt #: 70 total cpu time spent up to now is 19.7 secs Computing kpt #: 71 total cpu time spent up to now is 19.9 secs Computing kpt #: 72 total cpu time spent up to now is 20.2 secs Computing kpt #: 73 total cpu time spent up to now is 20.4 secs Computing kpt #: 74 total cpu time spent up to now is 20.6 secs Computing kpt #: 75 total cpu time spent up to now is 20.9 secs Computing kpt #: 76 total cpu time spent up to now is 21.1 secs Computing kpt #: 77 total cpu time spent up to now is 21.3 secs Computing kpt #: 78 total cpu time spent up to now is 21.6 secs Computing kpt #: 79 total cpu time spent up to now is 21.8 secs Computing kpt #: 80 total cpu time spent up to now is 22.1 secs Computing kpt #: 81 total cpu time spent up to now is 22.3 secs Computing kpt #: 82 total cpu time spent up to now is 22.6 secs Computing kpt #: 83 total cpu time spent up to now is 22.8 secs Computing kpt #: 84 total cpu time spent up to now is 23.1 secs Computing kpt #: 85 total cpu time spent up to now is 23.3 secs Computing kpt #: 86 total cpu time spent up to now is 23.6 secs Computing kpt #: 87 total cpu time spent up to now is 23.8 secs Computing kpt #: 88 total cpu time spent up to now is 24.1 secs Computing kpt #: 89 total cpu time spent up to now is 24.3 secs Computing kpt #: 90 total cpu time spent up to now is 24.6 secs Computing kpt #: 91 total cpu time spent up to now is 24.8 secs Computing kpt #: 92 total cpu time spent up to now is 25.0 secs Computing kpt #: 93 total cpu time spent up to now is 25.3 secs Computing kpt #: 94 total cpu time spent up to now is 25.5 secs Computing kpt #: 95 total cpu time spent up to now is 25.8 secs Computing kpt #: 96 total cpu time spent up to now is 26.0 secs Computing kpt #: 97 total cpu time spent up to now is 26.3 secs Computing kpt #: 98 total cpu time spent up to now is 26.5 secs Computing kpt #: 99 total cpu time spent up to now is 26.8 secs Computing kpt #: 100 total cpu time spent up to now is 27.0 secs Computing kpt #: 101 total cpu time spent up to now is 27.3 secs Computing kpt #: 102 total cpu time spent up to now is 27.5 secs Computing kpt #: 103 total cpu time spent up to now is 27.8 secs Computing kpt #: 104 total cpu time spent up to now is 28.0 secs Computing kpt #: 105 total cpu time spent up to now is 28.3 secs Computing kpt #: 106 total cpu time spent up to now is 28.5 secs Computing kpt #: 107 total cpu time spent up to now is 28.8 secs Computing kpt #: 108 total cpu time spent up to now is 29.0 secs Computing kpt #: 109 total cpu time spent up to now is 29.3 secs Computing kpt #: 110 total cpu time spent up to now is 29.5 secs Computing kpt #: 111 total cpu time spent up to now is 29.8 secs Computing kpt #: 112 total cpu time spent up to now is 30.0 secs Computing kpt #: 113 total cpu time spent up to now is 30.2 secs Computing kpt #: 114 total cpu time spent up to now is 30.5 secs Computing kpt #: 115 total cpu time spent up to now is 30.7 secs Computing kpt #: 116 total cpu time spent up to now is 31.0 secs Computing kpt #: 117 total cpu time spent up to now is 31.2 secs Computing kpt #: 118 total cpu time spent up to now is 31.5 secs Computing kpt #: 119 total cpu time spent up to now is 31.7 secs Computing kpt #: 120 total cpu time spent up to now is 31.9 secs Computing kpt #: 121 total cpu time spent up to now is 32.2 secs Computing kpt #: 122 total cpu time spent up to now is 32.4 secs Computing kpt #: 123 total cpu time spent up to now is 32.6 secs Computing kpt #: 124 total cpu time spent up to now is 32.9 secs Computing kpt #: 125 total cpu time spent up to now is 33.1 secs Computing kpt #: 126 total cpu time spent up to now is 33.3 secs Computing kpt #: 127 total cpu time spent up to now is 33.5 secs Computing kpt #: 128 total cpu time spent up to now is 33.7 secs Computing kpt #: 129 total cpu time spent up to now is 34.0 secs Computing kpt #: 130 total cpu time spent up to now is 34.2 secs Computing kpt #: 131 total cpu time spent up to now is 34.4 secs Computing kpt #: 132 total cpu time spent up to now is 34.6 secs Computing kpt #: 133 total cpu time spent up to now is 34.9 secs Computing kpt #: 134 total cpu time spent up to now is 35.1 secs Computing kpt #: 135 total cpu time spent up to now is 35.3 secs Computing kpt #: 136 total cpu time spent up to now is 35.5 secs Computing kpt #: 137 total cpu time spent up to now is 35.7 secs Computing kpt #: 138 total cpu time spent up to now is 36.0 secs Computing kpt #: 139 total cpu time spent up to now is 36.2 secs Computing kpt #: 140 total cpu time spent up to now is 36.4 secs Computing kpt #: 141 total cpu time spent up to now is 36.7 secs Computing kpt #: 142 total cpu time spent up to now is 36.9 secs Computing kpt #: 143 total cpu time spent up to now is 37.1 secs Computing kpt #: 144 total cpu time spent up to now is 37.4 secs Computing kpt #: 145 total cpu time spent up to now is 37.6 secs Computing kpt #: 146 total cpu time spent up to now is 37.9 secs Computing kpt #: 147 total cpu time spent up to now is 38.1 secs Computing kpt #: 148 total cpu time spent up to now is 38.3 secs Computing kpt #: 149 total cpu time spent up to now is 38.6 secs Computing kpt #: 150 total cpu time spent up to now is 38.8 secs Computing kpt #: 151 total cpu time spent up to now is 39.1 secs Computing kpt #: 152 total cpu time spent up to now is 39.3 secs Computing kpt #: 153 total cpu time spent up to now is 39.5 secs Computing kpt #: 154 total cpu time spent up to now is 39.8 secs Computing kpt #: 155 total cpu time spent up to now is 40.0 secs Computing kpt #: 156 total cpu time spent up to now is 40.3 secs Computing kpt #: 157 total cpu time spent up to now is 40.5 secs Computing kpt #: 158 total cpu time spent up to now is 40.7 secs Computing kpt #: 159 total cpu time spent up to now is 41.0 secs Computing kpt #: 160 total cpu time spent up to now is 41.2 secs Computing kpt #: 161 total cpu time spent up to now is 41.5 secs Computing kpt #: 162 total cpu time spent up to now is 41.7 secs Computing kpt #: 163 total cpu time spent up to now is 41.9 secs Computing kpt #: 164 total cpu time spent up to now is 42.2 secs Computing kpt #: 165 total cpu time spent up to now is 42.4 secs Computing kpt #: 166 total cpu time spent up to now is 42.7 secs Computing kpt #: 167 total cpu time spent up to now is 42.9 secs Computing kpt #: 168 total cpu time spent up to now is 43.1 secs Computing kpt #: 169 total cpu time spent up to now is 43.3 secs Computing kpt #: 170 total cpu time spent up to now is 43.6 secs Computing kpt #: 171 total cpu time spent up to now is 43.8 secs Computing kpt #: 172 total cpu time spent up to now is 44.0 secs Computing kpt #: 173 total cpu time spent up to now is 44.3 secs Computing kpt #: 174 total cpu time spent up to now is 44.5 secs Computing kpt #: 175 total cpu time spent up to now is 44.7 secs Computing kpt #: 176 total cpu time spent up to now is 45.0 secs Computing kpt #: 177 total cpu time spent up to now is 45.2 secs Computing kpt #: 178 total cpu time spent up to now is 45.5 secs Computing kpt #: 179 total cpu time spent up to now is 45.7 secs Computing kpt #: 180 total cpu time spent up to now is 45.9 secs Computing kpt #: 181 total cpu time spent up to now is 46.2 secs Computing kpt #: 182 total cpu time spent up to now is 46.4 secs Computing kpt #: 183 total cpu time spent up to now is 46.7 secs Computing kpt #: 184 total cpu time spent up to now is 46.9 secs Computing kpt #: 185 total cpu time spent up to now is 47.2 secs Computing kpt #: 186 total cpu time spent up to now is 47.4 secs Computing kpt #: 187 total cpu time spent up to now is 47.7 secs Computing kpt #: 188 total cpu time spent up to now is 47.9 secs Computing kpt #: 189 total cpu time spent up to now is 48.1 secs Computing kpt #: 190 total cpu time spent up to now is 48.4 secs Computing kpt #: 191 total cpu time spent up to now is 48.6 secs Computing kpt #: 192 total cpu time spent up to now is 48.9 secs Computing kpt #: 193 total cpu time spent up to now is 49.1 secs Computing kpt #: 194 total cpu time spent up to now is 49.4 secs Computing kpt #: 195 total cpu time spent up to now is 49.6 secs Computing kpt #: 196 total cpu time spent up to now is 49.9 secs Computing kpt #: 197 total cpu time spent up to now is 50.1 secs Computing kpt #: 198 total cpu time spent up to now is 50.4 secs Computing kpt #: 199 total cpu time spent up to now is 50.6 secs Computing kpt #: 200 total cpu time spent up to now is 50.9 secs Computing kpt #: 201 total cpu time spent up to now is 51.1 secs Computing kpt #: 202 total cpu time spent up to now is 51.4 secs Computing kpt #: 203 total cpu time spent up to now is 51.6 secs Computing kpt #: 204 total cpu time spent up to now is 51.9 secs Computing kpt #: 205 total cpu time spent up to now is 52.1 secs Computing kpt #: 206 total cpu time spent up to now is 52.3 secs Computing kpt #: 207 total cpu time spent up to now is 52.6 secs Computing kpt #: 208 total cpu time spent up to now is 52.8 secs Computing kpt #: 209 total cpu time spent up to now is 53.0 secs Computing kpt #: 210 total cpu time spent up to now is 53.3 secs Computing kpt #: 211 total cpu time spent up to now is 53.5 secs Computing kpt #: 212 total cpu time spent up to now is 53.8 secs Computing kpt #: 213 total cpu time spent up to now is 54.0 secs Computing kpt #: 214 total cpu time spent up to now is 54.2 secs Computing kpt #: 215 total cpu time spent up to now is 54.4 secs Computing kpt #: 216 total cpu time spent up to now is 54.7 secs Computing kpt #: 217 total cpu time spent up to now is 54.9 secs Computing kpt #: 218 total cpu time spent up to now is 55.1 secs Computing kpt #: 219 total cpu time spent up to now is 55.4 secs Computing kpt #: 220 total cpu time spent up to now is 55.6 secs Computing kpt #: 221 total cpu time spent up to now is 55.8 secs Computing kpt #: 222 total cpu time spent up to now is 56.1 secs Computing kpt #: 223 total cpu time spent up to now is 56.3 secs Computing kpt #: 224 total cpu time spent up to now is 56.5 secs Computing kpt #: 225 total cpu time spent up to now is 56.8 secs Computing kpt #: 226 total cpu time spent up to now is 57.0 secs Computing kpt #: 227 total cpu time spent up to now is 57.3 secs Computing kpt #: 228 total cpu time spent up to now is 57.5 secs Computing kpt #: 229 total cpu time spent up to now is 57.8 secs Computing kpt #: 230 total cpu time spent up to now is 58.0 secs Computing kpt #: 231 total cpu time spent up to now is 58.2 secs Computing kpt #: 232 total cpu time spent up to now is 58.5 secs Computing kpt #: 233 total cpu time spent up to now is 58.7 secs Computing kpt #: 234 total cpu time spent up to now is 59.0 secs Computing kpt #: 235 total cpu time spent up to now is 59.2 secs Computing kpt #: 236 total cpu time spent up to now is 59.5 secs Computing kpt #: 237 total cpu time spent up to now is 59.7 secs Computing kpt #: 238 total cpu time spent up to now is 59.9 secs Computing kpt #: 239 total cpu time spent up to now is 60.2 secs Computing kpt #: 240 total cpu time spent up to now is 60.4 secs Computing kpt #: 241 total cpu time spent up to now is 60.7 secs Computing kpt #: 242 total cpu time spent up to now is 60.9 secs Computing kpt #: 243 total cpu time spent up to now is 61.2 secs Computing kpt #: 244 total cpu time spent up to now is 61.4 secs Computing kpt #: 245 total cpu time spent up to now is 61.6 secs Computing kpt #: 246 total cpu time spent up to now is 61.8 secs Computing kpt #: 247 total cpu time spent up to now is 62.1 secs Computing kpt #: 248 total cpu time spent up to now is 62.3 secs Computing kpt #: 249 total cpu time spent up to now is 62.5 secs Computing kpt #: 250 total cpu time spent up to now is 62.7 secs Computing kpt #: 251 total cpu time spent up to now is 63.0 secs Computing kpt #: 252 total cpu time spent up to now is 63.2 secs Computing kpt #: 253 total cpu time spent up to now is 63.5 secs Computing kpt #: 254 total cpu time spent up to now is 63.7 secs Computing kpt #: 255 total cpu time spent up to now is 64.0 secs Computing kpt #: 256 total cpu time spent up to now is 64.2 secs Computing kpt #: 257 total cpu time spent up to now is 64.4 secs Computing kpt #: 258 total cpu time spent up to now is 64.7 secs Computing kpt #: 259 total cpu time spent up to now is 64.9 secs Computing kpt #: 260 total cpu time spent up to now is 65.2 secs Computing kpt #: 261 total cpu time spent up to now is 65.4 secs Computing kpt #: 262 total cpu time spent up to now is 65.7 secs Computing kpt #: 263 total cpu time spent up to now is 65.9 secs Computing kpt #: 264 total cpu time spent up to now is 66.2 secs Computing kpt #: 265 total cpu time spent up to now is 66.4 secs Computing kpt #: 266 total cpu time spent up to now is 66.6 secs Computing kpt #: 267 total cpu time spent up to now is 66.9 secs Computing kpt #: 268 total cpu time spent up to now is 67.2 secs Computing kpt #: 269 total cpu time spent up to now is 67.4 secs Computing kpt #: 270 total cpu time spent up to now is 67.6 secs Computing kpt #: 271 total cpu time spent up to now is 67.9 secs Computing kpt #: 272 total cpu time spent up to now is 68.1 secs Computing kpt #: 273 total cpu time spent up to now is 68.4 secs Computing kpt #: 274 total cpu time spent up to now is 68.6 secs Computing kpt #: 275 total cpu time spent up to now is 68.9 secs Computing kpt #: 276 total cpu time spent up to now is 69.1 secs Computing kpt #: 277 total cpu time spent up to now is 69.4 secs Computing kpt #: 278 total cpu time spent up to now is 69.6 secs Computing kpt #: 279 total cpu time spent up to now is 69.9 secs Computing kpt #: 280 total cpu time spent up to now is 70.1 secs Computing kpt #: 281 total cpu time spent up to now is 70.4 secs Computing kpt #: 282 total cpu time spent up to now is 70.7 secs Computing kpt #: 283 total cpu time spent up to now is 70.9 secs Computing kpt #: 284 total cpu time spent up to now is 71.2 secs Computing kpt #: 285 total cpu time spent up to now is 71.4 secs Computing kpt #: 286 total cpu time spent up to now is 71.7 secs Computing kpt #: 287 total cpu time spent up to now is 72.0 secs Computing kpt #: 288 total cpu time spent up to now is 72.3 secs Computing kpt #: 289 total cpu time spent up to now is 72.6 secs Computing kpt #: 290 total cpu time spent up to now is 72.9 secs Computing kpt #: 291 total cpu time spent up to now is 73.1 secs Computing kpt #: 292 total cpu time spent up to now is 73.4 secs ethr = 4.17E-08, avg # of iterations = 13.4 total cpu time spent up to now is 73.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6183 PWs) bands (ev): -49.4228 -49.4228 -49.4203 -49.4203 -21.4772 -21.4772 -21.4588 -21.4588 -21.2991 -21.2991 -21.2991 -21.2991 -21.2802 -21.2802 -21.2802 -21.2802 -7.4788 -7.4788 1.1390 1.1390 1.8953 1.8953 1.8953 1.8953 3.6973 3.6973 7.3547 7.3547 7.3547 7.3547 7.3607 7.3607 k = 0.0116-0.0067 0.0095 ( 6142 PWs) bands (ev): -49.4228 -49.4228 -49.4203 -49.4203 -21.4772 -21.4772 -21.4586 -21.4586 -21.2991 -21.2991 -21.2991 -21.2991 -21.2800 -21.2800 -21.2800 -21.2800 -7.4784 -7.4784 1.1372 1.1372 1.8909 1.8909 1.8943 1.8943 3.7045 3.7045 7.3519 7.3519 7.3569 7.3569 7.3621 7.3621 k = 0.0233-0.0134 0.0190 ( 6130 PWs) bands (ev): -49.4228 -49.4228 -49.4203 -49.4203 -21.4771 -21.4771 -21.4586 -21.4586 -21.2991 -21.2991 -21.2989 -21.2989 -21.2801 -21.2801 -21.2800 -21.2800 -7.4773 -7.4773 1.1318 1.1318 1.8779 1.8779 1.8912 1.8912 3.7260 3.7260 7.3409 7.3409 7.3638 7.3638 7.3691 7.3691 k = 0.0349-0.0201 0.0285 ( 6110 PWs) bands (ev): -49.4227 -49.4227 -49.4203 -49.4203 -21.4770 -21.4770 -21.4586 -21.4586 -21.2991 -21.2991 -21.2988 -21.2988 -21.2802 -21.2802 -21.2799 -21.2799 -7.4754 -7.4754 1.1227 1.1227 1.8571 1.8571 1.8861 1.8861 3.7609 3.7609 7.3221 7.3221 7.3751 7.3751 7.3815 7.3815 k = 0.0465-0.0269 0.0380 ( 6102 PWs) bands (ev): -49.4227 -49.4227 -49.4203 -49.4203 -21.4769 -21.4769 -21.4587 -21.4587 -21.2991 -21.2991 -21.2986 -21.2986 -21.2803 -21.2803 -21.2799 -21.2799 -7.4728 -7.4728 1.1099 1.1099 1.8297 1.8297 1.8790 1.8790 3.8081 3.8081 7.2962 7.2962 7.3910 7.3910 7.3990 7.3990 k = 0.0581-0.0336 0.0475 ( 6106 PWs) bands (ev): -49.4227 -49.4227 -49.4203 -49.4203 -21.4768 -21.4768 -21.4588 -21.4588 -21.2991 -21.2991 -21.2984 -21.2984 -21.2806 -21.2806 -21.2799 -21.2799 -7.4695 -7.4695 1.0935 1.0935 1.7968 1.7968 1.8699 1.8699 3.8662 3.8662 7.2639 7.2639 7.4112 7.4112 7.4215 7.4215 k = 0.0698-0.0403 0.0570 ( 6098 PWs) bands (ev): -49.4227 -49.4227 -49.4203 -49.4203 -21.4767 -21.4767 -21.4589 -21.4589 -21.2991 -21.2991 -21.2982 -21.2982 -21.2808 -21.2808 -21.2799 -21.2799 -7.4655 -7.4655 1.0734 1.0734 1.7600 1.7600 1.8590 1.8590 3.9338 3.9338 7.2259 7.2259 7.4359 7.4359 7.4487 7.4487 k = 0.0814-0.0470 0.0665 ( 6098 PWs) bands (ev): -49.4227 -49.4227 -49.4203 -49.4203 -21.4766 -21.4766 -21.4590 -21.4590 -21.2991 -21.2991 -21.2980 -21.2980 -21.2811 -21.2811 -21.2798 -21.2798 -7.4608 -7.4608 1.0497 1.0497 1.7204 1.7204 1.8464 1.8464 4.0095 4.0095 7.1829 7.1829 7.4647 7.4647 7.4806 7.4806 k = 0.0930-0.0537 0.0760 ( 6098 PWs) bands (ev): -49.4227 -49.4227 -49.4203 -49.4203 -21.4765 -21.4765 -21.4592 -21.4592 -21.2992 -21.2992 -21.2977 -21.2977 -21.2814 -21.2814 -21.2798 -21.2798 -7.4555 -7.4555 1.0225 1.0225 1.6794 1.6794 1.8322 1.8322 4.0918 4.0918 7.1356 7.1356 7.4977 7.4977 7.5170 7.5170 k = 0.1047-0.0604 0.0854 ( 6090 PWs) bands (ev): -49.4227 -49.4227 -49.4204 -49.4204 -21.4764 -21.4764 -21.4593 -21.4593 -21.2992 -21.2992 -21.2974 -21.2974 -21.2817 -21.2817 -21.2797 -21.2797 -7.4495 -7.4495 0.9917 0.9917 1.6377 1.6377 1.8165 1.8165 4.1795 4.1795 7.0848 7.0848 7.5347 7.5347 7.5578 7.5578 k = 0.1163-0.0671 0.0949 ( 6102 PWs) bands (ev): -49.4227 -49.4227 -49.4204 -49.4204 -21.4763 -21.4763 -21.4595 -21.4595 -21.2993 -21.2993 -21.2971 -21.2971 -21.2822 -21.2822 -21.2797 -21.2797 -7.4429 -7.4429 0.9577 0.9577 1.5961 1.5961 1.7993 1.7993 4.2713 4.2713 7.0310 7.0310 7.5755 7.5755 7.6028 7.6028 k = 0.1279-0.0738 0.1044 ( 6102 PWs) bands (ev): -49.4226 -49.4226 -49.4204 -49.4204 -21.4762 -21.4762 -21.4597 -21.4597 -21.2994 -21.2994 -21.2967 -21.2967 -21.2826 -21.2826 -21.2796 -21.2796 -7.4357 -7.4357 0.9208 0.9208 1.5554 1.5554 1.7810 1.7810 4.3660 4.3660 6.9750 6.9750 7.6200 7.6200 7.6518 7.6518 k = 0.1395-0.0806 0.1139 ( 6094 PWs) bands (ev): -49.4226 -49.4226 -49.4204 -49.4204 -21.4760 -21.4760 -21.4599 -21.4599 -21.2995 -21.2995 -21.2963 -21.2963 -21.2830 -21.2830 -21.2795 -21.2795 -7.4280 -7.4280 0.8811 0.8811 1.5157 1.5157 1.7615 1.7615 4.4626 4.4626 6.9173 6.9173 7.6678 7.6678 7.7047 7.7047 k = 0.1512-0.0873 0.1234 ( 6102 PWs) bands (ev): -49.4226 -49.4226 -49.4204 -49.4204 -21.4759 -21.4759 -21.4601 -21.4601 -21.2996 -21.2996 -21.2959 -21.2959 -21.2836 -21.2836 -21.2795 -21.2795 -7.4197 -7.4197 0.8391 0.8391 1.4774 1.4774 1.7411 1.7411 4.5596 4.5596 6.8584 6.8584 7.7178 7.7178 7.7613 7.7613 k = 0.1628-0.0940 0.1329 ( 6102 PWs) bands (ev): -49.4226 -49.4226 -49.4205 -49.4205 -21.4757 -21.4757 -21.4604 -21.4604 -21.2997 -21.2997 -21.2953 -21.2953 -21.2841 -21.2841 -21.2794 -21.2794 -7.4110 -7.4110 0.7953 0.7953 1.4405 1.4405 1.7198 1.7198 4.6559 4.6559 6.7989 6.7989 7.7266 7.7266 7.7849 7.7849 k = 0.1744-0.1007 0.1424 ( 6102 PWs) bands (ev): -49.4226 -49.4226 -49.4205 -49.4205 -21.4756 -21.4756 -21.4606 -21.4606 -21.2998 -21.2998 -21.2949 -21.2949 -21.2846 -21.2846 -21.2794 -21.2794 -7.4019 -7.4019 0.7500 0.7500 1.4051 1.4051 1.6980 1.6980 4.7500 4.7500 6.7390 6.7390 7.6323 7.6323 7.8369 7.8369 k = 0.1860-0.1074 0.1519 ( 6094 PWs) bands (ev): -49.4225 -49.4225 -49.4205 -49.4205 -21.4754 -21.4754 -21.4609 -21.4609 -21.2999 -21.2999 -21.2943 -21.2943 -21.2851 -21.2851 -21.2793 -21.2793 -7.3923 -7.3923 0.7037 0.7037 1.3712 1.3712 1.6755 1.6755 4.8402 4.8402 6.6793 6.6793 7.5424 7.5424 7.8974 7.8974 k = 0.1977-0.1141 0.1614 ( 6118 PWs) bands (ev): -49.4225 -49.4225 -49.4206 -49.4206 -21.4753 -21.4753 -21.4612 -21.4612 -21.3002 -21.3002 -21.2939 -21.2939 -21.2858 -21.2858 -21.2792 -21.2792 -7.3825 -7.3825 0.6568 0.6568 1.3387 1.3387 1.6528 1.6528 4.9248 4.9248 6.6199 6.6199 7.4638 7.4638 7.9614 7.9614 k = 0.2093-0.1208 0.1709 ( 6118 PWs) bands (ev): -49.4225 -49.4225 -49.4206 -49.4206 -21.4751 -21.4751 -21.4615 -21.4615 -21.3002 -21.3002 -21.2933 -21.2933 -21.2864 -21.2864 -21.2792 -21.2792 -7.3723 -7.3723 0.6097 0.6097 1.3075 1.3075 1.6297 1.6297 5.0018 5.0018 6.5612 6.5612 7.3989 7.3989 8.0283 8.0283 k = 0.2209-0.1276 0.1804 ( 6122 PWs) bands (ev): -49.4224 -49.4224 -49.4206 -49.4206 -21.4750 -21.4750 -21.4617 -21.4617 -21.3004 -21.3004 -21.2929 -21.2929 -21.2869 -21.2869 -21.2791 -21.2791 -7.3619 -7.3619 0.5628 0.5628 1.2776 1.2776 1.6066 1.6066 5.0690 5.0690 6.5035 6.5035 7.3497 7.3497 8.0979 8.0979 k = 0.2326-0.1343 0.1899 ( 6122 PWs) bands (ev): -49.4224 -49.4224 -49.4206 -49.4206 -21.4748 -21.4748 -21.4620 -21.4620 -21.3005 -21.3005 -21.2924 -21.2924 -21.2875 -21.2875 -21.2789 -21.2789 -7.3514 -7.3514 0.5163 0.5163 1.2488 1.2488 1.5835 1.5835 5.1247 5.1247 6.4470 6.4470 7.3183 7.3183 8.1700 8.1700 k = 0.2442-0.1410 0.1994 ( 6122 PWs) bands (ev): -49.4224 -49.4224 -49.4207 -49.4207 -21.4746 -21.4746 -21.4623 -21.4623 -21.3006 -21.3006 -21.2918 -21.2918 -21.2881 -21.2881 -21.2788 -21.2788 -7.3407 -7.3407 0.4706 0.4706 1.2213 1.2213 1.5605 1.5605 5.1671 5.1671 6.3919 6.3919 7.3062 7.3062 8.2444 8.2444 k = 0.2558-0.1477 0.2089 ( 6102 PWs) bands (ev): -49.4223 -49.4223 -49.4207 -49.4207 -21.4744 -21.4744 -21.4626 -21.4626 -21.3007 -21.3007 -21.2912 -21.2912 -21.2886 -21.2886 -21.2787 -21.2787 -7.3299 -7.3299 0.4258 0.4258 1.1948 1.1948 1.5378 1.5378 5.1953 5.1953 6.3383 6.3383 7.3144 7.3144 8.3211 8.3211 k = 0.2674-0.1544 0.2184 ( 6102 PWs) bands (ev): -49.4223 -49.4223 -49.4207 -49.4207 -21.4743 -21.4743 -21.4629 -21.4629 -21.3009 -21.3009 -21.2906 -21.2906 -21.2891 -21.2891 -21.2787 -21.2787 -7.3191 -7.3191 0.3823 0.3823 1.1695 1.1695 1.5154 1.5154 5.2092 5.2092 6.2864 6.2864 7.3428 7.3428 8.3997 8.3997 k = 0.2791-0.1611 0.2279 ( 6102 PWs) bands (ev): -49.4223 -49.4223 -49.4207 -49.4207 -21.4741 -21.4741 -21.4631 -21.4631 -21.3010 -21.3010 -21.2901 -21.2901 -21.2897 -21.2897 -21.2786 -21.2786 -7.3083 -7.3083 0.3401 0.3401 1.1452 1.1452 1.4936 1.4936 5.2097 5.2097 6.2364 6.2364 7.3906 7.3906 8.4803 8.4803 k = 0.2907-0.1678 0.2374 ( 6106 PWs) bands (ev): -49.4223 -49.4223 -49.4208 -49.4208 -21.4739 -21.4739 -21.4635 -21.4635 -21.3011 -21.3011 -21.2903 -21.2903 -21.2895 -21.2895 -21.2785 -21.2785 -7.2977 -7.2977 0.2995 0.2995 1.1221 1.1221 1.4723 1.4723 5.1983 5.1983 6.1884 6.1884 7.4561 7.4561 8.5625 8.5625 k = 0.3023-0.1745 0.2468 ( 6114 PWs) bands (ev): -49.4222 -49.4222 -49.4208 -49.4208 -21.4739 -21.4739 -21.4638 -21.4638 -21.3013 -21.3013 -21.2908 -21.2908 -21.2890 -21.2890 -21.2784 -21.2784 -7.2872 -7.2872 0.2606 0.2606 1.1000 1.1000 1.4516 1.4516 5.1770 5.1770 6.1424 6.1424 7.5370 7.5370 8.6464 8.6464 k = 0.3140-0.1813 0.2563 ( 6114 PWs) bands (ev): -49.4222 -49.4222 -49.4208 -49.4208 -21.4737 -21.4737 -21.4640 -21.4640 -21.3014 -21.3014 -21.2914 -21.2914 -21.2885 -21.2885 -21.2783 -21.2783 -7.2769 -7.2769 0.2234 0.2234 1.0790 1.0790 1.4318 1.4318 5.1480 5.1480 6.0987 6.0987 7.6310 7.6310 8.7317 8.7317 k = 0.3256-0.1880 0.2658 ( 6114 PWs) bands (ev): -49.4222 -49.4222 -49.4209 -49.4209 -21.4736 -21.4736 -21.4643 -21.4643 -21.3015 -21.3015 -21.2919 -21.2919 -21.2880 -21.2880 -21.2782 -21.2782 -7.2669 -7.2669 0.1882 0.1882 1.0591 1.0591 1.4127 1.4127 5.1134 5.1134 6.0572 6.0572 7.7359 7.7359 8.8182 8.8182 k = 0.3372-0.1947 0.2753 ( 6106 PWs) bands (ev): -49.4221 -49.4221 -49.4209 -49.4209 -21.4735 -21.4735 -21.4645 -21.4645 -21.3016 -21.3016 -21.2923 -21.2923 -21.2875 -21.2875 -21.2781 -21.2781 -7.2572 -7.2572 0.1549 0.1549 1.0404 1.0404 1.3946 1.3946 5.0751 5.0751 6.0181 6.0181 7.8493 7.8493 8.9057 8.9057 k = 0.3488-0.2014 0.2848 ( 6134 PWs) bands (ev): -49.4221 -49.4221 -49.4209 -49.4209 -21.4734 -21.4734 -21.4649 -21.4649 -21.3018 -21.3018 -21.2928 -21.2928 -21.2871 -21.2871 -21.2781 -21.2781 -7.2480 -7.2480 0.1237 0.1237 1.0228 1.0228 1.3774 1.3774 5.0348 5.0348 5.9814 5.9814 7.9692 7.9692 8.9940 8.9940 k = 0.3605-0.2081 0.2943 ( 6134 PWs) bands (ev): -49.4221 -49.4221 -49.4210 -49.4210 -21.4733 -21.4733 -21.4651 -21.4651 -21.3019 -21.3019 -21.2933 -21.2933 -21.2867 -21.2867 -21.2780 -21.2780 -7.2391 -7.2391 0.0946 0.0946 1.0065 1.0065 1.3612 1.3612 4.9938 4.9938 5.9473 5.9473 8.0939 8.0939 9.0827 9.0827 k = 0.3721-0.2148 0.3038 ( 6142 PWs) bands (ev): -49.4221 -49.4221 -49.4210 -49.4210 -21.4732 -21.4732 -21.4654 -21.4654 -21.3021 -21.3021 -21.2937 -21.2937 -21.2862 -21.2862 -21.2780 -21.2780 -7.2308 -7.2308 0.0677 0.0677 0.9913 0.9913 1.3462 1.3462 4.9531 4.9531 5.9156 5.9156 8.2216 8.2216 9.1716 9.1716 k = 0.3837-0.2215 0.3133 ( 6142 PWs) bands (ev): -49.4220 -49.4220 -49.4210 -49.4210 -21.4731 -21.4731 -21.4656 -21.4656 -21.3022 -21.3022 -21.2941 -21.2941 -21.2858 -21.2858 -21.2779 -21.2779 -7.2230 -7.2230 0.0430 0.0430 0.9773 0.9773 1.3323 1.3323 4.9138 4.9138 5.8866 5.8866 8.3506 8.3506 9.2602 9.2602 k = 0.3953-0.2283 0.3228 ( 6150 PWs) bands (ev): -49.4220 -49.4220 -49.4210 -49.4210 -21.4731 -21.4731 -21.4658 -21.4658 -21.3023 -21.3023 -21.2944 -21.2944 -21.2855 -21.2855 -21.2779 -21.2779 -7.2158 -7.2158 0.0205 0.0205 0.9647 0.9647 1.3195 1.3195 4.8766 4.8766 5.8602 5.8602 8.4793 8.4793 9.3479 9.3479 k = 0.4070-0.2350 0.3323 ( 6150 PWs) bands (ev): -49.4220 -49.4220 -49.4211 -49.4211 -21.4730 -21.4730 -21.4660 -21.4660 -21.3023 -21.3023 -21.2947 -21.2947 -21.2852 -21.2852 -21.2778 -21.2778 -7.2092 -7.2092 0.0003 0.0003 0.9533 0.9533 1.3081 1.3081 4.8420 4.8420 5.8365 5.8365 8.6057 8.6057 9.4341 9.4341 k = 0.4186-0.2417 0.3418 ( 6134 PWs) bands (ev): -49.4220 -49.4220 -49.4211 -49.4211 -21.4729 -21.4729 -21.4661 -21.4661 -21.3024 -21.3024 -21.2950 -21.2950 -21.2848 -21.2848 -21.2777 -21.2777 -7.2033 -7.2033 -0.0175 -0.0175 0.9431 0.9431 1.2978 1.2978 4.8105 4.8105 5.8155 5.8155 8.7280 8.7280 9.5179 9.5179 k = 0.4302-0.2484 0.3513 ( 6114 PWs) bands (ev): -49.4220 -49.4220 -49.4211 -49.4211 -21.4727 -21.4727 -21.4663 -21.4663 -21.3023 -21.3023 -21.2952 -21.2952 -21.2845 -21.2845 -21.2777 -21.2777 -7.1981 -7.1981 -0.0331 -0.0331 0.9343 0.9343 1.2889 1.2889 4.7826 4.7826 5.7972 5.7972 8.8436 8.8436 9.5981 9.5981 k = 0.4419-0.2551 0.3608 ( 6114 PWs) bands (ev): -49.4219 -49.4219 -49.4211 -49.4211 -21.4727 -21.4727 -21.4664 -21.4664 -21.3024 -21.3024 -21.2954 -21.2954 -21.2842 -21.2842 -21.2777 -21.2777 -7.1936 -7.1936 -0.0462 -0.0462 0.9269 0.9269 1.2813 1.2813 4.7585 4.7585 5.7817 5.7817 8.9499 8.9499 9.6732 9.6732 k = 0.4535-0.2618 0.3703 ( 6118 PWs) bands (ev): -49.4219 -49.4219 -49.4211 -49.4211 -21.4726 -21.4726 -21.4665 -21.4665 -21.3024 -21.3024 -21.2956 -21.2956 -21.2840 -21.2840 -21.2777 -21.2777 -7.1900 -7.1900 -0.0570 -0.0570 0.9207 0.9207 1.2751 1.2751 4.7384 4.7384 5.7690 5.7690 9.0439 9.0439 9.7411 9.7411 k = 0.4651-0.2685 0.3798 ( 6118 PWs) bands (ev): -49.4219 -49.4219 -49.4211 -49.4211 -21.4726 -21.4726 -21.4666 -21.4666 -21.3025 -21.3025 -21.2957 -21.2957 -21.2839 -21.2839 -21.2776 -21.2776 -7.1871 -7.1871 -0.0654 -0.0654 0.9159 0.9159 1.2702 1.2702 4.7227 4.7227 5.7591 5.7591 9.1221 9.1221 9.7993 9.7993 k = 0.4767-0.2752 0.3893 ( 6098 PWs) bands (ev): -49.4219 -49.4219 -49.4211 -49.4211 -21.4725 -21.4725 -21.4667 -21.4667 -21.3024 -21.3024 -21.2958 -21.2958 -21.2836 -21.2836 -21.2776 -21.2776 -7.1850 -7.1850 -0.0714 -0.0714 0.9125 0.9125 1.2667 1.2667 4.7113 4.7113 5.7521 5.7521 9.1811 9.1811 9.8445 9.8445 k = 0.4884-0.2820 0.3988 ( 6074 PWs) bands (ev): -49.4219 -49.4219 -49.4211 -49.4211 -21.4724 -21.4724 -21.4666 -21.4666 -21.3024 -21.3024 -21.2957 -21.2957 -21.2836 -21.2836 -21.2775 -21.2775 -7.1837 -7.1837 -0.0750 -0.0750 0.9105 0.9105 1.2646 1.2646 4.7045 4.7045 5.7478 5.7478 9.2179 9.2179 9.8734 9.8734 k = 0.5000-0.2887 0.4082 ( 6074 PWs) bands (ev): -49.4219 -49.4219 -49.4211 -49.4211 -21.4724 -21.4724 -21.4666 -21.4666 -21.3024 -21.3024 -21.2957 -21.2957 -21.2835 -21.2835 -21.2775 -21.2775 -7.1833 -7.1833 -0.0762 -0.0762 0.9098 0.9098 1.2639 1.2639 4.7022 4.7022 5.7464 5.7464 9.2305 9.2305 9.8834 9.8834 k = 0.5000-0.2887 0.4082 ( 6074 PWs) bands (ev): -49.4219 -49.4219 -49.4211 -49.4211 -21.4724 -21.4724 -21.4666 -21.4666 -21.3024 -21.3024 -21.2957 -21.2957 -21.2835 -21.2835 -21.2775 -21.2775 -7.1833 -7.1833 -0.0762 -0.0762 0.9098 0.9098 1.2639 1.2639 4.7022 4.7022 5.7464 5.7464 9.2305 9.2305 9.8834 9.8834 k = 0.5000-0.2756 0.4175 ( 6076 PWs) bands (ev): -49.4219 -49.4219 -49.4211 -49.4211 -21.4724 -21.4724 -21.4666 -21.4666 -21.3024 -21.3024 -21.2957 -21.2957 -21.2835 -21.2835 -21.2776 -21.2776 -7.1833 -7.1833 -0.0754 -0.0754 0.9087 0.9087 1.2625 1.2625 4.7059 4.7059 5.7504 5.7504 9.2242 9.2242 9.8712 9.8712 k = 0.5000-0.2624 0.4268 ( 6086 PWs) bands (ev): -49.4219 -49.4219 -49.4211 -49.4211 -21.4724 -21.4724 -21.4667 -21.4667 -21.3024 -21.3024 -21.2958 -21.2958 -21.2835 -21.2835 -21.2777 -21.2777 -7.1833 -7.1833 -0.0728 -0.0728 0.9057 0.9057 1.2582 1.2582 4.7169 4.7169 5.7623 5.7623 9.2055 9.2055 9.8251 9.8251 k = 0.5000-0.2493 0.4361 ( 6104 PWs) bands (ev): -49.4219 -49.4219 -49.4211 -49.4211 -21.4724 -21.4724 -21.4667 -21.4667 -21.3024 -21.3024 -21.2959 -21.2959 -21.2836 -21.2836 -21.2777 -21.2777 -7.1833 -7.1833 -0.0684 -0.0684 0.9006 0.9006 1.2513 1.2513 4.7352 4.7352 5.7820 5.7820 9.1741 9.1741 9.7377 9.7377 k = 0.5000-0.2362 0.4454 ( 6108 PWs) bands (ev): -49.4219 -49.4219 -49.4211 -49.4211 -21.4724 -21.4724 -21.4668 -21.4668 -21.3023 -21.3023 -21.2959 -21.2959 -21.2836 -21.2836 -21.2778 -21.2778 -7.1832 -7.1832 -0.0624 -0.0624 0.8935 0.8935 1.2419 1.2419 4.7606 4.7606 5.8095 5.8095 9.1300 9.1300 9.6201 9.6201 k = 0.5000-0.2231 0.4546 ( 6104 PWs) bands (ev): -49.4219 -49.4219 -49.4211 -49.4211 -21.4723 -21.4723 -21.4668 -21.4668 -21.3022 -21.3022 -21.2959 -21.2959 -21.2836 -21.2836 -21.2779 -21.2779 -7.1832 -7.1832 -0.0547 -0.0547 0.8845 0.8845 1.2302 1.2302 4.7929 4.7929 5.8445 5.8445 9.0730 9.0730 9.4855 9.4855 k = 0.5000-0.2099 0.4639 ( 6100 PWs) bands (ev): -49.4219 -49.4219 -49.4211 -49.4211 -21.4722 -21.4722 -21.4669 -21.4669 -21.3021 -21.3021 -21.2959 -21.2959 -21.2836 -21.2836 -21.2780 -21.2780 -7.1831 -7.1831 -0.0455 -0.0455 0.8736 0.8736 1.2165 1.2165 4.8319 4.8319 5.8869 5.8869 9.0027 9.0027 9.3423 9.3423 k = 0.5000-0.1968 0.4732 ( 6104 PWs) bands (ev): -49.4219 -49.4219 -49.4211 -49.4211 -21.4721 -21.4721 -21.4669 -21.4669 -21.3019 -21.3019 -21.2960 -21.2960 -21.2836 -21.2836 -21.2782 -21.2782 -7.1830 -7.1830 -0.0346 -0.0346 0.8610 0.8610 1.2012 1.2012 4.8773 4.8773 5.9363 5.9363 8.9187 8.9187 9.1968 9.1968 k = 0.5000-0.1837 0.4825 ( 6096 PWs) bands (ev): -49.4218 -49.4218 -49.4212 -49.4212 -21.4720 -21.4720 -21.4670 -21.4670 -21.3017 -21.3017 -21.2960 -21.2960 -21.2835 -21.2835 -21.2784 -21.2784 -7.1830 -7.1830 -0.0223 -0.0223 0.8467 0.8467 1.1846 1.1846 4.9286 4.9286 5.9925 5.9925 8.8201 8.8201 9.0538 9.0538 k = 0.5000-0.1706 0.4918 ( 6100 PWs) bands (ev): -49.4218 -49.4218 -49.4212 -49.4212 -21.4719 -21.4719 -21.4671 -21.4671 -21.3015 -21.3015 -21.2961 -21.2961 -21.2835 -21.2835 -21.2786 -21.2786 -7.1829 -7.1829 -0.0087 -0.0087 0.8308 0.8308 1.1672 1.1672 4.9855 4.9855 6.0552 6.0552 8.7063 8.7063 8.9169 8.9169 k = 0.5000-0.1575 0.5010 ( 6096 PWs) bands (ev): -49.4218 -49.4218 -49.4212 -49.4212 -21.4717 -21.4717 -21.4672 -21.4672 -21.3013 -21.3013 -21.2961 -21.2961 -21.2834 -21.2834 -21.2788 -21.2788 -7.1828 -7.1828 0.0062 0.0062 0.8135 0.8135 1.1494 1.1494 5.0476 5.0476 6.1241 6.1241 8.5792 8.5792 8.7872 8.7872 k = 0.5000-0.1443 0.5103 ( 6098 PWs) bands (ev): -49.4218 -49.4218 -49.4212 -49.4212 -21.4715 -21.4715 -21.4674 -21.4674 -21.3011 -21.3011 -21.2962 -21.2962 -21.2834 -21.2834 -21.2791 -21.2791 -7.1827 -7.1827 0.0223 0.0223 0.7949 0.7949 1.1316 1.1316 5.1141 5.1141 6.1989 6.1989 8.4428 8.4428 8.6627 8.6627 k = 0.5000-0.1312 0.5196 ( 6096 PWs) bands (ev): -49.4218 -49.4218 -49.4212 -49.4212 -21.4714 -21.4714 -21.4675 -21.4675 -21.3008 -21.3008 -21.2963 -21.2963 -21.2833 -21.2833 -21.2793 -21.2793 -7.1826 -7.1826 0.0392 0.0392 0.7752 0.7752 1.1141 1.1141 5.1845 5.1845 6.2791 6.2791 8.3023 8.3023 8.5408 8.5408 k = 0.5000-0.1181 0.5289 ( 6096 PWs) bands (ev): -49.4217 -49.4217 -49.4213 -49.4213 -21.4712 -21.4712 -21.4676 -21.4676 -21.3006 -21.3006 -21.2964 -21.2964 -21.2832 -21.2832 -21.2796 -21.2796 -7.1826 -7.1826 0.0569 0.0569 0.7547 0.7547 1.0975 1.0975 5.2579 5.2579 6.3645 6.3645 8.1617 8.1617 8.4193 8.4193 k = 0.5000-0.1050 0.5381 ( 6102 PWs) bands (ev): -49.4217 -49.4217 -49.4213 -49.4213 -21.4710 -21.4710 -21.4678 -21.4678 -21.3003 -21.3003 -21.2965 -21.2965 -21.2831 -21.2831 -21.2799 -21.2799 -7.1825 -7.1825 0.0749 0.0749 0.7338 0.7338 1.0818 1.0818 5.3333 5.3333 6.4548 6.4548 8.0240 8.0240 8.2975 8.2975 k = 0.5000-0.0919 0.5474 ( 6102 PWs) bands (ev): -49.4217 -49.4217 -49.4213 -49.4213 -21.4708 -21.4708 -21.4680 -21.4680 -21.3000 -21.3000 -21.2967 -21.2967 -21.2831 -21.2831 -21.2802 -21.2802 -7.1824 -7.1824 0.0931 0.0931 0.7127 0.7127 1.0676 1.0676 5.4095 5.4095 6.5494 6.5494 7.8916 7.8916 8.1751 8.1751 k = 0.5000-0.0787 0.5567 ( 6102 PWs) bands (ev): -49.4217 -49.4217 -49.4213 -49.4213 -21.4706 -21.4706 -21.4682 -21.4682 -21.2997 -21.2997 -21.2968 -21.2968 -21.2829 -21.2829 -21.2805 -21.2805 -7.1823 -7.1823 0.1109 0.1109 0.6921 0.6921 1.0548 1.0548 5.4849 5.4849 6.6482 6.6482 7.7668 7.7668 8.0522 8.0522 k = 0.5000-0.0656 0.5660 ( 6094 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4704 -21.4704 -21.4683 -21.4683 -21.2995 -21.2995 -21.2969 -21.2969 -21.2828 -21.2828 -21.2807 -21.2807 -7.1823 -7.1823 0.1278 0.1278 0.6726 0.6726 1.0438 1.0438 5.5574 5.5574 6.7507 6.7507 7.6522 7.6522 7.9292 7.9292 k = 0.5000-0.0525 0.5753 ( 6084 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4702 -21.4702 -21.4685 -21.4685 -21.2992 -21.2992 -21.2971 -21.2971 -21.2826 -21.2826 -21.2810 -21.2810 -7.1822 -7.1822 0.1432 0.1432 0.6549 0.6549 1.0347 1.0347 5.6243 5.6243 6.8565 6.8565 7.5505 7.5505 7.8065 7.8065 k = 0.5000-0.0394 0.5845 ( 6090 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4700 -21.4700 -21.4687 -21.4687 -21.2989 -21.2989 -21.2973 -21.2973 -21.2825 -21.2825 -21.2812 -21.2812 -7.1822 -7.1822 0.1564 0.1564 0.6398 0.6398 1.0275 1.0275 5.6824 5.6824 6.9649 6.9649 7.4652 7.4652 7.6849 7.6849 k = 0.5000-0.0262 0.5938 ( 6094 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4698 -21.4698 -21.4688 -21.4688 -21.2987 -21.2987 -21.2974 -21.2974 -21.2823 -21.2823 -21.2815 -21.2815 -7.1822 -7.1822 0.1666 0.1666 0.6281 0.6281 1.0223 1.0223 5.7280 5.7280 7.0749 7.0749 7.4002 7.4002 7.5654 7.5654 k = 0.5000-0.0131 0.6031 ( 6080 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4696 -21.4696 -21.4690 -21.4690 -21.2985 -21.2985 -21.2975 -21.2975 -21.2821 -21.2821 -21.2817 -21.2817 -7.1821 -7.1821 0.1731 0.1731 0.6208 0.6208 1.0192 1.0192 5.7574 5.7574 7.1825 7.1825 7.3591 7.3591 7.4521 7.4521 k = 0.5000-0.0000 0.6124 ( 6080 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4696 -21.4696 -21.4690 -21.4690 -21.2984 -21.2984 -21.2976 -21.2976 -21.2819 -21.2819 -21.2819 -21.2819 -7.1821 -7.1821 0.1753 0.1753 0.6182 0.6182 1.0182 1.0182 5.7675 5.7675 7.2522 7.2522 7.3449 7.3449 7.3807 7.3807 k = 0.5000-0.0000 0.6124 ( 6080 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4696 -21.4696 -21.4690 -21.4690 -21.2984 -21.2984 -21.2976 -21.2976 -21.2819 -21.2819 -21.2819 -21.2819 -7.1821 -7.1821 0.1753 0.1753 0.6182 0.6182 1.0182 1.0182 5.7675 5.7675 7.2522 7.2522 7.3449 7.3449 7.3807 7.3807 k = 0.4922 0.0135 0.6124 ( 6080 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4696 -21.4696 -21.4690 -21.4690 -21.2985 -21.2985 -21.2976 -21.2976 -21.2820 -21.2820 -21.2817 -21.2817 -7.1822 -7.1822 0.1742 0.1742 0.6189 0.6189 1.0201 1.0201 5.7632 5.7632 7.1952 7.1952 7.3647 7.3647 7.4270 7.4270 k = 0.4844 0.0271 0.6124 ( 6090 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4697 -21.4697 -21.4689 -21.4689 -21.2986 -21.2986 -21.2975 -21.2975 -21.2822 -21.2822 -21.2817 -21.2817 -7.1825 -7.1825 0.1709 0.1709 0.6205 0.6205 1.0261 1.0261 5.7500 5.7500 7.1045 7.1045 7.4113 7.4113 7.4992 7.4992 k = 0.4766 0.0406 0.6124 ( 6092 PWs) bands (ev): -49.4215 -49.4215 -49.4214 -49.4214 -21.4698 -21.4698 -21.4688 -21.4688 -21.2987 -21.2987 -21.2974 -21.2974 -21.2823 -21.2823 -21.2815 -21.2815 -7.1829 -7.1829 0.1660 0.1660 0.6222 0.6222 1.0362 1.0362 5.7279 5.7279 7.0185 7.0185 7.4656 7.4656 7.5781 7.5781 k = 0.4688 0.0541 0.6124 ( 6098 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4699 -21.4699 -21.4688 -21.4688 -21.2988 -21.2988 -21.2973 -21.2973 -21.2824 -21.2824 -21.2814 -21.2814 -7.1833 -7.1833 0.1597 0.1597 0.6236 0.6236 1.0501 1.0501 5.6974 5.6974 6.9417 6.9417 7.5269 7.5269 7.6595 7.6595 k = 0.4609 0.0677 0.6124 ( 6093 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4700 -21.4700 -21.4686 -21.4686 -21.2989 -21.2989 -21.2972 -21.2972 -21.2825 -21.2825 -21.2813 -21.2813 -7.1839 -7.1839 0.1527 0.1527 0.6243 0.6243 1.0675 1.0675 5.6597 5.6597 6.8748 6.8748 7.5950 7.5950 7.7418 7.7418 k = 0.4531 0.0812 0.6124 ( 6103 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4701 -21.4701 -21.4686 -21.4686 -21.2990 -21.2990 -21.2971 -21.2971 -21.2827 -21.2827 -21.2812 -21.2812 -7.1845 -7.1845 0.1451 0.1451 0.6241 0.6241 1.0876 1.0876 5.6162 5.6162 6.8176 6.8176 7.6697 7.6697 7.8240 7.8240 k = 0.4453 0.0947 0.6124 ( 6105 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4702 -21.4702 -21.4685 -21.4685 -21.2991 -21.2991 -21.2970 -21.2970 -21.2828 -21.2828 -21.2812 -21.2812 -7.1851 -7.1851 0.1375 0.1375 0.6232 0.6232 1.1096 1.1096 5.5690 5.5690 6.7693 6.7693 7.7502 7.7502 7.9054 7.9054 k = 0.4375 0.1083 0.6124 ( 6111 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4703 -21.4703 -21.4684 -21.4684 -21.2992 -21.2992 -21.2969 -21.2969 -21.2829 -21.2829 -21.2811 -21.2811 -7.1858 -7.1858 0.1300 0.1300 0.6216 0.6216 1.1326 1.1326 5.5201 5.5201 6.7292 6.7292 7.8356 7.8356 7.9854 7.9854 k = 0.4297 0.1218 0.6124 ( 6101 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4703 -21.4703 -21.4683 -21.4683 -21.2993 -21.2993 -21.2967 -21.2967 -21.2830 -21.2830 -21.2810 -21.2810 -7.1864 -7.1864 0.1230 0.1230 0.6197 0.6197 1.1557 1.1557 5.4715 5.4715 6.6961 6.6961 7.9244 7.9244 8.0638 8.0638 k = 0.4219 0.1353 0.6124 ( 6104 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4704 -21.4704 -21.4683 -21.4683 -21.2993 -21.2993 -21.2967 -21.2967 -21.2830 -21.2830 -21.2810 -21.2810 -7.1870 -7.1870 0.1165 0.1165 0.6175 0.6175 1.1778 1.1778 5.4254 5.4254 6.6691 6.6691 8.0143 8.0143 8.1412 8.1412 k = 0.4141 0.1488 0.6124 ( 6097 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4704 -21.4704 -21.4682 -21.4682 -21.2994 -21.2994 -21.2966 -21.2966 -21.2831 -21.2831 -21.2809 -21.2809 -7.1875 -7.1875 0.1108 0.1108 0.6154 0.6154 1.1982 1.1982 5.3833 5.3833 6.6476 6.6476 8.1008 8.1008 8.2202 8.2202 k = 0.4062 0.1624 0.6124 ( 6105 PWs) bands (ev): -49.4217 -49.4217 -49.4213 -49.4213 -21.4705 -21.4705 -21.4682 -21.4682 -21.2994 -21.2994 -21.2965 -21.2965 -21.2832 -21.2832 -21.2809 -21.2809 -7.1879 -7.1879 0.1060 0.1060 0.6134 0.6134 1.2160 1.2160 5.3468 5.3468 6.6307 6.6307 8.1766 8.1766 8.3059 8.3059 k = 0.3984 0.1759 0.6124 ( 6105 PWs) bands (ev): -49.4217 -49.4217 -49.4213 -49.4213 -21.4705 -21.4705 -21.4681 -21.4681 -21.2995 -21.2995 -21.2965 -21.2965 -21.2832 -21.2832 -21.2809 -21.2809 -7.1883 -7.1883 0.1022 0.1022 0.6117 0.6117 1.2307 1.2307 5.3171 5.3171 6.6181 6.6181 8.2359 8.2359 8.4018 8.4018 k = 0.3906 0.1894 0.6124 ( 6100 PWs) bands (ev): -49.4217 -49.4217 -49.4213 -49.4213 -21.4705 -21.4705 -21.4681 -21.4681 -21.2995 -21.2995 -21.2964 -21.2964 -21.2832 -21.2832 -21.2809 -21.2809 -7.1885 -7.1885 0.0994 0.0994 0.6104 0.6104 1.2415 1.2415 5.2952 5.2952 6.6093 6.6093 8.2775 8.2775 8.5067 8.5067 k = 0.3828 0.2030 0.6124 ( 6094 PWs) bands (ev): -49.4217 -49.4217 -49.4213 -49.4213 -21.4705 -21.4705 -21.4681 -21.4681 -21.2994 -21.2994 -21.2964 -21.2964 -21.2832 -21.2832 -21.2808 -21.2808 -7.1887 -7.1887 0.0977 0.0977 0.6096 0.6096 1.2482 1.2482 5.2818 5.2818 6.6041 6.6041 8.3023 8.3023 8.6172 8.6172 k = 0.3750 0.2165 0.6124 ( 6118 PWs) bands (ev): -49.4217 -49.4217 -49.4213 -49.4213 -21.4706 -21.4706 -21.4681 -21.4681 -21.2995 -21.2995 -21.2965 -21.2965 -21.2833 -21.2833 -21.2809 -21.2809 -7.1887 -7.1887 0.0971 0.0971 0.6094 0.6094 1.2505 1.2505 5.2773 5.2773 6.6024 6.6024 8.3106 8.3106 8.7123 8.7123 k = 0.3750 0.2165 0.6124 ( 6118 PWs) bands (ev): -49.4217 -49.4217 -49.4213 -49.4213 -21.4706 -21.4706 -21.4681 -21.4681 -21.2995 -21.2995 -21.2965 -21.2965 -21.2833 -21.2833 -21.2809 -21.2809 -7.1887 -7.1887 0.0971 0.0971 0.6094 0.6094 1.2505 1.2505 5.2773 5.2773 6.6024 6.6024 8.3106 8.3106 8.7123 8.7123 k = 0.3668 0.2118 0.5991 ( 6094 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4702 -21.4702 -21.4683 -21.4683 -21.2991 -21.2991 -21.2965 -21.2965 -21.2832 -21.2832 -21.2813 -21.2813 -7.1904 -7.1904 0.1121 0.1121 0.5863 0.5863 1.2631 1.2631 5.3320 5.3320 6.6741 6.6741 8.2312 8.2312 8.6368 8.6368 k = 0.3587 0.2071 0.5857 ( 6093 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4700 -21.4700 -21.4684 -21.4684 -21.2987 -21.2987 -21.2965 -21.2965 -21.2831 -21.2831 -21.2817 -21.2817 -7.1924 -7.1924 0.1250 0.1250 0.5682 0.5682 1.2769 1.2769 5.3877 5.3877 6.7335 6.7335 8.1521 8.1521 8.5560 8.5560 k = 0.3505 0.2024 0.5724 ( 6091 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4697 -21.4697 -21.4686 -21.4686 -21.2983 -21.2983 -21.2966 -21.2966 -21.2830 -21.2830 -21.2821 -21.2821 -7.1947 -7.1947 0.1350 0.1350 0.5561 0.5561 1.2918 1.2918 5.4444 5.4444 6.7770 6.7770 8.0735 8.0735 8.4760 8.4760 k = 0.3424 0.1977 0.5591 ( 6103 PWs) bands (ev): -49.4216 -49.4216 -49.4215 -49.4215 -21.4695 -21.4695 -21.4689 -21.4689 -21.2979 -21.2979 -21.2967 -21.2967 -21.2830 -21.2830 -21.2826 -21.2826 -7.1974 -7.1974 0.1416 0.1416 0.5509 0.5509 1.3076 1.3076 5.5022 5.5022 6.8024 6.8024 7.9955 7.9955 8.3990 8.3990 k = 0.3342 0.1930 0.5458 ( 6111 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4694 -21.4694 -21.4689 -21.4689 -21.2975 -21.2975 -21.2966 -21.2966 -21.2832 -21.2832 -21.2828 -21.2828 -7.2005 -7.2005 0.1449 0.1449 0.5528 0.5528 1.3243 1.3243 5.5610 5.5610 6.8089 6.8089 7.9184 7.9184 8.3254 8.3254 k = 0.3261 0.1883 0.5325 ( 6109 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4695 -21.4695 -21.4687 -21.4687 -21.2973 -21.2973 -21.2964 -21.2964 -21.2837 -21.2837 -21.2828 -21.2828 -7.2040 -7.2040 0.1451 0.1451 0.5617 0.5617 1.3416 1.3416 5.6206 5.6206 6.7976 6.7976 7.8427 7.8427 8.2558 8.2558 k = 0.3179 0.1836 0.5192 ( 6097 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4697 -21.4697 -21.4684 -21.4684 -21.2973 -21.2973 -21.2961 -21.2961 -21.2841 -21.2841 -21.2827 -21.2827 -7.2080 -7.2080 0.1430 0.1430 0.5770 0.5770 1.3596 1.3596 5.6810 5.6810 6.7709 6.7709 7.7687 7.7687 8.1904 8.1904 k = 0.3098 0.1789 0.5059 ( 6095 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4699 -21.4699 -21.4681 -21.4681 -21.2973 -21.2973 -21.2956 -21.2956 -21.2846 -21.2846 -21.2826 -21.2826 -7.2123 -7.2123 0.1397 0.1397 0.5976 0.5976 1.3780 1.3780 5.7418 5.7418 6.7317 6.7317 7.6969 7.6969 8.1294 8.1294 k = 0.3016 0.1741 0.4926 ( 6107 PWs) bands (ev): -49.4217 -49.4217 -49.4214 -49.4214 -21.4701 -21.4701 -21.4678 -21.4678 -21.2973 -21.2973 -21.2952 -21.2952 -21.2852 -21.2852 -21.2826 -21.2826 -7.2172 -7.2172 0.1361 0.1361 0.6228 0.6228 1.3968 1.3968 5.8023 5.8023 6.6835 6.6835 7.6276 7.6276 8.0729 8.0729 k = 0.2935 0.1694 0.4792 ( 6105 PWs) bands (ev): -49.4217 -49.4217 -49.4213 -49.4213 -21.4704 -21.4704 -21.4674 -21.4674 -21.2974 -21.2974 -21.2946 -21.2946 -21.2857 -21.2857 -21.2825 -21.2825 -7.2224 -7.2224 0.1333 0.1333 0.6515 0.6515 1.4158 1.4158 5.8616 5.8616 6.6296 6.6296 7.5609 7.5609 8.0212 8.0212 k = 0.2853 0.1647 0.4659 ( 6111 PWs) bands (ev): -49.4217 -49.4217 -49.4213 -49.4213 -21.4706 -21.4706 -21.4671 -21.4671 -21.2975 -21.2975 -21.2941 -21.2941 -21.2863 -21.2863 -21.2824 -21.2824 -7.2282 -7.2282 0.1319 0.1319 0.6830 0.6830 1.4351 1.4351 5.9178 5.9178 6.5738 6.5738 7.4973 7.4973 7.9743 7.9743 k = 0.2772 0.1600 0.4526 ( 6119 PWs) bands (ev): -49.4218 -49.4218 -49.4212 -49.4212 -21.4709 -21.4709 -21.4668 -21.4668 -21.2976 -21.2976 -21.2936 -21.2936 -21.2869 -21.2869 -21.2823 -21.2823 -7.2344 -7.2344 0.1326 0.1326 0.7168 0.7168 1.4545 1.4545 5.9676 5.9676 6.5211 6.5211 7.4368 7.4368 7.9324 7.9324 k = 0.2690 0.1553 0.4393 ( 6119 PWs) bands (ev): -49.4218 -49.4218 -49.4212 -49.4212 -21.4712 -21.4712 -21.4665 -21.4665 -21.2976 -21.2976 -21.2930 -21.2930 -21.2874 -21.2874 -21.2823 -21.2823 -7.2411 -7.2411 0.1358 0.1358 0.7522 0.7522 1.4740 1.4740 6.0051 6.0051 6.4784 6.4784 7.3798 7.3798 7.8956 7.8956 k = 0.2609 0.1506 0.4260 ( 6119 PWs) bands (ev): -49.4219 -49.4219 -49.4212 -49.4212 -21.4714 -21.4714 -21.4661 -21.4661 -21.2977 -21.2977 -21.2925 -21.2925 -21.2880 -21.2880 -21.2822 -21.2822 -7.2481 -7.2481 0.1418 0.1418 0.7890 0.7890 1.4935 1.4935 6.0212 6.0212 6.4557 6.4557 7.3262 7.3262 7.8640 7.8640 k = 0.2527 0.1459 0.4127 ( 6109 PWs) bands (ev): -49.4219 -49.4219 -49.4211 -49.4211 -21.4717 -21.4717 -21.4657 -21.4657 -21.2978 -21.2978 -21.2918 -21.2918 -21.2886 -21.2886 -21.2820 -21.2820 -7.2557 -7.2557 0.1509 0.1509 0.8267 0.8267 1.5129 1.5129 6.0086 6.0086 6.4608 6.4608 7.2764 7.2764 7.8376 7.8376 k = 0.2446 0.1412 0.3994 ( 6113 PWs) bands (ev): -49.4219 -49.4219 -49.4211 -49.4211 -21.4720 -21.4720 -21.4653 -21.4653 -21.2979 -21.2979 -21.2913 -21.2913 -21.2891 -21.2891 -21.2819 -21.2819 -7.2636 -7.2636 0.1633 0.1633 0.8650 0.8650 1.5321 1.5321 5.9690 5.9690 6.4926 6.4926 7.2304 7.2304 7.8166 7.8166 k = 0.2364 0.1365 0.3861 ( 6105 PWs) bands (ev): -49.4220 -49.4220 -49.4210 -49.4210 -21.4722 -21.4722 -21.4650 -21.4650 -21.2979 -21.2979 -21.2907 -21.2907 -21.2896 -21.2896 -21.2818 -21.2818 -7.2719 -7.2719 0.1790 0.1790 0.9037 0.9037 1.5512 1.5512 5.9104 5.9104 6.5431 6.5431 7.1884 7.1884 7.8011 7.8011 k = 0.2283 0.1318 0.3727 ( 6097 PWs) bands (ev): -49.4220 -49.4220 -49.4210 -49.4210 -21.4725 -21.4725 -21.4646 -21.4646 -21.2980 -21.2980 -21.2901 -21.2901 -21.2901 -21.2901 -21.2817 -21.2817 -7.2805 -7.2805 0.1981 0.1981 0.9426 0.9426 1.5701 1.5701 5.8404 5.8404 6.6050 6.6050 7.1505 7.1505 7.7910 7.7910 k = 0.2201 0.1271 0.3594 ( 6087 PWs) bands (ev): -49.4221 -49.4221 -49.4209 -49.4209 -21.4727 -21.4727 -21.4642 -21.4642 -21.2980 -21.2980 -21.2906 -21.2906 -21.2895 -21.2895 -21.2816 -21.2816 -7.2894 -7.2894 0.2206 0.2206 0.9814 0.9814 1.5887 1.5887 5.7635 5.7635 6.6736 6.6736 7.1169 7.1169 7.7864 7.7864 k = 0.2120 0.1224 0.3461 ( 6091 PWs) bands (ev): -49.4221 -49.4221 -49.4209 -49.4209 -21.4730 -21.4730 -21.4639 -21.4639 -21.2981 -21.2981 -21.2911 -21.2911 -21.2890 -21.2890 -21.2815 -21.2815 -7.2986 -7.2986 0.2466 0.2466 1.0200 1.0200 1.6070 1.6070 5.6823 5.6823 6.7460 6.7460 7.0877 7.0877 7.7873 7.7873 k = 0.2038 0.1177 0.3328 ( 6093 PWs) bands (ev): -49.4222 -49.4222 -49.4209 -49.4209 -21.4732 -21.4732 -21.4636 -21.4636 -21.2981 -21.2981 -21.2916 -21.2916 -21.2884 -21.2884 -21.2815 -21.2815 -7.3081 -7.3081 0.2759 0.2759 1.0582 1.0582 1.6250 1.6250 5.5982 5.5982 6.8204 6.8204 7.0634 7.0634 7.7939 7.7939 k = 0.1957 0.1130 0.3195 ( 6101 PWs) bands (ev): -49.4222 -49.4222 -49.4208 -49.4208 -21.4735 -21.4735 -21.4633 -21.4633 -21.2982 -21.2982 -21.2921 -21.2921 -21.2879 -21.2879 -21.2814 -21.2814 -7.3177 -7.3177 0.3084 0.3084 1.0960 1.0960 1.6427 1.6427 5.5122 5.5122 6.8946 6.8946 7.0449 7.0449 7.8060 7.8060 k = 0.1875 0.1083 0.3062 ( 6093 PWs) bands (ev): -49.4222 -49.4222 -49.4208 -49.4208 -21.4737 -21.4737 -21.4629 -21.4629 -21.2982 -21.2982 -21.2926 -21.2926 -21.2874 -21.2874 -21.2813 -21.2813 -7.3275 -7.3275 0.3440 0.3440 1.1332 1.1332 1.6600 1.6600 5.4246 5.4246 6.9622 6.9622 7.0377 7.0377 7.8236 7.8236 k = 0.1793 0.1035 0.2929 ( 6111 PWs) bands (ev): -49.4223 -49.4223 -49.4207 -49.4207 -21.4740 -21.4740 -21.4626 -21.4626 -21.2983 -21.2983 -21.2931 -21.2931 -21.2869 -21.2869 -21.2812 -21.2812 -7.3373 -7.3373 0.3826 0.3826 1.1697 1.1697 1.6770 1.6770 5.3358 5.3358 6.9934 6.9934 7.0708 7.0708 7.8467 7.8467 k = 0.1712 0.0988 0.2796 ( 6111 PWs) bands (ev): -49.4223 -49.4223 -49.4207 -49.4207 -21.4742 -21.4742 -21.4623 -21.4623 -21.2984 -21.2984 -21.2936 -21.2936 -21.2863 -21.2863 -21.2811 -21.2811 -7.3472 -7.3472 0.4239 0.4239 1.2055 1.2055 1.6935 1.6935 5.2461 5.2461 6.9939 6.9939 7.1374 7.1374 7.8746 7.8746 k = 0.1630 0.0941 0.2662 ( 6111 PWs) bands (ev): -49.4224 -49.4224 -49.4207 -49.4207 -21.4744 -21.4744 -21.4620 -21.4620 -21.2984 -21.2984 -21.2940 -21.2940 -21.2858 -21.2858 -21.2811 -21.2811 -7.3571 -7.3571 0.4676 0.4676 1.2406 1.2406 1.7097 1.7097 5.1556 5.1556 6.9927 6.9927 7.2076 7.2076 7.8530 7.8530 k = 0.1549 0.0894 0.2529 ( 6113 PWs) bands (ev): -49.4224 -49.4224 -49.4206 -49.4206 -21.4746 -21.4746 -21.4618 -21.4618 -21.2984 -21.2984 -21.2944 -21.2944 -21.2854 -21.2854 -21.2811 -21.2811 -7.3669 -7.3669 0.5135 0.5135 1.2751 1.2751 1.7255 1.7255 5.0644 5.0644 6.9944 6.9944 7.2754 7.2754 7.8049 7.8049 k = 0.1467 0.0847 0.2396 ( 6107 PWs) bands (ev): -49.4225 -49.4225 -49.4206 -49.4206 -21.4748 -21.4748 -21.4615 -21.4615 -21.2985 -21.2985 -21.2948 -21.2948 -21.2849 -21.2849 -21.2809 -21.2809 -7.3766 -7.3766 0.5613 0.5613 1.3090 1.3090 1.7408 1.7408 4.9727 4.9727 6.9997 6.9997 7.3389 7.3389 7.7590 7.7590 k = 0.1386 0.0800 0.2263 ( 6113 PWs) bands (ev): -49.4225 -49.4225 -49.4206 -49.4206 -21.4751 -21.4751 -21.4612 -21.4612 -21.2986 -21.2986 -21.2953 -21.2953 -21.2844 -21.2844 -21.2809 -21.2809 -7.3861 -7.3861 0.6104 0.6104 1.3426 1.3426 1.7557 1.7557 4.8805 4.8805 7.0088 7.0088 7.3960 7.3960 7.7156 7.7156 k = 0.1304 0.0753 0.2130 ( 6121 PWs) bands (ev): -49.4225 -49.4225 -49.4205 -49.4205 -21.4753 -21.4753 -21.4609 -21.4609 -21.2987 -21.2987 -21.2957 -21.2957 -21.2839 -21.2839 -21.2808 -21.2808 -7.3954 -7.3954 0.6603 0.6603 1.3760 1.3760 1.7701 1.7701 4.7880 4.7880 7.0215 7.0215 7.4453 7.4453 7.6747 7.6747 k = 0.1223 0.0706 0.1997 ( 6127 PWs) bands (ev): -49.4226 -49.4226 -49.4205 -49.4205 -21.4755 -21.4755 -21.4607 -21.4607 -21.2987 -21.2987 -21.2961 -21.2961 -21.2835 -21.2835 -21.2807 -21.2807 -7.4044 -7.4044 0.7107 0.7107 1.4095 1.4095 1.7839 1.7839 4.6954 4.6954 7.0376 7.0376 7.4849 7.4849 7.6363 7.6363 k = 0.1141 0.0659 0.1864 ( 6127 PWs) bands (ev): -49.4226 -49.4226 -49.4205 -49.4205 -21.4757 -21.4757 -21.4604 -21.4604 -21.2987 -21.2987 -21.2965 -21.2965 -21.2831 -21.2831 -21.2806 -21.2806 -7.4131 -7.4131 0.7607 0.7607 1.4435 1.4435 1.7972 1.7972 4.6030 4.6030 7.0569 7.0569 7.5137 7.5137 7.6005 7.6005 k = 0.1060 0.0612 0.1731 ( 6127 PWs) bands (ev): -49.4226 -49.4226 -49.4205 -49.4205 -21.4759 -21.4759 -21.4602 -21.4602 -21.2988 -21.2988 -21.2968 -21.2968 -21.2827 -21.2827 -21.2806 -21.2806 -7.4215 -7.4215 0.8097 0.8097 1.4781 1.4781 1.8098 1.8098 4.5110 4.5110 7.0790 7.0790 7.5306 7.5306 7.5674 7.5674 k = 0.0978 0.0565 0.1597 ( 6123 PWs) bands (ev): -49.4226 -49.4226 -49.4204 -49.4204 -21.4761 -21.4761 -21.4599 -21.4599 -21.2988 -21.2988 -21.2971 -21.2971 -21.2823 -21.2823 -21.2805 -21.2805 -7.4294 -7.4294 0.8571 0.8571 1.5139 1.5139 1.8217 1.8217 4.4198 4.4198 7.1036 7.1036 7.5312 7.5312 7.5419 7.5419 k = 0.0897 0.0518 0.1464 ( 6125 PWs) bands (ev): -49.4226 -49.4226 -49.4204 -49.4204 -21.4763 -21.4763 -21.4597 -21.4597 -21.2989 -21.2989 -21.2974 -21.2974 -21.2819 -21.2819 -21.2804 -21.2804 -7.4368 -7.4368 0.9021 0.9021 1.5509 1.5509 1.8329 1.8329 4.3299 4.3299 7.1301 7.1301 7.5061 7.5061 7.5344 7.5344 k = 0.0815 0.0471 0.1331 ( 6117 PWs) bands (ev): -49.4227 -49.4227 -49.4204 -49.4204 -21.4764 -21.4764 -21.4595 -21.4595 -21.2989 -21.2989 -21.2977 -21.2977 -21.2816 -21.2816 -21.2803 -21.2803 -7.4438 -7.4438 0.9439 0.9439 1.5894 1.5894 1.8434 1.8434 4.2420 4.2420 7.1580 7.1580 7.4804 7.4804 7.5216 7.5216 k = 0.0734 0.0424 0.1198 ( 6111 PWs) bands (ev): -49.4227 -49.4227 -49.4204 -49.4204 -21.4765 -21.4765 -21.4593 -21.4593 -21.2989 -21.2989 -21.2979 -21.2979 -21.2813 -21.2813 -21.2802 -21.2802 -7.4502 -7.4502 0.9822 0.9822 1.6293 1.6293 1.8529 1.8529 4.1566 4.1566 7.1866 7.1866 7.4569 7.4569 7.5032 7.5032 k = 0.0652 0.0377 0.1065 ( 6107 PWs) bands (ev): -49.4227 -49.4227 -49.4204 -49.4204 -21.4766 -21.4766 -21.4592 -21.4592 -21.2989 -21.2989 -21.2981 -21.2981 -21.2810 -21.2810 -21.2802 -21.2802 -7.4560 -7.4560 1.0164 1.0164 1.6701 1.6701 1.8616 1.8616 4.0748 4.0748 7.2153 7.2153 7.4359 7.4359 7.4811 7.4811 k = 0.0571 0.0329 0.0932 ( 6109 PWs) bands (ev): -49.4227 -49.4227 -49.4203 -49.4203 -21.4767 -21.4767 -21.4591 -21.4591 -21.2989 -21.2989 -21.2983 -21.2983 -21.2808 -21.2808 -21.2802 -21.2802 -7.4612 -7.4612 1.0462 1.0462 1.7112 1.7112 1.8694 1.8694 3.9974 3.9974 7.2433 7.2433 7.4173 7.4173 7.4575 7.4575 k = 0.0489 0.0282 0.0799 ( 6105 PWs) bands (ev): -49.4227 -49.4227 -49.4203 -49.4203 -21.4767 -21.4767 -21.4589 -21.4589 -21.2989 -21.2989 -21.2984 -21.2984 -21.2806 -21.2806 -21.2801 -21.2801 -7.4658 -7.4658 1.0717 1.0717 1.7515 1.7515 1.8762 1.8762 3.9258 3.9258 7.2699 7.2699 7.4011 7.4011 7.4342 7.4342 k = 0.0408 0.0235 0.0666 ( 6101 PWs) bands (ev): -49.4227 -49.4227 -49.4203 -49.4203 -21.4768 -21.4768 -21.4588 -21.4588 -21.2989 -21.2989 -21.2986 -21.2986 -21.2804 -21.2804 -21.2801 -21.2801 -7.4697 -7.4697 1.0929 1.0929 1.7898 1.7898 1.8820 1.8820 3.8612 3.8612 7.2942 7.2942 7.3875 7.3875 7.4125 7.4125 k = 0.0326 0.0188 0.0532 ( 6109 PWs) bands (ev): -49.4227 -49.4227 -49.4203 -49.4203 -21.4769 -21.4769 -21.4587 -21.4587 -21.2990 -21.2990 -21.2987 -21.2987 -21.2802 -21.2802 -21.2800 -21.2800 -7.4729 -7.4729 1.1098 1.1098 1.8245 1.8245 1.8868 1.8868 3.8053 3.8053 7.3154 7.3154 7.3762 7.3762 7.3935 7.3935 k = 0.0245 0.0141 0.0399 ( 6113 PWs) bands (ev): -49.4228 -49.4228 -49.4203 -49.4203 -21.4770 -21.4770 -21.4587 -21.4587 -21.2990 -21.2990 -21.2988 -21.2988 -21.2801 -21.2801 -21.2800 -21.2800 -7.4755 -7.4755 1.1228 1.1228 1.8539 1.8539 1.8905 1.8905 3.7595 3.7595 7.3327 7.3327 7.3674 7.3674 7.3782 7.3782 k = 0.0163 0.0094 0.0266 ( 6119 PWs) bands (ev): -49.4228 -49.4228 -49.4203 -49.4203 -21.4771 -21.4771 -21.4586 -21.4586 -21.2991 -21.2991 -21.2989 -21.2989 -21.2800 -21.2800 -21.2800 -21.2800 -7.4773 -7.4773 1.1319 1.1319 1.8764 1.8764 1.8932 1.8932 3.7254 3.7254 7.3455 7.3455 7.3609 7.3609 7.3673 7.3673 k = 0.0082 0.0047 0.0133 ( 6149 PWs) bands (ev): -49.4228 -49.4228 -49.4203 -49.4203 -21.4772 -21.4772 -21.4587 -21.4587 -21.2991 -21.2991 -21.2991 -21.2991 -21.2801 -21.2801 -21.2800 -21.2800 -7.4784 -7.4784 1.1372 1.1372 1.8905 1.8905 1.8948 1.8948 3.7044 3.7044 7.3528 7.3528 7.3564 7.3564 7.3616 7.3616 k = 0.0000 0.0000 0.0000 ( 6183 PWs) bands (ev): -49.4228 -49.4228 -49.4203 -49.4203 -21.4772 -21.4772 -21.4588 -21.4588 -21.2991 -21.2991 -21.2991 -21.2991 -21.2802 -21.2802 -21.2802 -21.2802 -7.4788 -7.4788 1.1390 1.1390 1.8953 1.8953 1.8953 1.8953 3.6973 3.6973 7.3547 7.3547 7.3547 7.3547 7.3607 7.3607 k = 0.0000 0.0000 0.0000 ( 6183 PWs) bands (ev): -49.4228 -49.4228 -49.4203 -49.4203 -21.4772 -21.4772 -21.4588 -21.4588 -21.2991 -21.2991 -21.2991 -21.2991 -21.2802 -21.2802 -21.2802 -21.2802 -7.4788 -7.4788 1.1390 1.1390 1.8953 1.8953 1.8953 1.8953 3.6973 3.6973 7.3547 7.3547 7.3547 7.3547 7.3607 7.3607 k = 0.0132 0.0076 0.0054 ( 6147 PWs) bands (ev): -49.4228 -49.4228 -49.4203 -49.4203 -21.4772 -21.4772 -21.4586 -21.4586 -21.2991 -21.2991 -21.2991 -21.2991 -21.2801 -21.2801 -21.2800 -21.2800 -7.4784 -7.4784 1.1373 1.1373 1.8905 1.8905 1.8949 1.8949 3.7042 3.7042 7.3532 7.3532 7.3562 7.3562 7.3614 7.3614 k = 0.0263 0.0152 0.0107 ( 6123 PWs) bands (ev): -49.4228 -49.4228 -49.4203 -49.4203 -21.4771 -21.4771 -21.4586 -21.4586 -21.2991 -21.2991 -21.2990 -21.2990 -21.2800 -21.2800 -21.2800 -21.2800 -7.4773 -7.4773 1.1320 1.1320 1.8763 1.8763 1.8938 1.8938 3.7248 3.7248 7.3471 7.3471 7.3610 7.3610 7.3655 7.3655 k = 0.0395 0.0228 0.0161 ( 6117 PWs) bands (ev): -49.4227 -49.4227 -49.4203 -49.4203 -21.4770 -21.4770 -21.4587 -21.4587 -21.2990 -21.2990 -21.2989 -21.2989 -21.2801 -21.2801 -21.2801 -21.2801 -7.4755 -7.4755 1.1231 1.1231 1.8538 1.8538 1.8918 1.8918 3.7580 3.7580 7.3364 7.3364 7.3688 7.3688 7.3729 7.3729 k = 0.0526 0.0304 0.0215 ( 6099 PWs) bands (ev): -49.4227 -49.4227 -49.4203 -49.4203 -21.4769 -21.4769 -21.4587 -21.4587 -21.2989 -21.2989 -21.2988 -21.2988 -21.2801 -21.2801 -21.2801 -21.2801 -7.4731 -7.4731 1.1103 1.1103 1.8243 1.8243 1.8892 1.8892 3.8025 3.8025 7.3220 7.3220 7.3794 7.3794 7.3833 7.3833 k = 0.0658 0.0380 0.0269 ( 6099 PWs) bands (ev): -49.4227 -49.4227 -49.4203 -49.4203 -21.4768 -21.4768 -21.4588 -21.4588 -21.2988 -21.2988 -21.2988 -21.2988 -21.2802 -21.2802 -21.2802 -21.2802 -7.4699 -7.4699 1.0934 1.0934 1.7897 1.7897 1.8857 1.8857 3.8568 3.8568 7.3044 7.3044 7.3926 7.3926 7.3963 7.3963 k = 0.0789 0.0456 0.0322 ( 6090 PWs) bands (ev): -49.4227 -49.4227 -49.4203 -49.4203 -21.4767 -21.4767 -21.4589 -21.4589 -21.2986 -21.2986 -21.2986 -21.2986 -21.2803 -21.2803 -21.2803 -21.2803 -7.4661 -7.4661 1.0722 1.0722 1.7517 1.7517 1.8816 1.8816 3.9192 3.9192 7.2844 7.2844 7.4080 7.4080 7.4115 7.4115 k = 0.0921 0.0532 0.0376 ( 6084 PWs) bands (ev): -49.4227 -49.4227 -49.4203 -49.4203 -21.4766 -21.4766 -21.4590 -21.4590 -21.2986 -21.2986 -21.2985 -21.2985 -21.2804 -21.2804 -21.2803 -21.2803 -7.4616 -7.4616 1.0463 1.0463 1.7121 1.7121 1.8769 1.8769 3.9880 3.9880 7.2629 7.2629 7.4251 7.4251 7.4284 7.4284 k = 0.1053 0.0608 0.0430 ( 6090 PWs) bands (ev): -49.4227 -49.4227 -49.4203 -49.4203 -21.4765 -21.4765 -21.4591 -21.4591 -21.2985 -21.2985 -21.2984 -21.2984 -21.2806 -21.2806 -21.2805 -21.2805 -7.4565 -7.4565 1.0155 1.0155 1.6724 1.6724 1.8715 1.8715 4.0617 4.0617 7.2407 7.2407 7.4433 7.4433 7.4465 7.4465 k = 0.1184 0.0684 0.0483 ( 6099 PWs) bands (ev): -49.4227 -49.4227 -49.4204 -49.4204 -21.4765 -21.4765 -21.4593 -21.4593 -21.2985 -21.2985 -21.2983 -21.2983 -21.2808 -21.2808 -21.2806 -21.2806 -7.4509 -7.4509 0.9797 0.9797 1.6338 1.6338 1.8655 1.8655 4.1388 4.1388 7.2187 7.2187 7.4619 7.4619 7.4651 7.4651 k = 0.1316 0.0760 0.0537 ( 6117 PWs) bands (ev): -49.4227 -49.4227 -49.4204 -49.4204 -21.4763 -21.4763 -21.4595 -21.4595 -21.2983 -21.2983 -21.2981 -21.2981 -21.2811 -21.2811 -21.2809 -21.2809 -7.4446 -7.4446 0.9391 0.9391 1.5973 1.5973 1.8591 1.8591 4.2180 4.2180 7.1977 7.1977 7.4798 7.4798 7.4832 7.4832 k = 0.1447 0.0836 0.0591 ( 6117 PWs) bands (ev): -49.4227 -49.4227 -49.4204 -49.4204 -21.4762 -21.4762 -21.4597 -21.4597 -21.2982 -21.2982 -21.2980 -21.2980 -21.2813 -21.2813 -21.2810 -21.2810 -7.4379 -7.4379 0.8939 0.8939 1.5635 1.5635 1.8521 1.8521 4.2981 4.2981 7.1787 7.1787 7.4962 7.4962 7.4998 7.4998 k = 0.1579 0.0912 0.0645 ( 6111 PWs) bands (ev): -49.4226 -49.4226 -49.4204 -49.4204 -21.4760 -21.4760 -21.4599 -21.4599 -21.2980 -21.2980 -21.2978 -21.2978 -21.2815 -21.2815 -21.2812 -21.2812 -7.4307 -7.4307 0.8447 0.8447 1.5325 1.5325 1.8448 1.8448 4.3779 4.3779 7.1624 7.1624 7.5099 7.5099 7.5139 7.5139 k = 0.1711 0.0988 0.0698 ( 6105 PWs) bands (ev): -49.4226 -49.4226 -49.4204 -49.4204 -21.4758 -21.4758 -21.4601 -21.4601 -21.2978 -21.2978 -21.2976 -21.2976 -21.2817 -21.2817 -21.2814 -21.2814 -7.4230 -7.4230 0.7920 0.7920 1.5044 1.5044 1.8371 1.8371 4.4563 4.4563 7.1497 7.1497 7.5197 7.5197 7.5244 7.5244 k = 0.1842 0.1064 0.0752 ( 6114 PWs) bands (ev): -49.4226 -49.4226 -49.4205 -49.4205 -21.4757 -21.4757 -21.4604 -21.4604 -21.2977 -21.2977 -21.2975 -21.2975 -21.2820 -21.2820 -21.2816 -21.2816 -7.4150 -7.4150 0.7367 0.7367 1.4791 1.4791 1.8292 1.8292 4.5323 4.5323 7.1412 7.1412 7.5248 7.5248 7.5302 7.5302 k = 0.1974 0.1140 0.0806 ( 6114 PWs) bands (ev): -49.4225 -49.4225 -49.4205 -49.4205 -21.4755 -21.4755 -21.4606 -21.4606 -21.2975 -21.2975 -21.2973 -21.2973 -21.2823 -21.2823 -21.2819 -21.2819 -7.4066 -7.4066 0.6793 0.6793 1.4562 1.4562 1.8210 1.8210 4.6051 4.6051 7.1376 7.1376 7.5243 7.5243 7.5307 7.5307 k = 0.2105 0.1215 0.0859 ( 6108 PWs) bands (ev): -49.4225 -49.4225 -49.4205 -49.4205 -21.4753 -21.4753 -21.4609 -21.4609 -21.2973 -21.2973 -21.2970 -21.2970 -21.2825 -21.2825 -21.2821 -21.2821 -7.3979 -7.3979 0.6208 0.6208 1.4355 1.4355 1.8126 1.8126 4.6738 4.6738 7.1395 7.1395 7.5181 7.5181 7.5255 7.5255 k = 0.2237 0.1291 0.0913 ( 6108 PWs) bands (ev): -49.4225 -49.4225 -49.4205 -49.4205 -21.4750 -21.4750 -21.4612 -21.4612 -21.2970 -21.2970 -21.2967 -21.2967 -21.2829 -21.2829 -21.2824 -21.2824 -7.3890 -7.3890 0.5617 0.5617 1.4167 1.4167 1.8041 1.8041 4.7377 4.7377 7.1471 7.1471 7.5064 7.5064 7.5147 7.5147 k = 0.2368 0.1367 0.0967 ( 6108 PWs) bands (ev): -49.4225 -49.4225 -49.4206 -49.4206 -21.4748 -21.4748 -21.4615 -21.4615 -21.2968 -21.2968 -21.2965 -21.2965 -21.2832 -21.2832 -21.2827 -21.2827 -7.3800 -7.3800 0.5026 0.5026 1.3995 1.3995 1.7956 1.7956 4.7961 4.7961 7.1606 7.1606 7.4897 7.4897 7.4989 7.4989 k = 0.2500 0.1443 0.1021 ( 6108 PWs) bands (ev): -49.4224 -49.4224 -49.4206 -49.4206 -21.4745 -21.4745 -21.4617 -21.4617 -21.2966 -21.2966 -21.2962 -21.2962 -21.2835 -21.2835 -21.2830 -21.2830 -7.3708 -7.3708 0.4441 0.4441 1.3837 1.3837 1.7871 1.7871 4.8488 4.8488 7.1798 7.1798 7.4688 7.4688 7.4790 7.4790 k = 0.2632 0.1519 0.1074 ( 6102 PWs) bands (ev): -49.4224 -49.4224 -49.4207 -49.4207 -21.4743 -21.4743 -21.4620 -21.4620 -21.2964 -21.2964 -21.2959 -21.2959 -21.2838 -21.2838 -21.2832 -21.2832 -7.3616 -7.3616 0.3866 0.3866 1.3692 1.3692 1.7787 1.7787 4.8955 4.8955 7.2045 7.2045 7.4446 7.4446 7.4558 7.4558 k = 0.2763 0.1595 0.1128 ( 6102 PWs) bands (ev): -49.4223 -49.4223 -49.4207 -49.4207 -21.4741 -21.4741 -21.4623 -21.4623 -21.2962 -21.2962 -21.2957 -21.2957 -21.2841 -21.2841 -21.2835 -21.2835 -7.3523 -7.3523 0.3305 0.3305 1.3558 1.3558 1.7704 1.7704 4.9360 4.9360 7.2339 7.2339 7.4181 7.4181 7.4304 7.4304 k = 0.2895 0.1671 0.1182 ( 6111 PWs) bands (ev): -49.4223 -49.4223 -49.4207 -49.4207 -21.4738 -21.4738 -21.4626 -21.4626 -21.2959 -21.2959 -21.2954 -21.2954 -21.2844 -21.2844 -21.2838 -21.2838 -7.3432 -7.3432 0.2762 0.2762 1.3433 1.3433 1.7623 1.7623 4.9707 4.9707 7.2670 7.2670 7.3902 7.3902 7.4040 7.4040 k = 0.3026 0.1747 0.1235 ( 6120 PWs) bands (ev): -49.4223 -49.4223 -49.4208 -49.4208 -21.4736 -21.4736 -21.4629 -21.4629 -21.2958 -21.2958 -21.2951 -21.2951 -21.2848 -21.2848 -21.2842 -21.2842 -7.3342 -7.3342 0.2239 0.2239 1.3318 1.3318 1.7544 1.7544 4.9998 4.9998 7.3015 7.3015 7.3615 7.3615 7.3787 7.3787 k = 0.3158 0.1823 0.1289 ( 6123 PWs) bands (ev): -49.4222 -49.4222 -49.4208 -49.4208 -21.4733 -21.4733 -21.4633 -21.4633 -21.2955 -21.2955 -21.2948 -21.2948 -21.2852 -21.2852 -21.2845 -21.2845 -7.3254 -7.3254 0.1739 0.1739 1.3212 1.3212 1.7468 1.7468 5.0237 5.0237 7.3250 7.3250 7.3328 7.3328 7.3661 7.3661 k = 0.3289 0.1899 0.1343 ( 6135 PWs) bands (ev): -49.4222 -49.4222 -49.4209 -49.4209 -21.4731 -21.4731 -21.4636 -21.4636 -21.2953 -21.2953 -21.2946 -21.2946 -21.2855 -21.2855 -21.2848 -21.2848 -7.3169 -7.3169 0.1265 0.1265 1.3113 1.3113 1.7395 1.7395 5.0429 5.0429 7.3046 7.3046 7.3111 7.3111 7.3921 7.3921 k = 0.3421 0.1975 0.1397 ( 6123 PWs) bands (ev): -49.4221 -49.4221 -49.4209 -49.4209 -21.4727 -21.4727 -21.4640 -21.4640 -21.2949 -21.2949 -21.2942 -21.2942 -21.2859 -21.2859 -21.2852 -21.2852 -7.3087 -7.3087 0.0819 0.0819 1.3023 1.3023 1.7326 1.7326 5.0581 5.0581 7.2773 7.2773 7.2867 7.2867 7.4291 7.4291 k = 0.3553 0.2051 0.1450 ( 6120 PWs) bands (ev): -49.4221 -49.4221 -49.4210 -49.4210 -21.4724 -21.4724 -21.4643 -21.4643 -21.2946 -21.2946 -21.2939 -21.2939 -21.2863 -21.2863 -21.2855 -21.2855 -7.3010 -7.3010 0.0402 0.0402 1.2940 1.2940 1.7261 1.7261 5.0697 5.0697 7.2513 7.2513 7.2619 7.2619 7.4663 7.4663 k = 0.3684 0.2127 0.1504 ( 6123 PWs) bands (ev): -49.4220 -49.4220 -49.4210 -49.4210 -21.4720 -21.4720 -21.4647 -21.4647 -21.2942 -21.2942 -21.2935 -21.2935 -21.2867 -21.2867 -21.2859 -21.2859 -7.2936 -7.2936 0.0016 0.0016 1.2864 1.2864 1.7201 1.7201 5.0784 5.0784 7.2268 7.2268 7.2382 7.2382 7.5014 7.5014 k = 0.3816 0.2203 0.1558 ( 6123 PWs) bands (ev): -49.4220 -49.4220 -49.4211 -49.4211 -21.4717 -21.4717 -21.4651 -21.4651 -21.2939 -21.2939 -21.2932 -21.2932 -21.2871 -21.2871 -21.2863 -21.2863 -7.2868 -7.2868 -0.0337 -0.0337 1.2795 1.2795 1.7145 1.7145 5.0847 5.0847 7.2041 7.2041 7.2161 7.2161 7.5337 7.5337 k = 0.3947 0.2279 0.1612 ( 6120 PWs) bands (ev): -49.4219 -49.4219 -49.4211 -49.4211 -21.4714 -21.4714 -21.4655 -21.4655 -21.2936 -21.2936 -21.2928 -21.2928 -21.2875 -21.2875 -21.2866 -21.2866 -7.2805 -7.2805 -0.0657 -0.0657 1.2734 1.2734 1.7094 1.7094 5.0891 5.0891 7.1834 7.1834 7.1958 7.1958 7.5624 7.5624 k = 0.4079 0.2355 0.1665 ( 6116 PWs) bands (ev): -49.4219 -49.4219 -49.4212 -49.4212 -21.4710 -21.4710 -21.4658 -21.4658 -21.2932 -21.2932 -21.2924 -21.2924 -21.2879 -21.2879 -21.2870 -21.2870 -7.2749 -7.2749 -0.0941 -0.0941 1.2679 1.2679 1.7049 1.7049 5.0920 5.0920 7.1648 7.1648 7.1776 7.1776 7.5873 7.5873 k = 0.4211 0.2431 0.1719 ( 6122 PWs) bands (ev): -49.4218 -49.4218 -49.4212 -49.4212 -21.4707 -21.4707 -21.4663 -21.4663 -21.2929 -21.2929 -21.2920 -21.2920 -21.2883 -21.2883 -21.2874 -21.2874 -7.2699 -7.2699 -0.1190 -0.1190 1.2632 1.2632 1.7009 1.7009 5.0937 5.0937 7.1485 7.1485 7.1615 7.1615 7.6084 7.6084 k = 0.4342 0.2507 0.1773 ( 6140 PWs) bands (ev): -49.4218 -49.4218 -49.4213 -49.4213 -21.4703 -21.4703 -21.4667 -21.4667 -21.2926 -21.2926 -21.2917 -21.2917 -21.2888 -21.2888 -21.2878 -21.2878 -7.2656 -7.2656 -0.1401 -0.1401 1.2593 1.2593 1.6975 1.6975 5.0947 5.0947 7.1345 7.1345 7.1478 7.1478 7.6258 7.6258 k = 0.4474 0.2583 0.1826 ( 6137 PWs) bands (ev): -49.4218 -49.4218 -49.4213 -49.4213 -21.4700 -21.4700 -21.4671 -21.4671 -21.2922 -21.2922 -21.2913 -21.2913 -21.2891 -21.2891 -21.2882 -21.2882 -7.2620 -7.2620 -0.1575 -0.1575 1.2560 1.2560 1.6947 1.6947 5.0951 5.0951 7.1230 7.1230 7.1364 7.1364 7.6395 7.6395 k = 0.4605 0.2659 0.1880 ( 6131 PWs) bands (ev): -49.4217 -49.4217 -49.4214 -49.4214 -21.4696 -21.4696 -21.4674 -21.4674 -21.2918 -21.2918 -21.2910 -21.2910 -21.2895 -21.2895 -21.2886 -21.2886 -7.2592 -7.2592 -0.1711 -0.1711 1.2535 1.2535 1.6925 1.6925 5.0953 5.0953 7.1140 7.1140 7.1275 7.1275 7.6499 7.6499 k = 0.4737 0.2735 0.1934 ( 6137 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4693 -21.4693 -21.4678 -21.4678 -21.2915 -21.2915 -21.2907 -21.2907 -21.2898 -21.2898 -21.2889 -21.2889 -7.2572 -7.2572 -0.1809 -0.1809 1.2516 1.2516 1.6909 1.6909 5.0952 5.0952 7.1075 7.1075 7.1212 7.1212 7.6571 7.6571 k = 0.4868 0.2811 0.1988 ( 6125 PWs) bands (ev): -49.4216 -49.4216 -49.4215 -49.4215 -21.4689 -21.4689 -21.4682 -21.4682 -21.2912 -21.2912 -21.2903 -21.2903 -21.2901 -21.2901 -21.2892 -21.2892 -7.2560 -7.2560 -0.1868 -0.1868 1.2505 1.2505 1.6900 1.6900 5.0952 5.0952 7.1037 7.1037 7.1173 7.1173 7.6614 7.6614 k = 0.5000 0.2887 0.2041 ( 6116 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4685 -21.4685 -21.4685 -21.4685 -21.2910 -21.2910 -21.2902 -21.2902 -21.2901 -21.2901 -21.2894 -21.2894 -7.2556 -7.2556 -0.1887 -0.1887 1.2502 1.2502 1.6897 1.6897 5.0952 5.0952 7.1024 7.1024 7.1160 7.1160 7.6628 7.6628 k = 0.5000 0.2887 0.2041 ( 6116 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4685 -21.4685 -21.4685 -21.4685 -21.2910 -21.2910 -21.2902 -21.2902 -21.2901 -21.2901 -21.2894 -21.2894 -7.2556 -7.2556 -0.1887 -0.1887 1.2502 1.2502 1.6897 1.6897 5.0952 5.0952 7.1024 7.1024 7.1160 7.1160 7.6628 7.6628 k = 0.5046 0.2753 0.2117 ( 6124 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4685 -21.4685 -21.4685 -21.4685 -21.2912 -21.2912 -21.2904 -21.2904 -21.2900 -21.2900 -21.2893 -21.2893 -7.2554 -7.2554 -0.1879 -0.1879 1.2483 1.2483 1.6873 1.6873 5.1005 5.1005 7.0928 7.0928 7.1147 7.1147 7.6740 7.6740 k = 0.5093 0.2619 0.2192 ( 6127 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4686 -21.4686 -21.4685 -21.4685 -21.2915 -21.2915 -21.2907 -21.2907 -21.2896 -21.2896 -21.2889 -21.2889 -7.2548 -7.2548 -0.1853 -0.1853 1.2428 1.2428 1.6804 1.6804 5.1165 5.1165 7.0562 7.0562 7.1222 7.1222 7.7041 7.7041 k = 0.5139 0.2486 0.2268 ( 6121 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4686 -21.4686 -21.4685 -21.4685 -21.2919 -21.2919 -21.2911 -21.2911 -21.2892 -21.2892 -21.2886 -21.2886 -7.2540 -7.2540 -0.1811 -0.1811 1.2335 1.2335 1.6692 1.6692 5.1426 5.1426 7.0012 7.0012 7.1371 7.1371 7.7454 7.7454 k = 0.5185 0.2352 0.2344 ( 6120 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4686 -21.4686 -21.4685 -21.4685 -21.2923 -21.2923 -21.2914 -21.2914 -21.2889 -21.2889 -21.2882 -21.2882 -7.2527 -7.2527 -0.1753 -0.1753 1.2204 1.2204 1.6542 1.6542 5.1784 5.1784 6.9356 6.9356 7.1582 7.1582 7.7907 7.7907 k = 0.5231 0.2219 0.2419 ( 6120 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4686 -21.4686 -21.4685 -21.4685 -21.2927 -21.2927 -21.2918 -21.2918 -21.2885 -21.2885 -21.2878 -21.2878 -7.2511 -7.2511 -0.1678 -0.1678 1.2034 1.2034 1.6361 1.6361 5.2231 5.2231 6.8645 6.8645 7.1854 7.1854 7.8349 7.8349 k = 0.5278 0.2085 0.2495 ( 6120 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4687 -21.4687 -21.4685 -21.4685 -21.2930 -21.2930 -21.2922 -21.2922 -21.2881 -21.2881 -21.2874 -21.2874 -7.2492 -7.2492 -0.1588 -0.1588 1.1825 1.1825 1.6156 1.6156 5.2756 5.2756 6.7911 6.7911 7.2185 7.2185 7.8741 7.8741 k = 0.5324 0.1951 0.2570 ( 6120 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4687 -21.4687 -21.4685 -21.4685 -21.2934 -21.2934 -21.2926 -21.2926 -21.2877 -21.2877 -21.2871 -21.2871 -7.2470 -7.2470 -0.1481 -0.1481 1.1577 1.1577 1.5934 1.5934 5.3345 5.3345 6.7181 6.7181 7.2573 7.2573 7.9060 7.9060 k = 0.5370 0.1818 0.2646 ( 6121 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4688 -21.4688 -21.4685 -21.4685 -21.2938 -21.2938 -21.2929 -21.2929 -21.2873 -21.2873 -21.2867 -21.2867 -7.2445 -7.2445 -0.1360 -0.1360 1.1292 1.1292 1.5702 1.5702 5.3984 5.3984 6.6475 6.6475 7.3016 7.3016 7.9291 7.9291 k = 0.5417 0.1684 0.2722 ( 6131 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4688 -21.4688 -21.4685 -21.4685 -21.2942 -21.2942 -21.2933 -21.2933 -21.2869 -21.2869 -21.2864 -21.2864 -7.2418 -7.2418 -0.1225 -0.1225 1.0971 1.0971 1.5466 1.5466 5.4650 5.4650 6.5813 6.5813 7.3513 7.3513 7.9426 7.9426 k = 0.5463 0.1550 0.2797 ( 6121 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4689 -21.4689 -21.4685 -21.4685 -21.2945 -21.2945 -21.2936 -21.2936 -21.2865 -21.2865 -21.2860 -21.2860 -7.2388 -7.2388 -0.1076 -0.1076 1.0617 1.0617 1.5231 1.5231 5.5316 5.5316 6.5222 6.5222 7.4062 7.4062 7.9465 7.9465 k = 0.5509 0.1417 0.2873 ( 6118 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4689 -21.4689 -21.4685 -21.4685 -21.2949 -21.2949 -21.2939 -21.2939 -21.2862 -21.2862 -21.2856 -21.2856 -7.2357 -7.2357 -0.0915 -0.0915 1.0236 1.0236 1.5000 1.5000 5.5946 5.5946 6.4732 6.4732 7.4660 7.4660 7.9414 7.9414 k = 0.5556 0.1283 0.2948 ( 6128 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4690 -21.4690 -21.4686 -21.4686 -21.2952 -21.2952 -21.2943 -21.2943 -21.2858 -21.2858 -21.2853 -21.2853 -7.2323 -7.2323 -0.0743 -0.0743 0.9833 0.9833 1.4775 1.4775 5.6489 5.6489 6.4386 6.4386 7.5303 7.5303 7.9288 7.9288 k = 0.5602 0.1149 0.3024 ( 6125 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4691 -21.4691 -21.4686 -21.4686 -21.2956 -21.2956 -21.2946 -21.2946 -21.2855 -21.2855 -21.2850 -21.2850 -7.2288 -7.2288 -0.0561 -0.0561 0.9414 0.9414 1.4558 1.4558 5.6892 5.6892 6.4229 6.4229 7.5985 7.5985 7.9106 7.9106 k = 0.5648 0.1016 0.3100 ( 6125 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4691 -21.4691 -21.4686 -21.4686 -21.2959 -21.2959 -21.2949 -21.2949 -21.2852 -21.2852 -21.2847 -21.2847 -7.2253 -7.2253 -0.0371 -0.0371 0.8985 0.8985 1.4349 1.4349 5.7106 5.7106 6.4295 6.4295 7.6697 7.6697 7.8894 7.8894 k = 0.5694 0.0882 0.3175 ( 6110 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4692 -21.4692 -21.4686 -21.4686 -21.2962 -21.2962 -21.2951 -21.2951 -21.2848 -21.2848 -21.2843 -21.2843 -7.2216 -7.2216 -0.0176 -0.0176 0.8555 0.8555 1.4149 1.4149 5.7120 5.7120 6.4582 6.4582 7.7401 7.7401 7.8712 7.8712 k = 0.5741 0.0748 0.3251 ( 6105 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4693 -21.4693 -21.4686 -21.4686 -21.2965 -21.2965 -21.2953 -21.2953 -21.2845 -21.2845 -21.2840 -21.2840 -7.2180 -7.2180 0.0022 0.0022 0.8130 0.8130 1.3958 1.3958 5.6961 5.6961 6.5041 6.5041 7.7911 7.7911 7.8770 7.8770 k = 0.5787 0.0615 0.3326 ( 6111 PWs) bands (ev): -49.4216 -49.4216 -49.4215 -49.4215 -21.4694 -21.4694 -21.4686 -21.4686 -21.2968 -21.2968 -21.2956 -21.2956 -21.2843 -21.2843 -21.2837 -21.2837 -7.2144 -7.2144 0.0220 0.0220 0.7719 0.7719 1.3775 1.3775 5.6678 5.6678 6.5596 6.5596 7.7966 7.7966 7.9360 7.9360 k = 0.5833 0.0481 0.3402 ( 6104 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4694 -21.4694 -21.4686 -21.4686 -21.2971 -21.2971 -21.2957 -21.2957 -21.2841 -21.2841 -21.2833 -21.2833 -7.2108 -7.2108 0.0413 0.0413 0.7328 0.7328 1.3602 1.3602 5.6315 5.6315 6.6169 6.6169 7.7919 7.7919 8.0162 8.0162 k = 0.5880 0.0347 0.3478 ( 6102 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4695 -21.4695 -21.4686 -21.4686 -21.2974 -21.2974 -21.2959 -21.2959 -21.2839 -21.2839 -21.2830 -21.2830 -7.2074 -7.2074 0.0595 0.0595 0.6967 0.6967 1.3438 1.3438 5.5907 5.5907 6.6687 6.6687 7.7964 7.7964 8.1019 8.1019 k = 0.5926 0.0214 0.3553 ( 6100 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4696 -21.4696 -21.4685 -21.4685 -21.2977 -21.2977 -21.2961 -21.2961 -21.2837 -21.2837 -21.2827 -21.2827 -7.2041 -7.2041 0.0761 0.0761 0.6645 0.6645 1.3283 1.3283 5.5480 5.5480 6.7089 6.7089 7.8166 7.8166 8.1896 8.1896 k = 0.5972 0.0080 0.3629 ( 6092 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4697 -21.4697 -21.4685 -21.4685 -21.2980 -21.2980 -21.2962 -21.2962 -21.2835 -21.2835 -21.2824 -21.2824 -7.2010 -7.2010 0.0902 0.0902 0.6371 0.6371 1.3138 1.3138 5.5047 5.5047 6.7335 6.7335 7.8556 7.8556 8.2775 8.2775 k = 0.6019-0.0053 0.3704 ( 6097 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4699 -21.4699 -21.4684 -21.4684 -21.2983 -21.2983 -21.2963 -21.2963 -21.2834 -21.2834 -21.2821 -21.2821 -7.1981 -7.1981 0.1012 0.1012 0.6155 0.6155 1.3004 1.3004 5.4621 5.4621 6.7413 6.7413 7.9138 7.9138 8.3641 8.3641 k = 0.6065-0.0187 0.3780 ( 6096 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4700 -21.4700 -21.4684 -21.4684 -21.2985 -21.2985 -21.2963 -21.2963 -21.2833 -21.2833 -21.2818 -21.2818 -7.1955 -7.1955 0.1084 0.1084 0.6005 0.6005 1.2880 1.2880 5.4209 5.4209 6.7334 6.7334 7.9885 7.9885 8.4478 8.4478 k = 0.6111-0.0321 0.3856 ( 6100 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4701 -21.4701 -21.4683 -21.4683 -21.2988 -21.2988 -21.2964 -21.2964 -21.2833 -21.2833 -21.2816 -21.2816 -7.1933 -7.1933 0.1113 0.1113 0.5926 0.5926 1.2767 1.2767 5.3814 5.3814 6.7125 6.7125 8.0747 8.0747 8.5269 8.5269 k = 0.6157-0.0454 0.3931 ( 6098 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4702 -21.4702 -21.4683 -21.4683 -21.2990 -21.2990 -21.2965 -21.2965 -21.2832 -21.2832 -21.2813 -21.2813 -7.1913 -7.1913 0.1100 0.1100 0.5918 0.5918 1.2667 1.2667 5.3442 5.3442 6.6819 6.6819 8.1651 8.1651 8.5996 8.5996 k = 0.6204-0.0588 0.4007 ( 6090 PWs) bands (ev): -49.4216 -49.4216 -49.4213 -49.4213 -21.4704 -21.4704 -21.4682 -21.4682 -21.2992 -21.2992 -21.2964 -21.2964 -21.2832 -21.2832 -21.2811 -21.2811 -7.1898 -7.1898 0.1050 0.1050 0.5977 0.5977 1.2579 1.2579 5.3094 5.3094 6.6444 6.6444 8.2489 8.2489 8.6634 8.6634 k = 0.6250-0.0722 0.4082 ( 6118 PWs) bands (ev): -49.4217 -49.4217 -49.4213 -49.4213 -21.4706 -21.4706 -21.4681 -21.4681 -21.2995 -21.2995 -21.2965 -21.2965 -21.2833 -21.2833 -21.2809 -21.2809 -7.1887 -7.1887 0.0971 0.0971 0.6094 0.6094 1.2505 1.2505 5.2773 5.2773 6.6024 6.6024 8.3106 8.3106 8.7123 8.7123 k = 0.6250-0.0722 0.4082 ( 6118 PWs) bands (ev): -49.4217 -49.4217 -49.4213 -49.4213 -21.4706 -21.4706 -21.4681 -21.4681 -21.2995 -21.2995 -21.2965 -21.2965 -21.2833 -21.2833 -21.2809 -21.2809 -7.1887 -7.1887 0.0971 0.0971 0.6094 0.6094 1.2505 1.2505 5.2773 5.2773 6.6024 6.6024 8.3106 8.3106 8.7123 8.7123 k = 0.6172-0.0677 0.4210 ( 6094 PWs) bands (ev): -49.4217 -49.4217 -49.4213 -49.4213 -21.4705 -21.4705 -21.4681 -21.4681 -21.2994 -21.2994 -21.2964 -21.2964 -21.2832 -21.2832 -21.2808 -21.2808 -7.1887 -7.1887 0.0977 0.0977 0.6096 0.6096 1.2482 1.2482 5.2818 5.2818 6.6041 6.6041 8.3023 8.3023 8.6172 8.6172 k = 0.6094-0.0631 0.4338 ( 6100 PWs) bands (ev): -49.4217 -49.4217 -49.4213 -49.4213 -21.4705 -21.4705 -21.4681 -21.4681 -21.2995 -21.2995 -21.2964 -21.2964 -21.2832 -21.2832 -21.2809 -21.2809 -7.1885 -7.1885 0.0994 0.0994 0.6104 0.6104 1.2415 1.2415 5.2952 5.2952 6.6093 6.6093 8.2775 8.2775 8.5067 8.5067 k = 0.6016-0.0586 0.4465 ( 6105 PWs) bands (ev): -49.4217 -49.4217 -49.4213 -49.4213 -21.4705 -21.4705 -21.4681 -21.4681 -21.2995 -21.2995 -21.2965 -21.2965 -21.2832 -21.2832 -21.2809 -21.2809 -7.1883 -7.1883 0.1022 0.1022 0.6117 0.6117 1.2307 1.2307 5.3171 5.3171 6.6181 6.6181 8.2359 8.2359 8.4018 8.4018 k = 0.5938-0.0541 0.4593 ( 6105 PWs) bands (ev): -49.4217 -49.4217 -49.4213 -49.4213 -21.4705 -21.4705 -21.4682 -21.4682 -21.2994 -21.2994 -21.2965 -21.2965 -21.2832 -21.2832 -21.2809 -21.2809 -7.1879 -7.1879 0.1060 0.1060 0.6134 0.6134 1.2160 1.2160 5.3468 5.3468 6.6307 6.6307 8.1766 8.1766 8.3059 8.3059 k = 0.5859-0.0496 0.4720 ( 6097 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4704 -21.4704 -21.4682 -21.4682 -21.2994 -21.2994 -21.2966 -21.2966 -21.2831 -21.2831 -21.2809 -21.2809 -7.1875 -7.1875 0.1108 0.1108 0.6154 0.6154 1.1982 1.1982 5.3833 5.3833 6.6476 6.6476 8.1008 8.1008 8.2202 8.2202 k = 0.5781-0.0451 0.4848 ( 6104 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4704 -21.4704 -21.4683 -21.4683 -21.2993 -21.2993 -21.2967 -21.2967 -21.2830 -21.2830 -21.2810 -21.2810 -7.1870 -7.1870 0.1165 0.1165 0.6175 0.6175 1.1778 1.1778 5.4254 5.4254 6.6691 6.6691 8.0143 8.0143 8.1412 8.1412 k = 0.5703-0.0406 0.4976 ( 6101 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4703 -21.4703 -21.4683 -21.4683 -21.2993 -21.2993 -21.2967 -21.2967 -21.2830 -21.2830 -21.2810 -21.2810 -7.1864 -7.1864 0.1230 0.1230 0.6197 0.6197 1.1557 1.1557 5.4715 5.4715 6.6961 6.6961 7.9244 7.9244 8.0638 8.0638 k = 0.5625-0.0361 0.5103 ( 6111 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4703 -21.4703 -21.4684 -21.4684 -21.2992 -21.2992 -21.2969 -21.2969 -21.2829 -21.2829 -21.2811 -21.2811 -7.1858 -7.1858 0.1300 0.1300 0.6216 0.6216 1.1326 1.1326 5.5201 5.5201 6.7292 6.7292 7.8356 7.8356 7.9854 7.9854 k = 0.5547-0.0316 0.5231 ( 6105 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4702 -21.4702 -21.4685 -21.4685 -21.2991 -21.2991 -21.2970 -21.2970 -21.2828 -21.2828 -21.2812 -21.2812 -7.1851 -7.1851 0.1375 0.1375 0.6232 0.6232 1.1096 1.1096 5.5690 5.5690 6.7693 6.7693 7.7502 7.7502 7.9054 7.9054 k = 0.5469-0.0271 0.5358 ( 6103 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4701 -21.4701 -21.4686 -21.4686 -21.2990 -21.2990 -21.2971 -21.2971 -21.2827 -21.2827 -21.2812 -21.2812 -7.1845 -7.1845 0.1451 0.1451 0.6241 0.6241 1.0876 1.0876 5.6162 5.6162 6.8176 6.8176 7.6697 7.6697 7.8240 7.8240 k = 0.5391-0.0226 0.5486 ( 6093 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4700 -21.4700 -21.4686 -21.4686 -21.2989 -21.2989 -21.2972 -21.2972 -21.2825 -21.2825 -21.2813 -21.2813 -7.1839 -7.1839 0.1527 0.1527 0.6243 0.6243 1.0675 1.0675 5.6597 5.6597 6.8748 6.8748 7.5950 7.5950 7.7418 7.7418 k = 0.5312-0.0180 0.5613 ( 6098 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4699 -21.4699 -21.4688 -21.4688 -21.2988 -21.2988 -21.2973 -21.2973 -21.2824 -21.2824 -21.2814 -21.2814 -7.1833 -7.1833 0.1597 0.1597 0.6236 0.6236 1.0501 1.0501 5.6974 5.6974 6.9417 6.9417 7.5269 7.5269 7.6595 7.6595 k = 0.5234-0.0135 0.5741 ( 6092 PWs) bands (ev): -49.4215 -49.4215 -49.4214 -49.4214 -21.4698 -21.4698 -21.4688 -21.4688 -21.2987 -21.2987 -21.2974 -21.2974 -21.2823 -21.2823 -21.2815 -21.2815 -7.1829 -7.1829 0.1660 0.1660 0.6222 0.6222 1.0362 1.0362 5.7279 5.7279 7.0185 7.0185 7.4656 7.4656 7.5781 7.5781 k = 0.5156-0.0090 0.5869 ( 6090 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4697 -21.4697 -21.4689 -21.4689 -21.2986 -21.2986 -21.2975 -21.2975 -21.2822 -21.2822 -21.2817 -21.2817 -7.1825 -7.1825 0.1709 0.1709 0.6205 0.6205 1.0261 1.0261 5.7500 5.7500 7.1045 7.1045 7.4113 7.4113 7.4992 7.4992 k = 0.5078-0.0045 0.5996 ( 6080 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4696 -21.4696 -21.4690 -21.4690 -21.2985 -21.2985 -21.2976 -21.2976 -21.2820 -21.2820 -21.2817 -21.2817 -7.1822 -7.1822 0.1742 0.1742 0.6189 0.6189 1.0201 1.0201 5.7632 5.7632 7.1952 7.1952 7.3647 7.3647 7.4270 7.4270 k = 0.5000-0.0000 0.6124 ( 6080 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4696 -21.4696 -21.4690 -21.4690 -21.2984 -21.2984 -21.2976 -21.2976 -21.2819 -21.2819 -21.2819 -21.2819 -7.1821 -7.1821 0.1753 0.1753 0.6182 0.6182 1.0182 1.0182 5.7675 5.7675 7.2522 7.2522 7.3449 7.3449 7.3807 7.3807 k = 0.5000-0.0000 0.6124 ( 6080 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4696 -21.4696 -21.4690 -21.4690 -21.2984 -21.2984 -21.2976 -21.2976 -21.2819 -21.2819 -21.2819 -21.2819 -7.1821 -7.1821 0.1753 0.1753 0.6182 0.6182 1.0182 1.0182 5.7675 5.7675 7.2522 7.2522 7.3449 7.3449 7.3807 7.3807 k = 0.5000 0.0093 0.5992 ( 6080 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4696 -21.4696 -21.4690 -21.4690 -21.2984 -21.2984 -21.2976 -21.2976 -21.2819 -21.2819 -21.2819 -21.2819 -7.1823 -7.1823 0.1750 0.1750 0.6175 0.6175 1.0211 1.0211 5.7689 5.7689 7.2172 7.2172 7.3275 7.3275 7.4362 7.4362 k = 0.5000 0.0186 0.5860 ( 6088 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4696 -21.4696 -21.4690 -21.4690 -21.2984 -21.2984 -21.2976 -21.2976 -21.2820 -21.2820 -21.2819 -21.2819 -7.1829 -7.1829 0.1740 0.1740 0.6154 0.6154 1.0298 1.0298 5.7729 5.7729 7.1443 7.1443 7.3283 7.3283 7.5172 7.5172 k = 0.5000 0.0279 0.5729 ( 6096 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4696 -21.4696 -21.4691 -21.4691 -21.2984 -21.2984 -21.2976 -21.2976 -21.2821 -21.2821 -21.2820 -21.2820 -7.1839 -7.1839 0.1722 0.1722 0.6128 0.6128 1.0437 1.0437 5.7797 5.7797 7.0632 7.0632 7.3392 7.3392 7.6020 7.6020 k = 0.5000 0.0372 0.5597 ( 6100 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4696 -21.4696 -21.4690 -21.4690 -21.2983 -21.2983 -21.2975 -21.2975 -21.2822 -21.2822 -21.2820 -21.2820 -7.1852 -7.1852 0.1690 0.1690 0.6110 0.6110 1.0618 1.0618 5.7893 5.7893 6.9801 6.9801 7.3562 7.3562 7.6875 7.6875 k = 0.5000 0.0466 0.5465 ( 6106 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4696 -21.4696 -21.4690 -21.4690 -21.2983 -21.2983 -21.2974 -21.2974 -21.2823 -21.2823 -21.2821 -21.2821 -7.1869 -7.1869 0.1640 0.1640 0.6111 0.6111 1.0833 1.0833 5.8018 5.8018 6.8967 6.8967 7.3783 7.3783 7.7722 7.7722 k = 0.5000 0.0559 0.5334 ( 6106 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4695 -21.4695 -21.4690 -21.4690 -21.2982 -21.2982 -21.2973 -21.2973 -21.2824 -21.2824 -21.2823 -21.2823 -7.1889 -7.1889 0.1570 0.1570 0.6142 0.6142 1.1074 1.1074 5.8174 5.8174 6.8132 6.8132 7.4050 7.4050 7.8547 7.8547 k = 0.5000 0.0652 0.5202 ( 6106 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4695 -21.4695 -21.4690 -21.4690 -21.2980 -21.2980 -21.2972 -21.2972 -21.2825 -21.2825 -21.2824 -21.2824 -7.1912 -7.1912 0.1475 0.1475 0.6213 0.6213 1.1334 1.1334 5.8361 5.8361 6.7299 6.7299 7.4357 7.4357 7.9330 7.9330 k = 0.5000 0.0745 0.5070 ( 6108 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4695 -21.4695 -21.4690 -21.4690 -21.2979 -21.2979 -21.2970 -21.2970 -21.2827 -21.2827 -21.2825 -21.2825 -7.1938 -7.1938 0.1355 0.1355 0.6328 0.6328 1.1607 1.1607 5.8580 5.8580 6.6466 6.6466 7.4702 7.4702 8.0042 8.0042 k = 0.5000 0.0838 0.4938 ( 6108 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4694 -21.4694 -21.4689 -21.4689 -21.2977 -21.2977 -21.2969 -21.2969 -21.2829 -21.2829 -21.2827 -21.2827 -7.1967 -7.1967 0.1212 0.1212 0.6490 0.6490 1.1887 1.1887 5.8834 5.8834 6.5635 6.5635 7.5078 7.5078 8.0639 8.0639 k = 0.5000 0.0931 0.4807 ( 6108 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4694 -21.4694 -21.4689 -21.4689 -21.2976 -21.2976 -21.2967 -21.2967 -21.2831 -21.2831 -21.2829 -21.2829 -7.1998 -7.1998 0.1047 0.1047 0.6698 0.6698 1.2173 1.2173 5.9123 5.9123 6.4803 6.4803 7.5480 7.5480 8.1058 8.1058 k = 0.5000 0.1024 0.4675 ( 6106 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4693 -21.4693 -21.4689 -21.4689 -21.2974 -21.2974 -21.2965 -21.2965 -21.2833 -21.2833 -21.2831 -21.2831 -7.2031 -7.2031 0.0866 0.0866 0.6949 0.6949 1.2460 1.2460 5.9446 5.9446 6.3971 6.3971 7.5901 7.5901 8.1227 8.1227 k = 0.5000 0.1117 0.4543 ( 6108 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4693 -21.4693 -21.4688 -21.4688 -21.2971 -21.2971 -21.2963 -21.2963 -21.2836 -21.2836 -21.2833 -21.2833 -7.2066 -7.2066 0.0672 0.0672 0.7238 0.7238 1.2746 1.2746 5.9804 5.9804 6.3140 6.3140 7.6332 7.6332 8.1096 8.1096 k = 0.5000 0.1211 0.4412 ( 6110 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4693 -21.4693 -21.4688 -21.4688 -21.2969 -21.2969 -21.2960 -21.2960 -21.2839 -21.2839 -21.2835 -21.2835 -7.2101 -7.2101 0.0470 0.0470 0.7561 0.7561 1.3030 1.3030 6.0188 6.0188 6.2317 6.2317 7.6763 7.6763 8.0678 8.0678 k = 0.5000 0.1304 0.4280 ( 6116 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4692 -21.4692 -21.4688 -21.4688 -21.2967 -21.2967 -21.2958 -21.2958 -21.2841 -21.2841 -21.2838 -21.2838 -7.2138 -7.2138 0.0264 0.0264 0.7911 0.7911 1.3310 1.3310 6.0552 6.0552 6.1550 6.1550 7.7176 7.7176 8.0052 8.0052 k = 0.5000 0.1397 0.4148 ( 6116 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4692 -21.4692 -21.4687 -21.4687 -21.2964 -21.2964 -21.2955 -21.2955 -21.2844 -21.2844 -21.2841 -21.2841 -7.2175 -7.2175 0.0056 0.0056 0.8284 0.8284 1.3587 1.3587 6.0405 6.0405 6.1330 6.1330 7.7528 7.7528 7.9339 7.9339 k = 0.5000 0.1490 0.4017 ( 6118 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4691 -21.4691 -21.4687 -21.4687 -21.2961 -21.2961 -21.2952 -21.2952 -21.2848 -21.2848 -21.2844 -21.2844 -7.2212 -7.2212 -0.0149 -0.0149 0.8672 0.8672 1.3860 1.3860 5.9648 5.9648 6.1757 6.1757 7.7647 7.7647 7.8774 7.8774 k = 0.5000 0.1583 0.3885 ( 6128 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4691 -21.4691 -21.4687 -21.4687 -21.2959 -21.2959 -21.2950 -21.2950 -21.2851 -21.2851 -21.2847 -21.2847 -7.2249 -7.2249 -0.0350 -0.0350 0.9070 0.9070 1.4129 1.4129 5.8820 5.8820 6.2295 6.2295 7.7189 7.7189 7.8738 7.8738 k = 0.5000 0.1676 0.3753 ( 6122 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4690 -21.4690 -21.4686 -21.4686 -21.2955 -21.2955 -21.2946 -21.2946 -21.2854 -21.2854 -21.2850 -21.2850 -7.2285 -7.2285 -0.0544 -0.0544 0.9471 0.9471 1.4394 1.4394 5.7983 5.7983 6.2883 6.2883 7.6450 7.6450 7.8954 7.8954 k = 0.5000 0.1769 0.3622 ( 6118 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4690 -21.4690 -21.4686 -21.4686 -21.2952 -21.2952 -21.2943 -21.2943 -21.2858 -21.2858 -21.2853 -21.2853 -7.2321 -7.2321 -0.0729 -0.0729 0.9868 0.9868 1.4657 1.4657 5.7152 5.7152 6.3512 6.3512 7.5687 7.5687 7.9172 7.9172 k = 0.5000 0.1862 0.3490 ( 6116 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4689 -21.4689 -21.4686 -21.4686 -21.2949 -21.2949 -21.2940 -21.2940 -21.2861 -21.2861 -21.2856 -21.2856 -7.2354 -7.2354 -0.0904 -0.0904 1.0254 1.0254 1.4917 1.4917 5.6335 5.6335 6.4176 6.4176 7.4958 7.4958 7.9333 7.9333 k = 0.5000 0.1956 0.3358 ( 6116 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4688 -21.4688 -21.4685 -21.4685 -21.2945 -21.2945 -21.2936 -21.2936 -21.2865 -21.2865 -21.2860 -21.2860 -7.2386 -7.2386 -0.1067 -0.1067 1.0623 1.0623 1.5175 1.5175 5.5541 5.5541 6.4871 6.4871 7.4283 7.4283 7.9412 7.9412 k = 0.5000 0.2049 0.3226 ( 6122 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4688 -21.4688 -21.4685 -21.4685 -21.2942 -21.2942 -21.2933 -21.2933 -21.2869 -21.2869 -21.2863 -21.2863 -7.2416 -7.2416 -0.1218 -0.1218 1.0969 1.0969 1.5429 1.5429 5.4779 5.4779 6.5593 6.5593 7.3669 7.3669 7.9396 7.9396 k = 0.5000 0.2142 0.3095 ( 6114 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4687 -21.4687 -21.4685 -21.4685 -21.2938 -21.2938 -21.2929 -21.2929 -21.2872 -21.2872 -21.2867 -21.2867 -7.2444 -7.2444 -0.1354 -0.1354 1.1287 1.1287 1.5678 1.5678 5.4058 5.4058 6.6337 6.6337 7.3121 7.3121 7.9279 7.9279 k = 0.5000 0.2235 0.2963 ( 6122 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4687 -21.4687 -21.4685 -21.4685 -21.2934 -21.2934 -21.2926 -21.2926 -21.2877 -21.2877 -21.2871 -21.2871 -7.2469 -7.2469 -0.1477 -0.1477 1.1571 1.1571 1.5919 1.5919 5.3389 5.3389 6.7095 6.7095 7.2639 7.2639 7.9060 7.9060 k = 0.5000 0.2328 0.2831 ( 6122 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4687 -21.4687 -21.4685 -21.4685 -21.2931 -21.2931 -21.2922 -21.2922 -21.2881 -21.2881 -21.2874 -21.2874 -7.2492 -7.2492 -0.1584 -0.1584 1.1819 1.1819 1.6146 1.6146 5.2782 5.2782 6.7857 6.7857 7.2225 7.2225 7.8748 7.8748 k = 0.5000 0.2421 0.2700 ( 6122 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4686 -21.4686 -21.4685 -21.4685 -21.2927 -21.2927 -21.2918 -21.2918 -21.2885 -21.2885 -21.2878 -21.2878 -7.2511 -7.2511 -0.1676 -0.1676 1.2029 1.2029 1.6355 1.6355 5.2247 5.2247 6.8610 6.8610 7.1876 7.1876 7.8358 7.8358 k = 0.5000 0.2514 0.2568 ( 6124 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4686 -21.4686 -21.4685 -21.4685 -21.2923 -21.2923 -21.2915 -21.2915 -21.2889 -21.2889 -21.2882 -21.2882 -7.2527 -7.2527 -0.1751 -0.1751 1.2200 1.2200 1.6538 1.6538 5.1794 5.1794 6.9335 6.9335 7.1594 7.1594 7.7917 7.7917 k = 0.5000 0.2607 0.2436 ( 6122 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4686 -21.4686 -21.4685 -21.4685 -21.2919 -21.2919 -21.2911 -21.2911 -21.2892 -21.2892 -21.2886 -21.2886 -7.2539 -7.2539 -0.1811 -0.1811 1.2333 1.2333 1.6690 1.6690 5.1432 5.1432 7.0000 7.0000 7.1376 7.1376 7.7461 7.7461 k = 0.5000 0.2701 0.2305 ( 6128 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4686 -21.4686 -21.4685 -21.4685 -21.2916 -21.2916 -21.2907 -21.2907 -21.2896 -21.2896 -21.2889 -21.2889 -7.2548 -7.2548 -0.1853 -0.1853 1.2427 1.2427 1.6803 1.6803 5.1167 5.1167 7.0556 7.0556 7.1223 7.1223 7.7045 7.7045 k = 0.5000 0.2794 0.2173 ( 6122 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4685 -21.4685 -21.4685 -21.4685 -21.2912 -21.2912 -21.2904 -21.2904 -21.2900 -21.2900 -21.2892 -21.2892 -7.2554 -7.2554 -0.1879 -0.1879 1.2483 1.2483 1.6873 1.6873 5.1006 5.1006 7.0927 7.0927 7.1147 7.1147 7.6741 7.6741 k = 0.5000 0.2887 0.2041 ( 6116 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4685 -21.4685 -21.4685 -21.4685 -21.2910 -21.2910 -21.2902 -21.2902 -21.2901 -21.2901 -21.2894 -21.2894 -7.2556 -7.2556 -0.1887 -0.1887 1.2502 1.2502 1.6897 1.6897 5.0952 5.0952 7.1024 7.1024 7.1160 7.1160 7.6628 7.6628 k = 0.5000 0.2887 0.2041 ( 6116 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4685 -21.4685 -21.4685 -21.4685 -21.2910 -21.2910 -21.2902 -21.2902 -21.2901 -21.2901 -21.2894 -21.2894 -7.2556 -7.2556 -0.1887 -0.1887 1.2502 1.2502 1.6897 1.6897 5.0952 5.0952 7.1024 7.1024 7.1160 7.1160 7.6628 7.6628 k = 0.4954 0.2860 0.2192 ( 6124 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4685 -21.4685 -21.4685 -21.4685 -21.2912 -21.2912 -21.2904 -21.2904 -21.2900 -21.2900 -21.2893 -21.2893 -7.2554 -7.2554 -0.1879 -0.1879 1.2483 1.2483 1.6873 1.6873 5.1005 5.1005 7.0928 7.0928 7.1147 7.1147 7.6740 7.6740 k = 0.4907 0.2833 0.2344 ( 6127 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4686 -21.4686 -21.4685 -21.4685 -21.2915 -21.2915 -21.2907 -21.2907 -21.2896 -21.2896 -21.2889 -21.2889 -7.2548 -7.2548 -0.1853 -0.1853 1.2428 1.2428 1.6804 1.6804 5.1165 5.1165 7.0562 7.0562 7.1222 7.1222 7.7041 7.7041 k = 0.4861 0.2807 0.2495 ( 6121 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4686 -21.4686 -21.4685 -21.4685 -21.2919 -21.2919 -21.2911 -21.2911 -21.2892 -21.2892 -21.2886 -21.2886 -7.2540 -7.2540 -0.1811 -0.1811 1.2335 1.2335 1.6692 1.6692 5.1426 5.1426 7.0012 7.0012 7.1371 7.1371 7.7454 7.7454 k = 0.4815 0.2780 0.2646 ( 6120 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4686 -21.4686 -21.4685 -21.4685 -21.2923 -21.2923 -21.2914 -21.2914 -21.2889 -21.2889 -21.2882 -21.2882 -7.2527 -7.2527 -0.1753 -0.1753 1.2204 1.2204 1.6542 1.6542 5.1784 5.1784 6.9356 6.9356 7.1582 7.1582 7.7907 7.7907 k = 0.4769 0.2753 0.2797 ( 6120 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4686 -21.4686 -21.4685 -21.4685 -21.2927 -21.2927 -21.2918 -21.2918 -21.2885 -21.2885 -21.2878 -21.2878 -7.2511 -7.2511 -0.1678 -0.1678 1.2034 1.2034 1.6361 1.6361 5.2231 5.2231 6.8645 6.8645 7.1854 7.1854 7.8349 7.8349 k = 0.4722 0.2726 0.2948 ( 6120 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4687 -21.4687 -21.4685 -21.4685 -21.2930 -21.2930 -21.2922 -21.2922 -21.2881 -21.2881 -21.2874 -21.2874 -7.2492 -7.2492 -0.1588 -0.1588 1.1825 1.1825 1.6156 1.6156 5.2756 5.2756 6.7911 6.7911 7.2185 7.2185 7.8741 7.8741 k = 0.4676 0.2700 0.3100 ( 6120 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4687 -21.4687 -21.4685 -21.4685 -21.2934 -21.2934 -21.2926 -21.2926 -21.2877 -21.2877 -21.2871 -21.2871 -7.2470 -7.2470 -0.1481 -0.1481 1.1577 1.1577 1.5934 1.5934 5.3345 5.3345 6.7181 6.7181 7.2573 7.2573 7.9060 7.9060 k = 0.4630 0.2673 0.3251 ( 6121 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4688 -21.4688 -21.4685 -21.4685 -21.2938 -21.2938 -21.2929 -21.2929 -21.2873 -21.2873 -21.2867 -21.2867 -7.2445 -7.2445 -0.1360 -0.1360 1.1292 1.1292 1.5702 1.5702 5.3984 5.3984 6.6475 6.6475 7.3016 7.3016 7.9291 7.9291 k = 0.4583 0.2646 0.3402 ( 6131 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4688 -21.4688 -21.4685 -21.4685 -21.2942 -21.2942 -21.2933 -21.2933 -21.2869 -21.2869 -21.2864 -21.2864 -7.2418 -7.2418 -0.1225 -0.1225 1.0971 1.0971 1.5466 1.5466 5.4650 5.4650 6.5813 6.5813 7.3513 7.3513 7.9426 7.9426 k = 0.4537 0.2619 0.3553 ( 6121 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4689 -21.4689 -21.4685 -21.4685 -21.2945 -21.2945 -21.2936 -21.2936 -21.2865 -21.2865 -21.2860 -21.2860 -7.2388 -7.2388 -0.1076 -0.1076 1.0617 1.0617 1.5231 1.5231 5.5316 5.5316 6.5222 6.5222 7.4062 7.4062 7.9465 7.9465 k = 0.4491 0.2593 0.3704 ( 6118 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4689 -21.4689 -21.4685 -21.4685 -21.2949 -21.2949 -21.2939 -21.2939 -21.2862 -21.2862 -21.2856 -21.2856 -7.2357 -7.2357 -0.0915 -0.0915 1.0236 1.0236 1.5000 1.5000 5.5946 5.5946 6.4732 6.4732 7.4660 7.4660 7.9414 7.9414 k = 0.4444 0.2566 0.3856 ( 6128 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4690 -21.4690 -21.4686 -21.4686 -21.2952 -21.2952 -21.2943 -21.2943 -21.2858 -21.2858 -21.2853 -21.2853 -7.2323 -7.2323 -0.0743 -0.0743 0.9833 0.9833 1.4775 1.4775 5.6489 5.6489 6.4386 6.4386 7.5303 7.5303 7.9288 7.9288 k = 0.4398 0.2539 0.4007 ( 6125 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4691 -21.4691 -21.4686 -21.4686 -21.2956 -21.2956 -21.2946 -21.2946 -21.2855 -21.2855 -21.2850 -21.2850 -7.2288 -7.2288 -0.0561 -0.0561 0.9414 0.9414 1.4558 1.4558 5.6892 5.6892 6.4229 6.4229 7.5985 7.5985 7.9106 7.9106 k = 0.4352 0.2513 0.4158 ( 6125 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4691 -21.4691 -21.4686 -21.4686 -21.2959 -21.2959 -21.2949 -21.2949 -21.2852 -21.2852 -21.2847 -21.2847 -7.2253 -7.2253 -0.0371 -0.0371 0.8985 0.8985 1.4349 1.4349 5.7106 5.7106 6.4295 6.4295 7.6697 7.6697 7.8894 7.8894 k = 0.4306 0.2486 0.4309 ( 6110 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4692 -21.4692 -21.4686 -21.4686 -21.2962 -21.2962 -21.2951 -21.2951 -21.2848 -21.2848 -21.2843 -21.2843 -7.2216 -7.2216 -0.0176 -0.0176 0.8555 0.8555 1.4149 1.4149 5.7120 5.7120 6.4582 6.4582 7.7401 7.7401 7.8712 7.8712 k = 0.4259 0.2459 0.4460 ( 6105 PWs) bands (ev): -49.4215 -49.4215 -49.4215 -49.4215 -21.4693 -21.4693 -21.4686 -21.4686 -21.2965 -21.2965 -21.2953 -21.2953 -21.2845 -21.2845 -21.2840 -21.2840 -7.2180 -7.2180 0.0022 0.0022 0.8130 0.8130 1.3958 1.3958 5.6961 5.6961 6.5041 6.5041 7.7911 7.7911 7.8770 7.8770 k = 0.4213 0.2432 0.4612 ( 6111 PWs) bands (ev): -49.4216 -49.4216 -49.4215 -49.4215 -21.4694 -21.4694 -21.4686 -21.4686 -21.2968 -21.2968 -21.2956 -21.2956 -21.2843 -21.2843 -21.2837 -21.2837 -7.2144 -7.2144 0.0220 0.0220 0.7719 0.7719 1.3775 1.3775 5.6678 5.6678 6.5596 6.5596 7.7966 7.7966 7.9360 7.9360 k = 0.4167 0.2406 0.4763 ( 6104 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4694 -21.4694 -21.4686 -21.4686 -21.2971 -21.2971 -21.2957 -21.2957 -21.2841 -21.2841 -21.2833 -21.2833 -7.2108 -7.2108 0.0413 0.0413 0.7328 0.7328 1.3602 1.3602 5.6315 5.6315 6.6169 6.6169 7.7919 7.7919 8.0162 8.0162 k = 0.4120 0.2379 0.4914 ( 6102 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4695 -21.4695 -21.4686 -21.4686 -21.2974 -21.2974 -21.2959 -21.2959 -21.2839 -21.2839 -21.2830 -21.2830 -7.2074 -7.2074 0.0595 0.0595 0.6967 0.6967 1.3438 1.3438 5.5907 5.5907 6.6687 6.6687 7.7964 7.7964 8.1019 8.1019 k = 0.4074 0.2352 0.5065 ( 6100 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4696 -21.4696 -21.4685 -21.4685 -21.2977 -21.2977 -21.2961 -21.2961 -21.2837 -21.2837 -21.2827 -21.2827 -7.2041 -7.2041 0.0761 0.0761 0.6645 0.6645 1.3283 1.3283 5.5480 5.5480 6.7089 6.7089 7.8166 7.8166 8.1896 8.1896 k = 0.4028 0.2325 0.5217 ( 6092 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4697 -21.4697 -21.4685 -21.4685 -21.2980 -21.2980 -21.2962 -21.2962 -21.2835 -21.2835 -21.2824 -21.2824 -7.2010 -7.2010 0.0902 0.0902 0.6371 0.6371 1.3138 1.3138 5.5047 5.5047 6.7335 6.7335 7.8556 7.8556 8.2775 8.2775 k = 0.3981 0.2299 0.5368 ( 6097 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4699 -21.4699 -21.4684 -21.4684 -21.2983 -21.2983 -21.2963 -21.2963 -21.2834 -21.2834 -21.2821 -21.2821 -7.1981 -7.1981 0.1012 0.1012 0.6155 0.6155 1.3004 1.3004 5.4621 5.4621 6.7413 6.7413 7.9138 7.9138 8.3641 8.3641 k = 0.3935 0.2272 0.5519 ( 6096 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4700 -21.4700 -21.4684 -21.4684 -21.2985 -21.2985 -21.2963 -21.2963 -21.2833 -21.2833 -21.2818 -21.2818 -7.1955 -7.1955 0.1084 0.1084 0.6005 0.6005 1.2880 1.2880 5.4209 5.4209 6.7334 6.7334 7.9885 7.9885 8.4478 8.4478 k = 0.3889 0.2245 0.5670 ( 6100 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4701 -21.4701 -21.4683 -21.4683 -21.2988 -21.2988 -21.2964 -21.2964 -21.2833 -21.2833 -21.2816 -21.2816 -7.1933 -7.1933 0.1113 0.1113 0.5926 0.5926 1.2767 1.2767 5.3814 5.3814 6.7125 6.7125 8.0747 8.0747 8.5269 8.5269 k = 0.3843 0.2219 0.5821 ( 6098 PWs) bands (ev): -49.4216 -49.4216 -49.4214 -49.4214 -21.4702 -21.4702 -21.4683 -21.4683 -21.2990 -21.2990 -21.2965 -21.2965 -21.2832 -21.2832 -21.2813 -21.2813 -7.1913 -7.1913 0.1100 0.1100 0.5918 0.5918 1.2667 1.2667 5.3442 5.3442 6.6819 6.6819 8.1651 8.1651 8.5996 8.5996 k = 0.3796 0.2192 0.5973 ( 6090 PWs) bands (ev): -49.4216 -49.4216 -49.4213 -49.4213 -21.4704 -21.4704 -21.4682 -21.4682 -21.2992 -21.2992 -21.2964 -21.2964 -21.2832 -21.2832 -21.2811 -21.2811 -7.1898 -7.1898 0.1050 0.1050 0.5977 0.5977 1.2579 1.2579 5.3094 5.3094 6.6444 6.6444 8.2489 8.2489 8.6634 8.6634 k = 0.3750 0.2165 0.6124 ( 6118 PWs) bands (ev): -49.4217 -49.4217 -49.4213 -49.4213 -21.4706 -21.4706 -21.4681 -21.4681 -21.2995 -21.2995 -21.2965 -21.2965 -21.2833 -21.2833 -21.2809 -21.2809 -7.1887 -7.1887 0.0971 0.0971 0.6094 0.6094 1.2505 1.2505 5.2773 5.2773 6.6024 6.6024 8.3106 8.3106 8.7123 8.7123 k = 0.6250-0.0722 0.4082 ( 6118 PWs) bands (ev): -49.4217 -49.4217 -49.4213 -49.4213 -21.4706 -21.4706 -21.4681 -21.4681 -21.2995 -21.2995 -21.2965 -21.2965 -21.2833 -21.2833 -21.2809 -21.2809 -7.1887 -7.1887 0.0971 0.0971 0.6094 0.6094 1.2505 1.2505 5.2773 5.2773 6.6024 6.6024 8.3106 8.3106 8.7123 8.7123 k = 0.6172-0.0857 0.4082 ( 6094 PWs) bands (ev): -49.4217 -49.4217 -49.4213 -49.4213 -21.4707 -21.4707 -21.4679 -21.4679 -21.2998 -21.2998 -21.2963 -21.2963 -21.2833 -21.2833 -21.2805 -21.2805 -7.1874 -7.1874 0.0815 0.0815 0.6351 0.6351 1.2397 1.2397 5.2258 5.2258 6.5256 6.5256 8.3870 8.3870 8.7786 8.7786 k = 0.6094-0.0992 0.4082 ( 6094 PWs) bands (ev): -49.4217 -49.4217 -49.4213 -49.4213 -21.4710 -21.4710 -21.4677 -21.4677 -21.3002 -21.3002 -21.2962 -21.2962 -21.2833 -21.2833 -21.2801 -21.2801 -7.1863 -7.1863 0.0651 0.0651 0.6632 0.6632 1.2305 1.2305 5.1752 5.1752 6.4442 6.4442 8.4637 8.4637 8.8494 8.8494 k = 0.6016-0.1128 0.4082 ( 6090 PWs) bands (ev): -49.4217 -49.4217 -49.4213 -49.4213 -21.4712 -21.4712 -21.4675 -21.4675 -21.3005 -21.3005 -21.2962 -21.2962 -21.2834 -21.2834 -21.2797 -21.2797 -7.1855 -7.1855 0.0486 0.0486 0.6928 0.6928 1.2229 1.2229 5.1254 5.1254 6.3610 6.3610 8.5406 8.5406 8.9279 8.9279 k = 0.5938-0.1263 0.4082 ( 6096 PWs) bands (ev): -49.4218 -49.4218 -49.4212 -49.4212 -21.4714 -21.4714 -21.4674 -21.4674 -21.3008 -21.3008 -21.2961 -21.2961 -21.2834 -21.2834 -21.2794 -21.2794 -7.1848 -7.1848 0.0323 0.0323 0.7230 0.7230 1.2172 1.2172 5.0766 5.0766 6.2786 6.2786 8.6174 8.6174 9.0129 9.0129 k = 0.5859-0.1398 0.4082 ( 6100 PWs) bands (ev): -49.4218 -49.4218 -49.4212 -49.4212 -21.4716 -21.4716 -21.4673 -21.4673 -21.3011 -21.3011 -21.2961 -21.2961 -21.2835 -21.2835 -21.2791 -21.2791 -7.1842 -7.1842 0.0165 0.0165 0.7527 0.7527 1.2136 1.2136 5.0288 5.0288 6.1988 6.1988 8.6936 8.6936 9.1029 9.1029 k = 0.5781-0.1534 0.4082 ( 6104 PWs) bands (ev): -49.4218 -49.4218 -49.4212 -49.4212 -21.4717 -21.4717 -21.4672 -21.4672 -21.3013 -21.3013 -21.2961 -21.2961 -21.2835 -21.2835 -21.2789 -21.2789 -7.1839 -7.1839 0.0015 0.0015 0.7811 0.7811 1.2122 1.2122 4.9823 4.9823 6.1232 6.1232 8.7686 8.7686 9.1961 9.1961 k = 0.5703-0.1669 0.4082 ( 6100 PWs) bands (ev): -49.4218 -49.4218 -49.4212 -49.4212 -21.4719 -21.4719 -21.4671 -21.4671 -21.3016 -21.3016 -21.2960 -21.2960 -21.2835 -21.2835 -21.2786 -21.2786 -7.1836 -7.1836 -0.0125 -0.0125 0.8075 0.8075 1.2132 1.2132 4.9374 4.9374 6.0531 6.0531 8.8415 8.8415 9.2911 9.2911 k = 0.5625-0.1804 0.4082 ( 6108 PWs) bands (ev): -49.4218 -49.4218 -49.4212 -49.4212 -21.4720 -21.4720 -21.4670 -21.4670 -21.3018 -21.3018 -21.2960 -21.2960 -21.2836 -21.2836 -21.2784 -21.2784 -7.1834 -7.1834 -0.0254 -0.0254 0.8311 0.8311 1.2165 1.2165 4.8946 4.8946 5.9893 5.9893 8.9116 8.9116 9.3863 9.3863 k = 0.5547-0.1940 0.4082 ( 6096 PWs) bands (ev): -49.4218 -49.4218 -49.4211 -49.4211 -21.4721 -21.4721 -21.4669 -21.4669 -21.3019 -21.3019 -21.2959 -21.2959 -21.2836 -21.2836 -21.2782 -21.2782 -7.1833 -7.1833 -0.0369 -0.0369 0.8516 0.8516 1.2219 1.2219 4.8543 4.8543 5.9325 5.9325 8.9777 8.9777 9.4798 9.4798 k = 0.5469-0.2075 0.4082 ( 6100 PWs) bands (ev): -49.4219 -49.4219 -49.4211 -49.4211 -21.4723 -21.4723 -21.4668 -21.4668 -21.3021 -21.3021 -21.2959 -21.2959 -21.2836 -21.2836 -21.2780 -21.2780 -7.1833 -7.1833 -0.0472 -0.0472 0.8686 0.8686 1.2290 1.2290 4.8172 4.8172 5.8830 5.8830 9.0387 9.0387 9.5698 9.5698 k = 0.5391-0.2210 0.4082 ( 6106 PWs) bands (ev): -49.4219 -49.4219 -49.4211 -49.4211 -21.4723 -21.4723 -21.4668 -21.4668 -21.3022 -21.3022 -21.2959 -21.2959 -21.2836 -21.2836 -21.2779 -21.2779 -7.1832 -7.1832 -0.0559 -0.0559 0.8823 0.8823 1.2370 1.2370 4.7841 4.7841 5.8411 5.8411 9.0934 9.0934 9.6539 9.6539 k = 0.5312-0.2345 0.4082 ( 6106 PWs) bands (ev): -49.4219 -49.4219 -49.4211 -49.4211 -21.4724 -21.4724 -21.4667 -21.4667 -21.3023 -21.3023 -21.2959 -21.2959 -21.2836 -21.2836 -21.2778 -21.2778 -7.1833 -7.1833 -0.0632 -0.0632 0.8929 0.8929 1.2452 1.2452 4.7558 4.7558 5.8069 5.8069 9.1405 9.1405 9.7294 9.7294 k = 0.5234-0.2481 0.4082 ( 6090 PWs) bands (ev): -49.4219 -49.4219 -49.4211 -49.4211 -21.4724 -21.4724 -21.4667 -21.4667 -21.3023 -21.3023 -21.2958 -21.2958 -21.2835 -21.2835 -21.2777 -21.2777 -7.1833 -7.1833 -0.0689 -0.0689 0.9006 0.9006 1.2527 1.2527 4.7329 4.7329 5.7804 5.7804 9.1788 9.1788 9.7932 9.7932 k = 0.5156-0.2616 0.4082 ( 6086 PWs) bands (ev): -49.4219 -49.4219 -49.4211 -49.4211 -21.4724 -21.4724 -21.4667 -21.4667 -21.3024 -21.3024 -21.2958 -21.2958 -21.2835 -21.2835 -21.2776 -21.2776 -7.1833 -7.1833 -0.0729 -0.0729 0.9058 0.9058 1.2587 1.2587 4.7160 4.7160 5.7615 5.7615 9.2072 9.2072 9.8420 9.8420 k = 0.5078-0.2751 0.4082 ( 6074 PWs) bands (ev): -49.4219 -49.4219 -49.4211 -49.4211 -21.4724 -21.4724 -21.4666 -21.4666 -21.3024 -21.3024 -21.2957 -21.2957 -21.2835 -21.2835 -21.2775 -21.2775 -7.1833 -7.1833 -0.0754 -0.0754 0.9088 0.9088 1.2626 1.2626 4.7057 4.7057 5.7502 5.7502 9.2246 9.2246 9.8729 9.8729 k = 0.5000-0.2887 0.4082 ( 6074 PWs) bands (ev): -49.4219 -49.4219 -49.4211 -49.4211 -21.4724 -21.4724 -21.4666 -21.4666 -21.3024 -21.3024 -21.2957 -21.2957 -21.2835 -21.2835 -21.2775 -21.2775 -7.1833 -7.1833 -0.0762 -0.0762 0.9098 0.9098 1.2639 1.2639 4.7022 4.7022 5.7464 5.7464 9.2305 9.2305 9.8834 9.8834 Writing output data file Na2Te.save init_run : 0.18s CPU 0.30s WALL ( 1 calls) electrons : 70.76s CPU 71.90s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 70.75s CPU 71.89s 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 : 0.03s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.04s WALL ( 292 calls) cegterg : 63.42s CPU 64.19s WALL ( 303 calls) Called by sum_band: Called by *egterg: h_psi : 46.44s CPU 47.11s WALL ( 4500 calls) s_psi : 0.78s CPU 0.86s WALL ( 4500 calls) g_psi : 0.12s CPU 0.12s WALL ( 3905 calls) cdiaghg : 15.93s CPU 16.21s WALL ( 4197 calls) cegterg:over : 2.04s CPU 2.03s WALL ( 3905 calls) cegterg:upda : 2.09s CPU 2.18s WALL ( 3905 calls) cegterg:last : 1.14s CPU 1.13s WALL ( 736 calls) cdiaghg:chol : 0.90s CPU 0.96s WALL ( 4197 calls) cdiaghg:inve : 0.52s CPU 0.47s WALL ( 4197 calls) cdiaghg:para : 0.92s CPU 0.93s WALL ( 8394 calls) Called by h_psi: h_psi:vloc : 44.22s CPU 44.82s WALL ( 4500 calls) h_psi:vnl : 2.10s CPU 2.18s WALL ( 4500 calls) add_vuspsi : 1.03s CPU 1.05s WALL ( 4500 calls) General routines calbec : 1.04s CPU 1.12s WALL ( 4500 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 41.92s CPU 42.32s WALL ( 298800 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.17s WALL ( 584 calls) Parallel routines fft_scatter : 11.96s CPU 12.11s WALL ( 298823 calls) PWSCF : 1m22.06s CPU 1m33.10s WALL This run was terminated on: 20:56:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=