Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:42:17 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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: ./KClO4.save/ file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 62 35 10 1922 849 129 Max 63 36 11 1926 859 133 Sum 2233 1285 367 69281 30731 4693 bravais-lattice index = 14 lattice parameter (alat) = 9.9817 a.u. unit-cell volume = 703.2315 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.981698 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) K 9.00 39.09830 K( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 284 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 2) = ( 0.0116279 -0.0067134 0.0094941), wk = 0.0035211 k( 3) = ( 0.0232558 -0.0134267 0.0189883), wk = 0.0035211 k( 4) = ( 0.0348837 -0.0201401 0.0284824), wk = 0.0035211 k( 5) = ( 0.0465116 -0.0268535 0.0379766), wk = 0.0035211 k( 6) = ( 0.0581395 -0.0335669 0.0474707), wk = 0.0035211 k( 7) = ( 0.0697674 -0.0402803 0.0569649), wk = 0.0035211 k( 8) = ( 0.0813954 -0.0469936 0.0664590), wk = 0.0035211 k( 9) = ( 0.0930233 -0.0537070 0.0759532), wk = 0.0035211 k( 10) = ( 0.1046512 -0.0604204 0.0854473), wk = 0.0035211 k( 11) = ( 0.1162791 -0.0671338 0.0949415), wk = 0.0035211 k( 12) = ( 0.1279070 -0.0738471 0.1044356), wk = 0.0035211 k( 13) = ( 0.1395349 -0.0805605 0.1139298), wk = 0.0035211 k( 14) = ( 0.1511628 -0.0872739 0.1234239), wk = 0.0035211 k( 15) = ( 0.1627907 -0.0939873 0.1329180), wk = 0.0035211 k( 16) = ( 0.1744186 -0.1007006 0.1424122), wk = 0.0035211 k( 17) = ( 0.1860465 -0.1074140 0.1519063), wk = 0.0035211 k( 18) = ( 0.1976744 -0.1141274 0.1614005), wk = 0.0035211 k( 19) = ( 0.2093023 -0.1208408 0.1708946), wk = 0.0035211 k( 20) = ( 0.2209302 -0.1275541 0.1803888), wk = 0.0035211 k( 21) = ( 0.2325581 -0.1342675 0.1898829), wk = 0.0035211 k( 22) = ( 0.2441860 -0.1409809 0.1993771), wk = 0.0035211 k( 23) = ( 0.2558140 -0.1476943 0.2088712), wk = 0.0035211 k( 24) = ( 0.2674419 -0.1544076 0.2183654), wk = 0.0035211 k( 25) = ( 0.2790698 -0.1611210 0.2278595), wk = 0.0035211 k( 26) = ( 0.2906977 -0.1678344 0.2373537), wk = 0.0035211 k( 27) = ( 0.3023256 -0.1745478 0.2468478), wk = 0.0035211 k( 28) = ( 0.3139535 -0.1812611 0.2563420), wk = 0.0035211 k( 29) = ( 0.3255814 -0.1879745 0.2658361), wk = 0.0035211 k( 30) = ( 0.3372093 -0.1946879 0.2753302), wk = 0.0035211 k( 31) = ( 0.3488372 -0.2014013 0.2848244), wk = 0.0035211 k( 32) = ( 0.3604651 -0.2081146 0.2943185), wk = 0.0035211 k( 33) = ( 0.3720930 -0.2148280 0.3038127), wk = 0.0035211 k( 34) = ( 0.3837209 -0.2215414 0.3133068), wk = 0.0035211 k( 35) = ( 0.3953488 -0.2282548 0.3228010), wk = 0.0035211 k( 36) = ( 0.4069767 -0.2349681 0.3322951), wk = 0.0035211 k( 37) = ( 0.4186047 -0.2416815 0.3417893), wk = 0.0035211 k( 38) = ( 0.4302326 -0.2483949 0.3512834), wk = 0.0035211 k( 39) = ( 0.4418605 -0.2551083 0.3607776), wk = 0.0035211 k( 40) = ( 0.4534884 -0.2618216 0.3702717), wk = 0.0035211 k( 41) = ( 0.4651163 -0.2685350 0.3797659), wk = 0.0035211 k( 42) = ( 0.4767442 -0.2752484 0.3892600), wk = 0.0035211 k( 43) = ( 0.4883721 -0.2819618 0.3987541), wk = 0.0035211 k( 44) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0035211 k( 45) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0035211 k( 46) = ( 0.5000000 -0.2755535 0.4175267), wk = 0.0035211 k( 47) = ( 0.5000000 -0.2624319 0.4268050), wk = 0.0035211 k( 48) = ( 0.5000000 -0.2493103 0.4360834), wk = 0.0035211 k( 49) = ( 0.5000000 -0.2361887 0.4453618), wk = 0.0035211 k( 50) = ( 0.5000000 -0.2230672 0.4546401), wk = 0.0035211 k( 51) = ( 0.5000000 -0.2099456 0.4639185), wk = 0.0035211 k( 52) = ( 0.5000000 -0.1968240 0.4731969), wk = 0.0035211 k( 53) = ( 0.5000000 -0.1837024 0.4824753), wk = 0.0035211 k( 54) = ( 0.5000000 -0.1705808 0.4917536), wk = 0.0035211 k( 55) = ( 0.5000000 -0.1574592 0.5010320), wk = 0.0035211 k( 56) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0035211 k( 57) = ( 0.5000000 -0.1312160 0.5195887), wk = 0.0035211 k( 58) = ( 0.5000000 -0.1180944 0.5288671), wk = 0.0035211 k( 59) = ( 0.5000000 -0.1049728 0.5381455), wk = 0.0035211 k( 60) = ( 0.5000000 -0.0918512 0.5474238), wk = 0.0035211 k( 61) = ( 0.5000000 -0.0787296 0.5567022), wk = 0.0035211 k( 62) = ( 0.5000000 -0.0656080 0.5659806), wk = 0.0035211 k( 63) = ( 0.5000000 -0.0524864 0.5752590), wk = 0.0035211 k( 64) = ( 0.5000000 -0.0393648 0.5845373), wk = 0.0035211 k( 65) = ( 0.5000000 -0.0262432 0.5938157), wk = 0.0035211 k( 66) = ( 0.5000000 -0.0131216 0.6030941), wk = 0.0035211 k( 67) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0035211 k( 68) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0035211 k( 69) = ( 0.4916667 0.0144338 0.6123724), wk = 0.0035211 k( 70) = ( 0.4833333 0.0288675 0.6123724), wk = 0.0035211 k( 71) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0035211 k( 72) = ( 0.4666667 0.0577350 0.6123724), wk = 0.0035211 k( 73) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0035211 k( 74) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0035211 k( 75) = ( 0.4416667 0.1010363 0.6123724), wk = 0.0035211 k( 76) = ( 0.4333333 0.1154701 0.6123724), wk = 0.0035211 k( 77) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0035211 k( 78) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0035211 k( 79) = ( 0.4083333 0.1587713 0.6123724), wk = 0.0035211 k( 80) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0035211 k( 81) = ( 0.3916667 0.1876388 0.6123724), wk = 0.0035211 k( 82) = ( 0.3833333 0.2020726 0.6123724), wk = 0.0035211 k( 83) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0035211 k( 84) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0035211 k( 85) = ( 0.3666667 0.2116951 0.5987642), wk = 0.0035211 k( 86) = ( 0.3583333 0.2068838 0.5851559), wk = 0.0035211 k( 87) = ( 0.3500000 0.2020726 0.5715476), wk = 0.0035211 k( 88) = ( 0.3416667 0.1972613 0.5579393), wk = 0.0035211 k( 89) = ( 0.3333333 0.1924501 0.5443311), wk = 0.0035211 k( 90) = ( 0.3250000 0.1876388 0.5307228), wk = 0.0035211 k( 91) = ( 0.3166667 0.1828276 0.5171145), wk = 0.0035211 k( 92) = ( 0.3083333 0.1780163 0.5035062), wk = 0.0035211 k( 93) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0035211 k( 94) = ( 0.2916667 0.1683938 0.4762897), wk = 0.0035211 k( 95) = ( 0.2833333 0.1635826 0.4626814), wk = 0.0035211 k( 96) = ( 0.2750000 0.1587713 0.4490731), wk = 0.0035211 k( 97) = ( 0.2666667 0.1539601 0.4354648), wk = 0.0035211 k( 98) = ( 0.2583333 0.1491488 0.4218566), wk = 0.0035211 k( 99) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0035211 k( 100) = ( 0.2416667 0.1395263 0.3946400), wk = 0.0035211 k( 101) = ( 0.2333333 0.1347151 0.3810317), wk = 0.0035211 k( 102) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0035211 k( 103) = ( 0.2166667 0.1250926 0.3538152), wk = 0.0035211 k( 104) = ( 0.2083333 0.1202813 0.3402069), wk = 0.0035211 k( 105) = ( 0.2000000 0.1154701 0.3265986), wk = 0.0035211 k( 106) = ( 0.1916667 0.1106588 0.3129903), wk = 0.0035211 k( 107) = ( 0.1833333 0.1058475 0.2993821), wk = 0.0035211 k( 108) = ( 0.1750000 0.1010363 0.2857738), wk = 0.0035211 k( 109) = ( 0.1666667 0.0962250 0.2721655), wk = 0.0035211 k( 110) = ( 0.1583333 0.0914138 0.2585573), wk = 0.0035211 k( 111) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0035211 k( 112) = ( 0.1416667 0.0817913 0.2313407), wk = 0.0035211 k( 113) = ( 0.1333333 0.0769800 0.2177324), wk = 0.0035211 k( 114) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0035211 k( 115) = ( 0.1166667 0.0673575 0.1905159), wk = 0.0035211 k( 116) = ( 0.1083333 0.0625463 0.1769076), wk = 0.0035211 k( 117) = ( 0.1000000 0.0577350 0.1632993), wk = 0.0035211 k( 118) = ( 0.0916667 0.0529238 0.1496910), wk = 0.0035211 k( 119) = ( 0.0833333 0.0481125 0.1360828), wk = 0.0035211 k( 120) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0035211 k( 121) = ( 0.0666667 0.0384900 0.1088662), wk = 0.0035211 k( 122) = ( 0.0583333 0.0336788 0.0952579), wk = 0.0035211 k( 123) = ( 0.0500000 0.0288675 0.0816497), wk = 0.0035211 k( 124) = ( 0.0416667 0.0240563 0.0680414), wk = 0.0035211 k( 125) = ( 0.0333333 0.0192450 0.0544331), wk = 0.0035211 k( 126) = ( 0.0250000 0.0144338 0.0408248), wk = 0.0035211 k( 127) = ( 0.0166667 0.0096225 0.0272165), wk = 0.0035211 k( 128) = ( 0.0083333 0.0048113 0.0136083), wk = 0.0035211 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 131) = ( 0.0135135 0.0078020 0.0055169), wk = 0.0035211 k( 132) = ( 0.0270270 0.0156041 0.0110337), wk = 0.0035211 k( 133) = ( 0.0405405 0.0234061 0.0165506), wk = 0.0035211 k( 134) = ( 0.0540540 0.0312081 0.0220675), wk = 0.0035211 k( 135) = ( 0.0675676 0.0390102 0.0275843), wk = 0.0035211 k( 136) = ( 0.0810811 0.0468122 0.0331012), wk = 0.0035211 k( 137) = ( 0.0945946 0.0546142 0.0386181), wk = 0.0035211 k( 138) = ( 0.1081081 0.0624162 0.0441350), wk = 0.0035211 k( 139) = ( 0.1216216 0.0702183 0.0496518), wk = 0.0035211 k( 140) = ( 0.1351351 0.0780203 0.0551687), wk = 0.0035211 k( 141) = ( 0.1486486 0.0858223 0.0606856), wk = 0.0035211 k( 142) = ( 0.1621622 0.0936244 0.0662024), wk = 0.0035211 k( 143) = ( 0.1756757 0.1014264 0.0717193), wk = 0.0035211 k( 144) = ( 0.1891892 0.1092284 0.0772362), wk = 0.0035211 k( 145) = ( 0.2027027 0.1170305 0.0827530), wk = 0.0035211 k( 146) = ( 0.2162162 0.1248325 0.0882699), wk = 0.0035211 k( 147) = ( 0.2297297 0.1326345 0.0937868), wk = 0.0035211 k( 148) = ( 0.2432432 0.1404366 0.0993036), wk = 0.0035211 k( 149) = ( 0.2567568 0.1482386 0.1048205), wk = 0.0035211 k( 150) = ( 0.2702703 0.1560406 0.1103374), wk = 0.0035211 k( 151) = ( 0.2837838 0.1638426 0.1158542), wk = 0.0035211 k( 152) = ( 0.2972973 0.1716447 0.1213711), wk = 0.0035211 k( 153) = ( 0.3108108 0.1794467 0.1268880), wk = 0.0035211 k( 154) = ( 0.3243243 0.1872487 0.1324048), wk = 0.0035211 k( 155) = ( 0.3378378 0.1950508 0.1379217), wk = 0.0035211 k( 156) = ( 0.3513514 0.2028528 0.1434386), wk = 0.0035211 k( 157) = ( 0.3648649 0.2106548 0.1489555), wk = 0.0035211 k( 158) = ( 0.3783784 0.2184569 0.1544723), wk = 0.0035211 k( 159) = ( 0.3918919 0.2262589 0.1599892), wk = 0.0035211 k( 160) = ( 0.4054054 0.2340609 0.1655061), wk = 0.0035211 k( 161) = ( 0.4189189 0.2418630 0.1710229), wk = 0.0035211 k( 162) = ( 0.4324324 0.2496650 0.1765398), wk = 0.0035211 k( 163) = ( 0.4459459 0.2574670 0.1820567), wk = 0.0035211 k( 164) = ( 0.4594595 0.2652690 0.1875735), wk = 0.0035211 k( 165) = ( 0.4729730 0.2730711 0.1930904), wk = 0.0035211 k( 166) = ( 0.4864865 0.2808731 0.1986073), wk = 0.0035211 k( 167) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0035211 k( 168) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0035211 k( 169) = ( 0.5048077 0.2747965 0.2119751), wk = 0.0035211 k( 170) = ( 0.5096154 0.2609179 0.2198260), wk = 0.0035211 k( 171) = ( 0.5144231 0.2470393 0.2276769), wk = 0.0035211 k( 172) = ( 0.5192308 0.2331607 0.2355279), wk = 0.0035211 k( 173) = ( 0.5240385 0.2192821 0.2433788), wk = 0.0035211 k( 174) = ( 0.5288462 0.2054035 0.2512297), wk = 0.0035211 k( 175) = ( 0.5336538 0.1915248 0.2590806), wk = 0.0035211 k( 176) = ( 0.5384615 0.1776462 0.2669316), wk = 0.0035211 k( 177) = ( 0.5432692 0.1637676 0.2747825), wk = 0.0035211 k( 178) = ( 0.5480769 0.1498890 0.2826334), wk = 0.0035211 k( 179) = ( 0.5528846 0.1360104 0.2904844), wk = 0.0035211 k( 180) = ( 0.5576923 0.1221318 0.2983353), wk = 0.0035211 k( 181) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0035211 k( 182) = ( 0.5673077 0.0943746 0.3140371), wk = 0.0035211 k( 183) = ( 0.5721154 0.0804960 0.3218881), wk = 0.0035211 k( 184) = ( 0.5769231 0.0666173 0.3297390), wk = 0.0035211 k( 185) = ( 0.5817308 0.0527387 0.3375899), wk = 0.0035211 k( 186) = ( 0.5865385 0.0388601 0.3454409), wk = 0.0035211 k( 187) = ( 0.5913462 0.0249815 0.3532918), wk = 0.0035211 k( 188) = ( 0.5961538 0.0111029 0.3611427), wk = 0.0035211 k( 189) = ( 0.6009615 -0.0027757 0.3689936), wk = 0.0035211 k( 190) = ( 0.6057692 -0.0166543 0.3768446), wk = 0.0035211 k( 191) = ( 0.6105769 -0.0305329 0.3846955), wk = 0.0035211 k( 192) = ( 0.6153846 -0.0444116 0.3925464), wk = 0.0035211 k( 193) = ( 0.6201923 -0.0582902 0.4003974), wk = 0.0035211 k( 194) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0035211 k( 195) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0035211 k( 196) = ( 0.6166667 -0.0673575 0.4218566), wk = 0.0035211 k( 197) = ( 0.6083333 -0.0625463 0.4354648), wk = 0.0035211 k( 198) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0035211 k( 199) = ( 0.5916667 -0.0529238 0.4626814), wk = 0.0035211 k( 200) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0035211 k( 201) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0035211 k( 202) = ( 0.5666667 -0.0384900 0.5035062), wk = 0.0035211 k( 203) = ( 0.5583333 -0.0336788 0.5171145), wk = 0.0035211 k( 204) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0035211 k( 205) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0035211 k( 206) = ( 0.5333333 -0.0192450 0.5579393), wk = 0.0035211 k( 207) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0035211 k( 208) = ( 0.5166667 -0.0096225 0.5851559), wk = 0.0035211 k( 209) = ( 0.5083333 -0.0048113 0.5987642), wk = 0.0035211 k( 210) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0035211 k( 211) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0035211 k( 212) = ( 0.5000000 0.0096225 0.5987642), wk = 0.0035211 k( 213) = ( 0.5000000 0.0192450 0.5851559), wk = 0.0035211 k( 214) = ( 0.5000000 0.0288675 0.5715476), wk = 0.0035211 k( 215) = ( 0.5000000 0.0384900 0.5579393), wk = 0.0035211 k( 216) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0035211 k( 217) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0035211 k( 218) = ( 0.5000000 0.0673575 0.5171145), wk = 0.0035211 k( 219) = ( 0.5000000 0.0769800 0.5035062), wk = 0.0035211 k( 220) = ( 0.5000000 0.0866025 0.4898979), wk = 0.0035211 k( 221) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0035211 k( 222) = ( 0.5000000 0.1058476 0.4626814), wk = 0.0035211 k( 223) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0035211 k( 224) = ( 0.5000000 0.1250926 0.4354648), wk = 0.0035211 k( 225) = ( 0.5000000 0.1347151 0.4218566), wk = 0.0035211 k( 226) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0035211 k( 227) = ( 0.5000000 0.1539601 0.3946400), wk = 0.0035211 k( 228) = ( 0.5000000 0.1635826 0.3810317), wk = 0.0035211 k( 229) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0035211 k( 230) = ( 0.5000000 0.1828276 0.3538152), wk = 0.0035211 k( 231) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0035211 k( 232) = ( 0.5000000 0.2020726 0.3265986), wk = 0.0035211 k( 233) = ( 0.5000000 0.2116951 0.3129904), wk = 0.0035211 k( 234) = ( 0.5000000 0.2213176 0.2993821), wk = 0.0035211 k( 235) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0035211 k( 236) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0035211 k( 237) = ( 0.5000000 0.2501851 0.2585572), wk = 0.0035211 k( 238) = ( 0.5000000 0.2598076 0.2449490), wk = 0.0035211 k( 239) = ( 0.5000000 0.2694301 0.2313407), wk = 0.0035211 k( 240) = ( 0.5000000 0.2790526 0.2177324), wk = 0.0035211 k( 241) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0035211 k( 242) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0035211 k( 243) = ( 0.4951923 0.2858994 0.2198260), wk = 0.0035211 k( 244) = ( 0.4903846 0.2831237 0.2355279), wk = 0.0035211 k( 245) = ( 0.4855769 0.2803480 0.2512297), wk = 0.0035211 k( 246) = ( 0.4807692 0.2775722 0.2669316), wk = 0.0035211 k( 247) = ( 0.4759615 0.2747965 0.2826334), wk = 0.0035211 k( 248) = ( 0.4711538 0.2720208 0.2983353), wk = 0.0035211 k( 249) = ( 0.4663462 0.2692451 0.3140371), wk = 0.0035211 k( 250) = ( 0.4615385 0.2664694 0.3297390), wk = 0.0035211 k( 251) = ( 0.4567308 0.2636936 0.3454409), wk = 0.0035211 k( 252) = ( 0.4519231 0.2609179 0.3611427), wk = 0.0035211 k( 253) = ( 0.4471154 0.2581422 0.3768446), wk = 0.0035211 k( 254) = ( 0.4423077 0.2553665 0.3925464), wk = 0.0035211 k( 255) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0035211 k( 256) = ( 0.4326923 0.2498150 0.4239501), wk = 0.0035211 k( 257) = ( 0.4278846 0.2470393 0.4396520), wk = 0.0035211 k( 258) = ( 0.4230769 0.2442636 0.4553539), wk = 0.0035211 k( 259) = ( 0.4182692 0.2414879 0.4710557), wk = 0.0035211 k( 260) = ( 0.4134615 0.2387121 0.4867576), wk = 0.0035211 k( 261) = ( 0.4086538 0.2359364 0.5024594), wk = 0.0035211 k( 262) = ( 0.4038462 0.2331607 0.5181613), wk = 0.0035211 k( 263) = ( 0.3990385 0.2303850 0.5338632), wk = 0.0035211 k( 264) = ( 0.3942308 0.2276092 0.5495650), wk = 0.0035211 k( 265) = ( 0.3894231 0.2248335 0.5652669), wk = 0.0035211 k( 266) = ( 0.3846154 0.2220578 0.5809687), wk = 0.0035211 k( 267) = ( 0.3798077 0.2192821 0.5966706), wk = 0.0035211 k( 268) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0035211 k( 269) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0035211 k( 270) = ( 0.6166667 -0.0866025 0.4082483), wk = 0.0035211 k( 271) = ( 0.6083333 -0.1010363 0.4082483), wk = 0.0035211 k( 272) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0035211 k( 273) = ( 0.5916667 -0.1299038 0.4082483), wk = 0.0035211 k( 274) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0035211 k( 275) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0035211 k( 276) = ( 0.5666667 -0.1732051 0.4082483), wk = 0.0035211 k( 277) = ( 0.5583333 -0.1876388 0.4082483), wk = 0.0035211 k( 278) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0035211 k( 279) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0035211 k( 280) = ( 0.5333333 -0.2309401 0.4082483), wk = 0.0035211 k( 281) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0035211 k( 282) = ( 0.5166667 -0.2598076 0.4082483), wk = 0.0035211 k( 283) = ( 0.5083333 -0.2742414 0.4082483), wk = 0.0035211 k( 284) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0035211 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 2) = ( 0.0116279 0.0000000 0.0116279), wk = 0.0035211 k( 3) = ( 0.0232558 0.0000000 0.0232558), wk = 0.0035211 k( 4) = ( 0.0348837 0.0000000 0.0348837), wk = 0.0035211 k( 5) = ( 0.0465116 0.0000000 0.0465116), wk = 0.0035211 k( 6) = ( 0.0581395 0.0000000 0.0581395), wk = 0.0035211 k( 7) = ( 0.0697674 0.0000000 0.0697674), wk = 0.0035211 k( 8) = ( 0.0813954 0.0000000 0.0813954), wk = 0.0035211 k( 9) = ( 0.0930233 0.0000000 0.0930233), wk = 0.0035211 k( 10) = ( 0.1046512 0.0000000 0.1046512), wk = 0.0035211 k( 11) = ( 0.1162791 0.0000000 0.1162791), wk = 0.0035211 k( 12) = ( 0.1279070 0.0000000 0.1279070), wk = 0.0035211 k( 13) = ( 0.1395349 0.0000000 0.1395349), wk = 0.0035211 k( 14) = ( 0.1511628 0.0000000 0.1511628), wk = 0.0035211 k( 15) = ( 0.1627907 0.0000000 0.1627907), wk = 0.0035211 k( 16) = ( 0.1744186 0.0000000 0.1744186), wk = 0.0035211 k( 17) = ( 0.1860465 0.0000000 0.1860465), wk = 0.0035211 k( 18) = ( 0.1976744 0.0000000 0.1976744), wk = 0.0035211 k( 19) = ( 0.2093023 0.0000000 0.2093023), wk = 0.0035211 k( 20) = ( 0.2209302 0.0000000 0.2209302), wk = 0.0035211 k( 21) = ( 0.2325581 0.0000000 0.2325581), wk = 0.0035211 k( 22) = ( 0.2441860 0.0000000 0.2441860), wk = 0.0035211 k( 23) = ( 0.2558140 0.0000000 0.2558140), wk = 0.0035211 k( 24) = ( 0.2674419 0.0000000 0.2674419), wk = 0.0035211 k( 25) = ( 0.2790698 0.0000000 0.2790698), wk = 0.0035211 k( 26) = ( 0.2906977 0.0000000 0.2906977), wk = 0.0035211 k( 27) = ( 0.3023256 0.0000000 0.3023256), wk = 0.0035211 k( 28) = ( 0.3139535 0.0000000 0.3139535), wk = 0.0035211 k( 29) = ( 0.3255814 0.0000000 0.3255814), wk = 0.0035211 k( 30) = ( 0.3372093 0.0000000 0.3372093), wk = 0.0035211 k( 31) = ( 0.3488372 0.0000000 0.3488372), wk = 0.0035211 k( 32) = ( 0.3604651 0.0000000 0.3604651), wk = 0.0035211 k( 33) = ( 0.3720930 0.0000000 0.3720930), wk = 0.0035211 k( 34) = ( 0.3837209 0.0000000 0.3837209), wk = 0.0035211 k( 35) = ( 0.3953488 0.0000000 0.3953488), wk = 0.0035211 k( 36) = ( 0.4069767 0.0000000 0.4069767), wk = 0.0035211 k( 37) = ( 0.4186047 0.0000000 0.4186047), wk = 0.0035211 k( 38) = ( 0.4302326 0.0000000 0.4302326), wk = 0.0035211 k( 39) = ( 0.4418605 0.0000000 0.4418605), wk = 0.0035211 k( 40) = ( 0.4534884 0.0000000 0.4534884), wk = 0.0035211 k( 41) = ( 0.4651163 0.0000000 0.4651163), wk = 0.0035211 k( 42) = ( 0.4767442 0.0000000 0.4767442), wk = 0.0035211 k( 43) = ( 0.4883721 0.0000000 0.4883721), wk = 0.0035211 k( 44) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035211 k( 45) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035211 k( 46) = ( 0.5000000 0.0113636 0.5113636), wk = 0.0035211 k( 47) = ( 0.5000000 0.0227273 0.5227273), wk = 0.0035211 k( 48) = ( 0.5000000 0.0340909 0.5340909), wk = 0.0035211 k( 49) = ( 0.5000000 0.0454546 0.5454545), wk = 0.0035211 k( 50) = ( 0.5000000 0.0568182 0.5568182), wk = 0.0035211 k( 51) = ( 0.5000000 0.0681818 0.5681818), wk = 0.0035211 k( 52) = ( 0.5000000 0.0795455 0.5795455), wk = 0.0035211 k( 53) = ( 0.5000000 0.0909091 0.5909091), wk = 0.0035211 k( 54) = ( 0.5000000 0.1022727 0.6022727), wk = 0.0035211 k( 55) = ( 0.5000000 0.1136364 0.6136364), wk = 0.0035211 k( 56) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0035211 k( 57) = ( 0.5000000 0.1363636 0.6363636), wk = 0.0035211 k( 58) = ( 0.5000000 0.1477273 0.6477273), wk = 0.0035211 k( 59) = ( 0.5000000 0.1590909 0.6590909), wk = 0.0035211 k( 60) = ( 0.5000000 0.1704546 0.6704545), wk = 0.0035211 k( 61) = ( 0.5000000 0.1818182 0.6818182), wk = 0.0035211 k( 62) = ( 0.5000000 0.1931818 0.6931818), wk = 0.0035211 k( 63) = ( 0.5000000 0.2045455 0.7045455), wk = 0.0035211 k( 64) = ( 0.5000000 0.2159091 0.7159091), wk = 0.0035211 k( 65) = ( 0.5000000 0.2272727 0.7272727), wk = 0.0035211 k( 66) = ( 0.5000000 0.2386364 0.7386364), wk = 0.0035211 k( 67) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0035211 k( 68) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0035211 k( 69) = ( 0.4916667 0.2583333 0.7500000), wk = 0.0035211 k( 70) = ( 0.4833333 0.2666667 0.7500000), wk = 0.0035211 k( 71) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0035211 k( 72) = ( 0.4666667 0.2833333 0.7500000), wk = 0.0035211 k( 73) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0035211 k( 74) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0035211 k( 75) = ( 0.4416667 0.3083333 0.7500000), wk = 0.0035211 k( 76) = ( 0.4333333 0.3166667 0.7500000), wk = 0.0035211 k( 77) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0035211 k( 78) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0035211 k( 79) = ( 0.4083333 0.3416667 0.7500000), wk = 0.0035211 k( 80) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0035211 k( 81) = ( 0.3916667 0.3583333 0.7500000), wk = 0.0035211 k( 82) = ( 0.3833333 0.3666667 0.7500000), wk = 0.0035211 k( 83) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0035211 k( 84) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0035211 k( 85) = ( 0.3666667 0.3666667 0.7333333), wk = 0.0035211 k( 86) = ( 0.3583333 0.3583333 0.7166667), wk = 0.0035211 k( 87) = ( 0.3500000 0.3500000 0.7000000), wk = 0.0035211 k( 88) = ( 0.3416667 0.3416667 0.6833333), wk = 0.0035211 k( 89) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0035211 k( 90) = ( 0.3250000 0.3250000 0.6500000), wk = 0.0035211 k( 91) = ( 0.3166667 0.3166667 0.6333333), wk = 0.0035211 k( 92) = ( 0.3083333 0.3083333 0.6166667), wk = 0.0035211 k( 93) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0035211 k( 94) = ( 0.2916667 0.2916667 0.5833333), wk = 0.0035211 k( 95) = ( 0.2833333 0.2833333 0.5666667), wk = 0.0035211 k( 96) = ( 0.2750000 0.2750000 0.5500000), wk = 0.0035211 k( 97) = ( 0.2666667 0.2666667 0.5333333), wk = 0.0035211 k( 98) = ( 0.2583333 0.2583333 0.5166667), wk = 0.0035211 k( 99) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0035211 k( 100) = ( 0.2416667 0.2416667 0.4833333), wk = 0.0035211 k( 101) = ( 0.2333333 0.2333333 0.4666667), wk = 0.0035211 k( 102) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0035211 k( 103) = ( 0.2166667 0.2166667 0.4333333), wk = 0.0035211 k( 104) = ( 0.2083333 0.2083333 0.4166667), wk = 0.0035211 k( 105) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0035211 k( 106) = ( 0.1916667 0.1916667 0.3833333), wk = 0.0035211 k( 107) = ( 0.1833333 0.1833333 0.3666667), wk = 0.0035211 k( 108) = ( 0.1750000 0.1750000 0.3500000), wk = 0.0035211 k( 109) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0035211 k( 110) = ( 0.1583333 0.1583333 0.3166667), wk = 0.0035211 k( 111) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0035211 k( 112) = ( 0.1416667 0.1416667 0.2833333), wk = 0.0035211 k( 113) = ( 0.1333333 0.1333333 0.2666667), wk = 0.0035211 k( 114) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0035211 k( 115) = ( 0.1166667 0.1166667 0.2333333), wk = 0.0035211 k( 116) = ( 0.1083333 0.1083333 0.2166667), wk = 0.0035211 k( 117) = ( 0.1000000 0.1000000 0.2000000), wk = 0.0035211 k( 118) = ( 0.0916667 0.0916667 0.1833333), wk = 0.0035211 k( 119) = ( 0.0833333 0.0833333 0.1666667), wk = 0.0035211 k( 120) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0035211 k( 121) = ( 0.0666667 0.0666667 0.1333333), wk = 0.0035211 k( 122) = ( 0.0583333 0.0583333 0.1166667), wk = 0.0035211 k( 123) = ( 0.0500000 0.0500000 0.1000000), wk = 0.0035211 k( 124) = ( 0.0416667 0.0416667 0.0833333), wk = 0.0035211 k( 125) = ( 0.0333333 0.0333333 0.0666667), wk = 0.0035211 k( 126) = ( 0.0250000 0.0250000 0.0500000), wk = 0.0035211 k( 127) = ( 0.0166667 0.0166667 0.0333333), wk = 0.0035211 k( 128) = ( 0.0083333 0.0083333 0.0166667), wk = 0.0035211 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 131) = ( 0.0135135 0.0135135 0.0135135), wk = 0.0035211 k( 132) = ( 0.0270270 0.0270270 0.0270270), wk = 0.0035211 k( 133) = ( 0.0405405 0.0405405 0.0405405), wk = 0.0035211 k( 134) = ( 0.0540540 0.0540540 0.0540540), wk = 0.0035211 k( 135) = ( 0.0675676 0.0675676 0.0675676), wk = 0.0035211 k( 136) = ( 0.0810811 0.0810811 0.0810811), wk = 0.0035211 k( 137) = ( 0.0945946 0.0945946 0.0945946), wk = 0.0035211 k( 138) = ( 0.1081081 0.1081081 0.1081081), wk = 0.0035211 k( 139) = ( 0.1216216 0.1216216 0.1216216), wk = 0.0035211 k( 140) = ( 0.1351351 0.1351351 0.1351351), wk = 0.0035211 k( 141) = ( 0.1486486 0.1486486 0.1486486), wk = 0.0035211 k( 142) = ( 0.1621622 0.1621622 0.1621622), wk = 0.0035211 k( 143) = ( 0.1756757 0.1756757 0.1756757), wk = 0.0035211 k( 144) = ( 0.1891892 0.1891892 0.1891892), wk = 0.0035211 k( 145) = ( 0.2027027 0.2027027 0.2027027), wk = 0.0035211 k( 146) = ( 0.2162162 0.2162162 0.2162162), wk = 0.0035211 k( 147) = ( 0.2297297 0.2297297 0.2297297), wk = 0.0035211 k( 148) = ( 0.2432432 0.2432432 0.2432432), wk = 0.0035211 k( 149) = ( 0.2567568 0.2567568 0.2567568), wk = 0.0035211 k( 150) = ( 0.2702703 0.2702703 0.2702703), wk = 0.0035211 k( 151) = ( 0.2837838 0.2837838 0.2837838), wk = 0.0035211 k( 152) = ( 0.2972973 0.2972973 0.2972973), wk = 0.0035211 k( 153) = ( 0.3108108 0.3108108 0.3108108), wk = 0.0035211 k( 154) = ( 0.3243243 0.3243243 0.3243243), wk = 0.0035211 k( 155) = ( 0.3378378 0.3378378 0.3378378), wk = 0.0035211 k( 156) = ( 0.3513514 0.3513514 0.3513514), wk = 0.0035211 k( 157) = ( 0.3648649 0.3648649 0.3648649), wk = 0.0035211 k( 158) = ( 0.3783784 0.3783784 0.3783784), wk = 0.0035211 k( 159) = ( 0.3918919 0.3918919 0.3918919), wk = 0.0035211 k( 160) = ( 0.4054054 0.4054054 0.4054054), wk = 0.0035211 k( 161) = ( 0.4189189 0.4189189 0.4189189), wk = 0.0035211 k( 162) = ( 0.4324324 0.4324324 0.4324324), wk = 0.0035211 k( 163) = ( 0.4459459 0.4459459 0.4459459), wk = 0.0035211 k( 164) = ( 0.4594595 0.4594595 0.4594595), wk = 0.0035211 k( 165) = ( 0.4729730 0.4729730 0.4729730), wk = 0.0035211 k( 166) = ( 0.4864865 0.4864865 0.4864865), wk = 0.0035211 k( 167) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035211 k( 168) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035211 k( 169) = ( 0.5048077 0.4903846 0.5048077), wk = 0.0035211 k( 170) = ( 0.5096154 0.4807692 0.5096154), wk = 0.0035211 k( 171) = ( 0.5144231 0.4711538 0.5144231), wk = 0.0035211 k( 172) = ( 0.5192308 0.4615385 0.5192308), wk = 0.0035211 k( 173) = ( 0.5240385 0.4519231 0.5240385), wk = 0.0035211 k( 174) = ( 0.5288462 0.4423077 0.5288462), wk = 0.0035211 k( 175) = ( 0.5336538 0.4326923 0.5336538), wk = 0.0035211 k( 176) = ( 0.5384615 0.4230769 0.5384615), wk = 0.0035211 k( 177) = ( 0.5432692 0.4134615 0.5432692), wk = 0.0035211 k( 178) = ( 0.5480769 0.4038462 0.5480769), wk = 0.0035211 k( 179) = ( 0.5528846 0.3942308 0.5528846), wk = 0.0035211 k( 180) = ( 0.5576923 0.3846154 0.5576923), wk = 0.0035211 k( 181) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0035211 k( 182) = ( 0.5673077 0.3653846 0.5673077), wk = 0.0035211 k( 183) = ( 0.5721154 0.3557692 0.5721154), wk = 0.0035211 k( 184) = ( 0.5769231 0.3461538 0.5769231), wk = 0.0035211 k( 185) = ( 0.5817308 0.3365385 0.5817308), wk = 0.0035211 k( 186) = ( 0.5865385 0.3269231 0.5865385), wk = 0.0035211 k( 187) = ( 0.5913462 0.3173077 0.5913462), wk = 0.0035211 k( 188) = ( 0.5961538 0.3076923 0.5961538), wk = 0.0035211 k( 189) = ( 0.6009615 0.2980769 0.6009615), wk = 0.0035211 k( 190) = ( 0.6057692 0.2884615 0.6057692), wk = 0.0035211 k( 191) = ( 0.6105769 0.2788462 0.6105769), wk = 0.0035211 k( 192) = ( 0.6153846 0.2692308 0.6153846), wk = 0.0035211 k( 193) = ( 0.6201923 0.2596154 0.6201923), wk = 0.0035211 k( 194) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0035211 k( 195) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0035211 k( 196) = ( 0.6166667 0.2500000 0.6333333), wk = 0.0035211 k( 197) = ( 0.6083333 0.2500000 0.6416667), wk = 0.0035211 k( 198) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0035211 k( 199) = ( 0.5916667 0.2500000 0.6583333), wk = 0.0035211 k( 200) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0035211 k( 201) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0035211 k( 202) = ( 0.5666667 0.2500000 0.6833333), wk = 0.0035211 k( 203) = ( 0.5583333 0.2500000 0.6916667), wk = 0.0035211 k( 204) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0035211 k( 205) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0035211 k( 206) = ( 0.5333333 0.2500000 0.7166667), wk = 0.0035211 k( 207) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0035211 k( 208) = ( 0.5166667 0.2500000 0.7333333), wk = 0.0035211 k( 209) = ( 0.5083333 0.2500000 0.7416667), wk = 0.0035211 k( 210) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0035211 k( 211) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0035211 k( 212) = ( 0.5000000 0.2583333 0.7416667), wk = 0.0035211 k( 213) = ( 0.5000000 0.2666667 0.7333333), wk = 0.0035211 k( 214) = ( 0.5000000 0.2750000 0.7250000), wk = 0.0035211 k( 215) = ( 0.5000000 0.2833333 0.7166667), wk = 0.0035211 k( 216) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0035211 k( 217) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0035211 k( 218) = ( 0.5000000 0.3083333 0.6916667), wk = 0.0035211 k( 219) = ( 0.5000000 0.3166667 0.6833333), wk = 0.0035211 k( 220) = ( 0.5000000 0.3250000 0.6750000), wk = 0.0035211 k( 221) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0035211 k( 222) = ( 0.5000000 0.3416667 0.6583333), wk = 0.0035211 k( 223) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0035211 k( 224) = ( 0.5000000 0.3583333 0.6416667), wk = 0.0035211 k( 225) = ( 0.5000000 0.3666667 0.6333333), wk = 0.0035211 k( 226) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0035211 k( 227) = ( 0.5000000 0.3833333 0.6166667), wk = 0.0035211 k( 228) = ( 0.5000000 0.3916667 0.6083333), wk = 0.0035211 k( 229) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0035211 k( 230) = ( 0.5000000 0.4083333 0.5916667), wk = 0.0035211 k( 231) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0035211 k( 232) = ( 0.5000000 0.4250000 0.5750000), wk = 0.0035211 k( 233) = ( 0.5000000 0.4333333 0.5666667), wk = 0.0035211 k( 234) = ( 0.5000000 0.4416667 0.5583333), wk = 0.0035211 k( 235) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0035211 k( 236) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0035211 k( 237) = ( 0.5000000 0.4666667 0.5333333), wk = 0.0035211 k( 238) = ( 0.5000000 0.4750000 0.5250000), wk = 0.0035211 k( 239) = ( 0.5000000 0.4833333 0.5166667), wk = 0.0035211 k( 240) = ( 0.5000000 0.4916667 0.5083333), wk = 0.0035211 k( 241) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035211 k( 242) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035211 k( 243) = ( 0.4951923 0.4951923 0.5096154), wk = 0.0035211 k( 244) = ( 0.4903846 0.4903846 0.5192308), wk = 0.0035211 k( 245) = ( 0.4855769 0.4855769 0.5288462), wk = 0.0035211 k( 246) = ( 0.4807692 0.4807692 0.5384615), wk = 0.0035211 k( 247) = ( 0.4759615 0.4759615 0.5480769), wk = 0.0035211 k( 248) = ( 0.4711538 0.4711538 0.5576923), wk = 0.0035211 k( 249) = ( 0.4663462 0.4663462 0.5673077), wk = 0.0035211 k( 250) = ( 0.4615385 0.4615385 0.5769231), wk = 0.0035211 k( 251) = ( 0.4567308 0.4567308 0.5865385), wk = 0.0035211 k( 252) = ( 0.4519231 0.4519231 0.5961538), wk = 0.0035211 k( 253) = ( 0.4471154 0.4471154 0.6057692), wk = 0.0035211 k( 254) = ( 0.4423077 0.4423077 0.6153846), wk = 0.0035211 k( 255) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0035211 k( 256) = ( 0.4326923 0.4326923 0.6346154), wk = 0.0035211 k( 257) = ( 0.4278846 0.4278846 0.6442308), wk = 0.0035211 k( 258) = ( 0.4230769 0.4230769 0.6538462), wk = 0.0035211 k( 259) = ( 0.4182692 0.4182692 0.6634615), wk = 0.0035211 k( 260) = ( 0.4134615 0.4134615 0.6730769), wk = 0.0035211 k( 261) = ( 0.4086538 0.4086538 0.6826923), wk = 0.0035211 k( 262) = ( 0.4038462 0.4038462 0.6923077), wk = 0.0035211 k( 263) = ( 0.3990385 0.3990385 0.7019231), wk = 0.0035211 k( 264) = ( 0.3942308 0.3942308 0.7115385), wk = 0.0035211 k( 265) = ( 0.3894231 0.3894231 0.7211538), wk = 0.0035211 k( 266) = ( 0.3846154 0.3846154 0.7307692), wk = 0.0035211 k( 267) = ( 0.3798077 0.3798077 0.7403846), wk = 0.0035211 k( 268) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0035211 k( 269) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0035211 k( 270) = ( 0.6166667 0.2333333 0.6166667), wk = 0.0035211 k( 271) = ( 0.6083333 0.2166667 0.6083333), wk = 0.0035211 k( 272) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0035211 k( 273) = ( 0.5916667 0.1833333 0.5916667), wk = 0.0035211 k( 274) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0035211 k( 275) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0035211 k( 276) = ( 0.5666667 0.1333333 0.5666667), wk = 0.0035211 k( 277) = ( 0.5583333 0.1166667 0.5583333), wk = 0.0035211 k( 278) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0035211 k( 279) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0035211 k( 280) = ( 0.5333333 0.0666667 0.5333333), wk = 0.0035211 k( 281) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0035211 k( 282) = ( 0.5166667 0.0333333 0.5166667), wk = 0.0035211 k( 283) = ( 0.5083333 0.0166667 0.5083333), wk = 0.0035211 k( 284) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035211 Dense grid: 69281 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 30731 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 220, 48) NL pseudopotentials 0.21 Mb ( 110, 124) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1926) G-vector shells 0.00 Mb ( 485) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 220, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.18 Mb ( 124, 2, 48) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./KClO4.save/charge-density.dat Starting wfc are 56 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.1 secs Computing kpt #: 2 total cpu time spent up to now is 3.7 secs Computing kpt #: 3 total cpu time spent up to now is 4.2 secs Computing kpt #: 4 total cpu time spent up to now is 4.7 secs Computing kpt #: 5 total cpu time spent up to now is 5.2 secs Computing kpt #: 6 total cpu time spent up to now is 5.8 secs Computing kpt #: 7 total cpu time spent up to now is 6.3 secs Computing kpt #: 8 total cpu time spent up to now is 6.8 secs Computing kpt #: 9 total cpu time spent up to now is 7.4 secs Computing kpt #: 10 total cpu time spent up to now is 7.9 secs Computing kpt #: 11 total cpu time spent up to now is 8.4 secs Computing kpt #: 12 total cpu time spent up to now is 8.8 secs Computing kpt #: 13 total cpu time spent up to now is 9.4 secs Computing kpt #: 14 total cpu time spent up to now is 9.9 secs Computing kpt #: 15 total cpu time spent up to now is 10.4 secs Computing kpt #: 16 total cpu time spent up to now is 10.9 secs Computing kpt #: 17 total cpu time spent up to now is 11.4 secs Computing kpt #: 18 total cpu time spent up to now is 11.9 secs Computing kpt #: 19 total cpu time spent up to now is 12.5 secs Computing kpt #: 20 total cpu time spent up to now is 13.0 secs Computing kpt #: 21 total cpu time spent up to now is 13.5 secs Computing kpt #: 22 total cpu time spent up to now is 14.0 secs Computing kpt #: 23 total cpu time spent up to now is 14.5 secs Computing kpt #: 24 total cpu time spent up to now is 15.0 secs Computing kpt #: 25 total cpu time spent up to now is 15.5 secs Computing kpt #: 26 total cpu time spent up to now is 16.0 secs Computing kpt #: 27 total cpu time spent up to now is 16.6 secs Computing kpt #: 28 total cpu time spent up to now is 17.1 secs Computing kpt #: 29 total cpu time spent up to now is 17.6 secs Computing kpt #: 30 total cpu time spent up to now is 18.2 secs Computing kpt #: 31 total cpu time spent up to now is 18.7 secs Computing kpt #: 32 total cpu time spent up to now is 19.2 secs Computing kpt #: 33 total cpu time spent up to now is 19.7 secs Computing kpt #: 34 total cpu time spent up to now is 20.2 secs Computing kpt #: 35 total cpu time spent up to now is 20.7 secs Computing kpt #: 36 total cpu time spent up to now is 21.2 secs Computing kpt #: 37 total cpu time spent up to now is 21.7 secs Computing kpt #: 38 total cpu time spent up to now is 22.2 secs Computing kpt #: 39 total cpu time spent up to now is 22.8 secs Computing kpt #: 40 total cpu time spent up to now is 23.2 secs Computing kpt #: 41 total cpu time spent up to now is 23.7 secs Computing kpt #: 42 total cpu time spent up to now is 24.2 secs Computing kpt #: 43 total cpu time spent up to now is 24.7 secs Computing kpt #: 44 total cpu time spent up to now is 25.2 secs Computing kpt #: 45 total cpu time spent up to now is 25.7 secs Computing kpt #: 46 total cpu time spent up to now is 26.2 secs Computing kpt #: 47 total cpu time spent up to now is 26.7 secs Computing kpt #: 48 total cpu time spent up to now is 27.2 secs Computing kpt #: 49 total cpu time spent up to now is 27.7 secs Computing kpt #: 50 total cpu time spent up to now is 28.2 secs Computing kpt #: 51 total cpu time spent up to now is 28.7 secs Computing kpt #: 52 total cpu time spent up to now is 29.2 secs Computing kpt #: 53 total cpu time spent up to now is 29.7 secs Computing kpt #: 54 total cpu time spent up to now is 30.2 secs Computing kpt #: 55 total cpu time spent up to now is 30.7 secs Computing kpt #: 56 total cpu time spent up to now is 31.2 secs Computing kpt #: 57 total cpu time spent up to now is 31.7 secs Computing kpt #: 58 total cpu time spent up to now is 32.2 secs Computing kpt #: 59 total cpu time spent up to now is 32.7 secs Computing kpt #: 60 total cpu time spent up to now is 33.2 secs Computing kpt #: 61 total cpu time spent up to now is 33.7 secs Computing kpt #: 62 total cpu time spent up to now is 34.2 secs Computing kpt #: 63 total cpu time spent up to now is 34.7 secs Computing kpt #: 64 total cpu time spent up to now is 35.2 secs Computing kpt #: 65 total cpu time spent up to now is 35.7 secs Computing kpt #: 66 total cpu time spent up to now is 36.2 secs Computing kpt #: 67 total cpu time spent up to now is 36.7 secs Computing kpt #: 68 total cpu time spent up to now is 37.2 secs Computing kpt #: 69 total cpu time spent up to now is 37.7 secs Computing kpt #: 70 total cpu time spent up to now is 38.2 secs Computing kpt #: 71 total cpu time spent up to now is 38.7 secs Computing kpt #: 72 total cpu time spent up to now is 39.2 secs Computing kpt #: 73 total cpu time spent up to now is 39.8 secs Computing kpt #: 74 total cpu time spent up to now is 40.3 secs Computing kpt #: 75 total cpu time spent up to now is 40.8 secs Computing kpt #: 76 total cpu time spent up to now is 41.3 secs Computing kpt #: 77 total cpu time spent up to now is 41.8 secs Computing kpt #: 78 total cpu time spent up to now is 42.4 secs Computing kpt #: 79 total cpu time spent up to now is 42.9 secs Computing kpt #: 80 total cpu time spent up to now is 43.4 secs Computing kpt #: 81 total cpu time spent up to now is 43.9 secs Computing kpt #: 82 total cpu time spent up to now is 44.4 secs Computing kpt #: 83 total cpu time spent up to now is 45.0 secs Computing kpt #: 84 total cpu time spent up to now is 45.5 secs Computing kpt #: 85 total cpu time spent up to now is 46.0 secs Computing kpt #: 86 total cpu time spent up to now is 46.6 secs Computing kpt #: 87 total cpu time spent up to now is 47.1 secs Computing kpt #: 88 total cpu time spent up to now is 47.6 secs Computing kpt #: 89 total cpu time spent up to now is 48.1 secs Computing kpt #: 90 total cpu time spent up to now is 48.6 secs Computing kpt #: 91 total cpu time spent up to now is 49.1 secs Computing kpt #: 92 total cpu time spent up to now is 49.6 secs Computing kpt #: 93 total cpu time spent up to now is 50.1 secs Computing kpt #: 94 total cpu time spent up to now is 50.6 secs Computing kpt #: 95 total cpu time spent up to now is 51.2 secs Computing kpt #: 96 total cpu time spent up to now is 51.7 secs Computing kpt #: 97 total cpu time spent up to now is 52.3 secs Computing kpt #: 98 total cpu time spent up to now is 52.8 secs Computing kpt #: 99 total cpu time spent up to now is 53.3 secs Computing kpt #: 100 total cpu time spent up to now is 53.9 secs Computing kpt #: 101 total cpu time spent up to now is 54.4 secs Computing kpt #: 102 total cpu time spent up to now is 54.9 secs Computing kpt #: 103 total cpu time spent up to now is 55.4 secs Computing kpt #: 104 total cpu time spent up to now is 56.0 secs Computing kpt #: 105 total cpu time spent up to now is 56.5 secs Computing kpt #: 106 total cpu time spent up to now is 57.0 secs Computing kpt #: 107 total cpu time spent up to now is 57.5 secs Computing kpt #: 108 total cpu time spent up to now is 58.0 secs Computing kpt #: 109 total cpu time spent up to now is 58.5 secs Computing kpt #: 110 total cpu time spent up to now is 59.0 secs Computing kpt #: 111 total cpu time spent up to now is 59.5 secs Computing kpt #: 112 total cpu time spent up to now is 60.1 secs Computing kpt #: 113 total cpu time spent up to now is 60.6 secs Computing kpt #: 114 total cpu time spent up to now is 61.0 secs Computing kpt #: 115 total cpu time spent up to now is 61.6 secs Computing kpt #: 116 total cpu time spent up to now is 62.1 secs Computing kpt #: 117 total cpu time spent up to now is 62.6 secs Computing kpt #: 118 total cpu time spent up to now is 63.2 secs Computing kpt #: 119 total cpu time spent up to now is 63.6 secs Computing kpt #: 120 total cpu time spent up to now is 64.2 secs Computing kpt #: 121 total cpu time spent up to now is 64.7 secs Computing kpt #: 122 total cpu time spent up to now is 65.2 secs Computing kpt #: 123 total cpu time spent up to now is 65.7 secs Computing kpt #: 124 total cpu time spent up to now is 66.2 secs Computing kpt #: 125 total cpu time spent up to now is 66.7 secs Computing kpt #: 126 total cpu time spent up to now is 67.2 secs Computing kpt #: 127 total cpu time spent up to now is 67.7 secs Computing kpt #: 128 total cpu time spent up to now is 68.2 secs Computing kpt #: 129 total cpu time spent up to now is 68.7 secs Computing kpt #: 130 total cpu time spent up to now is 69.2 secs Computing kpt #: 131 total cpu time spent up to now is 69.8 secs Computing kpt #: 132 total cpu time spent up to now is 70.3 secs Computing kpt #: 133 total cpu time spent up to now is 70.8 secs Computing kpt #: 134 total cpu time spent up to now is 71.3 secs Computing kpt #: 135 total cpu time spent up to now is 71.8 secs Computing kpt #: 136 total cpu time spent up to now is 72.5 secs Computing kpt #: 137 total cpu time spent up to now is 73.0 secs Computing kpt #: 138 total cpu time spent up to now is 73.5 secs Computing kpt #: 139 total cpu time spent up to now is 74.0 secs Computing kpt #: 140 total cpu time spent up to now is 74.5 secs Computing kpt #: 141 total cpu time spent up to now is 75.0 secs Computing kpt #: 142 total cpu time spent up to now is 75.5 secs Computing kpt #: 143 total cpu time spent up to now is 76.0 secs Computing kpt #: 144 total cpu time spent up to now is 76.5 secs Computing kpt #: 145 total cpu time spent up to now is 77.0 secs Computing kpt #: 146 total cpu time spent up to now is 77.6 secs Computing kpt #: 147 total cpu time spent up to now is 78.0 secs Computing kpt #: 148 total cpu time spent up to now is 78.6 secs Computing kpt #: 149 total cpu time spent up to now is 79.0 secs Computing kpt #: 150 total cpu time spent up to now is 79.6 secs Computing kpt #: 151 total cpu time spent up to now is 80.1 secs Computing kpt #: 152 total cpu time spent up to now is 80.6 secs Computing kpt #: 153 total cpu time spent up to now is 81.1 secs Computing kpt #: 154 total cpu time spent up to now is 81.6 secs Computing kpt #: 155 total cpu time spent up to now is 82.2 secs Computing kpt #: 156 total cpu time spent up to now is 82.7 secs Computing kpt #: 157 total cpu time spent up to now is 83.2 secs Computing kpt #: 158 total cpu time spent up to now is 83.8 secs Computing kpt #: 159 total cpu time spent up to now is 84.3 secs Computing kpt #: 160 total cpu time spent up to now is 84.8 secs Computing kpt #: 161 total cpu time spent up to now is 85.3 secs Computing kpt #: 162 total cpu time spent up to now is 85.8 secs Computing kpt #: 163 total cpu time spent up to now is 86.4 secs Computing kpt #: 164 total cpu time spent up to now is 86.9 secs Computing kpt #: 165 total cpu time spent up to now is 87.4 secs Computing kpt #: 166 total cpu time spent up to now is 87.9 secs Computing kpt #: 167 total cpu time spent up to now is 88.4 secs Computing kpt #: 168 total cpu time spent up to now is 89.0 secs Computing kpt #: 169 total cpu time spent up to now is 89.5 secs Computing kpt #: 170 total cpu time spent up to now is 90.1 secs Computing kpt #: 171 total cpu time spent up to now is 90.7 secs Computing kpt #: 172 total cpu time spent up to now is 91.4 secs Computing kpt #: 173 total cpu time spent up to now is 92.1 secs Computing kpt #: 174 total cpu time spent up to now is 92.7 secs Computing kpt #: 175 total cpu time spent up to now is 93.2 secs Computing kpt #: 176 total cpu time spent up to now is 93.7 secs Computing kpt #: 177 total cpu time spent up to now is 94.3 secs Computing kpt #: 178 total cpu time spent up to now is 94.8 secs Computing kpt #: 179 total cpu time spent up to now is 95.3 secs Computing kpt #: 180 total cpu time spent up to now is 95.8 secs Computing kpt #: 181 total cpu time spent up to now is 96.3 secs Computing kpt #: 182 total cpu time spent up to now is 96.8 secs Computing kpt #: 183 total cpu time spent up to now is 97.3 secs Computing kpt #: 184 total cpu time spent up to now is 97.9 secs Computing kpt #: 185 total cpu time spent up to now is 98.4 secs Computing kpt #: 186 total cpu time spent up to now is 98.9 secs Computing kpt #: 187 total cpu time spent up to now is 99.5 secs Computing kpt #: 188 total cpu time spent up to now is 100.0 secs Computing kpt #: 189 total cpu time spent up to now is 100.5 secs Computing kpt #: 190 total cpu time spent up to now is 101.0 secs Computing kpt #: 191 total cpu time spent up to now is 101.5 secs Computing kpt #: 192 total cpu time spent up to now is 102.0 secs Computing kpt #: 193 total cpu time spent up to now is 102.5 secs Computing kpt #: 194 total cpu time spent up to now is 103.0 secs Computing kpt #: 195 total cpu time spent up to now is 103.5 secs Computing kpt #: 196 total cpu time spent up to now is 104.0 secs Computing kpt #: 197 total cpu time spent up to now is 104.6 secs Computing kpt #: 198 total cpu time spent up to now is 105.1 secs Computing kpt #: 199 total cpu time spent up to now is 105.6 secs Computing kpt #: 200 total cpu time spent up to now is 106.1 secs Computing kpt #: 201 total cpu time spent up to now is 106.7 secs Computing kpt #: 202 total cpu time spent up to now is 107.2 secs Computing kpt #: 203 total cpu time spent up to now is 107.7 secs Computing kpt #: 204 total cpu time spent up to now is 108.2 secs Computing kpt #: 205 total cpu time spent up to now is 108.7 secs Computing kpt #: 206 total cpu time spent up to now is 109.2 secs Computing kpt #: 207 total cpu time spent up to now is 109.7 secs Computing kpt #: 208 total cpu time spent up to now is 110.2 secs Computing kpt #: 209 total cpu time spent up to now is 110.7 secs Computing kpt #: 210 total cpu time spent up to now is 111.2 secs Computing kpt #: 211 total cpu time spent up to now is 111.7 secs Computing kpt #: 212 total cpu time spent up to now is 112.2 secs Computing kpt #: 213 total cpu time spent up to now is 112.7 secs Computing kpt #: 214 total cpu time spent up to now is 113.2 secs Computing kpt #: 215 total cpu time spent up to now is 113.7 secs Computing kpt #: 216 total cpu time spent up to now is 114.2 secs Computing kpt #: 217 total cpu time spent up to now is 114.7 secs Computing kpt #: 218 total cpu time spent up to now is 115.3 secs Computing kpt #: 219 total cpu time spent up to now is 115.8 secs Computing kpt #: 220 total cpu time spent up to now is 116.2 secs Computing kpt #: 221 total cpu time spent up to now is 116.8 secs Computing kpt #: 222 total cpu time spent up to now is 117.3 secs Computing kpt #: 223 total cpu time spent up to now is 117.8 secs Computing kpt #: 224 total cpu time spent up to now is 118.3 secs Computing kpt #: 225 total cpu time spent up to now is 118.9 secs Computing kpt #: 226 total cpu time spent up to now is 119.4 secs Computing kpt #: 227 total cpu time spent up to now is 119.9 secs Computing kpt #: 228 total cpu time spent up to now is 120.4 secs Computing kpt #: 229 total cpu time spent up to now is 120.9 secs Computing kpt #: 230 total cpu time spent up to now is 121.5 secs Computing kpt #: 231 total cpu time spent up to now is 122.0 secs Computing kpt #: 232 total cpu time spent up to now is 122.5 secs Computing kpt #: 233 total cpu time spent up to now is 123.0 secs Computing kpt #: 234 total cpu time spent up to now is 123.5 secs Computing kpt #: 235 total cpu time spent up to now is 124.0 secs Computing kpt #: 236 total cpu time spent up to now is 124.5 secs Computing kpt #: 237 total cpu time spent up to now is 125.1 secs Computing kpt #: 238 total cpu time spent up to now is 125.6 secs Computing kpt #: 239 total cpu time spent up to now is 126.1 secs Computing kpt #: 240 total cpu time spent up to now is 126.6 secs Computing kpt #: 241 total cpu time spent up to now is 127.1 secs Computing kpt #: 242 total cpu time spent up to now is 127.6 secs Computing kpt #: 243 total cpu time spent up to now is 128.1 secs Computing kpt #: 244 total cpu time spent up to now is 128.6 secs Computing kpt #: 245 total cpu time spent up to now is 129.1 secs Computing kpt #: 246 total cpu time spent up to now is 129.6 secs Computing kpt #: 247 total cpu time spent up to now is 130.2 secs Computing kpt #: 248 total cpu time spent up to now is 130.7 secs Computing kpt #: 249 total cpu time spent up to now is 131.2 secs Computing kpt #: 250 total cpu time spent up to now is 131.7 secs Computing kpt #: 251 total cpu time spent up to now is 132.2 secs Computing kpt #: 252 total cpu time spent up to now is 132.7 secs Computing kpt #: 253 total cpu time spent up to now is 133.2 secs Computing kpt #: 254 total cpu time spent up to now is 133.7 secs Computing kpt #: 255 total cpu time spent up to now is 134.2 secs Computing kpt #: 256 total cpu time spent up to now is 134.7 secs Computing kpt #: 257 total cpu time spent up to now is 135.3 secs Computing kpt #: 258 total cpu time spent up to now is 135.8 secs Computing kpt #: 259 total cpu time spent up to now is 136.3 secs Computing kpt #: 260 total cpu time spent up to now is 136.9 secs Computing kpt #: 261 total cpu time spent up to now is 137.4 secs Computing kpt #: 262 total cpu time spent up to now is 137.9 secs Computing kpt #: 263 total cpu time spent up to now is 138.4 secs Computing kpt #: 264 total cpu time spent up to now is 138.9 secs Computing kpt #: 265 total cpu time spent up to now is 139.4 secs Computing kpt #: 266 total cpu time spent up to now is 139.9 secs Computing kpt #: 267 total cpu time spent up to now is 140.4 secs Computing kpt #: 268 total cpu time spent up to now is 140.9 secs Computing kpt #: 269 total cpu time spent up to now is 141.5 secs Computing kpt #: 270 total cpu time spent up to now is 142.0 secs Computing kpt #: 271 total cpu time spent up to now is 142.5 secs Computing kpt #: 272 total cpu time spent up to now is 143.0 secs Computing kpt #: 273 total cpu time spent up to now is 143.5 secs Computing kpt #: 274 total cpu time spent up to now is 144.1 secs Computing kpt #: 275 total cpu time spent up to now is 144.6 secs Computing kpt #: 276 total cpu time spent up to now is 145.1 secs Computing kpt #: 277 total cpu time spent up to now is 145.7 secs Computing kpt #: 278 total cpu time spent up to now is 146.2 secs Computing kpt #: 279 total cpu time spent up to now is 146.7 secs Computing kpt #: 280 total cpu time spent up to now is 147.2 secs Computing kpt #: 281 total cpu time spent up to now is 147.7 secs Computing kpt #: 282 total cpu time spent up to now is 148.2 secs Computing kpt #: 283 total cpu time spent up to now is 148.7 secs Computing kpt #: 284 total cpu time spent up to now is 149.2 secs ethr = 2.50E-08, avg # of iterations = 13.4 total cpu time spent up to now is 149.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -25.8089 -25.8089 -21.4894 -21.4894 -16.3096 -16.3096 -16.2914 -16.2914 -16.2913 -16.2913 -10.5655 -10.5655 -9.4735 -9.4735 -9.2088 -9.2088 -9.2088 -9.2088 -5.1723 -5.1723 -5.1146 -5.1146 -5.1146 -5.1146 -0.7471 -0.7471 -0.7471 -0.7471 0.1226 0.1226 0.1578 0.1578 0.1578 0.1578 1.6034 1.6034 1.6230 1.6230 1.6231 1.6231 3.2769 3.2769 5.9919 5.9919 6.0588 6.0588 6.0589 6.0589 k = 0.0116-0.0067 0.0095 ( 3839 PWs) bands (ev): -25.8089 -25.8089 -21.4893 -21.4893 -16.3098 -16.3098 -16.2917 -16.2917 -16.2914 -16.2914 -10.5645 -10.5645 -9.4735 -9.4735 -9.2088 -9.2088 -9.2087 -9.2087 -5.1723 -5.1723 -5.1151 -5.1151 -5.1141 -5.1141 -0.7471 -0.7471 -0.7465 -0.7465 0.1215 0.1215 0.1561 0.1561 0.1573 0.1573 1.6025 1.6025 1.6220 1.6221 1.6222 1.6223 3.2798 3.2798 5.9929 5.9929 6.0594 6.0594 6.0603 6.0603 k = 0.0233-0.0134 0.0190 ( 3831 PWs) bands (ev): -25.8089 -25.8089 -21.4891 -21.4891 -16.3103 -16.3103 -16.2926 -16.2926 -16.2915 -16.2915 -10.5614 -10.5614 -9.4733 -9.4733 -9.2087 -9.2087 -9.2084 -9.2084 -5.1724 -5.1724 -5.1163 -5.1163 -5.1128 -5.1128 -0.7470 -0.7470 -0.7448 -0.7448 0.1177 0.1177 0.1512 0.1512 0.1555 0.1555 1.5999 1.5999 1.6192 1.6192 1.6197 1.6197 3.2883 3.2883 5.9957 5.9957 6.0610 6.0610 6.0647 6.0648 k = 0.0349-0.0201 0.0285 ( 3823 PWs) bands (ev): -25.8088 -25.8088 -21.4888 -21.4888 -16.3113 -16.3113 -16.2939 -16.2939 -16.2916 -16.2916 -10.5563 -10.5563 -9.4730 -9.4730 -9.2087 -9.2087 -9.2080 -9.2080 -5.1729 -5.1729 -5.1181 -5.1181 -5.1105 -5.1105 -0.7470 -0.7470 -0.7419 -0.7419 0.1107 0.1107 0.1439 0.1439 0.1526 0.1526 1.5954 1.5954 1.6146 1.6146 1.6154 1.6154 3.3025 3.3025 6.0002 6.0002 6.0639 6.0640 6.0721 6.0721 k = 0.0465-0.0269 0.0380 ( 3815 PWs) bands (ev): -25.8088 -25.8088 -21.4883 -21.4883 -16.3129 -16.3129 -16.2957 -16.2957 -16.2918 -16.2918 -10.5492 -10.5492 -9.4726 -9.4726 -9.2087 -9.2087 -9.2073 -9.2073 -5.1742 -5.1742 -5.1198 -5.1198 -5.1073 -5.1073 -0.7468 -0.7468 -0.7379 -0.7379 0.0991 0.0991 0.1355 0.1355 0.1485 0.1485 1.5893 1.5893 1.6082 1.6083 1.6095 1.6095 3.3221 3.3221 6.0057 6.0057 6.0688 6.0688 6.0822 6.0822 k = 0.0581-0.0336 0.0475 ( 3803 PWs) bands (ev): -25.8087 -25.8087 -21.4876 -21.4876 -16.3152 -16.3152 -16.2975 -16.2975 -16.2920 -16.2920 -10.5401 -10.5401 -9.4721 -9.4721 -9.2087 -9.2087 -9.2066 -9.2066 -5.1772 -5.1772 -5.1209 -5.1209 -5.1033 -5.1033 -0.7467 -0.7467 -0.7327 -0.7327 0.0824 0.0824 0.1271 0.1271 0.1433 0.1433 1.5815 1.5815 1.6002 1.6002 1.6019 1.6020 3.3468 3.3468 6.0115 6.0115 6.0761 6.0761 6.0951 6.0951 k = 0.0698-0.0403 0.0570 ( 3803 PWs) bands (ev): -25.8087 -25.8087 -21.4868 -21.4868 -16.3186 -16.3186 -16.2993 -16.2993 -16.2923 -16.2923 -10.5290 -10.5290 -9.4716 -9.4716 -9.2086 -9.2086 -9.2057 -9.2057 -5.1823 -5.1823 -5.1206 -5.1206 -5.0983 -5.0983 -0.7467 -0.7467 -0.7264 -0.7264 0.0608 0.0608 0.1186 0.1186 0.1368 0.1368 1.5721 1.5721 1.5906 1.5907 1.5928 1.5928 3.3765 3.3765 6.0169 6.0169 6.0864 6.0864 6.1107 6.1107 k = 0.0814-0.0470 0.0665 ( 3803 PWs) bands (ev): -25.8086 -25.8086 -21.4859 -21.4859 -16.3230 -16.3230 -16.3008 -16.3008 -16.2927 -16.2927 -10.5160 -10.5160 -9.4710 -9.4710 -9.2086 -9.2086 -9.2046 -9.2046 -5.1901 -5.1901 -5.1186 -5.1186 -5.0926 -5.0926 -0.7466 -0.7466 -0.7190 -0.7190 0.0350 0.0350 0.1097 0.1097 0.1292 0.1292 1.5613 1.5613 1.5796 1.5796 1.5821 1.5822 3.4106 3.4106 6.0215 6.0215 6.1003 6.1003 6.1287 6.1287 k = 0.0930-0.0537 0.0760 ( 3799 PWs) bands (ev): -25.8085 -25.8085 -21.4849 -21.4849 -16.3285 -16.3285 -16.3021 -16.3021 -16.2931 -16.2931 -10.5011 -10.5011 -9.4702 -9.4702 -9.2086 -9.2086 -9.2034 -9.2034 -5.2005 -5.2005 -5.1149 -5.1149 -5.0860 -5.0860 -0.7467 -0.7467 -0.7105 -0.7105 0.0056 0.0056 0.1002 0.1002 0.1205 0.1205 1.5491 1.5491 1.5673 1.5673 1.5700 1.5701 3.4490 3.4490 6.0250 6.0250 6.1175 6.1175 6.1492 6.1492 k = 0.1047-0.0604 0.0854 ( 3803 PWs) bands (ev): -25.8085 -25.8085 -21.4837 -21.4837 -16.3350 -16.3350 -16.3032 -16.3032 -16.2936 -16.2936 -10.4844 -10.4844 -9.4694 -9.4694 -9.2085 -9.2085 -9.2021 -9.2021 -5.2133 -5.2133 -5.1095 -5.1095 -5.0786 -5.0786 -0.7469 -0.7469 -0.7009 -0.7009 -0.0267 -0.0267 0.0897 0.0897 0.1105 0.1105 1.5356 1.5356 1.5538 1.5538 1.5565 1.5566 3.4912 3.4912 6.0278 6.0278 6.1378 6.1379 6.1719 6.1719 k = 0.1163-0.0671 0.0949 ( 3811 PWs) bands (ev): -25.8084 -25.8084 -21.4825 -21.4825 -16.3424 -16.3424 -16.3042 -16.3042 -16.2941 -16.2941 -10.4658 -10.4658 -9.4686 -9.4686 -9.2085 -9.2085 -9.2007 -9.2007 -5.2282 -5.2282 -5.1029 -5.1029 -5.0704 -5.0704 -0.7473 -0.7473 -0.6901 -0.6901 -0.0615 -0.0615 0.0784 0.0784 0.0994 0.0994 1.5211 1.5211 1.5392 1.5393 1.5417 1.5417 3.5368 3.5368 6.0298 6.0299 6.1609 6.1609 6.1966 6.1966 k = 0.1279-0.0738 0.1044 ( 3811 PWs) bands (ev): -25.8083 -25.8083 -21.4811 -21.4811 -16.3505 -16.3505 -16.3051 -16.3051 -16.2946 -16.2946 -10.4455 -10.4455 -9.4677 -9.4677 -9.2084 -9.2084 -9.1992 -9.1992 -5.2450 -5.2450 -5.0952 -5.0952 -5.0616 -5.0616 -0.7479 -0.7479 -0.6784 -0.6784 -0.0983 -0.0983 0.0660 0.0660 0.0871 0.0871 1.5056 1.5056 1.5237 1.5238 1.5258 1.5258 3.5855 3.5855 6.0315 6.0315 6.1863 6.1863 6.2232 6.2232 k = 0.1395-0.0806 0.1139 ( 3819 PWs) bands (ev): -25.8082 -25.8082 -21.4796 -21.4796 -16.3593 -16.3593 -16.3060 -16.3060 -16.2952 -16.2952 -10.4236 -10.4236 -9.4667 -9.4667 -9.2083 -9.2083 -9.1976 -9.1976 -5.2636 -5.2636 -5.0866 -5.0866 -5.0520 -5.0520 -0.7487 -0.7487 -0.6655 -0.6655 -0.1367 -0.1367 0.0525 0.0525 0.0738 0.0738 1.4891 1.4891 1.5072 1.5072 1.5092 1.5092 3.6369 3.6369 6.0328 6.0328 6.2137 6.2137 6.2515 6.2515 k = 0.1512-0.0873 0.1234 ( 3823 PWs) bands (ev): -25.8081 -25.8081 -21.4780 -21.4780 -16.3688 -16.3688 -16.3068 -16.3068 -16.2958 -16.2958 -10.4001 -10.4001 -9.4657 -9.4657 -9.2082 -9.2082 -9.1959 -9.1959 -5.2838 -5.2838 -5.0771 -5.0771 -5.0418 -5.0418 -0.7498 -0.7498 -0.6517 -0.6517 -0.1763 -0.1763 0.0381 0.0381 0.0593 0.0593 1.4718 1.4718 1.4894 1.4894 1.4924 1.4924 3.6906 3.6906 6.0338 6.0338 6.2429 6.2429 6.2813 6.2813 k = 0.1628-0.0940 0.1329 ( 3823 PWs) bands (ev): -25.8080 -25.8080 -21.4763 -21.4763 -16.3788 -16.3788 -16.3076 -16.3076 -16.2964 -16.2964 -10.3750 -10.3750 -9.4647 -9.4647 -9.2081 -9.2081 -9.1942 -9.1942 -5.3054 -5.3054 -5.0669 -5.0669 -5.0311 -5.0311 -0.7513 -0.7513 -0.6368 -0.6368 -0.2167 -0.2167 0.0226 0.0226 0.0438 0.0438 1.4534 1.4535 1.4708 1.4708 1.4755 1.4755 3.7463 3.7463 6.0346 6.0346 6.2736 6.2736 6.3125 6.3125 k = 0.1744-0.1007 0.1424 ( 3823 PWs) bands (ev): -25.8079 -25.8079 -21.4745 -21.4745 -16.3893 -16.3893 -16.3084 -16.3084 -16.2971 -16.2971 -10.3485 -10.3485 -9.4637 -9.4637 -9.2080 -9.2080 -9.1924 -9.1924 -5.3284 -5.3284 -5.0560 -5.0560 -5.0197 -5.0197 -0.7531 -0.7531 -0.6210 -0.6210 -0.2576 -0.2576 0.0062 0.0062 0.0273 0.0273 1.4339 1.4339 1.4520 1.4520 1.4585 1.4586 3.8038 3.8038 6.0352 6.0352 6.3055 6.3055 6.3447 6.3447 k = 0.1860-0.1074 0.1519 ( 3815 PWs) bands (ev): -25.8078 -25.8078 -21.4726 -21.4726 -16.4002 -16.4002 -16.3092 -16.3092 -16.2978 -16.2978 -10.3207 -10.3207 -9.4626 -9.4626 -9.2079 -9.2079 -9.1906 -9.1906 -5.3527 -5.3527 -5.0446 -5.0446 -5.0079 -5.0079 -0.7553 -0.7553 -0.6042 -0.6042 -0.2987 -0.2986 -0.0111 -0.0111 0.0098 0.0098 1.4128 1.4128 1.4335 1.4335 1.4416 1.4416 3.8626 3.8626 6.0356 6.0356 6.3384 6.3384 6.3778 6.3778 k = 0.1977-0.1141 0.1614 ( 3815 PWs) bands (ev): -25.8076 -25.8076 -21.4707 -21.4707 -16.4115 -16.4115 -16.3100 -16.3100 -16.2985 -16.2985 -10.2916 -10.2916 -9.4615 -9.4615 -9.2078 -9.2078 -9.1888 -9.1888 -5.3781 -5.3781 -5.0327 -5.0327 -4.9957 -4.9957 -0.7579 -0.7579 -0.5865 -0.5865 -0.3396 -0.3396 -0.0294 -0.0294 -0.0086 -0.0086 1.3902 1.3902 1.4155 1.4155 1.4247 1.4247 3.9224 3.9224 6.0358 6.0358 6.3721 6.3721 6.4117 6.4117 k = 0.2093-0.1208 0.1709 ( 3815 PWs) bands (ev): -25.8075 -25.8075 -21.4686 -21.4686 -16.4231 -16.4231 -16.3108 -16.3108 -16.2993 -16.2993 -10.2614 -10.2614 -9.4605 -9.4605 -9.2076 -9.2076 -9.1871 -9.1871 -5.4045 -5.4045 -5.0204 -5.0204 -4.9831 -4.9831 -0.7609 -0.7609 -0.5679 -0.5679 -0.3801 -0.3801 -0.0484 -0.0484 -0.0278 -0.0278 1.3661 1.3661 1.3982 1.3982 1.4081 1.4081 3.9831 3.9831 6.0357 6.0357 6.4064 6.4064 6.4461 6.4461 k = 0.2209-0.1276 0.1804 ( 3827 PWs) bands (ev): -25.8074 -25.8074 -21.4666 -21.4666 -16.4348 -16.4348 -16.3116 -16.3116 -16.3001 -16.3001 -10.2301 -10.2301 -9.4595 -9.4595 -9.2075 -9.2075 -9.1854 -9.1854 -5.4319 -5.4319 -5.0078 -5.0078 -4.9701 -4.9701 -0.7644 -0.7644 -0.5485 -0.5485 -0.4200 -0.4200 -0.0681 -0.0681 -0.0477 -0.0477 1.3408 1.3408 1.3816 1.3816 1.3918 1.3918 4.0443 4.0443 6.0353 6.0353 6.4411 6.4411 6.4809 6.4809 k = 0.2326-0.1343 0.1899 ( 3823 PWs) bands (ev): -25.8073 -25.8073 -21.4645 -21.4645 -16.4468 -16.4468 -16.3125 -16.3125 -16.3008 -16.3008 -10.1980 -10.1980 -9.4585 -9.4585 -9.2073 -9.2073 -9.1838 -9.1838 -5.4601 -5.4601 -4.9949 -4.9949 -4.9569 -4.9569 -0.7684 -0.7684 -0.5282 -0.5282 -0.4591 -0.4591 -0.0884 -0.0884 -0.0683 -0.0683 1.3145 1.3145 1.3656 1.3656 1.3760 1.3760 4.1058 4.1058 6.0347 6.0347 6.4760 6.4760 6.5158 6.5158 k = 0.2442-0.1410 0.1994 ( 3831 PWs) bands (ev): -25.8072 -25.8072 -21.4624 -21.4624 -16.4588 -16.4588 -16.3133 -16.3133 -16.3016 -16.3016 -10.1650 -10.1650 -9.4575 -9.4575 -9.2071 -9.2071 -9.1823 -9.1823 -5.4890 -5.4890 -4.9818 -4.9818 -4.9436 -4.9436 -0.7729 -0.7729 -0.5073 -0.5073 -0.4970 -0.4970 -0.1093 -0.1093 -0.0894 -0.0894 1.2872 1.2872 1.3502 1.3502 1.3607 1.3607 4.1674 4.1674 6.0337 6.0337 6.5108 6.5108 6.5507 6.5507 k = 0.2558-0.1477 0.2089 ( 3831 PWs) bands (ev): -25.8071 -25.8071 -21.4602 -21.4602 -16.4708 -16.4708 -16.3141 -16.3141 -16.3024 -16.3024 -10.1314 -10.1314 -9.4566 -9.4566 -9.2070 -9.2070 -9.1810 -9.1810 -5.5184 -5.5183 -4.9686 -4.9686 -4.9301 -4.9301 -0.7778 -0.7778 -0.5338 -0.5338 -0.4856 -0.4856 -0.1306 -0.1306 -0.1109 -0.1109 1.2592 1.2592 1.3355 1.3355 1.3459 1.3459 4.2288 4.2288 6.0322 6.0322 6.5455 6.5455 6.5854 6.5854 k = 0.2674-0.1544 0.2184 ( 3831 PWs) bands (ev): -25.8069 -25.8069 -21.4581 -21.4581 -16.4828 -16.4828 -16.3149 -16.3149 -16.3031 -16.3031 -10.0972 -10.0972 -9.4557 -9.4557 -9.2068 -9.2068 -9.1798 -9.1798 -5.5482 -5.5482 -4.9553 -4.9553 -4.9165 -4.9165 -0.7832 -0.7832 -0.5691 -0.5691 -0.4633 -0.4633 -0.1521 -0.1521 -0.1326 -0.1326 1.2305 1.2305 1.3215 1.3215 1.3318 1.3318 4.2898 4.2898 6.0304 6.0304 6.5798 6.5798 6.6197 6.6197 k = 0.2791-0.1611 0.2279 ( 3823 PWs) bands (ev): -25.8068 -25.8068 -21.4559 -21.4559 -16.4947 -16.4947 -16.3157 -16.3157 -16.3039 -16.3039 -10.0627 -10.0627 -9.4549 -9.4549 -9.2065 -9.2065 -9.1788 -9.1788 -5.5782 -5.5782 -4.9420 -4.9420 -4.9030 -4.9030 -0.7890 -0.7890 -0.6029 -0.6029 -0.4404 -0.4404 -0.1738 -0.1738 -0.1545 -0.1545 1.2012 1.2012 1.3082 1.3082 1.3184 1.3184 4.3502 4.3502 6.0281 6.0281 6.6136 6.6136 6.6535 6.6535 k = 0.2907-0.1678 0.2374 ( 3823 PWs) bands (ev): -25.8067 -25.8067 -21.4537 -21.4537 -16.5064 -16.5064 -16.3165 -16.3165 -16.3047 -16.3047 -10.0280 -10.0280 -9.4542 -9.4542 -9.2063 -9.2063 -9.1780 -9.1780 -5.6084 -5.6084 -4.9288 -4.9288 -4.8896 -4.8896 -0.7953 -0.7953 -0.6350 -0.6350 -0.4170 -0.4170 -0.1954 -0.1954 -0.1764 -0.1764 1.1715 1.1715 1.2957 1.2957 1.3057 1.3057 4.4098 4.4098 6.0253 6.0253 6.6467 6.6467 6.6866 6.6866 k = 0.3023-0.1745 0.2468 ( 3832 PWs) bands (ev): -25.8066 -25.8066 -21.4516 -21.4516 -16.5179 -16.5179 -16.3172 -16.3172 -16.3054 -16.3054 -9.9931 -9.9931 -9.4535 -9.4535 -9.2061 -9.2061 -9.1775 -9.1775 -5.6385 -5.6385 -4.9158 -4.9158 -4.8764 -4.8764 -0.8020 -0.8020 -0.6654 -0.6654 -0.3933 -0.3933 -0.2170 -0.2170 -0.1982 -0.1982 1.1416 1.1416 1.2839 1.2839 1.2937 1.2937 4.4684 4.4684 6.0220 6.0220 6.6790 6.6790 6.7188 6.7188 k = 0.3140-0.1813 0.2563 ( 3840 PWs) bands (ev): -25.8065 -25.8065 -21.4496 -21.4496 -16.5291 -16.5291 -16.3180 -16.3180 -16.3061 -16.3061 -9.9584 -9.9584 -9.4530 -9.4530 -9.2059 -9.2059 -9.1772 -9.1772 -5.6683 -5.6683 -4.9031 -4.9031 -4.8634 -4.8634 -0.8090 -0.8090 -0.6938 -0.6938 -0.3692 -0.3692 -0.2383 -0.2383 -0.2197 -0.2197 1.1114 1.1114 1.2729 1.2729 1.2824 1.2824 4.5257 4.5257 6.0181 6.0181 6.7103 6.7103 6.7501 6.7501 k = 0.3256-0.1880 0.2658 ( 3856 PWs) bands (ev): -25.8064 -25.8064 -21.4476 -21.4476 -16.5400 -16.5400 -16.3187 -16.3187 -16.3068 -16.3068 -9.9239 -9.9239 -9.4526 -9.4526 -9.2057 -9.2057 -9.1773 -9.1773 -5.6977 -5.6977 -4.8907 -4.8907 -4.8507 -4.8507 -0.8164 -0.8164 -0.7204 -0.7204 -0.3449 -0.3449 -0.2592 -0.2592 -0.2407 -0.2407 1.0813 1.0813 1.2626 1.2626 1.2719 1.2719 4.5815 4.5815 6.0136 6.0136 6.7404 6.7404 6.7802 6.7802 k = 0.3372-0.1947 0.2753 ( 3856 PWs) bands (ev): -25.8063 -25.8063 -21.4456 -21.4456 -16.5504 -16.5504 -16.3194 -16.3194 -16.3075 -16.3075 -9.8899 -9.8899 -9.4523 -9.4523 -9.2055 -9.2055 -9.1776 -9.1776 -5.7265 -5.7265 -4.8786 -4.8786 -4.8384 -4.8384 -0.8241 -0.8241 -0.7448 -0.7448 -0.3206 -0.3206 -0.2795 -0.2795 -0.2612 -0.2612 1.0512 1.0512 1.2531 1.2531 1.2622 1.2622 4.6357 4.6357 6.0086 6.0086 6.7693 6.7693 6.8091 6.8091 k = 0.3488-0.2014 0.2848 ( 3836 PWs) bands (ev): -25.8062 -25.8062 -21.4437 -21.4437 -16.5604 -16.5604 -16.3200 -16.3200 -16.3082 -16.3082 -9.8565 -9.8565 -9.4521 -9.4521 -9.2053 -9.2053 -9.1782 -9.1782 -5.7545 -5.7545 -4.8670 -4.8670 -4.8266 -4.8266 -0.8320 -0.8320 -0.7672 -0.7672 -0.3001 -0.3001 -0.2954 -0.2954 -0.2810 -0.2810 1.0215 1.0215 1.2444 1.2444 1.2532 1.2532 4.6881 4.6881 6.0031 6.0031 6.7968 6.7968 6.8366 6.8366 k = 0.3605-0.2081 0.2943 ( 3836 PWs) bands (ev): -25.8061 -25.8061 -21.4419 -21.4419 -16.5699 -16.5699 -16.3207 -16.3207 -16.3088 -16.3088 -9.8239 -9.8239 -9.4521 -9.4521 -9.2051 -9.2051 -9.1792 -9.1792 -5.7816 -5.7816 -4.8559 -4.8559 -4.8153 -4.8153 -0.8403 -0.8403 -0.7873 -0.7873 -0.3182 -0.3182 -0.3000 -0.3000 -0.2719 -0.2719 0.9922 0.9922 1.2364 1.2364 1.2450 1.2450 4.7383 4.7383 5.9971 5.9971 6.8228 6.8228 6.8626 6.8626 k = 0.3721-0.2148 0.3038 ( 3840 PWs) bands (ev): -25.8060 -25.8060 -21.4402 -21.4402 -16.5788 -16.5788 -16.3213 -16.3213 -16.3093 -16.3093 -9.7924 -9.7924 -9.4524 -9.4524 -9.2049 -9.2049 -9.1805 -9.1805 -5.8074 -5.8074 -4.8455 -4.8455 -4.8047 -4.8047 -0.8489 -0.8489 -0.8052 -0.8052 -0.3360 -0.3360 -0.3180 -0.3180 -0.2482 -0.2482 0.9637 0.9637 1.2291 1.2291 1.2375 1.2375 4.7862 4.7862 5.9906 5.9906 6.8472 6.8472 6.8869 6.8869 k = 0.3837-0.2215 0.3133 ( 3840 PWs) bands (ev): -25.8059 -25.8059 -21.4386 -21.4386 -16.5871 -16.5871 -16.3218 -16.3218 -16.3099 -16.3099 -9.7621 -9.7621 -9.4528 -9.4528 -9.2047 -9.2047 -9.1821 -9.1821 -5.8318 -5.8318 -4.8357 -4.8357 -4.7947 -4.7947 -0.8576 -0.8576 -0.8208 -0.8208 -0.3528 -0.3528 -0.3349 -0.3349 -0.2250 -0.2250 0.9360 0.9360 1.2225 1.2225 1.2307 1.2307 4.8314 4.8314 5.9838 5.9838 6.8698 6.8698 6.9095 6.9095 k = 0.3953-0.2283 0.3228 ( 3832 PWs) bands (ev): -25.8059 -25.8059 -21.4371 -21.4371 -16.5947 -16.5947 -16.3223 -16.3223 -16.3104 -16.3104 -9.7332 -9.7332 -9.4534 -9.4534 -9.2045 -9.2045 -9.1839 -9.1839 -5.8546 -5.8546 -4.8266 -4.8266 -4.7854 -4.7854 -0.8666 -0.8666 -0.8342 -0.8342 -0.3683 -0.3683 -0.3505 -0.3505 -0.2027 -0.2027 0.9096 0.9096 1.2166 1.2166 1.2246 1.2246 4.8738 4.8738 5.9768 5.9768 6.8906 6.8906 6.9303 6.9303 k = 0.4070-0.2350 0.3323 ( 3836 PWs) bands (ev): -25.8058 -25.8058 -21.4358 -21.4358 -16.6016 -16.6016 -16.3228 -16.3228 -16.3108 -16.3108 -9.7060 -9.7060 -9.4544 -9.4544 -9.2043 -9.2043 -9.1860 -9.1860 -5.8756 -5.8756 -4.8183 -4.8183 -4.7770 -4.7770 -0.8754 -0.8754 -0.8454 -0.8454 -0.3826 -0.3826 -0.3648 -0.3648 -0.1814 -0.1814 0.8845 0.8845 1.2114 1.2114 1.2192 1.2192 4.9129 4.9129 5.9696 5.9696 6.9094 6.9094 6.9491 6.9491 k = 0.4186-0.2417 0.3418 ( 3836 PWs) bands (ev): -25.8057 -25.8057 -21.4345 -21.4345 -16.6078 -16.6078 -16.3232 -16.3232 -16.3112 -16.3112 -9.6807 -9.6807 -9.4556 -9.4556 -9.2042 -9.2042 -9.1882 -9.1882 -5.8947 -5.8947 -4.8109 -4.8109 -4.7694 -4.7694 -0.8839 -0.8839 -0.8547 -0.8547 -0.3954 -0.3954 -0.3777 -0.3777 -0.1615 -0.1615 0.8613 0.8613 1.2069 1.2069 1.2145 1.2145 4.9486 4.9486 5.9625 5.9625 6.9262 6.9262 6.9659 6.9659 k = 0.4302-0.2484 0.3513 ( 3840 PWs) bands (ev): -25.8057 -25.8057 -21.4335 -21.4335 -16.6133 -16.6133 -16.3235 -16.3235 -16.3116 -16.3116 -9.6575 -9.6575 -9.4570 -9.4570 -9.2041 -9.2041 -9.1904 -9.1904 -5.9116 -5.9116 -4.8043 -4.8043 -4.7627 -4.7627 -0.8916 -0.8916 -0.8625 -0.8625 -0.4068 -0.4068 -0.3891 -0.3891 -0.1432 -0.1432 0.8401 0.8401 1.2029 1.2029 1.2104 1.2104 4.9804 4.9804 5.9557 5.9557 6.9410 6.9410 6.9807 6.9807 k = 0.4419-0.2551 0.3608 ( 3844 PWs) bands (ev): -25.8057 -25.8057 -21.4326 -21.4326 -16.6179 -16.6179 -16.3238 -16.3238 -16.3119 -16.3119 -9.6369 -9.6369 -9.4588 -9.4588 -9.2039 -9.2039 -9.1926 -9.1926 -5.9262 -5.9262 -4.7987 -4.7987 -4.7569 -4.7569 -0.8984 -0.8984 -0.8690 -0.8690 -0.4165 -0.4165 -0.3988 -0.3988 -0.1270 -0.1270 0.8213 0.8213 1.1996 1.1996 1.2070 1.2070 5.0081 5.0081 5.9493 5.9493 6.9535 6.9535 6.9932 6.9932 k = 0.4535-0.2618 0.3703 ( 3844 PWs) bands (ev): -25.8056 -25.8056 -21.4318 -21.4318 -16.6218 -16.6218 -16.3241 -16.3241 -16.3121 -16.3121 -9.6190 -9.6190 -9.4607 -9.4607 -9.2038 -9.2038 -9.1947 -9.1947 -5.9384 -5.9384 -4.7940 -4.7940 -4.7521 -4.7521 -0.9040 -0.9040 -0.8742 -0.8742 -0.4246 -0.4246 -0.4069 -0.4069 -0.1130 -0.1130 0.8053 0.8053 1.1970 1.1970 1.2042 1.2042 5.0313 5.0313 5.9437 5.9437 6.9639 6.9639 7.0036 7.0036 k = 0.4651-0.2685 0.3798 ( 3844 PWs) bands (ev): -25.8056 -25.8056 -21.4312 -21.4312 -16.6248 -16.6248 -16.3243 -16.3243 -16.3123 -16.3123 -9.6044 -9.6044 -9.4627 -9.4627 -9.2038 -9.2038 -9.1964 -9.1964 -5.9480 -5.9480 -4.7904 -4.7904 -4.7484 -4.7484 -0.9084 -0.9084 -0.8783 -0.8783 -0.4309 -0.4309 -0.4133 -0.4132 -0.1018 -0.1018 0.7924 0.7924 1.1949 1.1949 1.2020 1.2020 5.0497 5.0497 5.9390 5.9390 6.9720 6.9720 7.0117 7.0117 k = 0.4767-0.2752 0.3893 ( 3836 PWs) bands (ev): -25.8056 -25.8056 -21.4308 -21.4308 -16.6270 -16.6270 -16.3244 -16.3244 -16.3125 -16.3125 -9.5934 -9.5934 -9.4644 -9.4644 -9.2037 -9.2037 -9.1978 -9.1978 -5.9549 -5.9549 -4.7877 -4.7877 -4.7457 -4.7457 -0.9116 -0.9116 -0.8813 -0.8813 -0.4354 -0.4354 -0.4178 -0.4178 -0.0935 -0.0935 0.7830 0.7830 1.1934 1.1934 1.2005 1.2005 5.0631 5.0631 5.9355 5.9355 6.9779 6.9779 7.0176 7.0176 k = 0.4884-0.2820 0.3988 ( 3844 PWs) bands (ev): -25.8056 -25.8056 -21.4305 -21.4305 -16.6283 -16.6283 -16.3245 -16.3245 -16.3126 -16.3126 -9.5866 -9.5866 -9.4656 -9.4656 -9.2037 -9.2037 -9.1987 -9.1987 -5.9591 -5.9591 -4.7862 -4.7862 -4.7441 -4.7441 -0.9134 -0.9134 -0.8830 -0.8830 -0.4382 -0.4382 -0.4206 -0.4206 -0.0885 -0.0885 0.7772 0.7772 1.1925 1.1925 1.1996 1.1996 5.0713 5.0713 5.9333 5.9333 6.9814 6.9814 7.0211 7.0211 k = 0.5000-0.2887 0.4082 ( 3860 PWs) bands (ev): -25.8056 -25.8056 -21.4305 -21.4305 -16.6287 -16.6287 -16.3246 -16.3246 -16.3126 -16.3126 -9.5842 -9.5842 -9.4661 -9.4661 -9.2037 -9.2037 -9.1990 -9.1990 -5.9605 -5.9605 -4.7856 -4.7856 -4.7436 -4.7436 -0.9141 -0.9141 -0.8836 -0.8836 -0.4391 -0.4391 -0.4215 -0.4215 -0.0867 -0.0867 0.7753 0.7753 1.1922 1.1922 1.1993 1.1993 5.0740 5.0740 5.9326 5.9326 6.9825 6.9825 7.0222 7.0222 k = 0.5000-0.2887 0.4082 ( 3860 PWs) bands (ev): -25.8056 -25.8056 -21.4305 -21.4305 -16.6287 -16.6287 -16.3246 -16.3246 -16.3126 -16.3126 -9.5842 -9.5842 -9.4661 -9.4661 -9.2037 -9.2037 -9.1990 -9.1990 -5.9605 -5.9605 -4.7856 -4.7856 -4.7436 -4.7436 -0.9141 -0.9141 -0.8836 -0.8836 -0.4391 -0.4391 -0.4215 -0.4215 -0.0867 -0.0867 0.7753 0.7753 1.1922 1.1922 1.1993 1.1993 5.0740 5.0740 5.9326 5.9326 6.9825 6.9825 7.0222 7.0222 k = 0.5000-0.2756 0.4175 ( 3848 PWs) bands (ev): -25.8056 -25.8056 -21.4305 -21.4305 -16.6291 -16.6283 -16.3250 -16.3241 -16.3126 -16.3126 -9.5851 -9.5851 -9.4660 -9.4650 -9.2035 -9.2034 -9.1993 -9.1984 -5.9615 -5.9591 -4.7872 -4.7844 -4.7438 -4.7436 -0.9134 -0.9131 -0.8848 -0.8846 -0.4391 -0.4382 -0.4212 -0.4209 -0.0861 -0.0859 0.7751 0.7755 1.1910 1.1918 1.1983 1.1986 5.0739 5.0743 5.9326 5.9348 6.9813 6.9828 7.0218 7.0218 k = 0.5000-0.2624 0.4268 ( 3852 PWs) bands (ev): -25.8056 -25.8056 -21.4305 -21.4305 -16.6295 -16.6279 -16.3254 -16.3236 -16.3126 -16.3126 -9.5878 -9.5878 -9.4649 -9.4630 -9.2032 -9.2027 -9.1991 -9.1976 -5.9622 -5.9574 -4.7890 -4.7834 -4.7443 -4.7440 -0.9111 -0.9106 -0.8881 -0.8876 -0.4385 -0.4369 -0.4199 -0.4192 -0.0840 -0.0835 0.7750 0.7758 1.1881 1.1897 1.1958 1.1963 5.0742 5.0750 5.9349 5.9393 6.9790 6.9821 7.0204 7.0204 k = 0.5000-0.2493 0.4361 ( 3848 PWs) bands (ev): -25.8056 -25.8056 -21.4305 -21.4305 -16.6298 -16.6275 -16.3258 -16.3232 -16.3125 -16.3125 -9.5920 -9.5920 -9.4629 -9.4600 -9.2033 -9.2013 -9.1979 -9.1968 -5.9626 -5.9554 -4.7912 -4.7827 -4.7451 -4.7446 -0.9074 -0.9065 -0.8933 -0.8926 -0.4381 -0.4359 -0.4170 -0.4158 -0.0803 -0.0796 0.7749 0.7761 1.1837 1.1861 1.1916 1.1923 5.0747 5.0760 5.9394 5.9459 6.9756 6.9805 7.0181 7.0184 k = 0.5000-0.2362 0.4454 ( 3848 PWs) bands (ev): -25.8056 -25.8056 -21.4305 -21.4305 -16.6302 -16.6271 -16.3262 -16.3227 -16.3125 -16.3124 -9.5975 -9.5975 -9.4603 -9.4564 -9.2037 -9.1996 -9.1957 -9.1957 -5.9627 -5.9531 -4.7937 -4.7822 -4.7462 -4.7453 -0.9034 -0.9023 -0.8989 -0.8980 -0.4386 -0.4359 -0.4120 -0.4102 -0.0752 -0.0743 0.7749 0.7765 1.1776 1.1808 1.1860 1.1869 5.0755 5.0772 5.9460 5.9547 6.9709 6.9777 7.0153 7.0159 k = 0.5000-0.2231 0.4546 ( 3846 PWs) bands (ev): -25.8056 -25.8056 -21.4306 -21.4306 -16.6305 -16.6267 -16.3265 -16.3222 -16.3124 -16.3123 -9.6039 -9.6039 -9.4573 -9.4524 -9.2043 -9.1979 -9.1941 -9.1928 -5.9625 -5.9506 -4.7966 -4.7820 -4.7477 -4.7462 -0.9095 -0.9083 -0.8944 -0.8929 -0.4400 -0.4369 -0.4053 -0.4029 -0.0685 -0.0674 0.7749 0.7769 1.1701 1.1742 1.1789 1.1800 5.0766 5.0787 5.9546 5.9656 6.9646 6.9736 7.0120 7.0132 k = 0.5000-0.2099 0.4639 ( 3846 PWs) bands (ev): -25.8056 -25.8056 -21.4306 -21.4306 -16.6308 -16.6263 -16.3269 -16.3216 -16.3124 -16.3122 -9.6111 -9.6110 -9.4541 -9.4482 -9.2050 -9.1965 -9.1916 -9.1894 -5.9620 -5.9478 -4.7998 -4.7820 -4.7493 -4.7471 -0.9188 -0.9176 -0.8863 -0.8844 -0.4424 -0.4388 -0.3973 -0.3943 -0.0604 -0.0591 0.7750 0.7774 1.1613 1.1661 1.1705 1.1718 5.0779 5.0804 5.9651 5.9784 6.9568 6.9680 7.0087 7.0104 k = 0.5000-0.1968 0.4732 ( 3842 PWs) bands (ev): -25.8055 -25.8055 -21.4307 -21.4307 -16.6311 -16.6259 -16.3272 -16.3211 -16.3123 -16.3121 -9.6187 -9.6185 -9.4509 -9.4440 -9.2057 -9.1956 -9.1884 -9.1855 -5.9613 -5.9448 -4.8033 -4.7822 -4.7512 -4.7481 -0.9291 -0.9277 -0.8768 -0.8745 -0.4454 -0.4413 -0.3885 -0.3850 -0.0508 -0.0495 0.7751 0.7779 1.1512 1.1569 1.1609 1.1625 5.0795 5.0823 5.9773 5.9930 6.9474 6.9608 7.0054 7.0076 k = 0.5000-0.1837 0.4825 ( 3838 PWs) bands (ev): -25.8055 -25.8055 -21.4307 -21.4307 -16.6314 -16.6255 -16.3276 -16.3206 -16.3123 -16.3119 -9.6265 -9.6263 -9.4477 -9.4399 -9.2064 -9.1948 -9.1845 -9.1813 -5.9603 -5.9417 -4.8072 -4.7826 -4.7532 -4.7491 -0.9398 -0.9384 -0.8661 -0.8634 -0.4492 -0.4446 -0.3794 -0.3754 -0.0399 -0.0385 0.7752 0.7785 1.1400 1.1465 1.1504 1.1523 5.0812 5.0844 5.9911 6.0091 6.9364 6.9521 7.0025 7.0050 k = 0.5000-0.1706 0.4918 ( 3842 PWs) bands (ev): -25.8055 -25.8055 -21.4308 -21.4308 -16.6316 -16.6251 -16.3279 -16.3200 -16.3123 -16.3117 -9.6344 -9.6341 -9.4448 -9.4361 -9.2070 -9.1941 -9.1804 -9.1769 -5.9592 -5.9384 -4.8112 -4.7833 -4.7552 -4.7500 -0.9508 -0.9492 -0.8543 -0.8511 -0.4536 -0.4483 -0.3702 -0.3658 -0.0277 -0.0263 0.7754 0.7792 1.1279 1.1351 1.1390 1.1412 5.0830 5.0865 6.0062 6.0267 6.9240 6.9419 6.9998 7.0026 k = 0.5000-0.1575 0.5010 ( 3844 PWs) bands (ev): -25.8055 -25.8055 -21.4308 -21.4308 -16.6319 -16.6248 -16.3282 -16.3194 -16.3123 -16.3116 -9.6422 -9.6419 -9.4422 -9.4324 -9.2077 -9.1936 -9.1761 -9.1724 -5.9579 -5.9351 -4.8155 -4.7843 -4.7572 -4.7510 -0.9617 -0.9601 -0.8417 -0.8379 -0.4586 -0.4527 -0.3613 -0.3566 -0.0145 -0.0131 0.7756 0.7799 1.1150 1.1229 1.1271 1.1298 5.0849 5.0888 6.0223 6.0454 6.9104 6.9304 6.9973 7.0003 k = 0.5000-0.1443 0.5103 ( 3832 PWs) bands (ev): -25.8055 -25.8055 -21.4309 -21.4309 -16.6321 -16.6244 -16.3285 -16.3189 -16.3123 -16.3114 -9.6497 -9.6494 -9.4397 -9.4291 -9.2083 -9.1930 -9.1716 -9.1678 -5.9565 -5.9318 -4.8198 -4.7855 -4.7590 -4.7518 -0.9724 -0.9708 -0.8284 -0.8239 -0.4641 -0.4575 -0.3528 -0.3479 -0.0005 0.0009 0.7758 0.7807 1.1016 1.1101 1.1149 1.1180 5.0869 5.0911 6.0393 6.0650 6.8957 6.9180 6.9951 6.9981 k = 0.5000-0.1312 0.5196 ( 3826 PWs) bands (ev): -25.8055 -25.8055 -21.4310 -21.4309 -16.6323 -16.6241 -16.3288 -16.3183 -16.3123 -16.3111 -9.6570 -9.6566 -9.4376 -9.4260 -9.2089 -9.1925 -9.1672 -9.1632 -5.9551 -5.9285 -4.8242 -4.7869 -4.7608 -4.7526 -0.9826 -0.9810 -0.8145 -0.8094 -0.4702 -0.4628 -0.3448 -0.3398 0.0141 0.0153 0.7761 0.7815 1.0879 1.0969 1.1026 1.1063 5.0889 5.0933 6.0568 6.0852 6.8804 6.9049 6.9931 6.9961 k = 0.5000-0.1181 0.5289 ( 3824 PWs) bands (ev): -25.8055 -25.8055 -21.4310 -21.4310 -16.6325 -16.6238 -16.3290 -16.3178 -16.3123 -16.3109 -9.6638 -9.6634 -9.4357 -9.4233 -9.2094 -9.1921 -9.1628 -9.1588 -5.9536 -5.9253 -4.8285 -4.7885 -4.7623 -4.7533 -0.9923 -0.9907 -0.8004 -0.7944 -0.4769 -0.4685 -0.3376 -0.3324 0.0290 0.0300 0.7763 0.7823 1.0740 1.0835 1.0905 1.0948 5.0908 5.0955 6.0745 6.1056 6.8645 6.8914 6.9912 6.9942 k = 0.5000-0.1050 0.5381 ( 3824 PWs) bands (ev): -25.8055 -25.8055 -21.4311 -21.4311 -16.6326 -16.6235 -16.3293 -16.3173 -16.3124 -16.3107 -9.6701 -9.6696 -9.4340 -9.4209 -9.2099 -9.1917 -9.1587 -9.1547 -5.9521 -5.9222 -4.8326 -4.7903 -4.7635 -4.7539 -1.0013 -0.9996 -0.7863 -0.7793 -0.4839 -0.4745 -0.3311 -0.3258 0.0437 0.0446 0.7766 0.7832 1.0605 1.0704 1.0788 1.0837 5.0927 5.0976 6.0921 6.1260 6.8484 6.8778 6.9895 6.9925 k = 0.5000-0.0919 0.5474 ( 3824 PWs) bands (ev): -25.8055 -25.8055 -21.4311 -21.4311 -16.6328 -16.6232 -16.3295 -16.3168 -16.3124 -16.3105 -9.6758 -9.6753 -9.4326 -9.4188 -9.2104 -9.1914 -9.1549 -9.1508 -5.9507 -5.9194 -4.8365 -4.7922 -4.7646 -4.7545 -1.0094 -1.0078 -0.7723 -0.7644 -0.4913 -0.4808 -0.3254 -0.3200 0.0580 0.0587 0.7769 0.7840 1.0474 1.0577 1.0677 1.0733 5.0944 5.0996 6.1091 6.1459 6.8325 6.8645 6.9879 6.9910 k = 0.5000-0.0787 0.5567 ( 3824 PWs) bands (ev): -25.8055 -25.8055 -21.4312 -21.4312 -16.6329 -16.6230 -16.3297 -16.3163 -16.3125 -16.3104 -9.6809 -9.6804 -9.4315 -9.4170 -9.2108 -9.1911 -9.1514 -9.1473 -5.9494 -5.9168 -4.8401 -4.7940 -4.7655 -4.7549 -1.0167 -1.0150 -0.7590 -0.7499 -0.4989 -0.4872 -0.3204 -0.3150 0.0715 0.0720 0.7771 0.7849 1.0351 1.0458 1.0575 1.0637 5.0960 5.1013 6.1251 6.1647 6.8172 6.8517 6.9866 6.9896 k = 0.5000-0.0656 0.5660 ( 3822 PWs) bands (ev): -25.8055 -25.8055 -21.4312 -21.4312 -16.6330 -16.6228 -16.3298 -16.3158 -16.3127 -16.3102 -9.6853 -9.6848 -9.4305 -9.4154 -9.2111 -9.1908 -9.1484 -9.1443 -5.9482 -5.9145 -4.8432 -4.7957 -4.7661 -4.7553 -1.0229 -1.0213 -0.7465 -0.7361 -0.5065 -0.4935 -0.3162 -0.3108 0.0837 0.0840 0.7774 0.7856 1.0240 1.0350 1.0485 1.0553 5.0974 5.1029 6.1397 6.1821 6.8030 6.8400 6.9854 6.9884 k = 0.5000-0.0525 0.5753 ( 3834 PWs) bands (ev): -25.8055 -25.8055 -21.4313 -21.4313 -16.6331 -16.6227 -16.3300 -16.3154 -16.3128 -16.3101 -9.6889 -9.6884 -9.4298 -9.4142 -9.2114 -9.1906 -9.1458 -9.1417 -5.9472 -5.9126 -4.8459 -4.7972 -4.7667 -4.7557 -1.0281 -1.0265 -0.7353 -0.7236 -0.5137 -0.4993 -0.3128 -0.3074 0.0943 0.0944 0.7776 0.7863 1.0144 1.0257 1.0408 1.0481 5.0986 5.1042 6.1524 6.1974 6.7902 6.8296 6.9844 6.9874 k = 0.5000-0.0394 0.5845 ( 3840 PWs) bands (ev): -25.8055 -25.8055 -21.4313 -21.4313 -16.6332 -16.6225 -16.3301 -16.3150 -16.3130 -16.3100 -9.6918 -9.6913 -9.4292 -9.4133 -9.2116 -9.1905 -9.1438 -9.1397 -5.9464 -5.9110 -4.8481 -4.7984 -4.7671 -4.7559 -1.0322 -1.0306 -0.7259 -0.7129 -0.5203 -0.5045 -0.3102 -0.3047 0.1030 0.1030 0.7778 0.7869 1.0065 1.0181 1.0346 1.0423 5.0995 5.1052 6.1629 6.2101 6.7796 6.8211 6.9836 6.9866 k = 0.5000-0.0262 0.5938 ( 3840 PWs) bands (ev): -25.8055 -25.8055 -21.4313 -21.4313 -16.6332 -16.6224 -16.3302 -16.3146 -16.3132 -16.3099 -9.6939 -9.6933 -9.4288 -9.4126 -9.2118 -9.1904 -9.1423 -9.1382 -5.9458 -5.9099 -4.8497 -4.7993 -4.7674 -4.7561 -1.0351 -1.0335 -0.7188 -0.7046 -0.5255 -0.5086 -0.3083 -0.3029 0.1093 0.1094 0.7779 0.7874 1.0007 1.0125 1.0300 1.0380 5.1002 5.1060 6.1707 6.2197 6.7716 6.8146 6.9831 6.9860 k = 0.5000-0.0131 0.6031 ( 3840 PWs) bands (ev): -25.8055 -25.8055 -21.4313 -21.4313 -16.6333 -16.6224 -16.3302 -16.3144 -16.3134 -16.3098 -9.6951 -9.6946 -9.4285 -9.4122 -9.2119 -9.1903 -9.1414 -9.1373 -5.9454 -5.9092 -4.8506 -4.7999 -4.7675 -4.7562 -1.0369 -1.0353 -0.7142 -0.6992 -0.5290 -0.5112 -0.3072 -0.3017 0.1131 0.1134 0.7780 0.7877 0.9971 1.0090 1.0272 1.0355 5.1006 5.1064 6.1755 6.2257 6.7665 6.8107 6.9827 6.9857 k = 0.5000-0.0000 0.6124 ( 3828 PWs) bands (ev): -25.8055 -25.8055 -21.4313 -21.4313 -16.6333 -16.6224 -16.3302 -16.3142 -16.3135 -16.3098 -9.6955 -9.6950 -9.4284 -9.4121 -9.2119 -9.1903 -9.1411 -9.1370 -5.9453 -5.9090 -4.8509 -4.8001 -4.7676 -4.7562 -1.0375 -1.0359 -0.7127 -0.6974 -0.5302 -0.5121 -0.3068 -0.3014 0.1144 0.1147 0.7780 0.7878 0.9959 1.0079 1.0263 1.0346 5.1008 5.1066 6.1772 6.2277 6.7648 6.8093 6.9826 6.9856 k = 0.5000-0.0000 0.6124 ( 3828 PWs) bands (ev): -25.8055 -25.8055 -21.4313 -21.4313 -16.6333 -16.6224 -16.3302 -16.3142 -16.3135 -16.3098 -9.6955 -9.6950 -9.4284 -9.4121 -9.2119 -9.1903 -9.1411 -9.1370 -5.9453 -5.9090 -4.8509 -4.8001 -4.7676 -4.7562 -1.0375 -1.0359 -0.7127 -0.6974 -0.5302 -0.5121 -0.3068 -0.3014 0.1144 0.1147 0.7780 0.7878 0.9959 1.0079 1.0263 1.0346 5.1008 5.1066 6.1772 6.2277 6.7648 6.8093 6.9826 6.9856 k = 0.4917 0.0144 0.6124 ( 3839 PWs) bands (ev): -25.8055 -25.8055 -21.4314 -21.4314 -16.6332 -16.6223 -16.3302 -16.3143 -16.3134 -16.3098 -9.6958 -9.6952 -9.4285 -9.4122 -9.2119 -9.1904 -9.1412 -9.1370 -5.9449 -5.9086 -4.8509 -4.8002 -4.7679 -4.7562 -1.0373 -1.0357 -0.7131 -0.6979 -0.5296 -0.5118 -0.3063 -0.3009 0.1134 0.1138 0.7777 0.7874 0.9904 1.0008 1.0351 1.0422 5.0997 5.1055 6.1768 6.2271 6.7656 6.8099 6.9822 6.9852 k = 0.4833 0.0289 0.6124 ( 3839 PWs) bands (ev): -25.8055 -25.8055 -21.4314 -21.4314 -16.6328 -16.6220 -16.3301 -16.3144 -16.3133 -16.3098 -9.6967 -9.6958 -9.4286 -9.4126 -9.2119 -9.1907 -9.1413 -9.1369 -5.9439 -5.9078 -4.8509 -4.8005 -4.7687 -4.7563 -1.0368 -1.0352 -0.7142 -0.6995 -0.5282 -0.5111 -0.3047 -0.2995 0.1105 0.1112 0.7769 0.7866 0.9785 0.9879 1.0532 1.0595 5.0965 5.1022 6.1757 6.2253 6.7679 6.8116 6.9809 6.9841 k = 0.4750 0.0433 0.6124 ( 3837 PWs) bands (ev): -25.8055 -25.8055 -21.4315 -21.4315 -16.6324 -16.6216 -16.3301 -16.3146 -16.3131 -16.3098 -9.6979 -9.6967 -9.4288 -9.4131 -9.2118 -9.1912 -9.1415 -9.1368 -5.9423 -5.9064 -4.8507 -4.8009 -4.7699 -4.7563 -1.0360 -1.0345 -0.7157 -0.7019 -0.5263 -0.5103 -0.3017 -0.2970 0.1060 0.1069 0.7758 0.7856 0.9650 0.9740 1.0752 1.0808 5.0916 5.0971 6.1740 6.2225 6.7716 6.8145 6.9788 6.9823 k = 0.4667 0.0577 0.6124 ( 3828 PWs) bands (ev): -25.8055 -25.8055 -21.4316 -21.4316 -16.6318 -16.6211 -16.3299 -16.3148 -16.3129 -16.3098 -9.6994 -9.6978 -9.4290 -9.4138 -9.2116 -9.1919 -9.1418 -9.1366 -5.9402 -5.9047 -4.8504 -4.8017 -4.7713 -4.7565 -1.0351 -1.0336 -0.7176 -0.7047 -0.5244 -0.5097 -0.2975 -0.2933 0.1002 0.1013 0.7748 0.7846 0.9510 0.9599 1.0992 1.1044 5.0851 5.0904 6.1718 6.2189 6.7767 6.8184 6.9760 6.9799 k = 0.4583 0.0722 0.6124 ( 3828 PWs) bands (ev): -25.8055 -25.8055 -21.4317 -21.4317 -16.6311 -16.6206 -16.3298 -16.3149 -16.3127 -16.3098 -9.7011 -9.6992 -9.4291 -9.4147 -9.2115 -9.1927 -9.1420 -9.1365 -5.9378 -5.9027 -4.8500 -4.8027 -4.7728 -4.7567 -1.0341 -1.0327 -0.7196 -0.7078 -0.5226 -0.5095 -0.2921 -0.2884 0.0933 0.0946 0.7742 0.7840 0.9369 0.9458 1.1243 1.1291 5.0774 5.0824 6.1694 6.2149 6.7829 6.8233 6.9725 6.9768 k = 0.4500 0.0866 0.6124 ( 3826 PWs) bands (ev): -25.8055 -25.8055 -21.4319 -21.4318 -16.6304 -16.6200 -16.3296 -16.3151 -16.3125 -16.3098 -9.7029 -9.7007 -9.4293 -9.4157 -9.2112 -9.1937 -9.1423 -9.1362 -5.9352 -5.9006 -4.8494 -4.8040 -4.7743 -4.7571 -1.0330 -1.0317 -0.7216 -0.7110 -0.5212 -0.5098 -0.2855 -0.2825 0.0856 0.0870 0.7741 0.7840 0.9231 0.9320 1.1496 1.1539 5.0688 5.0735 6.1668 6.2105 6.7900 6.8290 6.9684 6.9731 k = 0.4417 0.1010 0.6124 ( 3829 PWs) bands (ev): -25.8055 -25.8055 -21.4320 -21.4320 -16.6297 -16.6193 -16.3295 -16.3153 -16.3123 -16.3098 -9.7047 -9.7023 -9.4294 -9.4168 -9.2109 -9.1949 -9.1425 -9.1360 -5.9325 -5.8985 -4.8486 -4.8056 -4.7756 -4.7576 -1.0319 -1.0307 -0.7234 -0.7141 -0.5203 -0.5105 -0.2781 -0.2756 0.0773 0.0789 0.7748 0.7847 0.9095 0.9184 1.1743 1.1782 5.0597 5.0641 6.1642 6.2060 6.7978 6.8354 6.9638 6.9689 k = 0.4333 0.1155 0.6124 ( 3828 PWs) bands (ev): -25.8055 -25.8055 -21.4321 -21.4321 -16.6289 -16.6187 -16.3293 -16.3154 -16.3121 -16.3098 -9.7065 -9.7038 -9.4295 -9.4179 -9.2105 -9.1961 -9.1428 -9.1357 -5.9298 -5.8963 -4.8475 -4.8075 -4.7767 -4.7582 -1.0308 -1.0298 -0.7251 -0.7170 -0.5199 -0.5117 -0.2701 -0.2680 0.0688 0.0704 0.7763 0.7862 0.8962 0.9052 1.1977 1.2013 5.0504 5.0545 6.1617 6.2016 6.8061 6.8423 6.9587 6.9643 k = 0.4250 0.1299 0.6124 ( 3832 PWs) bands (ev): -25.8055 -25.8055 -21.4323 -21.4322 -16.6282 -16.6182 -16.3291 -16.3156 -16.3120 -16.3097 -9.7083 -9.7054 -9.4294 -9.4191 -9.2100 -9.1973 -9.1430 -9.1355 -5.9272 -5.8943 -4.8463 -4.8096 -4.7776 -4.7589 -1.0298 -1.0289 -0.7265 -0.7196 -0.5198 -0.5130 -0.2620 -0.2599 0.0603 0.0619 0.7787 0.7885 0.8835 0.8925 1.2192 1.2225 5.0414 5.0452 6.1594 6.1975 6.8146 6.8495 6.9533 6.9594 k = 0.4167 0.1443 0.6124 ( 3834 PWs) bands (ev): -25.8055 -25.8055 -21.4324 -21.4324 -16.6276 -16.6177 -16.3289 -16.3157 -16.3119 -16.3097 -9.7098 -9.7067 -9.4293 -9.4202 -9.2094 -9.1986 -9.1431 -9.1352 -5.9248 -5.8925 -4.8449 -4.8120 -4.7782 -4.7595 -1.0290 -1.0282 -0.7276 -0.7219 -0.5201 -0.5144 -0.2541 -0.2519 0.0521 0.0537 0.7820 0.7918 0.8713 0.8803 1.2384 1.2413 5.0331 5.0365 6.1573 6.1938 6.8230 6.8567 6.9478 6.9541 k = 0.4083 0.1588 0.6124 ( 3829 PWs) bands (ev): -25.8055 -25.8055 -21.4325 -21.4325 -16.6270 -16.6172 -16.3288 -16.3158 -16.3117 -16.3097 -9.7112 -9.7079 -9.4291 -9.4213 -9.2087 -9.1999 -9.1433 -9.1350 -5.9228 -5.8910 -4.8434 -4.8144 -4.7787 -4.7601 -1.0282 -1.0275 -0.7285 -0.7239 -0.5205 -0.5158 -0.2468 -0.2444 0.0447 0.0462 0.7862 0.7958 0.8599 0.8688 1.2547 1.2574 5.0257 5.0288 6.1556 6.1907 6.8310 6.8638 6.9423 6.9489 k = 0.4000 0.1732 0.6124 ( 3835 PWs) bands (ev): -25.8055 -25.8055 -21.4326 -21.4325 -16.6266 -16.6169 -16.3287 -16.3159 -16.3117 -16.3097 -9.7123 -9.7089 -9.4289 -9.4223 -9.2079 -9.2012 -9.1434 -9.1349 -5.9211 -5.8897 -4.8418 -4.8167 -4.7789 -4.7607 -1.0276 -1.0270 -0.7290 -0.7256 -0.5211 -0.5170 -0.2406 -0.2379 0.0384 0.0398 0.7912 0.8006 0.8493 0.8580 1.2678 1.2703 5.0196 5.0225 6.1542 6.1881 6.8381 6.8703 6.9372 6.9438 k = 0.3917 0.1876 0.6124 ( 3833 PWs) bands (ev): -25.8055 -25.8055 -21.4326 -21.4326 -16.6262 -16.6166 -16.3286 -16.3160 -16.3116 -16.3097 -9.7131 -9.7096 -9.4286 -9.4231 -9.2070 -9.2025 -9.1434 -9.1347 -5.9199 -5.8888 -4.8404 -4.8187 -4.7791 -4.7611 -1.0272 -1.0267 -0.7293 -0.7269 -0.5216 -0.5179 -0.2357 -0.2328 0.0335 0.0348 0.7968 0.8055 0.8402 0.8483 1.2774 1.2797 5.0151 5.0178 6.1531 6.1863 6.8439 6.8758 6.9330 6.9394 k = 0.3833 0.2021 0.6124 ( 3831 PWs) bands (ev): -25.8055 -25.8055 -21.4326 -21.4326 -16.6260 -16.6165 -16.3285 -16.3160 -16.3116 -16.3097 -9.7136 -9.7101 -9.4283 -9.4237 -9.2060 -9.2037 -9.1435 -9.1347 -5.9191 -5.8882 -4.8394 -4.8201 -4.7791 -4.7613 -1.0269 -1.0265 -0.7293 -0.7278 -0.5219 -0.5184 -0.2327 -0.2295 0.0304 0.0317 0.8023 0.8094 0.8338 0.8403 1.2833 1.2855 5.0123 5.0149 6.1525 6.1852 6.8477 6.8796 6.9301 6.9363 k = 0.3750 0.2165 0.6124 ( 3851 PWs) bands (ev): -25.8055 -25.8055 -21.4327 -21.4327 -16.6259 -16.6164 -16.3285 -16.3160 -16.3115 -16.3097 -9.7138 -9.7102 -9.4282 -9.4239 -9.2053 -9.2045 -9.1435 -9.1347 -5.9188 -5.8880 -4.8390 -4.8206 -4.7792 -4.7614 -1.0269 -1.0264 -0.7292 -0.7282 -0.5220 -0.5186 -0.2316 -0.2284 0.0294 0.0306 0.8052 0.8105 0.8320 0.8364 1.2852 1.2874 5.0113 5.0139 6.1523 6.1848 6.8491 6.8810 6.9290 6.9351 k = 0.3750 0.2165 0.6124 ( 3851 PWs) bands (ev): -25.8055 -25.8055 -21.4327 -21.4327 -16.6259 -16.6164 -16.3285 -16.3160 -16.3115 -16.3097 -9.7138 -9.7102 -9.4282 -9.4239 -9.2053 -9.2045 -9.1435 -9.1347 -5.9188 -5.8880 -4.8390 -4.8206 -4.7792 -4.7614 -1.0269 -1.0264 -0.7292 -0.7282 -0.5220 -0.5186 -0.2316 -0.2284 0.0294 0.0306 0.8052 0.8105 0.8320 0.8364 1.2852 1.2874 5.0113 5.0139 6.1523 6.1848 6.8491 6.8810 6.9290 6.9351 k = 0.3667 0.2117 0.5988 ( 3827 PWs) bands (ev): -25.8055 -25.8055 -21.4331 -21.4331 -16.6242 -16.6143 -16.3285 -16.3153 -16.3114 -16.3093 -9.7268 -9.7232 -9.4272 -9.4231 -9.2057 -9.2050 -9.1383 -9.1296 -5.9093 -5.8773 -4.8452 -4.8273 -4.7835 -4.7639 -1.0354 -1.0350 -0.7068 -0.7056 -0.5302 -0.5267 -0.2185 -0.2149 0.0393 0.0404 0.8007 0.8022 0.8171 0.8196 1.2955 1.2977 4.9946 4.9969 6.1753 6.2097 6.8339 6.8681 6.9173 6.9237 k = 0.3583 0.2069 0.5852 ( 3835 PWs) bands (ev): -25.8056 -25.8056 -21.4336 -21.4336 -16.6221 -16.6119 -16.3284 -16.3146 -16.3113 -16.3089 -9.7403 -9.7366 -9.4266 -9.4226 -9.2062 -9.2055 -9.1336 -9.1250 -5.8987 -5.8655 -4.8517 -4.8345 -4.7881 -4.7666 -1.0428 -1.0423 -0.6838 -0.6822 -0.5383 -0.5348 -0.2074 -0.2034 0.0488 0.0499 0.7736 0.7768 0.8238 0.8283 1.3061 1.3083 4.9756 4.9777 6.1973 6.2337 6.8185 6.8552 6.9047 6.9115 k = 0.3500 0.2021 0.5715 ( 3835 PWs) bands (ev): -25.8056 -25.8056 -21.4342 -21.4342 -16.6196 -16.6092 -16.3283 -16.3140 -16.3112 -16.3084 -9.7543 -9.7505 -9.4263 -9.4224 -9.2067 -9.2059 -9.1295 -9.1209 -5.8868 -5.8527 -4.8586 -4.8421 -4.7929 -4.7698 -1.0487 -1.0482 -0.6602 -0.6582 -0.5463 -0.5428 -0.1987 -0.1942 0.0579 0.0589 0.7494 0.7529 0.8336 0.8385 1.3168 1.3190 4.9545 4.9563 6.2181 6.2563 6.8032 6.8422 6.8912 6.8985 k = 0.3417 0.1973 0.5579 ( 3831 PWs) bands (ev): -25.8056 -25.8056 -21.4349 -21.4349 -16.6167 -16.6061 -16.3282 -16.3132 -16.3110 -16.3079 -9.7688 -9.7650 -9.4262 -9.4225 -9.2071 -9.2064 -9.1259 -9.1174 -5.8737 -5.8388 -4.8658 -4.8500 -4.7980 -4.7733 -1.0531 -1.0527 -0.6362 -0.6337 -0.5541 -0.5506 -0.1927 -0.1877 0.0665 0.0674 0.7291 0.7326 0.8448 0.8499 1.3276 1.3299 4.9313 4.9328 6.2372 6.2771 6.7881 6.8294 6.8769 6.8846 k = 0.3333 0.1925 0.5443 ( 3833 PWs) bands (ev): -25.8056 -25.8056 -21.4356 -21.4356 -16.6134 -16.6026 -16.3280 -16.3125 -16.3108 -16.3075 -9.7838 -9.7800 -9.4264 -9.4228 -9.2076 -9.2069 -9.1229 -9.1146 -5.8593 -5.8238 -4.8734 -4.8582 -4.8033 -4.7773 -1.0559 -1.0554 -0.6119 -0.6090 -0.5618 -0.5583 -0.1897 -0.1841 0.0745 0.0753 0.7132 0.7166 0.8573 0.8626 1.3386 1.3408 4.9060 4.9071 6.2543 6.2958 6.7733 6.8168 6.8616 6.8699 k = 0.3250 0.1876 0.5307 ( 3831 PWs) bands (ev): -25.8056 -25.8056 -21.4364 -21.4364 -16.6096 -16.5987 -16.3277 -16.3119 -16.3106 -16.3070 -9.7994 -9.7957 -9.4269 -9.4233 -9.2081 -9.2074 -9.1206 -9.1125 -5.8438 -5.8077 -4.8813 -4.8666 -4.8089 -4.7818 -1.0568 -1.0563 -0.5879 -0.5843 -0.5691 -0.5654 -0.1898 -0.1836 0.0819 0.0827 0.7019 0.7052 0.8711 0.8765 1.3496 1.3519 4.8786 4.8794 6.2693 6.3120 6.7588 6.8044 6.8455 6.8543 k = 0.3167 0.1828 0.5171 ( 3839 PWs) bands (ev): -25.8057 -25.8057 -21.4373 -21.4373 -16.6054 -16.5943 -16.3274 -16.3112 -16.3104 -16.3064 -9.8157 -9.8120 -9.4276 -9.4240 -9.2085 -9.2078 -9.1191 -9.1111 -5.8270 -5.7905 -4.8895 -4.8754 -4.8149 -4.7869 -1.0558 -1.0553 -0.5775 -0.5754 -0.5609 -0.5583 -0.1929 -0.1861 0.0888 0.0895 0.6957 0.6988 0.8861 0.8916 1.3607 1.3629 4.8492 4.8497 6.2817 6.3254 6.7449 6.7924 6.8284 6.8379 k = 0.3083 0.1780 0.5035 ( 3833 PWs) bands (ev): -25.8057 -25.8057 -21.4383 -21.4383 -16.6006 -16.5896 -16.3271 -16.3106 -16.3100 -16.3059 -9.8326 -9.8290 -9.4284 -9.4249 -9.2089 -9.2083 -9.1181 -9.1103 -5.8091 -5.7723 -4.8979 -4.8843 -4.8211 -4.7924 -1.0528 -1.0522 -0.5846 -0.5817 -0.5378 -0.5338 -0.1989 -0.1915 0.0951 0.0957 0.6944 0.6974 0.9023 0.9079 1.3717 1.3740 4.8178 4.8180 6.2917 6.3360 6.7314 6.7805 6.8104 6.8208 k = 0.3000 0.1732 0.4899 ( 3831 PWs) bands (ev): -25.8058 -25.8058 -21.4393 -21.4393 -16.5954 -16.5843 -16.3267 -16.3102 -16.3095 -16.3054 -9.8502 -9.8467 -9.4294 -9.4259 -9.2093 -9.2087 -9.1179 -9.1103 -5.7900 -5.7530 -4.9066 -4.8935 -4.8278 -4.7985 -1.0475 -1.0469 -0.5918 -0.5888 -0.5144 -0.5095 -0.2074 -0.1993 0.1009 0.1014 0.6981 0.7009 0.9197 0.9254 1.3828 1.3850 4.7844 4.7846 6.2989 6.3434 6.7182 6.7687 6.7916 6.8029 k = 0.2917 0.1684 0.4763 ( 3831 PWs) bands (ev): -25.8058 -25.8058 -21.4405 -21.4404 -16.5897 -16.5786 -16.3262 -16.3100 -16.3088 -16.3048 -9.8685 -9.8652 -9.4306 -9.4271 -9.2097 -9.2091 -9.1184 -9.1110 -5.7699 -5.7328 -4.9155 -4.9028 -4.8348 -4.8052 -1.0399 -1.0393 -0.5988 -0.5958 -0.4918 -0.4861 -0.2178 -0.2089 0.1060 0.1065 0.7064 0.7091 0.9383 0.9439 1.3938 1.3959 4.7490 4.7494 6.3036 6.3477 6.7053 6.7568 6.7720 6.7844 k = 0.2833 0.1636 0.4627 ( 3827 PWs) bands (ev): -25.8059 -25.8059 -21.4417 -21.4417 -16.5835 -16.5724 -16.3257 -16.3097 -16.3081 -16.3043 -9.8876 -9.8845 -9.4319 -9.4284 -9.2100 -9.2094 -9.1195 -9.1122 -5.7487 -5.7117 -4.9246 -4.9122 -4.8423 -4.8125 -1.0299 -1.0293 -0.6057 -0.6028 -0.4707 -0.4641 -0.2290 -0.2194 0.1107 0.1111 0.7191 0.7217 0.9579 0.9636 1.4047 1.4068 4.7118 4.7125 6.3057 6.3491 6.6923 6.7438 6.7523 6.7654 k = 0.2750 0.1588 0.4491 ( 3823 PWs) bands (ev): -25.8059 -25.8059 -21.4430 -21.4430 -16.5768 -16.5658 -16.3252 -16.3094 -16.3074 -16.3037 -9.9075 -9.9045 -9.4333 -9.4298 -9.2104 -9.2097 -9.1212 -9.1141 -5.7267 -5.6898 -4.9338 -4.9218 -4.8501 -4.8203 -1.0175 -1.0168 -0.6125 -0.6096 -0.4519 -0.4445 -0.2400 -0.2297 0.1149 0.1153 0.7357 0.7381 0.9785 0.9842 1.4155 1.4176 4.6730 4.6738 6.3054 6.3477 6.6788 6.7266 6.7358 6.7460 k = 0.2667 0.1540 0.4355 ( 3825 PWs) bands (ev): -25.8060 -25.8060 -21.4444 -21.4443 -16.5696 -16.5586 -16.3246 -16.3091 -16.3066 -16.3032 -9.9282 -9.9254 -9.4348 -9.4313 -9.2107 -9.2101 -9.1234 -9.1165 -5.7038 -5.6672 -4.9431 -4.9314 -4.8584 -4.8287 -1.0024 -1.0017 -0.6192 -0.6163 -0.4367 -0.4286 -0.2489 -0.2381 0.1186 0.1189 0.7558 0.7581 1.0001 1.0057 1.4261 1.4282 4.6324 4.6335 6.3029 6.3436 6.6644 6.7050 6.7221 6.7264 k = 0.2583 0.1491 0.4219 ( 3819 PWs) bands (ev): -25.8061 -25.8061 -21.4458 -21.4458 -16.5618 -16.5510 -16.3240 -16.3088 -16.3059 -16.3026 -9.9497 -9.9470 -9.4364 -9.4329 -9.2109 -9.2103 -9.1260 -9.1194 -5.6802 -5.6440 -4.9525 -4.9411 -4.8670 -4.8377 -0.9847 -0.9840 -0.6257 -0.6229 -0.4265 -0.4182 -0.2536 -0.2428 0.1219 0.1222 0.7789 0.7812 1.0225 1.0281 1.4367 1.4387 4.5904 4.5916 6.2984 6.3373 6.6487 6.6819 6.7070 6.7084 k = 0.2500 0.1443 0.4082 ( 3803 PWs) bands (ev): -25.8062 -25.8062 -21.4473 -21.4473 -16.5536 -16.5429 -16.3234 -16.3085 -16.3052 -16.3021 -9.9719 -9.9695 -9.4381 -9.4346 -9.2112 -9.2106 -9.1290 -9.1226 -5.6560 -5.6202 -4.9620 -4.9508 -4.8761 -4.8472 -0.9642 -0.9636 -0.6321 -0.6294 -0.4227 -0.4150 -0.2522 -0.2422 0.1249 0.1251 0.8048 0.8069 1.0457 1.0512 1.4470 1.4490 4.5468 4.5482 6.2922 6.3291 6.6312 6.6578 6.6877 6.6939 k = 0.2417 0.1395 0.3946 ( 3819 PWs) bands (ev): -25.8063 -25.8063 -21.4489 -21.4489 -16.5450 -16.5344 -16.3227 -16.3081 -16.3045 -16.3015 -9.9949 -9.9927 -9.4398 -9.4363 -9.2114 -9.2108 -9.1325 -9.1263 -5.6313 -5.5961 -4.9715 -4.9605 -4.8856 -4.8573 -0.9411 -0.9405 -0.6384 -0.6358 -0.4255 -0.4191 -0.2442 -0.2357 0.1275 0.1276 0.8329 0.8350 1.0696 1.0750 1.4572 1.4591 4.5018 4.5033 6.2844 6.3192 6.6117 6.6329 6.6686 6.6782 k = 0.2333 0.1347 0.3810 ( 3815 PWs) bands (ev): -25.8064 -25.8064 -21.4506 -21.4506 -16.5359 -16.5255 -16.3219 -16.3078 -16.3038 -16.3010 -10.0187 -10.0166 -9.4415 -9.4381 -9.2115 -9.2110 -9.1362 -9.1303 -5.6063 -5.5716 -4.9810 -4.9701 -4.8955 -4.8679 -0.9152 -0.9146 -0.6446 -0.6421 -0.4340 -0.4291 -0.2308 -0.2241 0.1298 0.1299 0.8630 0.8650 1.0940 1.0994 1.4671 1.4690 4.4555 4.4570 6.2754 6.3080 6.5904 6.6073 6.6494 6.6613 k = 0.2250 0.1299 0.3674 ( 3819 PWs) bands (ev): -25.8065 -25.8065 -21.4523 -21.4523 -16.5263 -16.5161 -16.3212 -16.3074 -16.3031 -16.3004 -10.0431 -10.0412 -9.4432 -9.4399 -9.2117 -9.2111 -9.1401 -9.1344 -5.5810 -5.5470 -4.9904 -4.9797 -4.9057 -4.8789 -0.8866 -0.8861 -0.6507 -0.6482 -0.4466 -0.4430 -0.2138 -0.2087 0.1318 0.1319 0.8947 0.8966 1.1190 1.1243 1.4768 1.4787 4.4080 4.4095 6.2652 6.2957 6.5674 6.5811 6.6299 6.6429 k = 0.2167 0.1251 0.3538 ( 3819 PWs) bands (ev): -25.8066 -25.8066 -21.4541 -21.4541 -16.5164 -16.5064 -16.3204 -16.3071 -16.3024 -16.2999 -10.0681 -10.0664 -9.4450 -9.4418 -9.2118 -9.2112 -9.1441 -9.1388 -5.5555 -5.5223 -4.9998 -4.9892 -4.9162 -4.8904 -0.8553 -0.8549 -0.6567 -0.6543 -0.4617 -0.4592 -0.1946 -0.1909 0.1336 0.1336 0.9278 0.9296 1.1444 1.1496 1.4863 1.4881 4.3593 4.3609 6.2543 6.2826 6.5431 6.5544 6.6096 6.6230 k = 0.2083 0.1203 0.3402 ( 3819 PWs) bands (ev): -25.8067 -25.8067 -21.4559 -21.4559 -16.5061 -16.4964 -16.3196 -16.3067 -16.3017 -16.2994 -10.0937 -10.0921 -9.4468 -9.4437 -9.2118 -9.2113 -9.1482 -9.1432 -5.5301 -5.4977 -5.0092 -4.9986 -4.9270 -4.9022 -0.8216 -0.8212 -0.6625 -0.6602 -0.4781 -0.4764 -0.1744 -0.1717 0.1351 0.1352 0.9620 0.9636 1.1701 1.1752 1.4956 1.4973 4.3096 4.3111 6.2426 6.2689 6.5178 6.5272 6.5883 6.6017 k = 0.2000 0.1155 0.3266 ( 3827 PWs) bands (ev): -25.8068 -25.8068 -21.4578 -21.4578 -16.4956 -16.4860 -16.3188 -16.3063 -16.3011 -16.2989 -10.1198 -10.1183 -9.4485 -9.4455 -9.2119 -9.2114 -9.1524 -9.1477 -5.5047 -5.4732 -5.0184 -5.0079 -4.9380 -4.9143 -0.7854 -0.7851 -0.6683 -0.6660 -0.4952 -0.4941 -0.1536 -0.1518 0.1365 0.1365 0.9970 0.9986 1.1961 1.2011 1.5045 1.5062 4.2589 4.2604 6.2304 6.2547 6.4916 6.4996 6.5659 6.5788 k = 0.1917 0.1107 0.3130 ( 3819 PWs) bands (ev): -25.8069 -25.8069 -21.4597 -21.4597 -16.4847 -16.4754 -16.3179 -16.3060 -16.3004 -16.2984 -10.1462 -10.1449 -9.4502 -9.4474 -9.2118 -9.2114 -9.1566 -9.1522 -5.4795 -5.4490 -5.0275 -5.0170 -4.9491 -4.9266 -0.7470 -0.7470 -0.6739 -0.6716 -0.5123 -0.5115 -0.1327 -0.1316 0.1377 0.1377 1.0327 1.0341 1.2222 1.2270 1.5132 1.5148 4.2074 4.2088 6.2179 6.2403 6.4649 6.4718 6.5423 6.5545 k = 0.1833 0.1058 0.2994 ( 3815 PWs) bands (ev): -25.8070 -25.8070 -21.4616 -21.4616 -16.4736 -16.4646 -16.3170 -16.3056 -16.2998 -16.2979 -10.1728 -10.1717 -9.4519 -9.4493 -9.2118 -9.2114 -9.1607 -9.1567 -5.4547 -5.4252 -5.0364 -5.0259 -4.9604 -4.9391 -0.7072 -0.7071 -0.6793 -0.6771 -0.5287 -0.5281 -0.1119 -0.1114 0.1388 0.1389 1.0688 1.0701 1.2482 1.2530 1.5216 1.5232 4.1551 4.1565 6.2051 6.2258 6.4378 6.4439 6.5175 6.5288 k = 0.1750 0.1010 0.2858 ( 3811 PWs) bands (ev): -25.8071 -25.8071 -21.4635 -21.4635 -16.4624 -16.4537 -16.3162 -16.3052 -16.2991 -16.2974 -10.1996 -10.1986 -9.4536 -9.4511 -9.2117 -9.2113 -9.1647 -9.1611 -5.4303 -5.4018 -5.0451 -5.0346 -4.9717 -4.9518 -0.6848 -0.6830 -0.6668 -0.6659 -0.5432 -0.5426 -0.0914 -0.0914 0.1398 0.1398 1.1051 1.1063 1.2743 1.2789 1.5298 1.5312 4.1023 4.1036 6.1922 6.2113 6.4104 6.4159 6.4915 6.5020 k = 0.1667 0.0962 0.2722 ( 3811 PWs) bands (ev): -25.8073 -25.8073 -21.4654 -21.4654 -16.4511 -16.4427 -16.3153 -16.3048 -16.2985 -16.2969 -10.2265 -10.2256 -9.4552 -9.4529 -9.2116 -9.2113 -9.1687 -9.1654 -5.4065 -5.3791 -5.0536 -5.0430 -4.9830 -4.9644 -0.6899 -0.6881 -0.6300 -0.6285 -0.5523 -0.5512 -0.0718 -0.0714 0.1407 0.1407 1.1415 1.1426 1.3001 1.3045 1.5375 1.5389 4.0490 4.0502 6.1792 6.1968 6.3830 6.3879 6.4646 6.4741 k = 0.1583 0.0914 0.2586 ( 3809 PWs) bands (ev): -25.8074 -25.8074 -21.4673 -21.4673 -16.4397 -16.4316 -16.3144 -16.3045 -16.2979 -16.2965 -10.2532 -10.2524 -9.4568 -9.4547 -9.2115 -9.2112 -9.1725 -9.1695 -5.3833 -5.3570 -5.0619 -5.0512 -4.9941 -4.9770 -0.6949 -0.6932 -0.6105 -0.6084 -0.5417 -0.5403 -0.0527 -0.0520 0.1415 0.1415 1.1778 1.1787 1.3256 1.3299 1.5450 1.5463 3.9954 3.9965 6.1664 6.1824 6.3557 6.3602 6.4368 6.4454 k = 0.1500 0.0866 0.2449 ( 3819 PWs) bands (ev): -25.8075 -25.8075 -21.4692 -21.4692 -16.4283 -16.4206 -16.3135 -16.3041 -16.2973 -16.2960 -10.2797 -10.2790 -9.4583 -9.4565 -9.2114 -9.2111 -9.1762 -9.1735 -5.3608 -5.3357 -5.0699 -5.0591 -5.0051 -4.9895 -0.6998 -0.6981 -0.6137 -0.6119 -0.5054 -0.5045 -0.0341 -0.0331 0.1422 0.1423 1.2138 1.2146 1.3508 1.3549 1.5521 1.5534 3.9416 3.9426 6.1536 6.1683 6.3287 6.3328 6.4084 6.4159 k = 0.1417 0.0818 0.2313 ( 3813 PWs) bands (ev): -25.8076 -25.8076 -21.4711 -21.4711 -16.4171 -16.4096 -16.3126 -16.3038 -16.2967 -16.2956 -10.3058 -10.3052 -9.4598 -9.4582 -9.2112 -9.2109 -9.1797 -9.1773 -5.3391 -5.3152 -5.0777 -5.0668 -5.0159 -5.0017 -0.7045 -0.7029 -0.6245 -0.6230 -0.4596 -0.4592 -0.0162 -0.0150 0.1429 0.1430 1.2493 1.2499 1.3754 1.3793 1.5590 1.5601 3.8880 3.8888 6.1411 6.1545 6.3020 6.3059 6.3795 6.3861 k = 0.1333 0.0770 0.2177 ( 3809 PWs) bands (ev): -25.8077 -25.8077 -21.4729 -21.4729 -16.4059 -16.3988 -16.3117 -16.3034 -16.2962 -16.2952 -10.3314 -10.3309 -9.4612 -9.4598 -9.2110 -9.2108 -9.1829 -9.1809 -5.3183 -5.2956 -5.0851 -5.0741 -5.0264 -5.0137 -0.7090 -0.7075 -0.6370 -0.6356 -0.4108 -0.4107 0.0009 0.0023 0.1435 0.1436 1.2842 1.2847 1.3994 1.4032 1.5654 1.5665 3.8345 3.8352 6.1288 6.1411 6.2760 6.2796 6.3504 6.3561 k = 0.1250 0.0722 0.2041 ( 3829 PWs) bands (ev): -25.8079 -25.8079 -21.4747 -21.4747 -16.3950 -16.3883 -16.3109 -16.3031 -16.2956 -16.2948 -10.3563 -10.3559 -9.4626 -9.4614 -9.2108 -9.2106 -9.1861 -9.1844 -5.2985 -5.2771 -5.0921 -5.0810 -5.0365 -5.0252 -0.7134 -0.7120 -0.6495 -0.6482 -0.3609 -0.3608 0.0173 0.0188 0.1441 0.1443 1.3182 1.3186 1.4227 1.4263 1.5716 1.5726 3.7815 3.7821 6.1169 6.1279 6.2506 6.2540 6.3213 6.3262 k = 0.1167 0.0674 0.1905 ( 3809 PWs) bands (ev): -25.8080 -25.8080 -21.4764 -21.4764 -16.3844 -16.3781 -16.3100 -16.3027 -16.2951 -16.2944 -10.3804 -10.3801 -9.4639 -9.4628 -9.2106 -9.2104 -9.1890 -9.1875 -5.2798 -5.2597 -5.0987 -5.0876 -5.0461 -5.0364 -0.7175 -0.7162 -0.6616 -0.6604 -0.3107 -0.3103 0.0328 0.0344 0.1447 0.1449 1.3513 1.3515 1.4452 1.4485 1.5773 1.5783 3.7293 3.7298 6.1052 6.1152 6.2262 6.2294 6.2927 6.2967 k = 0.1083 0.0625 0.1769 ( 3809 PWs) bands (ev): -25.8081 -25.8081 -21.4780 -21.4780 -16.3742 -16.3682 -16.3091 -16.3024 -16.2946 -16.2940 -10.4036 -10.4033 -9.4651 -9.4642 -9.2104 -9.2103 -9.1917 -9.1905 -5.2623 -5.2435 -5.1049 -5.0937 -5.0552 -5.0470 -0.7214 -0.7202 -0.6731 -0.6720 -0.2606 -0.2601 0.0475 0.0491 0.1453 0.1455 1.3832 1.3833 1.4667 1.4699 1.5828 1.5836 3.6781 3.6785 6.0940 6.1029 6.2028 6.2058 6.2646 6.2678 k = 0.1000 0.0577 0.1633 ( 3809 PWs) bands (ev): -25.8082 -25.8082 -21.4796 -21.4796 -16.3644 -16.3588 -16.3082 -16.3020 -16.2942 -16.2937 -10.4257 -10.4254 -9.4663 -9.4656 -9.2102 -9.2101 -9.1942 -9.1933 -5.2460 -5.2286 -5.1105 -5.0994 -5.0638 -5.0569 -0.7251 -0.7239 -0.6839 -0.6828 -0.2112 -0.2105 0.0612 0.0629 0.1459 0.1461 1.4137 1.4138 1.4871 1.4901 1.5878 1.5886 3.6282 3.6285 6.0830 6.0909 6.1807 6.1835 6.2373 6.2398 k = 0.0917 0.0529 0.1497 ( 3809 PWs) bands (ev): -25.8083 -25.8083 -21.4810 -21.4810 -16.3552 -16.3500 -16.3072 -16.3016 -16.2937 -16.2934 -10.4465 -10.4463 -9.4674 -9.4668 -9.2100 -9.2099 -9.1966 -9.1958 -5.2310 -5.2151 -5.1154 -5.1046 -5.0718 -5.0662 -0.7285 -0.7274 -0.6939 -0.6929 -0.1630 -0.1622 0.0739 0.0756 0.1466 0.1468 1.4427 1.4428 1.5065 1.5092 1.5925 1.5932 3.5799 3.5802 6.0724 6.0792 6.1601 6.1627 6.2112 6.2130 k = 0.0833 0.0481 0.1361 ( 3805 PWs) bands (ev): -25.8084 -25.8084 -21.4824 -21.4824 -16.3465 -16.3418 -16.3062 -16.3012 -16.2933 -16.2930 -10.4660 -10.4659 -9.4684 -9.4679 -9.2098 -9.2097 -9.1987 -9.1981 -5.2175 -5.2032 -5.1195 -5.1093 -5.0792 -5.0748 -0.7317 -0.7307 -0.7030 -0.7021 -0.1166 -0.1157 0.0856 0.0873 0.1473 0.1475 1.4699 1.4702 1.5245 1.5271 1.5969 1.5975 3.5337 3.5339 6.0621 6.0678 6.1413 6.1435 6.1865 6.1877 k = 0.0750 0.0433 0.1225 ( 3793 PWs) bands (ev): -25.8085 -25.8085 -21.4837 -21.4837 -16.3386 -16.3344 -16.3051 -16.3007 -16.2930 -16.2927 -10.4841 -10.4840 -9.4693 -9.4690 -9.2096 -9.2095 -9.2005 -9.2001 -5.2056 -5.1932 -5.1226 -5.1132 -5.0859 -5.0826 -0.7346 -0.7337 -0.7114 -0.7105 -0.0724 -0.0715 0.0963 0.0979 0.1480 0.1482 1.4953 1.4956 1.5413 1.5436 1.6009 1.6014 3.4899 3.4901 6.0520 6.0567 6.1243 6.1261 6.1635 6.1642 k = 0.0667 0.0385 0.1089 ( 3797 PWs) bands (ev): -25.8085 -25.8085 -21.4848 -21.4848 -16.3315 -16.3279 -16.3039 -16.3001 -16.2926 -16.2925 -10.5006 -10.5005 -9.4701 -9.4699 -9.2094 -9.2094 -9.2022 -9.2019 -5.1955 -5.1852 -5.1244 -5.1163 -5.0919 -5.0895 -0.7372 -0.7364 -0.7189 -0.7181 -0.0312 -0.0303 0.1058 0.1073 0.1489 0.1491 1.5186 1.5189 1.5566 1.5587 1.6046 1.6050 3.4490 3.4491 6.0422 6.0457 6.1094 6.1108 6.1424 6.1426 k = 0.0583 0.0337 0.0953 ( 3797 PWs) bands (ev): -25.8086 -25.8086 -21.4859 -21.4859 -16.3254 -16.3224 -16.3024 -16.2993 -16.2923 -16.2922 -10.5154 -10.5153 -9.4709 -9.4707 -9.2093 -9.2092 -9.2037 -9.2035 -5.1873 -5.1793 -5.1249 -5.1184 -5.0972 -5.0956 -0.7395 -0.7388 -0.7255 -0.7248 0.0066 0.0075 0.1143 0.1157 0.1499 0.1501 1.5395 1.5399 1.5705 1.5724 1.6080 1.6083 3.4114 3.4114 6.0326 6.0351 6.0966 6.0975 6.1233 6.1234 k = 0.0500 0.0289 0.0816 ( 3797 PWs) bands (ev): -25.8087 -25.8087 -21.4868 -21.4868 -16.3203 -16.3181 -16.3005 -16.2982 -16.2921 -16.2920 -10.5284 -10.5284 -9.4715 -9.4714 -9.2091 -9.2091 -9.2051 -9.2049 -5.1811 -5.1756 -5.1240 -5.1194 -5.1018 -5.1007 -0.7415 -0.7410 -0.7313 -0.7307 0.0402 0.0411 0.1219 0.1231 0.1511 0.1513 1.5578 1.5581 1.5829 1.5845 1.6111 1.6113 3.3776 3.3776 6.0233 6.0250 6.0860 6.0865 6.1063 6.1066 k = 0.0417 0.0241 0.0680 ( 3801 PWs) bands (ev): -25.8087 -25.8087 -21.4876 -21.4876 -16.3163 -16.3149 -16.2984 -16.2969 -16.2919 -16.2918 -10.5396 -10.5396 -9.4721 -9.4721 -9.2090 -9.2090 -9.2062 -9.2061 -5.1769 -5.1735 -5.1222 -5.1193 -5.1057 -5.1051 -0.7433 -0.7428 -0.7361 -0.7357 0.0690 0.0697 0.1287 0.1297 0.1525 0.1527 1.5732 1.5734 1.5938 1.5952 1.6139 1.6141 3.3479 3.3480 6.0147 6.0157 6.0773 6.0775 6.0918 6.0923 k = 0.0333 0.0192 0.0544 ( 3817 PWs) bands (ev): -25.8088 -25.8088 -21.4882 -21.4882 -16.3134 -16.3127 -16.2962 -16.2954 -16.2917 -16.2917 -10.5488 -10.5488 -9.4726 -9.4726 -9.2089 -9.2089 -9.2071 -9.2070 -5.1744 -5.1726 -5.1200 -5.1184 -5.1089 -5.1086 -0.7447 -0.7443 -0.7401 -0.7397 0.0919 0.0924 0.1353 0.1361 0.1540 0.1541 1.5853 1.5854 1.6033 1.6044 1.6166 1.6166 3.3230 3.3230 6.0071 6.0076 6.0705 6.0705 6.0799 6.0804 k = 0.0250 0.0144 0.0408 ( 3825 PWs) bands (ev): -25.8088 -25.8088 -21.4887 -21.4887 -16.3115 -16.3112 -16.2942 -16.2939 -16.2916 -16.2915 -10.5561 -10.5561 -9.4730 -9.4730 -9.2089 -9.2088 -9.2078 -9.2078 -5.1730 -5.1723 -5.1178 -5.1171 -5.1114 -5.1112 -0.7458 -0.7455 -0.7432 -0.7429 0.1079 0.1082 0.1426 0.1430 0.1555 0.1555 1.5940 1.5940 1.6114 1.6122 1.6190 1.6191 3.3031 3.3031 6.0007 6.0009 6.0652 6.0654 6.0706 6.0711 k = 0.0167 0.0096 0.0272 ( 3833 PWs) bands (ev): -25.8089 -25.8089 -21.4891 -21.4891 -16.3104 -16.3103 -16.2926 -16.2925 -16.2915 -16.2915 -10.5613 -10.5613 -9.4733 -9.4733 -9.2088 -9.2088 -9.2083 -9.2083 -5.1725 -5.1723 -5.1161 -5.1159 -5.1132 -5.1131 -0.7466 -0.7464 -0.7454 -0.7452 0.1171 0.1172 0.1501 0.1502 0.1567 0.1567 1.5995 1.5995 1.6176 1.6181 1.6210 1.6211 3.2886 3.2886 5.9959 5.9959 6.0616 6.0618 6.0640 6.0644 k = 0.0083 0.0048 0.0136 ( 3839 PWs) bands (ev): -25.8089 -25.8089 -21.4893 -21.4893 -16.3098 -16.3098 -16.2917 -16.2916 -16.2914 -16.2914 -10.5645 -10.5644 -9.4734 -9.4734 -9.2088 -9.2088 -9.2087 -9.2087 -5.1723 -5.1723 -5.1150 -5.1149 -5.1143 -5.1142 -0.7470 -0.7469 -0.7467 -0.7466 0.1214 0.1214 0.1558 0.1558 0.1576 0.1576 1.6025 1.6025 1.6216 1.6219 1.6225 1.6225 3.2798 3.2798 5.9929 5.9929 6.0595 6.0596 6.0601 6.0603 k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -25.8089 -25.8089 -21.4894 -21.4894 -16.3096 -16.3096 -16.2914 -16.2914 -16.2913 -16.2913 -10.5655 -10.5655 -9.4735 -9.4735 -9.2088 -9.2088 -9.2088 -9.2088 -5.1723 -5.1723 -5.1146 -5.1146 -5.1146 -5.1146 -0.7471 -0.7471 -0.7471 -0.7471 0.1226 0.1226 0.1578 0.1578 0.1578 0.1578 1.6034 1.6034 1.6230 1.6230 1.6231 1.6231 3.2769 3.2769 5.9919 5.9919 6.0588 6.0588 6.0589 6.0589 k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -25.8089 -25.8089 -21.4894 -21.4894 -16.3096 -16.3096 -16.2914 -16.2914 -16.2913 -16.2913 -10.5655 -10.5655 -9.4735 -9.4735 -9.2088 -9.2088 -9.2088 -9.2088 -5.1723 -5.1723 -5.1146 -5.1146 -5.1146 -5.1146 -0.7471 -0.7471 -0.7471 -0.7471 0.1226 0.1226 0.1578 0.1578 0.1578 0.1578 1.6034 1.6034 1.6230 1.6230 1.6231 1.6231 3.2769 3.2769 5.9919 5.9919 6.0588 6.0588 6.0589 6.0589 k = 0.0135 0.0078 0.0055 ( 3839 PWs) bands (ev): -25.8089 -25.8089 -21.4893 -21.4893 -16.3098 -16.3098 -16.2917 -16.2917 -16.2913 -16.2913 -10.5645 -10.5645 -9.4735 -9.4735 -9.2088 -9.2088 -9.2086 -9.2086 -5.1723 -5.1723 -5.1149 -5.1149 -5.1143 -5.1143 -0.7469 -0.7468 -0.7468 -0.7467 0.1214 0.1214 0.1557 0.1557 0.1576 0.1576 1.6025 1.6025 1.6215 1.6218 1.6226 1.6226 3.2798 3.2798 5.9929 5.9929 6.0596 6.0596 6.0600 6.0602 k = 0.0270 0.0156 0.0110 ( 3836 PWs) bands (ev): -25.8089 -25.8089 -21.4891 -21.4891 -16.3103 -16.3103 -16.2926 -16.2926 -16.2914 -16.2914 -10.5614 -10.5614 -9.4733 -9.4733 -9.2088 -9.2088 -9.2083 -9.2083 -5.1724 -5.1724 -5.1158 -5.1158 -5.1134 -5.1133 -0.7461 -0.7459 -0.7459 -0.7457 0.1171 0.1171 0.1501 0.1501 0.1570 0.1570 1.5995 1.5995 1.6173 1.6178 1.6216 1.6216 3.2885 3.2885 5.9959 5.9959 6.0620 6.0620 6.0635 6.0639 k = 0.0405 0.0234 0.0166 ( 3824 PWs) bands (ev): -25.8088 -25.8088 -21.4887 -21.4887 -16.3114 -16.3114 -16.2941 -16.2941 -16.2915 -16.2915 -10.5562 -10.5562 -9.4730 -9.4730 -9.2089 -9.2089 -9.2078 -9.2078 -5.1726 -5.1726 -5.1171 -5.1171 -5.1118 -5.1117 -0.7446 -0.7444 -0.7444 -0.7441 0.1075 0.1075 0.1434 0.1434 0.1560 0.1560 1.5940 1.5940 1.6104 1.6112 1.6204 1.6204 3.3027 3.3027 6.0008 6.0008 6.0660 6.0660 6.0694 6.0701 k = 0.0541 0.0312 0.0221 ( 3821 PWs) bands (ev): -25.8088 -25.8088 -21.4882 -21.4882 -16.3131 -16.3131 -16.2958 -16.2958 -16.2916 -16.2916 -10.5491 -10.5491 -9.4726 -9.4726 -9.2090 -9.2090 -9.2070 -9.2070 -5.1732 -5.1732 -5.1186 -5.1186 -5.1096 -5.1095 -0.7425 -0.7423 -0.7423 -0.7419 0.0905 0.0905 0.1377 0.1377 0.1545 0.1545 1.5856 1.5856 1.6008 1.6019 1.6194 1.6194 3.3222 3.3222 6.0075 6.0075 6.0716 6.0716 6.0777 6.0786 k = 0.0676 0.0390 0.0276 ( 3803 PWs) bands (ev): -25.8087 -25.8087 -21.4876 -21.4876 -16.3156 -16.3156 -16.2976 -16.2976 -16.2917 -16.2917 -10.5400 -10.5400 -9.4721 -9.4721 -9.2091 -9.2091 -9.2060 -9.2060 -5.1745 -5.1745 -5.1200 -5.1200 -5.1068 -5.1068 -0.7398 -0.7396 -0.7396 -0.7391 0.0664 0.0664 0.1335 0.1335 0.1527 0.1527 1.5745 1.5745 1.5888 1.5901 1.6188 1.6188 3.3467 3.3467 6.0158 6.0158 6.0790 6.0791 6.0882 6.0893 k = 0.0811 0.0468 0.0331 ( 3803 PWs) bands (ev): -25.8087 -25.8087 -21.4868 -21.4868 -16.3192 -16.3192 -16.2992 -16.2992 -16.2919 -16.2919 -10.5290 -10.5290 -9.4715 -9.4715 -9.2093 -9.2093 -9.2049 -9.2049 -5.1770 -5.1770 -5.1209 -5.1209 -5.1035 -5.1034 -0.7365 -0.7364 -0.7364 -0.7356 0.0362 0.0362 0.1298 0.1298 0.1503 0.1503 1.5607 1.5607 1.5744 1.5759 1.6184 1.6184 3.3756 3.3756 6.0256 6.0256 6.0883 6.0883 6.1009 6.1021 k = 0.0946 0.0546 0.0386 ( 3797 PWs) bands (ev): -25.8086 -25.8086 -21.4859 -21.4859 -16.3240 -16.3240 -16.3005 -16.3005 -16.2921 -16.2921 -10.5163 -10.5163 -9.4708 -9.4708 -9.2095 -9.2095 -9.2034 -9.2034 -5.1810 -5.1810 -5.1208 -5.1208 -5.0996 -5.0995 -0.7326 -0.7325 -0.7325 -0.7315 0.0010 0.0010 0.1263 0.1263 0.1475 0.1476 1.5445 1.5445 1.5577 1.5595 1.6182 1.6182 3.4085 3.4085 6.0365 6.0365 6.0995 6.0995 6.1155 6.1170 k = 0.1081 0.0624 0.0441 ( 3780 PWs) bands (ev): -25.8085 -25.8085 -21.4849 -21.4849 -16.3298 -16.3298 -16.3016 -16.3016 -16.2923 -16.2923 -10.5018 -10.5018 -9.4700 -9.4700 -9.2097 -9.2096 -9.2018 -9.2018 -5.1867 -5.1867 -5.1197 -5.1197 -5.0951 -5.0950 -0.7281 -0.7280 -0.7280 -0.7269 -0.0384 -0.0384 0.1226 0.1226 0.1443 0.1443 1.5261 1.5261 1.5389 1.5409 1.6182 1.6182 3.4449 3.4449 6.0485 6.0485 6.1128 6.1128 6.1321 6.1337 k = 0.1216 0.0702 0.0497 ( 3786 PWs) bands (ev): -25.8084 -25.8084 -21.4838 -21.4838 -16.3366 -16.3366 -16.3024 -16.3024 -16.2925 -16.2925 -10.4858 -10.4858 -9.4691 -9.4691 -9.2099 -9.2099 -9.1999 -9.1999 -5.1941 -5.1941 -5.1173 -5.1173 -5.0901 -5.0900 -0.7230 -0.7229 -0.7229 -0.7216 -0.0814 -0.0814 0.1186 0.1186 0.1406 0.1406 1.5057 1.5057 1.5182 1.5204 1.6182 1.6182 3.4842 3.4842 6.0613 6.0613 6.1280 6.1280 6.1504 6.1521 k = 0.1351 0.0780 0.0552 ( 3789 PWs) bands (ev): -25.8084 -25.8084 -21.4825 -21.4825 -16.3443 -16.3443 -16.3031 -16.3031 -16.2928 -16.2928 -10.4683 -10.4683 -9.4681 -9.4681 -9.2102 -9.2102 -9.1977 -9.1977 -5.2032 -5.2032 -5.1139 -5.1139 -5.0847 -5.0845 -0.7173 -0.7173 -0.7173 -0.7158 -0.1274 -0.1274 0.1142 0.1142 0.1363 0.1364 1.4836 1.4836 1.4957 1.4981 1.6183 1.6183 3.5258 3.5258 6.0748 6.0748 6.1451 6.1451 6.1702 6.1721 k = 0.1486 0.0858 0.0607 ( 3795 PWs) bands (ev): -25.8083 -25.8083 -21.4812 -21.4812 -16.3526 -16.3526 -16.3037 -16.3037 -16.2931 -16.2931 -10.4495 -10.4495 -9.4670 -9.4670 -9.2105 -9.2105 -9.1953 -9.1953 -5.2137 -5.2137 -5.1096 -5.1096 -5.0788 -5.0786 -0.7111 -0.7111 -0.7110 -0.7093 -0.1758 -0.1758 0.1093 0.1093 0.1315 0.1316 1.4598 1.4598 1.4718 1.4744 1.6184 1.6184 3.5692 3.5692 6.0890 6.0890 6.1640 6.1640 6.1914 6.1934 k = 0.1622 0.0936 0.0662 ( 3801 PWs) bands (ev): -25.8082 -25.8082 -21.4798 -21.4798 -16.3615 -16.3615 -16.3043 -16.3043 -16.2934 -16.2934 -10.4294 -10.4294 -9.4658 -9.4658 -9.2108 -9.2108 -9.1927 -9.1927 -5.2256 -5.2256 -5.1046 -5.1046 -5.0725 -5.0723 -0.7043 -0.7043 -0.7040 -0.7022 -0.2260 -0.2260 0.1039 0.1039 0.1262 0.1263 1.4348 1.4348 1.4465 1.4492 1.6185 1.6185 3.6140 3.6140 6.1039 6.1039 6.1844 6.1844 6.2137 6.2159 k = 0.1757 0.1014 0.0717 ( 3801 PWs) bands (ev): -25.8081 -25.8081 -21.4783 -21.4783 -16.3709 -16.3709 -16.3048 -16.3048 -16.2937 -16.2937 -10.4084 -10.4084 -9.4645 -9.4645 -9.2111 -9.2111 -9.1897 -9.1897 -5.2386 -5.2386 -5.0988 -5.0988 -5.0658 -5.0657 -0.6969 -0.6969 -0.6965 -0.6946 -0.2776 -0.2776 0.0980 0.0980 0.1203 0.1205 1.4086 1.4086 1.4202 1.4230 1.6187 1.6187 3.6596 3.6596 6.1195 6.1195 6.2062 6.2062 6.2371 6.2393 k = 0.1892 0.1092 0.0772 ( 3798 PWs) bands (ev): -25.8080 -25.8080 -21.4767 -21.4767 -16.3808 -16.3808 -16.3053 -16.3053 -16.2940 -16.2940 -10.3865 -10.3865 -9.4631 -9.4631 -9.2115 -9.2115 -9.1864 -9.1864 -5.2525 -5.2525 -5.0926 -5.0926 -5.0589 -5.0587 -0.6889 -0.6889 -0.6884 -0.6864 -0.3300 -0.3300 0.0916 0.0916 0.1138 0.1140 1.3816 1.3816 1.3930 1.3960 1.6189 1.6189 3.7056 3.7056 6.1357 6.1357 6.2291 6.2291 6.2613 6.2636 k = 0.2027 0.1170 0.0828 ( 3804 PWs) bands (ev): -25.8079 -25.8079 -21.4751 -21.4751 -16.3910 -16.3910 -16.3057 -16.3057 -16.2944 -16.2944 -10.3639 -10.3639 -9.4617 -9.4617 -9.2119 -9.2118 -9.1829 -9.1829 -5.2674 -5.2674 -5.0860 -5.0860 -5.0516 -5.0514 -0.6804 -0.6804 -0.6798 -0.6776 -0.3830 -0.3830 0.0846 0.0846 0.1067 0.1070 1.3539 1.3539 1.3652 1.3682 1.6191 1.6191 3.7516 3.7516 6.1526 6.1526 6.2528 6.2528 6.2861 6.2884 k = 0.2162 0.1248 0.0883 ( 3801 PWs) bands (ev): -25.8077 -25.8077 -21.4734 -21.4734 -16.4014 -16.4014 -16.3062 -16.3062 -16.2948 -16.2948 -10.3408 -10.3408 -9.4602 -9.4602 -9.2122 -9.2122 -9.1790 -9.1790 -5.2830 -5.2830 -5.0790 -5.0790 -5.0441 -5.0439 -0.6713 -0.6713 -0.6705 -0.6682 -0.4360 -0.4360 0.0769 0.0769 0.0990 0.0993 1.3258 1.3258 1.3370 1.3401 1.6193 1.6193 3.7971 3.7971 6.1702 6.1702 6.2771 6.2771 6.3113 6.3137 k = 0.2297 0.1326 0.0938 ( 3807 PWs) bands (ev): -25.8076 -25.8076 -21.4717 -21.4717 -16.4120 -16.4120 -16.3066 -16.3066 -16.2951 -16.2951 -10.3174 -10.3174 -9.4586 -9.4586 -9.2126 -9.2126 -9.1748 -9.1748 -5.2993 -5.2993 -5.0717 -5.0717 -5.0365 -5.0363 -0.6617 -0.6617 -0.6607 -0.6583 -0.4886 -0.4886 0.0687 0.0687 0.0907 0.0910 1.2976 1.2976 1.3086 1.3117 1.6196 1.6196 3.8420 3.8420 6.1883 6.1883 6.3018 6.3018 6.3368 6.3392 k = 0.2432 0.1404 0.0993 ( 3807 PWs) bands (ev): -25.8075 -25.8075 -21.4699 -21.4699 -16.4227 -16.4227 -16.3071 -16.3071 -16.2955 -16.2955 -10.2939 -10.2939 -9.4569 -9.4569 -9.2130 -9.2130 -9.1703 -9.1703 -5.3161 -5.3161 -5.0643 -5.0643 -5.0287 -5.0285 -0.6516 -0.6516 -0.6504 -0.6479 -0.5406 -0.5405 0.0598 0.0598 0.0816 0.0821 1.2693 1.2693 1.2802 1.2834 1.6198 1.6198 3.8857 3.8857 6.2070 6.2070 6.3267 6.3267 6.3623 6.3647 k = 0.2568 0.1482 0.1048 ( 3813 PWs) bands (ev): -25.8074 -25.8074 -21.4682 -21.4682 -16.4334 -16.4334 -16.3075 -16.3075 -16.2959 -16.2959 -10.2703 -10.2703 -9.4552 -9.4552 -9.2134 -9.2134 -9.1656 -9.1656 -5.3332 -5.3332 -5.0567 -5.0567 -5.0209 -5.0206 -0.6410 -0.6410 -0.6396 -0.6370 -0.5915 -0.5915 0.0503 0.0503 0.0719 0.0724 1.2413 1.2413 1.2522 1.2553 1.6201 1.6201 3.9282 3.9282 6.2260 6.2260 6.3516 6.3516 6.3877 6.3901 k = 0.2703 0.1560 0.1103 ( 3819 PWs) bands (ev): -25.8073 -25.8073 -21.4664 -21.4664 -16.4440 -16.4440 -16.3079 -16.3079 -16.2962 -16.2962 -10.2470 -10.2470 -9.4535 -9.4535 -9.2138 -9.2137 -9.1605 -9.1605 -5.3507 -5.3507 -5.0491 -5.0491 -5.0130 -5.0128 -0.6417 -0.6417 -0.6293 -0.6293 -0.6282 -0.6255 0.0401 0.0401 0.0616 0.0622 1.2138 1.2138 1.2246 1.2277 1.6203 1.6203 3.9691 3.9691 6.2454 6.2454 6.3762 6.3762 6.4127 6.4151 k = 0.2838 0.1638 0.1159 ( 3828 PWs) bands (ev): -25.8072 -25.8072 -21.4647 -21.4647 -16.4544 -16.4544 -16.3083 -16.3083 -16.2966 -16.2966 -10.2242 -10.2242 -9.4517 -9.4517 -9.2142 -9.2141 -9.1552 -9.1552 -5.3683 -5.3683 -5.0415 -5.0415 -5.0052 -5.0050 -0.6894 -0.6894 -0.6180 -0.6180 -0.6164 -0.6137 0.0293 0.0293 0.0505 0.0512 1.1869 1.1869 1.1976 1.2007 1.6206 1.6206 4.0082 4.0082 6.2650 6.2650 6.4003 6.4003 6.4373 6.4396 k = 0.2973 0.1716 0.1214 ( 3819 PWs) bands (ev): -25.8071 -25.8071 -21.4630 -21.4630 -16.4646 -16.4646 -16.3087 -16.3087 -16.2969 -16.2969 -10.2019 -10.2019 -9.4499 -9.4499 -9.2145 -9.2145 -9.1496 -9.1496 -5.3859 -5.3858 -5.0340 -5.0340 -4.9975 -4.9973 -0.7357 -0.7357 -0.6060 -0.6060 -0.6042 -0.6013 0.0178 0.0178 0.0389 0.0397 1.1608 1.1608 1.1716 1.1746 1.6209 1.6209 4.0455 4.0455 6.2846 6.2846 6.4240 6.4240 6.4613 6.4635 k = 0.3108 0.1794 0.1269 ( 3819 PWs) bands (ev): -25.8070 -25.8070 -21.4614 -21.4614 -16.4746 -16.4746 -16.3091 -16.3091 -16.2973 -16.2973 -10.1803 -10.1803 -9.4481 -9.4481 -9.2149 -9.2149 -9.1438 -9.1438 -5.4033 -5.4033 -5.0266 -5.0266 -4.9900 -4.9898 -0.7799 -0.7799 -0.5936 -0.5936 -0.5915 -0.5886 0.0058 0.0058 0.0266 0.0275 1.1358 1.1358 1.1466 1.1495 1.6211 1.6211 4.0807 4.0807 6.3041 6.3041 6.4468 6.4468 6.4844 6.4866 k = 0.3243 0.1872 0.1324 ( 3813 PWs) bands (ev): -25.8068 -25.8068 -21.4597 -21.4597 -16.4841 -16.4841 -16.3094 -16.3094 -16.2976 -16.2976 -10.1597 -10.1597 -9.4463 -9.4463 -9.2152 -9.2152 -9.1378 -9.1378 -5.4204 -5.4204 -5.0194 -5.0194 -4.9826 -4.9824 -0.8219 -0.8219 -0.5809 -0.5809 -0.5785 -0.5756 -0.0068 -0.0068 0.0138 0.0148 1.1119 1.1119 1.1228 1.1255 1.6214 1.6214 4.1137 4.1137 6.3233 6.3233 6.4688 6.4688 6.5067 6.5088 k = 0.3378 0.1951 0.1379 ( 3813 PWs) bands (ev): -25.8067 -25.8067 -21.4582 -21.4582 -16.4932 -16.4932 -16.3098 -16.3098 -16.2980 -16.2979 -10.1400 -10.1400 -9.4446 -9.4446 -9.2155 -9.2155 -9.1318 -9.1318 -5.4371 -5.4371 -5.0125 -5.0125 -4.9756 -4.9754 -0.8615 -0.8615 -0.5678 -0.5678 -0.5652 -0.5623 -0.0198 -0.0198 0.0006 0.0016 1.0894 1.0894 1.1003 1.1029 1.6216 1.6216 4.1444 4.1444 6.3421 6.3421 6.4897 6.4897 6.5278 6.5298 k = 0.3514 0.2029 0.1434 ( 3825 PWs) bands (ev): -25.8067 -25.8067 -21.4567 -21.4567 -16.5019 -16.5019 -16.3101 -16.3101 -16.2983 -16.2983 -10.1216 -10.1216 -9.4429 -9.4429 -9.2159 -9.2159 -9.1258 -9.1258 -5.4533 -5.4533 -5.0059 -5.0059 -4.9689 -4.9687 -0.8985 -0.8985 -0.5546 -0.5546 -0.5518 -0.5489 -0.0332 -0.0332 -0.0131 -0.0119 1.0683 1.0683 1.0792 1.0817 1.6218 1.6218 4.1727 4.1727 6.3602 6.3602 6.5094 6.5094 6.5477 6.5496 k = 0.3649 0.2107 0.1490 ( 3828 PWs) bands (ev): -25.8066 -25.8066 -21.4554 -21.4554 -16.5100 -16.5100 -16.3104 -16.3104 -16.2985 -16.2985 -10.1045 -10.1045 -9.4413 -9.4413 -9.2162 -9.2162 -9.1198 -9.1198 -5.4686 -5.4686 -4.9997 -4.9997 -4.9625 -4.9624 -0.9327 -0.9327 -0.5413 -0.5413 -0.5382 -0.5354 -0.0468 -0.0468 -0.0270 -0.0257 1.0487 1.0487 1.0597 1.0621 1.6220 1.6220 4.1987 4.1987 6.3775 6.3775 6.5278 6.5278 6.5663 6.5681 k = 0.3784 0.2185 0.1545 ( 3834 PWs) bands (ev): -25.8065 -25.8065 -21.4541 -21.4541 -16.5174 -16.5174 -16.3107 -16.3107 -16.2988 -16.2988 -10.0887 -10.0887 -9.4398 -9.4398 -9.2165 -9.2165 -9.1139 -9.1139 -5.4831 -5.4831 -4.9938 -4.9938 -4.9566 -4.9565 -0.9640 -0.9640 -0.5280 -0.5280 -0.5247 -0.5219 -0.0606 -0.0606 -0.0410 -0.0397 1.0308 1.0308 1.0419 1.0441 1.6222 1.6222 4.2222 4.2222 6.3938 6.3938 6.5448 6.5448 6.5835 6.5851 k = 0.3919 0.2263 0.1600 ( 3831 PWs) bands (ev): -25.8064 -25.8064 -21.4529 -21.4529 -16.5243 -16.5243 -16.3109 -16.3109 -16.2991 -16.2991 -10.0745 -10.0745 -9.4384 -9.4384 -9.2167 -9.2167 -9.1083 -9.1083 -5.4965 -5.4965 -4.9885 -4.9885 -4.9512 -4.9511 -0.9924 -0.9924 -0.5149 -0.5149 -0.5113 -0.5087 -0.0743 -0.0743 -0.0548 -0.0535 1.0146 1.0146 1.0259 1.0278 1.6224 1.6224 4.2433 4.2433 6.4089 6.4089 6.5603 6.5603 6.5992 6.6006 k = 0.4054 0.2341 0.1655 ( 3825 PWs) bands (ev): -25.8063 -25.8063 -21.4518 -21.4518 -16.5304 -16.5304 -16.3112 -16.3112 -16.2993 -16.2993 -10.0618 -10.0618 -9.4371 -9.4371 -9.2170 -9.2170 -9.1030 -9.1030 -5.5088 -5.5088 -4.9837 -4.9837 -4.9463 -4.9462 -1.0176 -1.0176 -0.5021 -0.5021 -0.4984 -0.4958 -0.0876 -0.0876 -0.0683 -0.0670 1.0002 1.0002 1.0116 1.0133 1.6225 1.6225 4.2619 4.2619 6.4227 6.4228 6.5742 6.5742 6.6132 6.6145 k = 0.4189 0.2419 0.1710 ( 3825 PWs) bands (ev): -25.8063 -25.8063 -21.4509 -21.4509 -16.5358 -16.5358 -16.3114 -16.3114 -16.2995 -16.2995 -10.0507 -10.0507 -9.4360 -9.4360 -9.2172 -9.2172 -9.0981 -9.0981 -5.5197 -5.5197 -4.9794 -4.9794 -4.9420 -4.9419 -1.0397 -1.0397 -0.4900 -0.4900 -0.4860 -0.4837 -0.1004 -0.1004 -0.0812 -0.0799 0.9877 0.9877 0.9992 1.0007 1.6227 1.6227 4.2781 4.2781 6.4351 6.4351 6.5864 6.5864 6.6256 6.6267 k = 0.4324 0.2497 0.1765 ( 3813 PWs) bands (ev): -25.8062 -25.8062 -21.4501 -21.4501 -16.5404 -16.5404 -16.3115 -16.3115 -16.2996 -16.2996 -10.0412 -10.0412 -9.4350 -9.4350 -9.2173 -9.2173 -9.0938 -9.0938 -5.5291 -5.5291 -4.9757 -4.9757 -4.9383 -4.9382 -1.0584 -1.0584 -0.4788 -0.4788 -0.4746 -0.4725 -0.1122 -0.1122 -0.0931 -0.0919 0.9770 0.9770 0.9887 0.9899 1.6228 1.6228 4.2917 4.2917 6.4457 6.4457 6.5969 6.5969 6.6362 6.6371 k = 0.4459 0.2575 0.1821 ( 3807 PWs) bands (ev): -25.8061 -25.8061 -21.4494 -21.4494 -16.5442 -16.5442 -16.3117 -16.3117 -16.2998 -16.2998 -10.0334 -10.0334 -9.4341 -9.4341 -9.2175 -9.2175 -9.0901 -9.0901 -5.5370 -5.5370 -4.9727 -4.9727 -4.9352 -4.9351 -1.0739 -1.0739 -0.4688 -0.4688 -0.4644 -0.4626 -0.1227 -0.1227 -0.1037 -0.1026 0.9683 0.9683 0.9800 0.9810 1.6229 1.6229 4.3029 4.3029 6.4546 6.4546 6.6055 6.6055 6.6449 6.6457 k = 0.4595 0.2653 0.1876 ( 3819 PWs) bands (ev): -25.8061 -25.8061 -21.4489 -21.4489 -16.5472 -16.5472 -16.3118 -16.3118 -16.2999 -16.2999 -10.0273 -10.0273 -9.4335 -9.4335 -9.2176 -9.2176 -9.0872 -9.0872 -5.5433 -5.5433 -4.9703 -4.9703 -4.9327 -4.9327 -1.0860 -1.0860 -0.4605 -0.4605 -0.4558 -0.4544 -0.1315 -0.1315 -0.1124 -0.1115 0.9614 0.9614 0.9733 0.9741 1.6230 1.6230 4.3115 4.3115 6.4617 6.4617 6.6122 6.6122 6.6518 6.6524 k = 0.4730 0.2731 0.1931 ( 3813 PWs) bands (ev): -25.8061 -25.8061 -21.4485 -21.4485 -16.5494 -16.5494 -16.3119 -16.3119 -16.3000 -16.3000 -10.0230 -10.0230 -9.4330 -9.4330 -9.2177 -9.2177 -9.0851 -9.0851 -5.5478 -5.5478 -4.9685 -4.9685 -4.9310 -4.9309 -1.0946 -1.0946 -0.4542 -0.4542 -0.4492 -0.4483 -0.1382 -0.1382 -0.1190 -0.1184 0.9565 0.9565 0.9686 0.9691 1.6230 1.6230 4.3177 4.3177 6.4668 6.4668 6.6171 6.6171 6.6568 6.6571 k = 0.4865 0.2809 0.1986 ( 3819 PWs) bands (ev): -25.8061 -25.8061 -21.4483 -21.4483 -16.5507 -16.5507 -16.3119 -16.3119 -16.3000 -16.3000 -10.0204 -10.0204 -9.4327 -9.4327 -9.2177 -9.2177 -9.0838 -9.0838 -5.5505 -5.5505 -4.9675 -4.9675 -4.9299 -4.9299 -1.0998 -1.0998 -0.4502 -0.4502 -0.4450 -0.4445 -0.1424 -0.1424 -0.1231 -0.1228 0.9536 0.9536 0.9658 0.9660 1.6231 1.6231 4.3214 4.3214 6.4699 6.4699 6.6200 6.6200 6.6598 6.6600 k = 0.5000 0.2887 0.2041 ( 3828 PWs) bands (ev): -25.8061 -25.8061 -21.4483 -21.4483 -16.5511 -16.5511 -16.3119 -16.3119 -16.3000 -16.3000 -10.0195 -10.0195 -9.4326 -9.4326 -9.2178 -9.2178 -9.0834 -9.0834 -5.5514 -5.5514 -4.9671 -4.9671 -4.9296 -4.9296 -1.1015 -1.1015 -0.4489 -0.4489 -0.4434 -0.4434 -0.1439 -0.1439 -0.1244 -0.1244 0.9526 0.9526 0.9649 0.9649 1.6231 1.6231 4.3226 4.3226 6.4709 6.4709 6.6210 6.6210 6.6608 6.6608 k = 0.5000 0.2887 0.2041 ( 3828 PWs) bands (ev): -25.8061 -25.8061 -21.4483 -21.4483 -16.5511 -16.5511 -16.3119 -16.3119 -16.3000 -16.3000 -10.0195 -10.0195 -9.4326 -9.4326 -9.2178 -9.2178 -9.0834 -9.0834 -5.5514 -5.5514 -4.9671 -4.9671 -4.9296 -4.9296 -1.1015 -1.1015 -0.4489 -0.4489 -0.4434 -0.4434 -0.1439 -0.1439 -0.1244 -0.1244 0.9526 0.9526 0.9649 0.9649 1.6231 1.6231 4.3226 4.3226 6.4709 6.4709 6.6210 6.6210 6.6608 6.6608 k = 0.5048 0.2748 0.2120 ( 3824 PWs) bands (ev): -25.8061 -25.8061 -21.4482 -21.4482 -16.5518 -16.5508 -16.3125 -16.3115 -16.3001 -16.3001 -10.0188 -10.0186 -9.4327 -9.4325 -9.2177 -9.2177 -9.0837 -9.0832 -5.5548 -5.5506 -4.9689 -4.9643 -4.9290 -4.9290 -1.1014 -1.1014 -0.4495 -0.4495 -0.4441 -0.4441 -0.1433 -0.1431 -0.1238 -0.1238 0.9516 0.9517 0.9640 0.9641 1.6219 1.6219 4.3249 4.3251 6.4667 6.4735 6.6184 6.6250 6.6616 6.6616 k = 0.5096 0.2609 0.2198 ( 3820 PWs) bands (ev): -25.8061 -25.8061 -21.4481 -21.4481 -16.5528 -16.5510 -16.3131 -16.3111 -16.3002 -16.3002 -10.0164 -10.0160 -9.4328 -9.4323 -9.2176 -9.2176 -9.0842 -9.0833 -5.5606 -5.5523 -4.9694 -4.9606 -4.9274 -4.9272 -1.1010 -1.1009 -0.4514 -0.4513 -0.4462 -0.4461 -0.1416 -0.1411 -0.1221 -0.1220 0.9482 0.9486 0.9619 0.9621 1.6185 1.6185 4.3320 4.3324 6.4612 6.4744 6.6174 6.6303 6.6640 6.6640 k = 0.5144 0.2470 0.2277 ( 3822 PWs) bands (ev): -25.8061 -25.8061 -21.4478 -21.4478 -16.5542 -16.5515 -16.3138 -16.3107 -16.3004 -16.3003 -10.0125 -10.0118 -9.4328 -9.4320 -9.2175 -9.2175 -9.0849 -9.0835 -5.5687 -5.5566 -4.9688 -4.9563 -4.9248 -4.9241 -1.1002 -1.1002 -0.4547 -0.4544 -0.4495 -0.4492 -0.1388 -0.1380 -0.1192 -0.1190 0.9416 0.9423 0.9594 0.9599 1.6128 1.6129 4.3437 4.3443 6.4546 6.4735 6.6182 6.6367 6.6677 6.6679 k = 0.5192 0.2332 0.2355 ( 3822 PWs) bands (ev): -25.8061 -25.8061 -21.4475 -21.4475 -16.5560 -16.5524 -16.3146 -16.3105 -16.3007 -16.3006 -10.0069 -10.0061 -9.4328 -9.4317 -9.2172 -9.2172 -9.0858 -9.0840 -5.5790 -5.5632 -4.9671 -4.9515 -4.9213 -4.9196 -1.0992 -1.0992 -0.4593 -0.4586 -0.4539 -0.4532 -0.1353 -0.1341 -0.1152 -0.1148 0.9316 0.9327 0.9570 0.9578 1.6049 1.6050 4.3599 4.3606 6.4469 6.4707 6.6207 6.6442 6.6728 6.6733 k = 0.5240 0.2193 0.2434 ( 3820 PWs) bands (ev): -25.8060 -25.8060 -21.4471 -21.4471 -16.5582 -16.5537 -16.3154 -16.3103 -16.3010 -16.3008 -9.9999 -9.9988 -9.4327 -9.4314 -9.2170 -9.2170 -9.0869 -9.0846 -5.5912 -5.5721 -4.9643 -4.9465 -4.9169 -4.9138 -1.0979 -1.0978 -0.4652 -0.4641 -0.4591 -0.4580 -0.1314 -0.1297 -0.1100 -0.1093 0.9188 0.9202 0.9547 0.9558 1.5950 1.5952 4.3802 4.3810 6.4383 6.4661 6.6249 6.6528 6.6790 6.6801 k = 0.5288 0.2054 0.2512 ( 3825 PWs) bands (ev): -25.8060 -25.8060 -21.4466 -21.4466 -16.5607 -16.5554 -16.3163 -16.3102 -16.3015 -16.3012 -9.9913 -9.9901 -9.4325 -9.4310 -9.2166 -9.2166 -9.0882 -9.0854 -5.6051 -5.5831 -4.9606 -4.9414 -4.9116 -4.9066 -1.0963 -1.0962 -0.4724 -0.4709 -0.4648 -0.4632 -0.1274 -0.1252 -0.1036 -0.1025 0.9037 0.9054 0.9522 0.9535 1.5832 1.5834 4.4043 4.4053 6.4290 6.4600 6.6306 6.6624 6.6862 6.6881 k = 0.5337 0.1915 0.2591 ( 3826 PWs) bands (ev): -25.8060 -25.8060 -21.4461 -21.4461 -16.5635 -16.5575 -16.3172 -16.3102 -16.3020 -16.3015 -9.9814 -9.9800 -9.4323 -9.4306 -9.2163 -9.2162 -9.0897 -9.0864 -5.6205 -5.5959 -4.9561 -4.9362 -4.9056 -4.8984 -1.0945 -1.0944 -0.4807 -0.4789 -0.4708 -0.4689 -0.1237 -0.1210 -0.0960 -0.0947 0.8870 0.8889 0.9493 0.9508 1.5696 1.5699 4.4318 4.4329 6.4189 6.4523 6.6377 6.6728 6.6943 6.6974 k = 0.5385 0.1776 0.2669 ( 3822 PWs) bands (ev): -25.8060 -25.8060 -21.4455 -21.4455 -16.5665 -16.5598 -16.3181 -16.3102 -16.3025 -16.3020 -9.9702 -9.9685 -9.4321 -9.4301 -9.2158 -9.2158 -9.0913 -9.0877 -5.6371 -5.6103 -4.9509 -4.9308 -4.8989 -4.8894 -1.0924 -1.0923 -0.4899 -0.4879 -0.4769 -0.4748 -0.1205 -0.1174 -0.0873 -0.0859 0.8691 0.8713 0.9460 0.9477 1.5545 1.5549 4.4624 4.4635 6.4082 6.4434 6.6459 6.6841 6.7033 6.7078 k = 0.5433 0.1638 0.2748 ( 3819 PWs) bands (ev): -25.8059 -25.8059 -21.4448 -21.4448 -16.5699 -16.5625 -16.3191 -16.3102 -16.3031 -16.3024 -9.9578 -9.9560 -9.4318 -9.4296 -9.2153 -9.2153 -9.0931 -9.0890 -5.6547 -5.6261 -4.9452 -4.9252 -4.8917 -4.8798 -1.0901 -1.0900 -0.5000 -0.4978 -0.4832 -0.4809 -0.1179 -0.1146 -0.0779 -0.0763 0.8508 0.8532 0.9421 0.9441 1.5380 1.5385 4.4955 4.4967 6.3968 6.4335 6.6551 6.6960 6.7132 6.7193 k = 0.5481 0.1499 0.2826 ( 3819 PWs) bands (ev): -25.8059 -25.8059 -21.4441 -21.4440 -16.5734 -16.5655 -16.3201 -16.3103 -16.3038 -16.3028 -9.9443 -9.9423 -9.4315 -9.4291 -9.2148 -9.2147 -9.0951 -9.0906 -5.6731 -5.6430 -4.9390 -4.9194 -4.8839 -4.8699 -1.0876 -1.0874 -0.5108 -0.5085 -0.4895 -0.4870 -0.1163 -0.1128 -0.0678 -0.0662 0.8326 0.8352 0.9377 0.9399 1.5205 1.5210 4.5307 4.5318 6.3848 6.4225 6.6650 6.7081 6.7240 6.7316 k = 0.5529 0.1360 0.2905 ( 3821 PWs) bands (ev): -25.8059 -25.8059 -21.4433 -21.4433 -16.5772 -16.5688 -16.3210 -16.3105 -16.3045 -16.3033 -9.9299 -9.9277 -9.4311 -9.4285 -9.2142 -9.2141 -9.0973 -9.0924 -5.6921 -5.6607 -4.9325 -4.9133 -4.8758 -4.8599 -1.0849 -1.0847 -0.5222 -0.5199 -0.4958 -0.4931 -0.1159 -0.1121 -0.0573 -0.0556 0.8150 0.8178 0.9326 0.9351 1.5021 1.5028 4.5675 4.5686 6.3723 6.4107 6.6756 6.7203 6.7360 6.7447 k = 0.5577 0.1221 0.2983 ( 3827 PWs) bands (ev): -25.8059 -25.8059 -21.4425 -21.4424 -16.5811 -16.5722 -16.3219 -16.3107 -16.3052 -16.3038 -9.9147 -9.9124 -9.4308 -9.4280 -9.2136 -9.2135 -9.0996 -9.0943 -5.7114 -5.6790 -4.9258 -4.9070 -4.8675 -4.8499 -1.0820 -1.0818 -0.5343 -0.5318 -0.5018 -0.4990 -0.1167 -0.1128 -0.0465 -0.0449 0.7986 0.8016 0.9269 0.9296 1.4831 1.4839 4.6053 4.6063 6.3592 6.3981 6.6867 6.7322 6.7492 6.7585 k = 0.5625 0.1083 0.3062 ( 3831 PWs) bands (ev): -25.8058 -25.8058 -21.4416 -21.4416 -16.5851 -16.5758 -16.3228 -16.3109 -16.3059 -16.3043 -9.8989 -9.8964 -9.4304 -9.4274 -9.2130 -9.2129 -9.1021 -9.0965 -5.7309 -5.6978 -4.9188 -4.9004 -4.8591 -4.8401 -1.0790 -1.0787 -0.5468 -0.5443 -0.5075 -0.5046 -0.1189 -0.1149 -0.0357 -0.0341 0.7840 0.7871 0.9204 0.9234 1.4638 1.4648 4.6438 4.6447 6.3457 6.3848 6.6982 6.7438 6.7633 6.7729 k = 0.5673 0.0944 0.3140 ( 3827 PWs) bands (ev): -25.8058 -25.8058 -21.4407 -21.4407 -16.5892 -16.5796 -16.3236 -16.3112 -16.3066 -16.3048 -9.8826 -9.8799 -9.4299 -9.4268 -9.2123 -9.2121 -9.1048 -9.0988 -5.7504 -5.7167 -4.9117 -4.8937 -4.8508 -4.8305 -1.0757 -1.0755 -0.5598 -0.5573 -0.5128 -0.5098 -0.1225 -0.1184 -0.0250 -0.0235 0.7715 0.7748 0.9132 0.9164 1.4446 1.4457 4.6825 4.6832 6.3317 6.3710 6.7100 6.7553 6.7781 6.7876 k = 0.5721 0.0805 0.3219 ( 3828 PWs) bands (ev): -25.8058 -25.8058 -21.4399 -21.4399 -16.5933 -16.5835 -16.3244 -16.3114 -16.3073 -16.3053 -9.8660 -9.8631 -9.4295 -9.4262 -9.2117 -9.2114 -9.1076 -9.1012 -5.7697 -5.7355 -4.9045 -4.8868 -4.8425 -4.8213 -1.0724 -1.0721 -0.5732 -0.5708 -0.5177 -0.5146 -0.1277 -0.1235 -0.0146 -0.0131 0.7616 0.7650 0.9052 0.9087 1.4256 1.4269 4.7209 4.7214 6.3173 6.3565 6.7221 6.7668 6.7933 6.8025 k = 0.5769 0.0666 0.3297 ( 3832 PWs) bands (ev): -25.8057 -25.8057 -21.4390 -21.4390 -16.5974 -16.5873 -16.3252 -16.3118 -16.3080 -16.3058 -9.8492 -9.8462 -9.4290 -9.4256 -9.2110 -9.2107 -9.1106 -9.1038 -5.7885 -5.7542 -4.8973 -4.8799 -4.8344 -4.8126 -1.0689 -1.0686 -0.5870 -0.5846 -0.5220 -0.5189 -0.1343 -0.1301 -0.0046 -0.0032 0.7544 0.7579 0.8965 0.9002 1.4072 1.4086 4.7586 4.7588 6.3025 6.3416 6.7343 6.7782 6.8086 6.8175 k = 0.5817 0.0527 0.3376 ( 3834 PWs) bands (ev): -25.8057 -25.8057 -21.4381 -21.4381 -16.6014 -16.5912 -16.3258 -16.3121 -16.3086 -16.3062 -9.8325 -9.8293 -9.4286 -9.4251 -9.2103 -9.2099 -9.1136 -9.1066 -5.8068 -5.7723 -4.8902 -4.8729 -4.8267 -4.8044 -1.0653 -1.0650 -0.6011 -0.5988 -0.5257 -0.5225 -0.1423 -0.1380 0.0047 0.0061 0.7502 0.7538 0.8871 0.8911 1.3895 1.3911 4.7951 4.7951 6.2875 6.3263 6.7467 6.7897 6.8238 6.8323 k = 0.5865 0.0389 0.3454 ( 3826 PWs) bands (ev): -25.8057 -25.8057 -21.4373 -21.4373 -16.6052 -16.5950 -16.3264 -16.3125 -16.3092 -16.3067 -9.8160 -9.8127 -9.4282 -9.4246 -9.2095 -9.2092 -9.1168 -9.1095 -5.8243 -5.7899 -4.8832 -4.8660 -4.8192 -4.7968 -1.0616 -1.0612 -0.6155 -0.6132 -0.5288 -0.5255 -0.1513 -0.1470 0.0132 0.0145 0.7490 0.7526 0.8772 0.8814 1.3728 1.3745 4.8297 4.8300 6.2722 6.3107 6.7591 6.8011 6.8387 6.8469 k = 0.5913 0.0250 0.3533 ( 3827 PWs) bands (ev): -25.8056 -25.8056 -21.4365 -21.4365 -16.6089 -16.5986 -16.3269 -16.3129 -16.3097 -16.3072 -9.7999 -9.7965 -9.4278 -9.4241 -9.2089 -9.2084 -9.1201 -9.1124 -5.8409 -5.8067 -4.8763 -4.8592 -4.8123 -4.7898 -1.0578 -1.0574 -0.6300 -0.6279 -0.5310 -0.5277 -0.1612 -0.1570 0.0207 0.0220 0.7507 0.7543 0.8669 0.8713 1.3573 1.3591 4.8624 4.8631 6.2567 6.2948 6.7715 6.8123 6.8532 6.8610 k = 0.5962 0.0111 0.3611 ( 3827 PWs) bands (ev): -25.8056 -25.8056 -21.4357 -21.4357 -16.6124 -16.6021 -16.3274 -16.3133 -16.3102 -16.3076 -9.7844 -9.7809 -9.4275 -9.4237 -9.2082 -9.2077 -9.1234 -9.1155 -5.8565 -5.8224 -4.8697 -4.8526 -4.8058 -4.7835 -1.0539 -1.0535 -0.6447 -0.6427 -0.5325 -0.5291 -0.1717 -0.1675 0.0271 0.0283 0.7552 0.7588 0.8565 0.8609 1.3430 1.3449 4.8929 4.8938 6.2412 6.2788 6.7838 6.8235 6.8670 6.8746 k = 0.6010-0.0028 0.3690 ( 3829 PWs) bands (ev): -25.8056 -25.8056 -21.4350 -21.4350 -16.6156 -16.6054 -16.3277 -16.3138 -16.3106 -16.3080 -9.7697 -9.7661 -9.4273 -9.4234 -9.2076 -9.2070 -9.1268 -9.1187 -5.8707 -5.8371 -4.8635 -4.8462 -4.7998 -4.7779 -1.0498 -1.0494 -0.6594 -0.6576 -0.5331 -0.5297 -0.1824 -0.1784 0.0320 0.0332 0.7624 0.7660 0.8462 0.8507 1.3300 1.3321 4.9207 4.9220 6.2257 6.2626 6.7959 6.8343 6.8801 6.8873 k = 0.6058-0.0167 0.3768 ( 3829 PWs) bands (ev): -25.8056 -25.8056 -21.4344 -21.4344 -16.6185 -16.6083 -16.3280 -16.3142 -16.3109 -16.3084 -9.7559 -9.7523 -9.4271 -9.4232 -9.2070 -9.2063 -9.1303 -9.1219 -5.8836 -5.8504 -4.8576 -4.8401 -4.7944 -4.7731 -1.0456 -1.0452 -0.6740 -0.6724 -0.5329 -0.5294 -0.1932 -0.1892 0.0354 0.0365 0.7721 0.7756 0.8363 0.8408 1.3185 1.3206 4.9456 4.9472 6.2103 6.2466 6.8077 6.8449 6.8922 6.8992 k = 0.6106-0.0305 0.3847 ( 3832 PWs) bands (ev): -25.8056 -25.8056 -21.4338 -21.4338 -16.6210 -16.6110 -16.3283 -16.3147 -16.3111 -16.3088 -9.7433 -9.7396 -9.4272 -9.4231 -9.2064 -9.2058 -9.1337 -9.1251 -5.8950 -5.8623 -4.8521 -4.8345 -4.7896 -4.7690 -1.0413 -1.0409 -0.6884 -0.6869 -0.5317 -0.5282 -0.2037 -0.1999 0.0369 0.0381 0.7840 0.7872 0.8274 0.8316 1.3083 1.3104 4.9673 4.9692 6.1951 6.2306 6.8190 6.8549 6.9033 6.9100 k = 0.6154-0.0444 0.3925 ( 3831 PWs) bands (ev): -25.8055 -25.8055 -21.4333 -21.4333 -16.6231 -16.6132 -16.3284 -16.3151 -16.3113 -16.3091 -9.7319 -9.7283 -9.4273 -9.4232 -9.2060 -9.2052 -9.1371 -9.1284 -5.9048 -5.8726 -4.8471 -4.8293 -4.7855 -4.7657 -1.0367 -1.0363 -0.7025 -0.7012 -0.5295 -0.5260 -0.2137 -0.2101 0.0366 0.0377 0.7978 0.8002 0.8202 0.8236 1.2994 1.3016 4.9856 4.9878 6.1804 6.2149 6.8298 6.8644 6.9132 6.9197 k = 0.6202-0.0583 0.4004 ( 3829 PWs) bands (ev): -25.8055 -25.8055 -21.4330 -21.4329 -16.6248 -16.6151 -16.3285 -16.3156 -16.3115 -16.3094 -9.7220 -9.7184 -9.4277 -9.4234 -9.2056 -9.2048 -9.1403 -9.1315 -5.9127 -5.8812 -4.8427 -4.8246 -4.7820 -4.7632 -1.0320 -1.0315 -0.7161 -0.7150 -0.5263 -0.5228 -0.2231 -0.2197 0.0341 0.0352 0.8080 0.8116 0.8187 0.8214 1.2918 1.2940 5.0004 5.0028 6.1660 6.1996 6.8399 6.8731 6.9218 6.9281 k = 0.6250-0.0722 0.4082 ( 3851 PWs) bands (ev): -25.8055 -25.8055 -21.4327 -21.4327 -16.6260 -16.6165 -16.3286 -16.3160 -16.3116 -16.3096 -9.7138 -9.7102 -9.4283 -9.4239 -9.2053 -9.2045 -9.1435 -9.1347 -5.9189 -5.8880 -4.8390 -4.8205 -4.7792 -4.7615 -1.0269 -1.0264 -0.7292 -0.7282 -0.5221 -0.5186 -0.2316 -0.2284 0.0294 0.0306 0.8052 0.8106 0.8319 0.8363 1.2853 1.2875 5.0113 5.0139 6.1523 6.1847 6.8491 6.8809 6.9290 6.9351 k = 0.6250-0.0722 0.4082 ( 3851 PWs) bands (ev): -25.8055 -25.8055 -21.4327 -21.4327 -16.6260 -16.6165 -16.3286 -16.3160 -16.3116 -16.3096 -9.7138 -9.7102 -9.4283 -9.4239 -9.2053 -9.2045 -9.1435 -9.1347 -5.9189 -5.8880 -4.8390 -4.8205 -4.7792 -4.7615 -1.0269 -1.0264 -0.7292 -0.7282 -0.5221 -0.5186 -0.2316 -0.2284 0.0294 0.0306 0.8052 0.8106 0.8319 0.8363 1.2853 1.2875 5.0113 5.0139 6.1523 6.1847 6.8491 6.8809 6.9290 6.9351 k = 0.6167-0.0674 0.4219 ( 3831 PWs) bands (ev): -25.8055 -25.8055 -21.4326 -21.4326 -16.6260 -16.6165 -16.3286 -16.3159 -16.3116 -16.3096 -9.7136 -9.7101 -9.4283 -9.4237 -9.2060 -9.2037 -9.1435 -9.1347 -5.9191 -5.8882 -4.8394 -4.8200 -4.7792 -4.7614 -1.0269 -1.0265 -0.7292 -0.7278 -0.5219 -0.5184 -0.2327 -0.2295 0.0304 0.0316 0.8023 0.8094 0.8337 0.8402 1.2834 1.2856 5.0123 5.0149 6.1525 6.1851 6.8477 6.8796 6.9301 6.9363 k = 0.6083-0.0625 0.4355 ( 3833 PWs) bands (ev): -25.8055 -25.8055 -21.4326 -21.4326 -16.6262 -16.6167 -16.3286 -16.3159 -16.3116 -16.3096 -9.7131 -9.7096 -9.4286 -9.4231 -9.2070 -9.2025 -9.1434 -9.1347 -5.9199 -5.8888 -4.8404 -4.8186 -4.7791 -4.7611 -1.0272 -1.0267 -0.7292 -0.7268 -0.5216 -0.5179 -0.2357 -0.2328 0.0335 0.0348 0.7968 0.8055 0.8401 0.8483 1.2775 1.2798 5.0151 5.0178 6.1531 6.1862 6.8439 6.8758 6.9330 6.9394 k = 0.6000-0.0577 0.4491 ( 3835 PWs) bands (ev): -25.8055 -25.8055 -21.4326 -21.4325 -16.6266 -16.6169 -16.3287 -16.3158 -16.3117 -16.3097 -9.7123 -9.7089 -9.4289 -9.4223 -9.2079 -9.2012 -9.1434 -9.1349 -5.9211 -5.8897 -4.8418 -4.8166 -4.7790 -4.7607 -1.0276 -1.0270 -0.7290 -0.7255 -0.5211 -0.5170 -0.2406 -0.2378 0.0383 0.0397 0.7912 0.8005 0.8493 0.8580 1.2679 1.2704 5.0196 5.0225 6.1541 6.1881 6.8381 6.8703 6.9373 6.9438 k = 0.5917-0.0529 0.4627 ( 3829 PWs) bands (ev): -25.8055 -25.8055 -21.4325 -21.4325 -16.6270 -16.6173 -16.3288 -16.3158 -16.3118 -16.3097 -9.7112 -9.7079 -9.4291 -9.4213 -9.2087 -9.1999 -9.1433 -9.1350 -5.9228 -5.8910 -4.8434 -4.8143 -4.7787 -4.7602 -1.0282 -1.0275 -0.7284 -0.7239 -0.5206 -0.5158 -0.2468 -0.2444 0.0447 0.0462 0.7862 0.7958 0.8598 0.8687 1.2548 1.2575 5.0257 5.0289 6.1555 6.1907 6.8310 6.8638 6.9424 6.9489 k = 0.5833-0.0481 0.4763 ( 3834 PWs) bands (ev): -25.8055 -25.8055 -21.4324 -21.4324 -16.6276 -16.6177 -16.3290 -16.3157 -16.3119 -16.3097 -9.7098 -9.7067 -9.4293 -9.4202 -9.2094 -9.1986 -9.1431 -9.1352 -5.9249 -5.8925 -4.8449 -4.8119 -4.7783 -4.7595 -1.0290 -1.0282 -0.7276 -0.7219 -0.5201 -0.5145 -0.2541 -0.2519 0.0521 0.0537 0.7820 0.7917 0.8713 0.8803 1.2385 1.2414 5.0331 5.0365 6.1573 6.1938 6.8230 6.8567 6.9478 6.9541 k = 0.5750-0.0433 0.4899 ( 3832 PWs) bands (ev): -25.8055 -25.8055 -21.4323 -21.4322 -16.6282 -16.6182 -16.3291 -16.3155 -16.3120 -16.3097 -9.7083 -9.7053 -9.4294 -9.4191 -9.2100 -9.1973 -9.1430 -9.1355 -5.9272 -5.8944 -4.8463 -4.8096 -4.7776 -4.7589 -1.0298 -1.0289 -0.7265 -0.7196 -0.5199 -0.5130 -0.2620 -0.2599 0.0603 0.0618 0.7787 0.7885 0.8834 0.8924 1.2193 1.2226 5.0415 5.0452 6.1593 6.1975 6.8146 6.8495 6.9533 6.9594 k = 0.5667-0.0385 0.5035 ( 3828 PWs) bands (ev): -25.8055 -25.8055 -21.4321 -21.4321 -16.6289 -16.6188 -16.3293 -16.3154 -16.3122 -16.3097 -9.7065 -9.7038 -9.4295 -9.4179 -9.2105 -9.1961 -9.1428 -9.1357 -5.9298 -5.8964 -4.8475 -4.8074 -4.7768 -4.7583 -1.0308 -1.0298 -0.7251 -0.7169 -0.5199 -0.5117 -0.2701 -0.2680 0.0688 0.0704 0.7763 0.7861 0.8962 0.9052 1.1978 1.2014 5.0505 5.0545 6.1617 6.2016 6.8061 6.8423 6.9587 6.9643 k = 0.5583-0.0337 0.5171 ( 3829 PWs) bands (ev): -25.8055 -25.8055 -21.4320 -21.4320 -16.6297 -16.6194 -16.3295 -16.3153 -16.3123 -16.3097 -9.7047 -9.7023 -9.4294 -9.4168 -9.2109 -9.1949 -9.1425 -9.1360 -5.9325 -5.8985 -4.8485 -4.8055 -4.7756 -4.7577 -1.0319 -1.0307 -0.7234 -0.7140 -0.5203 -0.5106 -0.2781 -0.2756 0.0773 0.0789 0.7748 0.7846 0.9094 0.9184 1.1744 1.1783 5.0597 5.0641 6.1642 6.2060 6.7978 6.8354 6.9638 6.9690 k = 0.5500-0.0289 0.5307 ( 3826 PWs) bands (ev): -25.8055 -25.8055 -21.4319 -21.4318 -16.6304 -16.6200 -16.3296 -16.3151 -16.3125 -16.3097 -9.7029 -9.7007 -9.4293 -9.4157 -9.2112 -9.1937 -9.1423 -9.1362 -5.9352 -5.9006 -4.8494 -4.8039 -4.7743 -4.7572 -1.0330 -1.0317 -0.7215 -0.7110 -0.5212 -0.5098 -0.2855 -0.2825 0.0856 0.0870 0.7741 0.7839 0.9230 0.9319 1.1497 1.1540 5.0688 5.0735 6.1668 6.2105 6.7900 6.8290 6.9684 6.9731 k = 0.5417-0.0241 0.5443 ( 3828 PWs) bands (ev): -25.8055 -25.8055 -21.4317 -21.4317 -16.6311 -16.6206 -16.3298 -16.3149 -16.3127 -16.3097 -9.7011 -9.6992 -9.4291 -9.4147 -9.2115 -9.1927 -9.1420 -9.1365 -5.9378 -5.9027 -4.8500 -4.8026 -4.7729 -4.7568 -1.0341 -1.0327 -0.7196 -0.7078 -0.5226 -0.5095 -0.2921 -0.2884 0.0933 0.0946 0.7742 0.7840 0.9369 0.9458 1.1244 1.1292 5.0774 5.0825 6.1694 6.2148 6.7829 6.8233 6.9725 6.9768 k = 0.5333-0.0192 0.5579 ( 3828 PWs) bands (ev): -25.8055 -25.8055 -21.4316 -21.4316 -16.6318 -16.6211 -16.3299 -16.3148 -16.3129 -16.3098 -9.6994 -9.6978 -9.4290 -9.4138 -9.2116 -9.1919 -9.1418 -9.1366 -5.9402 -5.9047 -4.8504 -4.8017 -4.7713 -4.7565 -1.0351 -1.0336 -0.7176 -0.7047 -0.5244 -0.5097 -0.2975 -0.2933 0.1002 0.1013 0.7748 0.7846 0.9509 0.9599 1.0993 1.1045 5.0852 5.0905 6.1718 6.2189 6.7767 6.8184 6.9760 6.9799 k = 0.5250-0.0144 0.5715 ( 3837 PWs) bands (ev): -25.8055 -25.8055 -21.4315 -21.4315 -16.6324 -16.6216 -16.3301 -16.3146 -16.3131 -16.3098 -9.6979 -9.6967 -9.4288 -9.4131 -9.2118 -9.1912 -9.1415 -9.1368 -5.9423 -5.9064 -4.8507 -4.8009 -4.7699 -4.7563 -1.0360 -1.0345 -0.7157 -0.7019 -0.5263 -0.5103 -0.3018 -0.2970 0.1060 0.1069 0.7758 0.7855 0.9649 0.9740 1.0752 1.0809 5.0916 5.0971 6.1739 6.2225 6.7716 6.8145 6.9788 6.9823 k = 0.5167-0.0096 0.5852 ( 3839 PWs) bands (ev): -25.8055 -25.8055 -21.4314 -21.4314 -16.6329 -16.6220 -16.3301 -16.3144 -16.3133 -16.3098 -9.6967 -9.6958 -9.4286 -9.4126 -9.2119 -9.1907 -9.1413 -9.1369 -5.9439 -5.9078 -4.8509 -4.8004 -4.7687 -4.7563 -1.0368 -1.0352 -0.7142 -0.6995 -0.5282 -0.5111 -0.3047 -0.2995 0.1105 0.1112 0.7769 0.7866 0.9785 0.9879 1.0532 1.0595 5.0966 5.1023 6.1756 6.2252 6.7679 6.8116 6.9809 6.9841 k = 0.5083-0.0048 0.5988 ( 3839 PWs) bands (ev): -25.8055 -25.8055 -21.4314 -21.4314 -16.6332 -16.6223 -16.3302 -16.3143 -16.3134 -16.3098 -9.6958 -9.6952 -9.4285 -9.4122 -9.2119 -9.1904 -9.1412 -9.1370 -5.9449 -5.9086 -4.8509 -4.8002 -4.7679 -4.7563 -1.0373 -1.0357 -0.7131 -0.6979 -0.5296 -0.5118 -0.3063 -0.3009 0.1134 0.1138 0.7777 0.7874 0.9904 1.0007 1.0351 1.0423 5.0997 5.1055 6.1768 6.2270 6.7656 6.8099 6.9822 6.9852 k = 0.5000-0.0000 0.6124 ( 3828 PWs) bands (ev): -25.8055 -25.8055 -21.4313 -21.4313 -16.6333 -16.6224 -16.3302 -16.3142 -16.3135 -16.3098 -9.6955 -9.6950 -9.4284 -9.4121 -9.2119 -9.1903 -9.1411 -9.1370 -5.9453 -5.9090 -4.8509 -4.8001 -4.7676 -4.7562 -1.0375 -1.0359 -0.7127 -0.6974 -0.5302 -0.5121 -0.3068 -0.3014 0.1144 0.1147 0.7780 0.7878 0.9959 1.0079 1.0263 1.0346 5.1008 5.1066 6.1772 6.2277 6.7648 6.8093 6.9826 6.9856 k = 0.5000-0.0000 0.6124 ( 3828 PWs) bands (ev): -25.8055 -25.8055 -21.4313 -21.4313 -16.6333 -16.6224 -16.3302 -16.3142 -16.3135 -16.3098 -9.6955 -9.6950 -9.4284 -9.4121 -9.2119 -9.1903 -9.1411 -9.1370 -5.9453 -5.9090 -4.8509 -4.8001 -4.7676 -4.7562 -1.0375 -1.0359 -0.7127 -0.6974 -0.5302 -0.5121 -0.3068 -0.3014 0.1144 0.1147 0.7780 0.7878 0.9959 1.0079 1.0263 1.0346 5.1008 5.1066 6.1772 6.2277 6.7648 6.8093 6.9826 6.9856 k = 0.5000 0.0096 0.5988 ( 3840 PWs) bands (ev): -25.8055 -25.8055 -21.4314 -21.4314 -16.6330 -16.6221 -16.3302 -16.3142 -16.3135 -16.3098 -9.6966 -9.6959 -9.4285 -9.4122 -9.2119 -9.1905 -9.1409 -9.1367 -5.9444 -5.9080 -4.8513 -4.8005 -4.7683 -4.7563 -1.0377 -1.0361 -0.7119 -0.6966 -0.5303 -0.5123 -0.3055 -0.3001 0.1137 0.1143 0.7774 0.7871 0.9862 0.9964 1.0393 1.0464 5.0987 5.1045 6.1781 6.2286 6.7645 6.8090 6.9816 6.9847 k = 0.5000 0.0192 0.5852 ( 3840 PWs) bands (ev): -25.8055 -25.8055 -21.4315 -21.4315 -16.6324 -16.6215 -16.3301 -16.3141 -16.3134 -16.3097 -9.6997 -9.6986 -9.4285 -9.4125 -9.2120 -9.1910 -9.1403 -9.1357 -5.9416 -5.9053 -4.8523 -4.8016 -4.7702 -4.7565 -1.0384 -1.0369 -0.7095 -0.6943 -0.5305 -0.5130 -0.3014 -0.2965 0.1116 0.1127 0.7754 0.7853 0.9701 0.9800 1.0612 1.0677 5.0925 5.0981 6.1809 6.2311 6.7635 6.8080 6.9786 6.9820 k = 0.5000 0.0289 0.5715 ( 3840 PWs) bands (ev): -25.8055 -25.8055 -21.4318 -21.4318 -16.6313 -16.6204 -16.3300 -16.3140 -16.3133 -16.3096 -9.7047 -9.7032 -9.4286 -9.4130 -9.2120 -9.1918 -9.1392 -9.1341 -5.9371 -5.9007 -4.8540 -4.8036 -4.7731 -4.7572 -1.0395 -1.0381 -0.7055 -0.6906 -0.5307 -0.5139 -0.2948 -0.2905 0.1084 0.1099 0.7721 0.7821 0.9549 0.9649 1.0855 1.0916 5.0823 5.0876 6.1854 6.2354 6.7619 6.8064 6.9736 6.9776 k = 0.5000 0.0385 0.5579 ( 3830 PWs) bands (ev): -25.8055 -25.8055 -21.4321 -21.4321 -16.6298 -16.6189 -16.3299 -16.3139 -16.3131 -16.3094 -9.7116 -9.7096 -9.4286 -9.4137 -9.2121 -9.1929 -9.1376 -9.1321 -5.9308 -5.8944 -4.8563 -4.8063 -4.7769 -4.7584 -1.0410 -1.0397 -0.7000 -0.6854 -0.5309 -0.5151 -0.2860 -0.2824 0.1040 0.1060 0.7676 0.7777 0.9420 0.9521 1.1111 1.1168 5.0682 5.0731 6.1916 6.2412 6.7596 6.8043 6.9668 6.9714 k = 0.5000 0.0481 0.5443 ( 3828 PWs) bands (ev): -25.8055 -25.8055 -21.4325 -21.4325 -16.6279 -16.6170 -16.3296 -16.3137 -16.3129 -16.3092 -9.7201 -9.7178 -9.4287 -9.4145 -9.2122 -9.1942 -9.1357 -9.1297 -5.9228 -5.8864 -4.8592 -4.8098 -4.7813 -4.7603 -1.0429 -1.0417 -0.6931 -0.6790 -0.5310 -0.5163 -0.2752 -0.2725 0.0984 0.1010 0.7621 0.7722 0.9317 0.9417 1.1375 1.1429 5.0504 5.0549 6.1993 6.2485 6.7567 6.8014 6.9582 6.9636 k = 0.5000 0.0577 0.5307 ( 3822 PWs) bands (ev): -25.8055 -25.8055 -21.4330 -21.4329 -16.6257 -16.6148 -16.3294 -16.3135 -16.3126 -16.3090 -9.7302 -9.7276 -9.4288 -9.4154 -9.2123 -9.1956 -9.1334 -9.1271 -5.9131 -5.8767 -4.8627 -4.8141 -4.7862 -4.7630 -1.0451 -1.0440 -0.6850 -0.6713 -0.5309 -0.5173 -0.2627 -0.2609 0.0918 0.0948 0.7561 0.7659 0.9240 0.9338 1.1646 1.1696 5.0291 5.0331 6.2084 6.2570 6.7533 6.7981 6.9479 6.9541 k = 0.5000 0.0674 0.5171 ( 3822 PWs) bands (ev): -25.8055 -25.8055 -21.4335 -21.4335 -16.6230 -16.6121 -16.3291 -16.3133 -16.3122 -16.3087 -9.7417 -9.7390 -9.4289 -9.4164 -9.2124 -9.1971 -9.1309 -9.1243 -5.9020 -5.8656 -4.8667 -4.8191 -4.7917 -4.7664 -1.0476 -1.0466 -0.6758 -0.6627 -0.5304 -0.5181 -0.2491 -0.2480 0.0842 0.0877 0.7499 0.7594 0.9187 0.9281 1.1920 1.1966 5.0045 5.0080 6.2186 6.2666 6.7492 6.7941 6.9361 6.9432 k = 0.5000 0.0770 0.5035 ( 3828 PWs) bands (ev): -25.8056 -25.8056 -21.4342 -21.4341 -16.6201 -16.6092 -16.3287 -16.3131 -16.3118 -16.3083 -9.7546 -9.7516 -9.4291 -9.4175 -9.2126 -9.1987 -9.1281 -9.1213 -5.8893 -5.8529 -4.8711 -4.8248 -4.7975 -4.7705 -1.0504 -1.0495 -0.6656 -0.6530 -0.5296 -0.5185 -0.2349 -0.2339 0.0756 0.0796 0.7441 0.7531 0.9155 0.9244 1.2196 1.2239 4.9770 4.9800 6.2297 6.2771 6.7446 6.7897 6.9229 6.9308 k = 0.5000 0.0866 0.4899 ( 3824 PWs) bands (ev): -25.8056 -25.8056 -21.4348 -21.4348 -16.6169 -16.6060 -16.3283 -16.3128 -16.3113 -16.3080 -9.7685 -9.7655 -9.4292 -9.4186 -9.2127 -9.2002 -9.1252 -9.1183 -5.8754 -5.8390 -4.8760 -4.8311 -4.8037 -4.7755 -1.0533 -1.0526 -0.6546 -0.6426 -0.5284 -0.5185 -0.2205 -0.2189 0.0661 0.0706 0.7392 0.7477 0.9141 0.9224 1.2472 1.2512 4.9468 4.9493 6.2417 6.2884 6.7395 6.7847 6.9085 6.9173 k = 0.5000 0.0962 0.4763 ( 3834 PWs) bands (ev): -25.8056 -25.8056 -21.4356 -21.4356 -16.6134 -16.6026 -16.3278 -16.3126 -16.3107 -16.3076 -9.7834 -9.7803 -9.4294 -9.4197 -9.2129 -9.2018 -9.1223 -9.1153 -5.8602 -5.8239 -4.8813 -4.8380 -4.8103 -4.7811 -1.0564 -1.0558 -0.6428 -0.6316 -0.5267 -0.5180 -0.2062 -0.2037 0.0558 0.0609 0.7358 0.7437 0.9140 0.9217 1.2748 1.2784 4.9143 4.9162 6.2542 6.3003 6.7339 6.7793 6.8930 6.9026 k = 0.5000 0.1058 0.4627 ( 3830 PWs) bands (ev): -25.8056 -25.8056 -21.4364 -21.4364 -16.6097 -16.5990 -16.3273 -16.3123 -16.3102 -16.3072 -9.7990 -9.7960 -9.4295 -9.4208 -9.2131 -9.2033 -9.1192 -9.1123 -5.8439 -5.8078 -4.8868 -4.8453 -4.8172 -4.7875 -1.0596 -1.0590 -0.6306 -0.6199 -0.5246 -0.5170 -0.1921 -0.1888 0.0448 0.0504 0.7343 0.7417 0.9149 0.9220 1.3020 1.3054 4.8797 4.8811 6.2672 6.3127 6.7278 6.7734 6.8765 6.8871 k = 0.5000 0.1155 0.4491 ( 3828 PWs) bands (ev): -25.8057 -25.8057 -21.4372 -21.4372 -16.6058 -16.5952 -16.3267 -16.3121 -16.3095 -16.3067 -9.8153 -9.8122 -9.4297 -9.4219 -9.2133 -9.2048 -9.1162 -9.1094 -5.8267 -5.7907 -4.8926 -4.8530 -4.8244 -4.7946 -1.0629 -1.0624 -0.6178 -0.6079 -0.5219 -0.5154 -0.1787 -0.1745 0.0333 0.0393 0.7351 0.7419 0.9167 0.9232 1.3290 1.3320 4.8433 4.8444 6.2805 6.3254 6.7213 6.7672 6.8594 6.8709 k = 0.5000 0.1251 0.4355 ( 3828 PWs) bands (ev): -25.8057 -25.8057 -21.4381 -21.4381 -16.6018 -16.5914 -16.3260 -16.3118 -16.3088 -16.3063 -9.8319 -9.8289 -9.4299 -9.4230 -9.2135 -9.2062 -9.1132 -9.1065 -5.8086 -5.7729 -4.8986 -4.8609 -4.8318 -4.8023 -1.0662 -1.0658 -0.6048 -0.5956 -0.5187 -0.5133 -0.1663 -0.1613 0.0212 0.0277 0.7384 0.7447 0.9190 0.9250 1.3554 1.3582 4.8056 4.8063 6.2940 6.3382 6.7144 6.7606 6.8417 6.8542 k = 0.5000 0.1347 0.4219 ( 3826 PWs) bands (ev): -25.8057 -25.8057 -21.4389 -21.4389 -16.5977 -16.5875 -16.3253 -16.3116 -16.3081 -16.3058 -9.8487 -9.8458 -9.4301 -9.4240 -9.2138 -9.2075 -9.1103 -9.1038 -5.7899 -5.7546 -4.9047 -4.8690 -4.8395 -4.8106 -1.0695 -1.0691 -0.5916 -0.5831 -0.5150 -0.5106 -0.1553 -0.1494 0.0087 0.0156 0.7443 0.7503 0.9218 0.9273 1.3813 1.3837 4.7667 4.7672 6.3075 6.3511 6.7072 6.7537 6.8237 6.8371 k = 0.5000 0.1443 0.4082 ( 3824 PWs) bands (ev): -25.8058 -25.8058 -21.4398 -21.4398 -16.5935 -16.5835 -16.3245 -16.3113 -16.3074 -16.3053 -9.8656 -9.8628 -9.4303 -9.4249 -9.2140 -9.2088 -9.1074 -9.1012 -5.7708 -5.7358 -4.9108 -4.8771 -4.8473 -4.8194 -1.0728 -1.0724 -0.5783 -0.5705 -0.5109 -0.5074 -0.1457 -0.1391 -0.0041 0.0033 0.7530 0.7585 0.9248 0.9299 1.4064 1.4086 4.7270 4.7276 6.3210 6.3640 6.6997 6.7465 6.8055 6.8200 k = 0.5000 0.1540 0.3946 ( 3816 PWs) bands (ev): -25.8058 -25.8058 -21.4407 -21.4407 -16.5893 -16.5797 -16.3237 -16.3111 -16.3067 -16.3048 -9.8823 -9.8796 -9.4306 -9.4258 -9.2143 -9.2100 -9.1047 -9.0988 -5.7512 -5.7169 -4.9170 -4.8853 -4.8553 -4.8287 -1.0760 -1.0757 -0.5650 -0.5579 -0.5064 -0.5037 -0.1379 -0.1306 -0.0170 -0.0093 0.7644 0.7694 0.9281 0.9327 1.4308 1.4327 4.6870 4.6877 6.3344 6.3767 6.6919 6.7391 6.7875 6.8029 k = 0.5000 0.1636 0.3810 ( 3828 PWs) bands (ev): -25.8058 -25.8058 -21.4416 -21.4416 -16.5852 -16.5759 -16.3228 -16.3109 -16.3060 -16.3043 -9.8987 -9.8961 -9.4309 -9.4267 -9.2146 -9.2111 -9.1021 -9.0965 -5.7316 -5.6979 -4.9231 -4.8933 -4.8633 -4.8384 -1.0791 -1.0788 -0.5519 -0.5454 -0.5015 -0.4997 -0.1318 -0.1239 -0.0300 -0.0219 0.7781 0.7827 0.9314 0.9357 1.4542 1.4558 4.6470 4.6479 6.3476 6.3891 6.6839 6.7315 6.7697 6.7860 k = 0.5000 0.1732 0.3674 ( 3836 PWs) bands (ev): -25.8059 -25.8059 -21.4424 -21.4424 -16.5812 -16.5723 -16.3219 -16.3107 -16.3052 -16.3038 -9.9146 -9.9122 -9.4311 -9.4275 -9.2150 -9.2122 -9.0996 -9.0944 -5.7119 -5.6792 -4.9292 -4.9012 -4.8712 -4.8483 -1.0821 -1.0819 -0.5390 -0.5331 -0.4963 -0.4951 -0.1275 -0.1190 -0.0428 -0.0344 0.7938 0.7980 0.9348 0.9386 1.4765 1.4780 4.6075 4.6085 6.3605 6.4012 6.6758 6.7236 6.7526 6.7697 k = 0.5000 0.1828 0.3538 ( 3832 PWs) bands (ev): -25.8059 -25.8059 -21.4433 -21.4433 -16.5773 -16.5688 -16.3210 -16.3105 -16.3045 -16.3033 -9.9298 -9.9276 -9.4314 -9.4282 -9.2153 -9.2131 -9.0973 -9.0924 -5.6924 -5.6608 -4.9351 -4.9087 -4.8790 -4.8585 -1.0849 -1.0847 -0.5265 -0.5212 -0.4909 -0.4902 -0.1248 -0.1160 -0.0553 -0.0467 0.8112 0.8150 0.9381 0.9416 1.4978 1.4990 4.5689 4.5700 6.3731 6.4129 6.6676 6.7154 6.7364 6.7540 k = 0.5000 0.1925 0.3402 ( 3824 PWs) bands (ev): -25.8059 -25.8059 -21.4440 -21.4440 -16.5735 -16.5655 -16.3200 -16.3104 -16.3038 -16.3029 -9.9442 -9.9422 -9.4317 -9.4289 -9.2156 -9.2139 -9.0951 -9.0906 -5.6734 -5.6431 -4.9409 -4.9160 -4.8866 -4.8686 -1.0876 -1.0875 -0.5145 -0.5097 -0.4857 -0.4847 -0.1236 -0.1146 -0.0674 -0.0587 0.8296 0.8331 0.9413 0.9444 1.5178 1.5188 4.5317 4.5328 6.3853 6.4240 6.6594 6.7066 6.7217 6.7391 k = 0.5000 0.2021 0.3266 ( 3828 PWs) bands (ev): -25.8060 -25.8060 -21.4448 -21.4448 -16.5699 -16.5626 -16.3191 -16.3103 -16.3031 -16.3024 -9.9577 -9.9559 -9.4319 -9.4295 -9.2159 -9.2147 -9.0931 -9.0891 -5.6549 -5.6262 -4.9464 -4.9228 -4.8938 -4.8787 -1.0901 -1.0900 -0.5030 -0.4987 -0.4805 -0.4790 -0.1238 -0.1147 -0.0788 -0.0701 0.8486 0.8518 0.9443 0.9471 1.5364 1.5372 4.4961 4.4973 6.3970 6.4344 6.6513 6.6966 6.7092 6.7252 k = 0.5000 0.2117 0.3130 ( 3820 PWs) bands (ev): -25.8060 -25.8060 -21.4455 -21.4455 -16.5666 -16.5598 -16.3181 -16.3102 -16.3025 -16.3020 -9.9701 -9.9685 -9.4322 -9.4300 -9.2162 -9.2154 -9.0913 -9.0877 -5.6372 -5.6104 -4.9517 -4.9293 -4.9006 -4.8884 -1.0924 -1.0923 -0.4924 -0.4884 -0.4752 -0.4732 -0.1250 -0.1162 -0.0892 -0.0809 0.8676 0.8704 0.9472 0.9497 1.5536 1.5542 4.4628 4.4639 6.4083 6.4440 6.6436 6.6853 6.6993 6.7124 k = 0.5000 0.2213 0.2994 ( 3818 PWs) bands (ev): -25.8060 -25.8060 -21.4461 -21.4461 -16.5635 -16.5575 -16.3172 -16.3102 -16.3020 -16.3016 -9.9813 -9.9799 -9.4324 -9.4305 -9.2165 -9.2159 -9.0897 -9.0864 -5.6206 -5.5960 -4.9565 -4.9353 -4.9068 -4.8976 -1.0945 -1.0944 -0.4826 -0.4789 -0.4700 -0.4675 -0.1271 -0.1191 -0.0984 -0.0909 0.8860 0.8884 0.9499 0.9520 1.5691 1.5696 4.4321 4.4332 6.4189 6.4526 6.6364 6.6738 6.6911 6.7008 k = 0.5000 0.2309 0.2858 ( 3820 PWs) bands (ev): -25.8060 -25.8060 -21.4466 -21.4466 -16.5607 -16.5554 -16.3163 -16.3102 -16.3014 -16.3012 -9.9913 -9.9900 -9.4325 -9.4309 -9.2168 -9.2164 -9.0882 -9.0854 -5.6052 -5.5831 -4.9608 -4.9409 -4.9124 -4.9060 -1.0963 -1.0962 -0.4738 -0.4704 -0.4649 -0.4622 -0.1298 -0.1233 -0.1059 -0.0998 0.9031 0.9052 0.9524 0.9542 1.5829 1.5833 4.4045 4.4054 6.4290 6.4601 6.6299 6.6629 6.6839 6.6905 k = 0.5000 0.2406 0.2722 ( 3818 PWs) bands (ev): -25.8060 -25.8060 -21.4471 -21.4471 -16.5582 -16.5537 -16.3154 -16.3103 -16.3010 -16.3009 -9.9998 -9.9988 -9.4327 -9.4313 -9.2171 -9.2168 -9.0869 -9.0846 -5.5913 -5.5722 -4.9644 -4.9463 -4.9174 -4.9133 -1.0979 -1.0978 -0.4662 -0.4633 -0.4597 -0.4572 -0.1329 -0.1282 -0.1117 -0.1074 0.9184 0.9201 0.9547 0.9561 1.5949 1.5951 4.3803 4.3811 6.4383 6.4662 6.6246 6.6531 6.6775 6.6816 k = 0.5000 0.2502 0.2586 ( 3822 PWs) bands (ev): -25.8061 -25.8061 -21.4475 -21.4475 -16.5560 -16.5524 -16.3146 -16.3105 -16.3007 -16.3006 -10.0069 -10.0061 -9.4328 -9.4317 -9.2173 -9.2172 -9.0858 -9.0840 -5.5790 -5.5632 -4.9671 -4.9514 -4.9216 -4.9194 -1.0992 -1.0991 -0.4599 -0.4579 -0.4545 -0.4527 -0.1361 -0.1333 -0.1162 -0.1137 0.9314 0.9327 0.9569 0.9580 1.6049 1.6050 4.3599 4.3606 6.4469 6.4707 6.6206 6.6443 6.6719 6.6741 k = 0.5000 0.2598 0.2449 ( 3822 PWs) bands (ev): -25.8061 -25.8061 -21.4478 -21.4478 -16.5542 -16.5515 -16.3138 -16.3108 -16.3004 -16.3003 -10.0125 -10.0118 -9.4328 -9.4320 -9.2175 -9.2174 -9.0849 -9.0835 -5.5688 -5.5566 -4.9688 -4.9562 -4.9250 -4.9240 -1.1002 -1.1002 -0.4550 -0.4540 -0.4498 -0.4489 -0.1391 -0.1377 -0.1196 -0.1185 0.9415 0.9424 0.9593 0.9599 1.6127 1.6128 4.3437 4.3443 6.4546 6.4735 6.6181 6.6367 6.6673 6.6683 k = 0.5000 0.2694 0.2313 ( 3818 PWs) bands (ev): -25.8061 -25.8061 -21.4481 -21.4481 -16.5528 -16.5510 -16.3131 -16.3111 -16.3002 -16.3002 -10.0164 -10.0160 -9.4328 -9.4323 -9.2176 -9.2176 -9.0842 -9.0833 -5.5606 -5.5523 -4.9694 -4.9606 -4.9275 -4.9272 -1.1010 -1.1009 -0.4515 -0.4512 -0.4463 -0.4460 -0.1416 -0.1411 -0.1222 -0.1218 0.9482 0.9486 0.9618 0.9621 1.6185 1.6185 4.3320 4.3324 6.4612 6.4744 6.6174 6.6303 6.6638 6.6641 k = 0.5000 0.2791 0.2177 ( 3826 PWs) bands (ev): -25.8061 -25.8061 -21.4482 -21.4482 -16.5518 -16.5508 -16.3125 -16.3115 -16.3001 -16.3001 -10.0188 -10.0186 -9.4327 -9.4325 -9.2177 -9.2177 -9.0837 -9.0832 -5.5548 -5.5506 -4.9689 -4.9643 -4.9290 -4.9290 -1.1014 -1.1014 -0.4495 -0.4495 -0.4441 -0.4441 -0.1433 -0.1431 -0.1238 -0.1238 0.9516 0.9517 0.9640 0.9641 1.6219 1.6219 4.3249 4.3251 6.4667 6.4735 6.6184 6.6250 6.6616 6.6617 k = 0.5000 0.2887 0.2041 ( 3828 PWs) bands (ev): -25.8061 -25.8061 -21.4483 -21.4483 -16.5511 -16.5511 -16.3119 -16.3119 -16.3000 -16.3000 -10.0195 -10.0195 -9.4326 -9.4326 -9.2178 -9.2178 -9.0834 -9.0834 -5.5514 -5.5514 -4.9671 -4.9671 -4.9296 -4.9296 -1.1015 -1.1015 -0.4489 -0.4489 -0.4434 -0.4434 -0.1439 -0.1439 -0.1244 -0.1244 0.9526 0.9526 0.9649 0.9649 1.6231 1.6231 4.3226 4.3226 6.4709 6.4709 6.6210 6.6210 6.6608 6.6608 k = 0.5000 0.2887 0.2041 ( 3828 PWs) bands (ev): -25.8061 -25.8061 -21.4483 -21.4483 -16.5511 -16.5511 -16.3119 -16.3119 -16.3000 -16.3000 -10.0195 -10.0195 -9.4326 -9.4326 -9.2178 -9.2178 -9.0834 -9.0834 -5.5514 -5.5514 -4.9671 -4.9671 -4.9296 -4.9296 -1.1015 -1.1015 -0.4489 -0.4489 -0.4434 -0.4434 -0.1439 -0.1439 -0.1244 -0.1244 0.9526 0.9526 0.9649 0.9649 1.6231 1.6231 4.3226 4.3226 6.4709 6.4709 6.6210 6.6210 6.6608 6.6608 k = 0.4952 0.2859 0.2198 ( 3824 PWs) bands (ev): -25.8061 -25.8061 -21.4482 -21.4482 -16.5518 -16.5508 -16.3125 -16.3115 -16.3001 -16.3001 -10.0188 -10.0186 -9.4327 -9.4325 -9.2177 -9.2177 -9.0837 -9.0832 -5.5548 -5.5506 -4.9689 -4.9643 -4.9290 -4.9290 -1.1014 -1.1014 -0.4495 -0.4495 -0.4441 -0.4441 -0.1433 -0.1431 -0.1238 -0.1238 0.9516 0.9517 0.9640 0.9641 1.6219 1.6219 4.3249 4.3251 6.4667 6.4735 6.6184 6.6250 6.6616 6.6616 k = 0.4904 0.2831 0.2355 ( 3820 PWs) bands (ev): -25.8061 -25.8061 -21.4481 -21.4481 -16.5528 -16.5510 -16.3131 -16.3111 -16.3002 -16.3002 -10.0164 -10.0160 -9.4328 -9.4323 -9.2176 -9.2176 -9.0842 -9.0833 -5.5606 -5.5523 -4.9694 -4.9606 -4.9274 -4.9272 -1.1010 -1.1009 -0.4514 -0.4513 -0.4462 -0.4461 -0.1416 -0.1411 -0.1221 -0.1220 0.9483 0.9486 0.9618 0.9620 1.6185 1.6185 4.3320 4.3324 6.4612 6.4744 6.6174 6.6303 6.6640 6.6640 k = 0.4856 0.2803 0.2512 ( 3822 PWs) bands (ev): -25.8061 -25.8061 -21.4478 -21.4478 -16.5542 -16.5515 -16.3138 -16.3108 -16.3004 -16.3004 -10.0125 -10.0118 -9.4328 -9.4320 -9.2175 -9.2175 -9.0849 -9.0835 -5.5687 -5.5566 -4.9688 -4.9563 -4.9248 -4.9241 -1.1002 -1.1002 -0.4547 -0.4544 -0.4495 -0.4492 -0.1388 -0.1380 -0.1192 -0.1190 0.9416 0.9424 0.9593 0.9598 1.6128 1.6128 4.3437 4.3443 6.4546 6.4735 6.6182 6.6367 6.6677 6.6679 k = 0.4808 0.2776 0.2669 ( 3822 PWs) bands (ev): -25.8061 -25.8061 -21.4475 -21.4475 -16.5560 -16.5524 -16.3146 -16.3105 -16.3006 -16.3006 -10.0069 -10.0061 -9.4328 -9.4317 -9.2172 -9.2172 -9.0858 -9.0840 -5.5790 -5.5632 -4.9671 -4.9515 -4.9213 -4.9196 -1.0992 -1.0992 -0.4593 -0.4586 -0.4539 -0.4532 -0.1353 -0.1341 -0.1152 -0.1148 0.9317 0.9327 0.9570 0.9578 1.6049 1.6050 4.3599 4.3606 6.4469 6.4707 6.6207 6.6442 6.6728 6.6733 k = 0.4760 0.2748 0.2826 ( 3820 PWs) bands (ev): -25.8060 -25.8060 -21.4471 -21.4471 -16.5582 -16.5537 -16.3154 -16.3103 -16.3010 -16.3009 -9.9999 -9.9988 -9.4327 -9.4314 -9.2170 -9.2170 -9.0869 -9.0846 -5.5912 -5.5721 -4.9643 -4.9465 -4.9169 -4.9137 -1.0979 -1.0978 -0.4652 -0.4641 -0.4591 -0.4580 -0.1314 -0.1296 -0.1100 -0.1093 0.9189 0.9202 0.9546 0.9557 1.5950 1.5952 4.3802 4.3810 6.4384 6.4661 6.6249 6.6528 6.6790 6.6801 k = 0.4712 0.2720 0.2983 ( 3825 PWs) bands (ev): -25.8060 -25.8060 -21.4466 -21.4466 -16.5607 -16.5554 -16.3162 -16.3102 -16.3014 -16.3012 -9.9913 -9.9901 -9.4325 -9.4310 -9.2166 -9.2166 -9.0882 -9.0854 -5.6051 -5.5831 -4.9606 -4.9415 -4.9116 -4.9066 -1.0963 -1.0962 -0.4724 -0.4709 -0.4647 -0.4632 -0.1274 -0.1252 -0.1036 -0.1026 0.9038 0.9055 0.9521 0.9534 1.5832 1.5834 4.4043 4.4053 6.4290 6.4600 6.6306 6.6624 6.6862 6.6881 k = 0.4663 0.2692 0.3140 ( 3826 PWs) bands (ev): -25.8060 -25.8060 -21.4461 -21.4461 -16.5635 -16.5575 -16.3172 -16.3102 -16.3019 -16.3016 -9.9814 -9.9800 -9.4323 -9.4306 -9.2163 -9.2162 -9.0897 -9.0864 -5.6205 -5.5959 -4.9561 -4.9362 -4.9056 -4.8983 -1.0945 -1.0944 -0.4807 -0.4789 -0.4707 -0.4689 -0.1237 -0.1210 -0.0960 -0.0947 0.8871 0.8890 0.9492 0.9507 1.5696 1.5699 4.4318 4.4329 6.4189 6.4523 6.6377 6.6728 6.6943 6.6974 k = 0.4615 0.2665 0.3297 ( 3822 PWs) bands (ev): -25.8060 -25.8060 -21.4455 -21.4455 -16.5665 -16.5598 -16.3181 -16.3102 -16.3025 -16.3020 -9.9702 -9.9685 -9.4321 -9.4301 -9.2158 -9.2158 -9.0913 -9.0877 -5.6371 -5.6103 -4.9509 -4.9309 -4.8989 -4.8893 -1.0924 -1.0923 -0.4899 -0.4879 -0.4769 -0.4748 -0.1204 -0.1174 -0.0874 -0.0859 0.8692 0.8714 0.9459 0.9476 1.5545 1.5548 4.4624 4.4635 6.4082 6.4435 6.6459 6.6841 6.7033 6.7078 k = 0.4567 0.2637 0.3454 ( 3819 PWs) bands (ev): -25.8059 -25.8059 -21.4448 -21.4448 -16.5699 -16.5625 -16.3190 -16.3103 -16.3031 -16.3024 -9.9578 -9.9560 -9.4318 -9.4296 -9.2153 -9.2153 -9.0931 -9.0890 -5.6547 -5.6261 -4.9452 -4.9253 -4.8916 -4.8798 -1.0901 -1.0900 -0.5000 -0.4978 -0.4832 -0.4809 -0.1179 -0.1146 -0.0779 -0.0763 0.8509 0.8533 0.9420 0.9440 1.5380 1.5385 4.4955 4.4967 6.3968 6.4335 6.6551 6.6960 6.7132 6.7192 k = 0.4519 0.2609 0.3611 ( 3819 PWs) bands (ev): -25.8059 -25.8059 -21.4441 -21.4440 -16.5734 -16.5655 -16.3200 -16.3104 -16.3038 -16.3029 -9.9443 -9.9423 -9.4315 -9.4291 -9.2148 -9.2147 -9.0951 -9.0906 -5.6731 -5.6430 -4.9390 -4.9195 -4.8839 -4.8699 -1.0876 -1.0874 -0.5108 -0.5085 -0.4895 -0.4870 -0.1163 -0.1128 -0.0678 -0.0662 0.8327 0.8353 0.9376 0.9398 1.5204 1.5210 4.5307 4.5318 6.3848 6.4225 6.6651 6.7081 6.7240 6.7316 k = 0.4471 0.2581 0.3768 ( 3821 PWs) bands (ev): -25.8059 -25.8059 -21.4433 -21.4433 -16.5772 -16.5688 -16.3209 -16.3105 -16.3045 -16.3034 -9.9299 -9.9277 -9.4311 -9.4285 -9.2142 -9.2141 -9.0973 -9.0924 -5.6921 -5.6607 -4.9326 -4.9134 -4.8758 -4.8598 -1.0849 -1.0847 -0.5223 -0.5199 -0.4957 -0.4931 -0.1158 -0.1121 -0.0573 -0.0556 0.8151 0.8179 0.9326 0.9350 1.5020 1.5027 4.5675 4.5686 6.3723 6.4107 6.6756 6.7203 6.7360 6.7447 k = 0.4423 0.2554 0.3925 ( 3827 PWs) bands (ev): -25.8059 -25.8059 -21.4425 -21.4424 -16.5811 -16.5722 -16.3219 -16.3107 -16.3052 -16.3039 -9.9147 -9.9124 -9.4308 -9.4280 -9.2136 -9.2135 -9.0996 -9.0943 -5.7114 -5.6790 -4.9258 -4.9070 -4.8675 -4.8498 -1.0820 -1.0818 -0.5343 -0.5319 -0.5017 -0.4990 -0.1166 -0.1127 -0.0465 -0.0449 0.7987 0.8017 0.9268 0.9295 1.4831 1.4839 4.6053 4.6063 6.3592 6.3981 6.6867 6.7322 6.7492 6.7585 k = 0.4375 0.2526 0.4082 ( 3831 PWs) bands (ev): -25.8058 -25.8058 -21.4416 -21.4416 -16.5851 -16.5758 -16.3227 -16.3110 -16.3059 -16.3043 -9.8989 -9.8964 -9.4304 -9.4274 -9.2130 -9.2129 -9.1021 -9.0965 -5.7309 -5.6977 -4.9188 -4.9005 -4.8591 -4.8400 -1.0789 -1.0787 -0.5469 -0.5444 -0.5075 -0.5046 -0.1188 -0.1148 -0.0357 -0.0341 0.7841 0.7872 0.9203 0.9233 1.4638 1.4648 4.6438 4.6447 6.3457 6.3848 6.6982 6.7438 6.7633 6.7728 k = 0.4327 0.2498 0.4240 ( 3827 PWs) bands (ev): -25.8058 -25.8058 -21.4407 -21.4407 -16.5892 -16.5796 -16.3236 -16.3112 -16.3066 -16.3048 -9.8826 -9.8799 -9.4299 -9.4268 -9.2123 -9.2121 -9.1048 -9.0988 -5.7504 -5.7167 -4.9117 -4.8938 -4.8507 -4.8304 -1.0757 -1.0755 -0.5599 -0.5574 -0.5128 -0.5098 -0.1225 -0.1184 -0.0250 -0.0235 0.7716 0.7749 0.9131 0.9164 1.4445 1.4457 4.6825 4.6832 6.3317 6.3710 6.7100 6.7554 6.7781 6.7876 k = 0.4279 0.2470 0.4397 ( 3828 PWs) bands (ev): -25.8058 -25.8058 -21.4399 -21.4399 -16.5933 -16.5834 -16.3244 -16.3115 -16.3073 -16.3053 -9.8660 -9.8631 -9.4295 -9.4262 -9.2117 -9.2114 -9.1076 -9.1012 -5.7697 -5.7355 -4.9046 -4.8869 -4.8425 -4.8213 -1.0724 -1.0721 -0.5733 -0.5708 -0.5177 -0.5146 -0.1277 -0.1235 -0.0146 -0.0131 0.7617 0.7651 0.9051 0.9086 1.4255 1.4268 4.7209 4.7214 6.3173 6.3566 6.7221 6.7668 6.7933 6.8025 k = 0.4231 0.2443 0.4554 ( 3832 PWs) bands (ev): -25.8057 -25.8057 -21.4390 -21.4390 -16.5973 -16.5873 -16.3251 -16.3118 -16.3080 -16.3058 -9.8492 -9.8462 -9.4290 -9.4256 -9.2110 -9.2107 -9.1106 -9.1038 -5.7885 -5.7541 -4.8974 -4.8799 -4.8344 -4.8125 -1.0689 -1.0686 -0.5871 -0.5847 -0.5220 -0.5188 -0.1343 -0.1301 -0.0047 -0.0032 0.7545 0.7580 0.8964 0.9002 1.4071 1.4085 4.7586 4.7588 6.3026 6.3417 6.7343 6.7782 6.8086 6.8175 k = 0.4183 0.2415 0.4711 ( 3834 PWs) bands (ev): -25.8057 -25.8057 -21.4381 -21.4381 -16.6013 -16.5912 -16.3258 -16.3122 -16.3086 -16.3063 -9.8325 -9.8293 -9.4286 -9.4251 -9.2103 -9.2099 -9.1136 -9.1066 -5.8068 -5.7723 -4.8902 -4.8730 -4.8266 -4.8044 -1.0653 -1.0650 -0.6012 -0.5988 -0.5257 -0.5225 -0.1423 -0.1380 0.0047 0.0061 0.7503 0.7539 0.8871 0.8910 1.3894 1.3910 4.7950 4.7951 6.2875 6.3264 6.7467 6.7897 6.8238 6.8323 k = 0.4135 0.2387 0.4868 ( 3826 PWs) bands (ev): -25.8057 -25.8057 -21.4373 -21.4373 -16.6052 -16.5950 -16.3263 -16.3125 -16.3092 -16.3068 -9.8160 -9.8127 -9.4282 -9.4246 -9.2095 -9.2092 -9.1168 -9.1095 -5.8243 -5.7899 -4.8832 -4.8661 -4.8192 -4.7967 -1.0616 -1.0612 -0.6155 -0.6133 -0.5287 -0.5254 -0.1513 -0.1470 0.0132 0.0145 0.7491 0.7527 0.8772 0.8813 1.3727 1.3744 4.8297 4.8300 6.2722 6.3107 6.7591 6.8011 6.8387 6.8469 k = 0.4087 0.2359 0.5025 ( 3827 PWs) bands (ev): -25.8056 -25.8056 -21.4365 -21.4365 -16.6089 -16.5986 -16.3269 -16.3129 -16.3097 -16.3073 -9.7999 -9.7965 -9.4278 -9.4241 -9.2089 -9.2084 -9.1201 -9.1125 -5.8409 -5.8066 -4.8764 -4.8593 -4.8122 -4.7898 -1.0578 -1.0574 -0.6301 -0.6280 -0.5310 -0.5277 -0.1612 -0.1570 0.0207 0.0220 0.7508 0.7544 0.8669 0.8712 1.3572 1.3590 4.8624 4.8631 6.2568 6.2949 6.7715 6.8124 6.8532 6.8610 k = 0.4038 0.2332 0.5182 ( 3827 PWs) bands (ev): -25.8056 -25.8056 -21.4357 -21.4357 -16.6124 -16.6021 -16.3273 -16.3134 -16.3102 -16.3077 -9.7844 -9.7809 -9.4275 -9.4237 -9.2082 -9.2077 -9.1234 -9.1155 -5.8564 -5.8224 -4.8698 -4.8526 -4.8057 -4.7835 -1.0539 -1.0535 -0.6448 -0.6428 -0.5325 -0.5291 -0.1717 -0.1675 0.0271 0.0283 0.7553 0.7589 0.8565 0.8609 1.3429 1.3448 4.8928 4.8938 6.2412 6.2788 6.7838 6.8235 6.8670 6.8745 k = 0.3990 0.2304 0.5339 ( 3829 PWs) bands (ev): -25.8056 -25.8056 -21.4350 -21.4350 -16.6156 -16.6053 -16.3277 -16.3138 -16.3105 -16.3081 -9.7697 -9.7661 -9.4273 -9.4234 -9.2076 -9.2070 -9.1268 -9.1187 -5.8707 -5.8370 -4.8635 -4.8463 -4.7998 -4.7779 -1.0498 -1.0494 -0.6595 -0.6576 -0.5331 -0.5297 -0.1824 -0.1783 0.0320 0.0332 0.7626 0.7661 0.8462 0.8506 1.3299 1.3320 4.9206 4.9219 6.2257 6.2627 6.7959 6.8344 6.8800 6.8873 k = 0.3942 0.2276 0.5496 ( 3829 PWs) bands (ev): -25.8056 -25.8056 -21.4344 -21.4344 -16.6185 -16.6083 -16.3280 -16.3143 -16.3109 -16.3085 -9.7559 -9.7523 -9.4271 -9.4232 -9.2070 -9.2063 -9.1303 -9.1219 -5.8836 -5.8504 -4.8576 -4.8402 -4.7944 -4.7730 -1.0456 -1.0452 -0.6741 -0.6724 -0.5328 -0.5294 -0.1932 -0.1892 0.0354 0.0366 0.7722 0.7757 0.8363 0.8407 1.3184 1.3205 4.9455 4.9472 6.2103 6.2466 6.8077 6.8449 6.8922 6.8991 k = 0.3894 0.2248 0.5653 ( 3832 PWs) bands (ev): -25.8056 -25.8056 -21.4338 -21.4338 -16.6210 -16.6110 -16.3282 -16.3147 -16.3111 -16.3089 -9.7433 -9.7396 -9.4271 -9.4231 -9.2064 -9.2058 -9.1337 -9.1252 -5.8950 -5.8623 -4.8521 -4.8346 -4.7896 -4.7689 -1.0413 -1.0409 -0.6885 -0.6870 -0.5316 -0.5282 -0.2037 -0.1999 0.0370 0.0381 0.7841 0.7873 0.8274 0.8316 1.3082 1.3103 4.9673 4.9692 6.1952 6.2306 6.8190 6.8549 6.9032 6.9100 k = 0.3846 0.2221 0.5810 ( 3831 PWs) bands (ev): -25.8055 -25.8055 -21.4333 -21.4333 -16.6231 -16.6132 -16.3284 -16.3152 -16.3113 -16.3092 -9.7319 -9.7283 -9.4273 -9.4232 -9.2060 -9.2052 -9.1371 -9.1284 -5.9047 -5.8726 -4.8472 -4.8293 -4.7855 -4.7656 -1.0367 -1.0363 -0.7026 -0.7012 -0.5294 -0.5260 -0.2137 -0.2101 0.0366 0.0377 0.7979 0.8003 0.8202 0.8236 1.2993 1.3014 4.9856 4.9878 6.1804 6.2149 6.8298 6.8644 6.9131 6.9197 k = 0.3798 0.2193 0.5967 ( 3829 PWs) bands (ev): -25.8055 -25.8055 -21.4330 -21.4329 -16.6248 -16.6150 -16.3285 -16.3156 -16.3114 -16.3095 -9.7221 -9.7184 -9.4277 -9.4234 -9.2056 -9.2048 -9.1403 -9.1315 -5.9127 -5.8812 -4.8428 -4.8247 -4.7820 -4.7631 -1.0319 -1.0315 -0.7162 -0.7150 -0.5262 -0.5228 -0.2231 -0.2197 0.0341 0.0353 0.8080 0.8117 0.8187 0.8214 1.2917 1.2938 5.0003 5.0028 6.1661 6.1996 6.8399 6.8731 6.9218 6.9281 k = 0.3750 0.2165 0.6124 ( 3851 PWs) bands (ev): -25.8055 -25.8055 -21.4327 -21.4327 -16.6259 -16.6164 -16.3285 -16.3160 -16.3115 -16.3097 -9.7138 -9.7102 -9.4282 -9.4239 -9.2053 -9.2045 -9.1435 -9.1347 -5.9188 -5.8880 -4.8390 -4.8206 -4.7792 -4.7614 -1.0269 -1.0264 -0.7292 -0.7282 -0.5220 -0.5186 -0.2316 -0.2284 0.0294 0.0306 0.8052 0.8105 0.8320 0.8364 1.2852 1.2874 5.0113 5.0139 6.1523 6.1848 6.8491 6.8810 6.9290 6.9351 k = 0.6250-0.0722 0.4082 ( 3851 PWs) bands (ev): -25.8055 -25.8055 -21.4327 -21.4327 -16.6260 -16.6165 -16.3286 -16.3160 -16.3116 -16.3096 -9.7138 -9.7102 -9.4283 -9.4239 -9.2053 -9.2045 -9.1435 -9.1347 -5.9189 -5.8880 -4.8390 -4.8205 -4.7792 -4.7615 -1.0269 -1.0264 -0.7292 -0.7282 -0.5221 -0.5186 -0.2316 -0.2284 0.0294 0.0306 0.8052 0.8106 0.8319 0.8363 1.2853 1.2875 5.0113 5.0139 6.1523 6.1847 6.8491 6.8809 6.9290 6.9351 k = 0.6167-0.0866 0.4082 ( 3839 PWs) bands (ev): -25.8055 -25.8055 -21.4323 -21.4323 -16.6274 -16.6183 -16.3285 -16.3166 -16.3117 -16.3100 -9.7011 -9.6977 -9.4295 -9.4250 -9.2048 -9.2040 -9.1490 -9.1401 -5.9272 -5.8977 -4.8332 -4.8142 -4.7750 -4.7594 -1.0172 -1.0167 -0.7507 -0.7500 -0.5138 -0.5104 -0.2464 -0.2435 0.0191 0.0204 0.7992 0.8040 0.8637 0.8678 1.2754 1.2775 5.0259 5.0287 6.1289 6.1593 6.8640 6.8935 6.9401 6.9458 k = 0.6083-0.1010 0.4082 ( 3847 PWs) bands (ev): -25.8055 -25.8055 -21.4319 -21.4319 -16.6286 -16.6198 -16.3285 -16.3173 -16.3118 -16.3104 -9.6889 -9.6857 -9.4312 -9.4266 -9.2044 -9.2036 -9.1548 -9.1459 -5.9345 -5.9065 -4.8278 -4.8084 -4.7711 -4.7575 -1.0066 -1.0062 -0.7713 -0.7708 -0.5056 -0.5022 -0.2624 -0.2599 0.0086 0.0100 0.7937 0.7982 0.8972 0.9010 1.2657 1.2677 5.0384 5.0413 6.1054 6.1337 6.8786 6.9058 6.9503 6.9556 k = 0.6000-0.1155 0.4082 ( 3841 PWs) bands (ev): -25.8055 -25.8055 -21.4316 -21.4316 -16.6294 -16.6212 -16.3283 -16.3179 -16.3119 -16.3107 -9.6770 -9.6740 -9.4333 -9.4285 -9.2040 -9.2031 -9.1606 -9.1518 -5.9408 -5.9144 -4.8227 -4.8031 -4.7673 -4.7558 -0.9953 -0.9948 -0.7908 -0.7905 -0.4974 -0.4940 -0.2793 -0.2771 -0.0020 -0.0006 0.7891 0.7933 0.9313 0.9350 1.2564 1.2584 5.0488 5.0518 6.0822 6.1085 6.8926 6.9174 6.9599 6.9648 k = 0.5917-0.1299 0.4082 ( 3845 PWs) bands (ev): -25.8055 -25.8055 -21.4314 -21.4314 -16.6301 -16.6223 -16.3282 -16.3186 -16.3120 -16.3110 -9.6655 -9.6628 -9.4357 -9.4308 -9.2036 -9.2027 -9.1665 -9.1578 -5.9461 -5.9214 -4.8180 -4.7983 -4.7638 -4.7543 -0.9834 -0.9829 -0.8092 -0.8091 -0.4892 -0.4860 -0.2967 -0.2949 -0.0126 -0.0112 0.7853 0.7892 0.9656 0.9690 1.2476 1.2494 5.0572 5.0603 6.0597 6.0839 6.9060 6.9284 6.9688 6.9732 k = 0.5833-0.1443 0.4082 ( 3835 PWs) bands (ev): -25.8055 -25.8055 -21.4312 -21.4312 -16.6305 -16.6233 -16.3280 -16.3192 -16.3121 -16.3113 -9.6543 -9.6519 -9.4385 -9.4335 -9.2033 -9.2023 -9.1722 -9.1637 -5.9506 -5.9277 -4.8136 -4.7942 -4.7605 -4.7529 -0.9712 -0.9706 -0.8264 -0.8263 -0.4813 -0.4781 -0.3144 -0.3128 -0.0231 -0.0216 0.7823 0.7859 0.9993 1.0025 1.2393 1.2410 5.0637 5.0668 6.0383 6.0604 6.9185 6.9386 6.9771 6.9810 k = 0.5750-0.1588 0.4082 ( 3825 PWs) bands (ev): -25.8055 -25.8055 -21.4310 -21.4310 -16.6307 -16.6241 -16.3278 -16.3198 -16.3121 -16.3116 -9.6436 -9.6415 -9.4416 -9.4366 -9.2029 -9.2019 -9.1778 -9.1695 -5.9542 -5.9333 -4.8096 -4.7907 -4.7574 -4.7515 -0.9588 -0.9581 -0.8424 -0.8421 -0.4735 -0.4704 -0.3319 -0.3307 -0.0333 -0.0319 0.7799 0.7832 1.0319 1.0349 1.2316 1.2331 5.0686 5.0716 6.0183 6.0383 6.9301 6.9478 6.9848 6.9882 k = 0.5667-0.1732 0.4082 ( 3825 PWs) bands (ev): -25.8055 -25.8055 -21.4309 -21.4308 -16.6308 -16.6248 -16.3275 -16.3204 -16.3122 -16.3118 -9.6333 -9.6316 -9.4450 -9.4401 -9.2027 -9.2015 -9.1830 -9.1750 -5.9571 -5.9382 -4.8059 -4.7879 -4.7546 -4.7502 -0.9464 -0.9457 -0.8569 -0.8564 -0.4661 -0.4631 -0.3490 -0.3480 -0.0431 -0.0417 0.7782 0.7811 1.0628 1.0655 1.2244 1.2259 5.0719 5.0748 6.0000 6.0178 6.9406 6.9560 6.9920 6.9947 k = 0.5583-0.1876 0.4082 ( 3831 PWs) bands (ev): -25.8055 -25.8055 -21.4307 -21.4307 -16.6308 -16.6255 -16.3272 -16.3210 -16.3123 -16.3120 -9.6236 -9.6222 -9.4486 -9.4439 -9.2025 -9.2012 -9.1877 -9.1802 -5.9593 -5.9425 -4.8024 -4.7857 -4.7521 -4.7490 -0.9345 -0.9336 -0.8699 -0.8691 -0.4592 -0.4563 -0.3652 -0.3645 -0.0523 -0.0510 0.7769 0.7795 1.0914 1.0939 1.2180 1.2192 5.0739 5.0766 5.9836 5.9992 6.9500 6.9631 6.9986 7.0007 k = 0.5500-0.2021 0.4082 ( 3842 PWs) bands (ev): -25.8055 -25.8055 -21.4307 -21.4307 -16.6307 -16.6260 -16.3269 -16.3215 -16.3124 -16.3122 -9.6145 -9.6135 -9.4524 -9.4479 -9.2024 -9.2009 -9.1920 -9.1849 -5.9609 -5.9464 -4.7992 -4.7841 -4.7499 -4.7478 -0.9234 -0.9221 -0.8813 -0.8802 -0.4529 -0.4502 -0.3802 -0.3798 -0.0608 -0.0596 0.7760 0.7783 1.1173 1.1195 1.2123 1.2134 5.0749 5.0773 5.9693 5.9827 6.9581 6.9690 7.0045 7.0060 k = 0.5417-0.2165 0.4082 ( 3844 PWs) bands (ev): -25.8056 -25.8056 -21.4306 -21.4306 -16.6304 -16.6265 -16.3266 -16.3221 -16.3124 -16.3123 -9.6062 -9.6055 -9.4561 -9.4520 -9.2023 -9.2007 -9.1956 -9.1891 -5.9619 -5.9497 -4.7963 -4.7832 -4.7480 -4.7466 -0.9136 -0.9116 -0.8910 -0.8892 -0.4475 -0.4448 -0.3936 -0.3935 -0.0684 -0.0673 0.7754 0.7773 1.1401 1.1420 1.2075 1.2083 5.0752 5.0772 5.9573 5.9684 6.9651 6.9738 7.0097 7.0107 k = 0.5333-0.2309 0.4082 ( 3848 PWs) bands (ev): -25.8056 -25.8056 -21.4305 -21.4305 -16.6302 -16.6270 -16.3262 -16.3226 -16.3125 -16.3124 -9.5989 -9.5984 -9.4595 -9.4560 -9.2024 -9.2005 -9.1984 -9.1925 -5.9625 -5.9526 -4.7936 -4.7828 -4.7464 -4.7456 -0.9070 -0.9029 -0.8986 -0.8945 -0.4431 -0.4406 -0.4051 -0.4048 -0.0748 -0.0739 0.7751 0.7767 1.1592 1.1609 1.2035 1.2041 5.0750 5.0767 5.9475 5.9565 6.9709 6.9776 7.0141 7.0147 k = 0.5250-0.2454 0.4082 ( 3848 PWs) bands (ev): -25.8056 -25.8056 -21.4305 -21.4305 -16.6298 -16.6275 -16.3258 -16.3231 -16.3125 -16.3125 -9.5928 -9.5925 -9.4625 -9.4597 -9.2026 -9.2012 -9.1998 -9.1952 -5.9626 -5.9551 -4.7912 -4.7829 -4.7452 -4.7447 -0.9078 -0.9058 -0.8943 -0.8923 -0.4402 -0.4379 -0.4138 -0.4133 -0.0800 -0.0793 0.7750 0.7762 1.1744 1.1758 1.2006 1.2008 5.0746 5.0758 5.9402 5.9469 6.9755 6.9803 7.0176 7.0179 k = 0.5167-0.2598 0.4082 ( 3848 PWs) bands (ev): -25.8056 -25.8056 -21.4305 -21.4305 -16.6295 -16.6279 -16.3254 -16.3236 -16.3126 -16.3125 -9.5881 -9.5880 -9.4647 -9.4628 -9.2030 -9.2026 -9.1997 -9.1971 -5.9622 -5.9573 -4.7891 -4.7834 -4.7443 -4.7441 -0.9111 -0.9103 -0.8885 -0.8878 -0.4390 -0.4373 -0.4191 -0.4185 -0.0838 -0.0833 0.7750 0.7758 1.1850 1.1863 1.1988 1.1989 5.0741 5.0750 5.9352 5.9397 6.9789 6.9821 7.0202 7.0203 k = 0.5083-0.2742 0.4082 ( 3844 PWs) bands (ev): -25.8056 -25.8056 -21.4305 -21.4305 -16.6291 -16.6283 -16.3250 -16.3241 -16.3126 -16.3126 -9.5852 -9.5852 -9.4660 -9.4650 -9.2035 -9.2034 -9.1994 -9.1983 -5.9615 -5.9590 -4.7872 -4.7844 -4.7438 -4.7437 -0.9134 -0.9130 -0.8849 -0.8846 -0.4391 -0.4382 -0.4212 -0.4208 -0.0861 -0.0858 0.7751 0.7755 1.1907 1.1915 1.1986 1.1988 5.0739 5.0744 5.9327 5.9349 6.9812 6.9828 7.0217 7.0217 k = 0.5000-0.2887 0.4082 ( 3860 PWs) bands (ev): -25.8056 -25.8056 -21.4305 -21.4305 -16.6287 -16.6287 -16.3246 -16.3246 -16.3126 -16.3126 -9.5842 -9.5842 -9.4661 -9.4661 -9.2037 -9.2037 -9.1990 -9.1990 -5.9605 -5.9605 -4.7856 -4.7856 -4.7436 -4.7436 -0.9141 -0.9141 -0.8836 -0.8836 -0.4391 -0.4391 -0.4215 -0.4215 -0.0867 -0.0867 0.7753 0.7753 1.1922 1.1922 1.1993 1.1993 5.0740 5.0740 5.9326 5.9326 6.9825 6.9825 7.0222 7.0222 Writing output data file KClO4.save init_run : 1.05s CPU 0.63s WALL ( 1 calls) electrons : 232.05s CPU 146.64s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.02s WALL ( 1 calls) potinit : 0.08s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 232.04s CPU 146.63s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.01s WALL ( 1 calls) newd : 0.20s CPU 0.12s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.37s WALL ( 284 calls) cegterg : 203.90s CPU 130.20s WALL ( 284 calls) Called by sum_band: Called by *egterg: h_psi : 150.97s CPU 88.73s WALL ( 4363 calls) s_psi : 6.03s CPU 3.60s WALL ( 4363 calls) g_psi : 0.32s CPU 0.17s WALL ( 3795 calls) cdiaghg : 52.16s CPU 38.10s WALL ( 4079 calls) cegterg:over : 7.50s CPU 4.98s WALL ( 3795 calls) cegterg:upda : 5.41s CPU 3.83s WALL ( 3795 calls) cegterg:last : 2.67s CPU 1.94s WALL ( 852 calls) cdiaghg:chol : 2.88s CPU 2.15s WALL ( 4079 calls) cdiaghg:inve : 2.00s CPU 1.41s WALL ( 4079 calls) cdiaghg:para : 2.90s CPU 2.20s WALL ( 8158 calls) Called by h_psi: h_psi:vloc : 135.95s CPU 79.28s WALL ( 4363 calls) h_psi:vnl : 14.79s CPU 9.29s WALL ( 4363 calls) add_vuspsi : 8.12s CPU 4.98s WALL ( 4363 calls) General routines calbec : 6.65s CPU 4.30s WALL ( 4363 calls) fft : 0.09s CPU 0.05s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 128.16s CPU 74.32s WALL ( 588192 calls) interpolate : 0.03s CPU 0.02s WALL ( 4 calls) davcio : 0.37s CPU 0.67s WALL ( 568 calls) Parallel routines fft_scatter : 48.68s CPU 30.42s WALL ( 588215 calls) PWSCF : 4m 5.88s CPU 2m53.75s WALL This run was terminated on: 15:45:10 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=