Program PWSCF v.5.4.0 starts on 11Feb2017 at 14:57:38 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: ./BaSO4.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 61 35 10 1885 822 128 Max 62 36 11 1888 840 132 Sum 2209 1273 367 67889 29939 4645 bravais-lattice index = 14 lattice parameter (alat) = 9.9082 a.u. unit-cell volume = 687.8124 (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)= 9.908205 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 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: 67889 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 29939 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 210, 48) NL pseudopotentials 0.20 Mb ( 105, 125) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1888) G-vector shells 0.00 Mb ( 477) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 210, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.18 Mb ( 125, 2, 48) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./BaSO4.save/charge-density.dat Starting wfc are 50 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.5 secs Computing kpt #: 2 total cpu time spent up to now is 5.2 secs Computing kpt #: 3 total cpu time spent up to now is 5.9 secs Computing kpt #: 4 total cpu time spent up to now is 6.6 secs Computing kpt #: 5 total cpu time spent up to now is 7.3 secs Computing kpt #: 6 total cpu time spent up to now is 8.0 secs Computing kpt #: 7 total cpu time spent up to now is 8.7 secs Computing kpt #: 8 total cpu time spent up to now is 9.4 secs Computing kpt #: 9 total cpu time spent up to now is 10.1 secs Computing kpt #: 10 total cpu time spent up to now is 10.8 secs Computing kpt #: 11 total cpu time spent up to now is 11.4 secs Computing kpt #: 12 total cpu time spent up to now is 12.1 secs Computing kpt #: 13 total cpu time spent up to now is 12.9 secs Computing kpt #: 14 total cpu time spent up to now is 13.7 secs Computing kpt #: 15 total cpu time spent up to now is 14.4 secs Computing kpt #: 16 total cpu time spent up to now is 15.1 secs Computing kpt #: 17 total cpu time spent up to now is 15.9 secs Computing kpt #: 18 total cpu time spent up to now is 16.7 secs Computing kpt #: 19 total cpu time spent up to now is 17.5 secs Computing kpt #: 20 total cpu time spent up to now is 18.4 secs Computing kpt #: 21 total cpu time spent up to now is 19.2 secs Computing kpt #: 22 total cpu time spent up to now is 20.0 secs Computing kpt #: 23 total cpu time spent up to now is 20.8 secs Computing kpt #: 24 total cpu time spent up to now is 21.7 secs Computing kpt #: 25 total cpu time spent up to now is 22.5 secs Computing kpt #: 26 total cpu time spent up to now is 23.4 secs Computing kpt #: 27 total cpu time spent up to now is 24.2 secs Computing kpt #: 28 total cpu time spent up to now is 25.0 secs Computing kpt #: 29 total cpu time spent up to now is 25.9 secs Computing kpt #: 30 total cpu time spent up to now is 26.8 secs Computing kpt #: 31 total cpu time spent up to now is 27.5 secs Computing kpt #: 32 total cpu time spent up to now is 28.4 secs Computing kpt #: 33 total cpu time spent up to now is 29.2 secs Computing kpt #: 34 total cpu time spent up to now is 30.0 secs Computing kpt #: 35 total cpu time spent up to now is 30.8 secs Computing kpt #: 36 total cpu time spent up to now is 31.6 secs Computing kpt #: 37 total cpu time spent up to now is 32.4 secs Computing kpt #: 38 total cpu time spent up to now is 33.2 secs Computing kpt #: 39 total cpu time spent up to now is 34.0 secs Computing kpt #: 40 total cpu time spent up to now is 34.7 secs Computing kpt #: 41 total cpu time spent up to now is 35.6 secs Computing kpt #: 42 total cpu time spent up to now is 36.3 secs Computing kpt #: 43 total cpu time spent up to now is 37.2 secs Computing kpt #: 44 total cpu time spent up to now is 37.9 secs Computing kpt #: 45 total cpu time spent up to now is 38.7 secs Computing kpt #: 46 total cpu time spent up to now is 39.5 secs Computing kpt #: 47 total cpu time spent up to now is 40.2 secs Computing kpt #: 48 total cpu time spent up to now is 41.0 secs Computing kpt #: 49 total cpu time spent up to now is 41.7 secs Computing kpt #: 50 total cpu time spent up to now is 42.5 secs Computing kpt #: 51 total cpu time spent up to now is 43.3 secs Computing kpt #: 52 total cpu time spent up to now is 44.2 secs Computing kpt #: 53 total cpu time spent up to now is 44.9 secs Computing kpt #: 54 total cpu time spent up to now is 45.8 secs Computing kpt #: 55 total cpu time spent up to now is 46.6 secs Computing kpt #: 56 total cpu time spent up to now is 47.5 secs Computing kpt #: 57 total cpu time spent up to now is 48.4 secs Computing kpt #: 58 total cpu time spent up to now is 49.3 secs Computing kpt #: 59 total cpu time spent up to now is 50.2 secs Computing kpt #: 60 total cpu time spent up to now is 51.1 secs Computing kpt #: 61 total cpu time spent up to now is 52.1 secs Computing kpt #: 62 total cpu time spent up to now is 53.0 secs Computing kpt #: 63 total cpu time spent up to now is 53.9 secs Computing kpt #: 64 total cpu time spent up to now is 54.8 secs Computing kpt #: 65 total cpu time spent up to now is 55.8 secs Computing kpt #: 66 total cpu time spent up to now is 56.7 secs Computing kpt #: 67 total cpu time spent up to now is 57.7 secs Computing kpt #: 68 total cpu time spent up to now is 58.6 secs Computing kpt #: 69 total cpu time spent up to now is 59.6 secs Computing kpt #: 70 total cpu time spent up to now is 60.5 secs Computing kpt #: 71 total cpu time spent up to now is 61.4 secs Computing kpt #: 72 total cpu time spent up to now is 62.3 secs Computing kpt #: 73 total cpu time spent up to now is 63.2 secs Computing kpt #: 74 total cpu time spent up to now is 64.2 secs Computing kpt #: 75 total cpu time spent up to now is 65.0 secs Computing kpt #: 76 total cpu time spent up to now is 66.0 secs Computing kpt #: 77 total cpu time spent up to now is 66.8 secs Computing kpt #: 78 total cpu time spent up to now is 67.7 secs Computing kpt #: 79 total cpu time spent up to now is 68.6 secs Computing kpt #: 80 total cpu time spent up to now is 69.5 secs Computing kpt #: 81 total cpu time spent up to now is 70.4 secs Computing kpt #: 82 total cpu time spent up to now is 71.2 secs Computing kpt #: 83 total cpu time spent up to now is 72.1 secs Computing kpt #: 84 total cpu time spent up to now is 73.0 secs Computing kpt #: 85 total cpu time spent up to now is 73.9 secs Computing kpt #: 86 total cpu time spent up to now is 74.8 secs Computing kpt #: 87 total cpu time spent up to now is 75.7 secs Computing kpt #: 88 total cpu time spent up to now is 76.6 secs Computing kpt #: 89 total cpu time spent up to now is 77.6 secs Computing kpt #: 90 total cpu time spent up to now is 78.5 secs Computing kpt #: 91 total cpu time spent up to now is 79.4 secs Computing kpt #: 92 total cpu time spent up to now is 80.4 secs Computing kpt #: 93 total cpu time spent up to now is 81.3 secs Computing kpt #: 94 total cpu time spent up to now is 82.3 secs Computing kpt #: 95 total cpu time spent up to now is 83.2 secs Computing kpt #: 96 total cpu time spent up to now is 84.1 secs Computing kpt #: 97 total cpu time spent up to now is 85.1 secs Computing kpt #: 98 total cpu time spent up to now is 86.0 secs Computing kpt #: 99 total cpu time spent up to now is 87.1 secs Computing kpt #: 100 total cpu time spent up to now is 88.2 secs Computing kpt #: 101 total cpu time spent up to now is 89.1 secs Computing kpt #: 102 total cpu time spent up to now is 90.0 secs Computing kpt #: 103 total cpu time spent up to now is 90.9 secs Computing kpt #: 104 total cpu time spent up to now is 91.7 secs Computing kpt #: 105 total cpu time spent up to now is 92.6 secs Computing kpt #: 106 total cpu time spent up to now is 93.4 secs Computing kpt #: 107 total cpu time spent up to now is 94.2 secs Computing kpt #: 108 total cpu time spent up to now is 95.0 secs Computing kpt #: 109 total cpu time spent up to now is 95.8 secs Computing kpt #: 110 total cpu time spent up to now is 96.6 secs Computing kpt #: 111 total cpu time spent up to now is 97.4 secs Computing kpt #: 112 total cpu time spent up to now is 98.1 secs Computing kpt #: 113 total cpu time spent up to now is 98.9 secs Computing kpt #: 114 total cpu time spent up to now is 99.6 secs Computing kpt #: 115 total cpu time spent up to now is 100.3 secs Computing kpt #: 116 total cpu time spent up to now is 101.1 secs Computing kpt #: 117 total cpu time spent up to now is 101.8 secs Computing kpt #: 118 total cpu time spent up to now is 102.5 secs Computing kpt #: 119 total cpu time spent up to now is 103.2 secs Computing kpt #: 120 total cpu time spent up to now is 103.9 secs Computing kpt #: 121 total cpu time spent up to now is 104.6 secs Computing kpt #: 122 total cpu time spent up to now is 105.3 secs Computing kpt #: 123 total cpu time spent up to now is 106.0 secs Computing kpt #: 124 total cpu time spent up to now is 106.7 secs Computing kpt #: 125 total cpu time spent up to now is 107.5 secs Computing kpt #: 126 total cpu time spent up to now is 108.1 secs Computing kpt #: 127 total cpu time spent up to now is 108.8 secs Computing kpt #: 128 total cpu time spent up to now is 109.5 secs Computing kpt #: 129 total cpu time spent up to now is 110.2 secs Computing kpt #: 130 total cpu time spent up to now is 111.0 secs Computing kpt #: 131 total cpu time spent up to now is 111.7 secs Computing kpt #: 132 total cpu time spent up to now is 112.4 secs Computing kpt #: 133 total cpu time spent up to now is 113.1 secs Computing kpt #: 134 total cpu time spent up to now is 113.9 secs Computing kpt #: 135 total cpu time spent up to now is 114.5 secs Computing kpt #: 136 total cpu time spent up to now is 115.3 secs Computing kpt #: 137 total cpu time spent up to now is 116.0 secs Computing kpt #: 138 total cpu time spent up to now is 116.7 secs Computing kpt #: 139 total cpu time spent up to now is 117.4 secs Computing kpt #: 140 total cpu time spent up to now is 118.1 secs Computing kpt #: 141 total cpu time spent up to now is 118.7 secs Computing kpt #: 142 total cpu time spent up to now is 119.4 secs Computing kpt #: 143 total cpu time spent up to now is 120.1 secs Computing kpt #: 144 total cpu time spent up to now is 120.9 secs Computing kpt #: 145 total cpu time spent up to now is 121.6 secs Computing kpt #: 146 total cpu time spent up to now is 122.3 secs Computing kpt #: 147 total cpu time spent up to now is 123.1 secs Computing kpt #: 148 total cpu time spent up to now is 123.9 secs Computing kpt #: 149 total cpu time spent up to now is 124.6 secs Computing kpt #: 150 total cpu time spent up to now is 125.4 secs Computing kpt #: 151 total cpu time spent up to now is 126.2 secs Computing kpt #: 152 total cpu time spent up to now is 127.0 secs Computing kpt #: 153 total cpu time spent up to now is 127.8 secs Computing kpt #: 154 total cpu time spent up to now is 128.6 secs Computing kpt #: 155 total cpu time spent up to now is 129.4 secs Computing kpt #: 156 total cpu time spent up to now is 130.2 secs Computing kpt #: 157 total cpu time spent up to now is 131.0 secs Computing kpt #: 158 total cpu time spent up to now is 131.9 secs Computing kpt #: 159 total cpu time spent up to now is 132.7 secs Computing kpt #: 160 total cpu time spent up to now is 133.6 secs Computing kpt #: 161 total cpu time spent up to now is 134.6 secs Computing kpt #: 162 total cpu time spent up to now is 135.5 secs Computing kpt #: 163 total cpu time spent up to now is 136.5 secs Computing kpt #: 164 total cpu time spent up to now is 137.5 secs Computing kpt #: 165 total cpu time spent up to now is 138.5 secs Computing kpt #: 166 total cpu time spent up to now is 139.5 secs Computing kpt #: 167 total cpu time spent up to now is 140.5 secs Computing kpt #: 168 total cpu time spent up to now is 141.5 secs Computing kpt #: 169 total cpu time spent up to now is 142.5 secs Computing kpt #: 170 total cpu time spent up to now is 143.5 secs Computing kpt #: 171 total cpu time spent up to now is 144.5 secs Computing kpt #: 172 total cpu time spent up to now is 145.4 secs Computing kpt #: 173 total cpu time spent up to now is 146.3 secs Computing kpt #: 174 total cpu time spent up to now is 147.3 secs Computing kpt #: 175 total cpu time spent up to now is 148.2 secs Computing kpt #: 176 total cpu time spent up to now is 149.1 secs Computing kpt #: 177 total cpu time spent up to now is 150.0 secs Computing kpt #: 178 total cpu time spent up to now is 150.9 secs Computing kpt #: 179 total cpu time spent up to now is 151.8 secs Computing kpt #: 180 total cpu time spent up to now is 152.7 secs Computing kpt #: 181 total cpu time spent up to now is 153.6 secs Computing kpt #: 182 total cpu time spent up to now is 154.5 secs Computing kpt #: 183 total cpu time spent up to now is 155.5 secs Computing kpt #: 184 total cpu time spent up to now is 156.3 secs Computing kpt #: 185 total cpu time spent up to now is 157.3 secs Computing kpt #: 186 total cpu time spent up to now is 158.3 secs Computing kpt #: 187 total cpu time spent up to now is 159.1 secs Computing kpt #: 188 total cpu time spent up to now is 160.0 secs Computing kpt #: 189 total cpu time spent up to now is 160.9 secs Computing kpt #: 190 total cpu time spent up to now is 161.8 secs Computing kpt #: 191 total cpu time spent up to now is 162.7 secs Computing kpt #: 192 total cpu time spent up to now is 163.7 secs Computing kpt #: 193 total cpu time spent up to now is 164.5 secs Computing kpt #: 194 total cpu time spent up to now is 165.5 secs Computing kpt #: 195 total cpu time spent up to now is 166.4 secs Computing kpt #: 196 total cpu time spent up to now is 167.3 secs Computing kpt #: 197 total cpu time spent up to now is 168.2 secs Computing kpt #: 198 total cpu time spent up to now is 169.1 secs Computing kpt #: 199 total cpu time spent up to now is 170.1 secs Computing kpt #: 200 total cpu time spent up to now is 171.0 secs Computing kpt #: 201 total cpu time spent up to now is 171.9 secs Computing kpt #: 202 total cpu time spent up to now is 172.8 secs Computing kpt #: 203 total cpu time spent up to now is 173.8 secs Computing kpt #: 204 total cpu time spent up to now is 174.7 secs Computing kpt #: 205 total cpu time spent up to now is 175.7 secs Computing kpt #: 206 total cpu time spent up to now is 176.6 secs Computing kpt #: 207 total cpu time spent up to now is 177.5 secs Computing kpt #: 208 total cpu time spent up to now is 178.4 secs Computing kpt #: 209 total cpu time spent up to now is 179.4 secs Computing kpt #: 210 total cpu time spent up to now is 180.3 secs Computing kpt #: 211 total cpu time spent up to now is 181.2 secs Computing kpt #: 212 total cpu time spent up to now is 182.1 secs Computing kpt #: 213 total cpu time spent up to now is 183.1 secs Computing kpt #: 214 total cpu time spent up to now is 184.0 secs Computing kpt #: 215 total cpu time spent up to now is 184.9 secs Computing kpt #: 216 total cpu time spent up to now is 185.9 secs Computing kpt #: 217 total cpu time spent up to now is 186.9 secs Computing kpt #: 218 total cpu time spent up to now is 187.8 secs Computing kpt #: 219 total cpu time spent up to now is 188.7 secs Computing kpt #: 220 total cpu time spent up to now is 189.6 secs Computing kpt #: 221 total cpu time spent up to now is 190.5 secs Computing kpt #: 222 total cpu time spent up to now is 191.5 secs Computing kpt #: 223 total cpu time spent up to now is 192.4 secs Computing kpt #: 224 total cpu time spent up to now is 193.4 secs Computing kpt #: 225 total cpu time spent up to now is 194.3 secs Computing kpt #: 226 total cpu time spent up to now is 195.3 secs Computing kpt #: 227 total cpu time spent up to now is 196.2 secs Computing kpt #: 228 total cpu time spent up to now is 197.1 secs Computing kpt #: 229 total cpu time spent up to now is 198.0 secs Computing kpt #: 230 total cpu time spent up to now is 198.9 secs Computing kpt #: 231 total cpu time spent up to now is 199.8 secs Computing kpt #: 232 total cpu time spent up to now is 200.6 secs Computing kpt #: 233 total cpu time spent up to now is 201.5 secs Computing kpt #: 234 total cpu time spent up to now is 202.3 secs Computing kpt #: 235 total cpu time spent up to now is 203.2 secs Computing kpt #: 236 total cpu time spent up to now is 204.1 secs Computing kpt #: 237 total cpu time spent up to now is 205.1 secs Computing kpt #: 238 total cpu time spent up to now is 206.1 secs Computing kpt #: 239 total cpu time spent up to now is 207.1 secs Computing kpt #: 240 total cpu time spent up to now is 208.2 secs Computing kpt #: 241 total cpu time spent up to now is 209.2 secs Computing kpt #: 242 total cpu time spent up to now is 210.2 secs Computing kpt #: 243 total cpu time spent up to now is 211.2 secs Computing kpt #: 244 total cpu time spent up to now is 212.2 secs Computing kpt #: 245 total cpu time spent up to now is 213.2 secs Computing kpt #: 246 total cpu time spent up to now is 214.1 secs Computing kpt #: 247 total cpu time spent up to now is 215.1 secs Computing kpt #: 248 total cpu time spent up to now is 216.0 secs Computing kpt #: 249 total cpu time spent up to now is 216.9 secs Computing kpt #: 250 total cpu time spent up to now is 217.8 secs Computing kpt #: 251 total cpu time spent up to now is 218.6 secs Computing kpt #: 252 total cpu time spent up to now is 219.5 secs Computing kpt #: 253 total cpu time spent up to now is 220.5 secs Computing kpt #: 254 total cpu time spent up to now is 221.3 secs Computing kpt #: 255 total cpu time spent up to now is 222.3 secs Computing kpt #: 256 total cpu time spent up to now is 223.1 secs Computing kpt #: 257 total cpu time spent up to now is 224.0 secs Computing kpt #: 258 total cpu time spent up to now is 224.9 secs Computing kpt #: 259 total cpu time spent up to now is 225.9 secs Computing kpt #: 260 total cpu time spent up to now is 226.8 secs Computing kpt #: 261 total cpu time spent up to now is 227.8 secs Computing kpt #: 262 total cpu time spent up to now is 228.7 secs Computing kpt #: 263 total cpu time spent up to now is 229.6 secs Computing kpt #: 264 total cpu time spent up to now is 230.5 secs Computing kpt #: 265 total cpu time spent up to now is 231.4 secs Computing kpt #: 266 total cpu time spent up to now is 232.3 secs Computing kpt #: 267 total cpu time spent up to now is 233.2 secs Computing kpt #: 268 total cpu time spent up to now is 234.1 secs Computing kpt #: 269 total cpu time spent up to now is 235.0 secs Computing kpt #: 270 total cpu time spent up to now is 235.8 secs Computing kpt #: 271 total cpu time spent up to now is 236.7 secs Computing kpt #: 272 total cpu time spent up to now is 237.6 secs Computing kpt #: 273 total cpu time spent up to now is 238.5 secs Computing kpt #: 274 total cpu time spent up to now is 239.4 secs Computing kpt #: 275 total cpu time spent up to now is 240.2 secs Computing kpt #: 276 total cpu time spent up to now is 241.1 secs Computing kpt #: 277 total cpu time spent up to now is 241.8 secs Computing kpt #: 278 total cpu time spent up to now is 242.6 secs Computing kpt #: 279 total cpu time spent up to now is 243.3 secs Computing kpt #: 280 total cpu time spent up to now is 244.1 secs Computing kpt #: 281 total cpu time spent up to now is 245.0 secs Computing kpt #: 282 total cpu time spent up to now is 245.7 secs Computing kpt #: 283 total cpu time spent up to now is 246.4 secs Computing kpt #: 284 total cpu time spent up to now is 247.2 secs ethr = 2.50E-08, avg # of iterations = 38.2 total cpu time spent up to now is 247.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3719 PWs) bands (ev): -21.3563 -21.3563 -18.3999 -18.3999 -14.0083 -14.0083 -13.9894 -13.9894 -13.9894 -13.9894 -7.8769 -7.8769 -5.8307 -5.8307 -5.8307 -5.8307 -4.0227 -4.0227 -1.1688 -1.1688 -1.1228 -1.1228 -1.1228 -1.1228 1.2993 1.2993 1.2993 1.2993 2.7338 2.7338 2.7885 2.7885 2.7885 2.7885 4.5397 4.5397 4.5585 4.5585 4.5585 4.5585 9.0469 9.0469 10.7745 10.7745 10.7745 10.7745 10.8523 10.8523 k = 0.0116-0.0067 0.0095 ( 3719 PWs) bands (ev): -21.3563 -21.3563 -18.3999 -18.3999 -14.0083 -14.0083 -13.9895 -13.9895 -13.9894 -13.9894 -7.8770 -7.8770 -5.8311 -5.8311 -5.8308 -5.8308 -4.0213 -4.0213 -1.1686 -1.1686 -1.1230 -1.1230 -1.1222 -1.1222 1.2998 1.2998 1.3002 1.3002 2.7328 2.7328 2.7870 2.7870 2.7881 2.7881 4.5389 4.5389 4.5577 4.5577 4.5577 4.5577 9.0495 9.0495 10.7744 10.7744 10.7758 10.7758 10.8529 10.8529 k = 0.0233-0.0134 0.0190 ( 3727 PWs) bands (ev): -21.3562 -21.3562 -18.3999 -18.3999 -14.0086 -14.0086 -13.9899 -13.9899 -13.9895 -13.9895 -7.8772 -7.8772 -5.8321 -5.8321 -5.8308 -5.8308 -4.0172 -4.0172 -1.1679 -1.1679 -1.1235 -1.1235 -1.1203 -1.1203 1.3013 1.3013 1.3028 1.3028 2.7297 2.7297 2.7825 2.7825 2.7867 2.7867 4.5364 4.5364 4.5552 4.5552 4.5554 4.5554 9.0573 9.0573 10.7747 10.7747 10.7789 10.7789 10.8548 10.8548 k = 0.0349-0.0201 0.0285 ( 3723 PWs) bands (ev): -21.3560 -21.3560 -18.3999 -18.3999 -14.0090 -14.0090 -13.9905 -13.9905 -13.9897 -13.9897 -7.8776 -7.8776 -5.8338 -5.8338 -5.8309 -5.8309 -4.0103 -4.0103 -1.1671 -1.1671 -1.1241 -1.1241 -1.1171 -1.1171 1.3038 1.3038 1.3071 1.3071 2.7241 2.7241 2.7755 2.7755 2.7844 2.7844 4.5325 4.5325 4.5511 4.5511 4.5515 4.5515 9.0702 9.0702 10.7752 10.7752 10.7839 10.7839 10.8581 10.8581 k = 0.0465-0.0269 0.0380 ( 3731 PWs) bands (ev): -21.3558 -21.3558 -18.3999 -18.3999 -14.0095 -14.0095 -13.9913 -13.9913 -13.9899 -13.9899 -7.8781 -7.8781 -5.8361 -5.8361 -5.8311 -5.8311 -4.0007 -4.0007 -1.1668 -1.1668 -1.1240 -1.1240 -1.1128 -1.1128 1.3072 1.3072 1.3130 1.3130 2.7153 2.7153 2.7667 2.7667 2.7811 2.7811 4.5269 4.5269 4.5454 4.5454 4.5461 4.5461 9.0881 9.0881 10.7756 10.7756 10.7909 10.7909 10.8630 10.8630 k = 0.0581-0.0336 0.0475 ( 3739 PWs) bands (ev): -21.3554 -21.3554 -18.3999 -18.3999 -14.0103 -14.0103 -13.9923 -13.9923 -13.9901 -13.9901 -7.8787 -7.8787 -5.8389 -5.8389 -5.8313 -5.8313 -3.9885 -3.9885 -1.1677 -1.1677 -1.1227 -1.1227 -1.1072 -1.1072 1.3116 1.3116 1.3205 1.3205 2.7026 2.7026 2.7571 2.7571 2.7770 2.7770 4.5199 4.5199 4.5383 4.5383 4.5391 4.5391 9.1107 9.1107 10.7759 10.7759 10.7997 10.7997 10.8698 10.8698 k = 0.0698-0.0403 0.0570 ( 3739 PWs) bands (ev): -21.3550 -21.3550 -18.3999 -18.3999 -14.0113 -14.0113 -13.9935 -13.9935 -13.9904 -13.9904 -7.8794 -7.8794 -5.8423 -5.8423 -5.8315 -5.8315 -3.9739 -3.9739 -1.1704 -1.1704 -1.1194 -1.1194 -1.1004 -1.1004 1.3170 1.3170 1.3295 1.3295 2.6854 2.6854 2.7475 2.7475 2.7719 2.7719 4.5115 4.5115 4.5297 4.5297 4.5308 4.5308 9.1378 9.1378 10.7760 10.7760 10.8103 10.8103 10.8785 10.8785 k = 0.0814-0.0470 0.0665 ( 3735 PWs) bands (ev): -21.3546 -21.3546 -18.3998 -18.3998 -14.0125 -14.0125 -13.9949 -13.9949 -13.9908 -13.9908 -7.8802 -7.8802 -5.8459 -5.8459 -5.8317 -5.8317 -3.9569 -3.9569 -1.1751 -1.1751 -1.1140 -1.1140 -1.0925 -1.0925 1.3233 1.3233 1.3398 1.3398 2.6635 2.6635 2.7380 2.7380 2.7659 2.7659 4.5017 4.5017 4.5198 4.5198 4.5211 4.5211 9.1691 9.1691 10.7761 10.7761 10.8225 10.8225 10.8892 10.8892 k = 0.0930-0.0537 0.0760 ( 3735 PWs) bands (ev): -21.3541 -21.3541 -18.3997 -18.3997 -14.0141 -14.0141 -13.9963 -13.9963 -13.9912 -13.9912 -7.8811 -7.8811 -5.8499 -5.8499 -5.8320 -5.8320 -3.9377 -3.9377 -1.1816 -1.1816 -1.1067 -1.1067 -1.0835 -1.0835 1.3305 1.3305 1.3514 1.3514 2.6375 2.6375 2.7285 2.7285 2.7591 2.7591 4.4907 4.4907 4.5087 4.5087 4.5100 4.5100 9.2041 9.2041 10.7763 10.7763 10.8363 10.8363 10.9018 10.9018 k = 0.1047-0.0604 0.0854 ( 3743 PWs) bands (ev): -21.3535 -21.3535 -18.3996 -18.3996 -14.0160 -14.0160 -13.9978 -13.9978 -13.9917 -13.9917 -7.8820 -7.8820 -5.8541 -5.8541 -5.8323 -5.8323 -3.9165 -3.9165 -1.1896 -1.1896 -1.0976 -1.0976 -1.0734 -1.0734 1.3386 1.3386 1.3640 1.3640 2.6077 2.6077 2.7188 2.7188 2.7513 2.7513 4.4785 4.4785 4.4966 4.4966 4.4977 4.4977 9.2423 9.2423 10.7771 10.7771 10.8515 10.8515 10.9161 10.9161 k = 0.1163-0.0671 0.0949 ( 3747 PWs) bands (ev): -21.3529 -21.3529 -18.3995 -18.3995 -14.0183 -14.0183 -13.9992 -13.9992 -13.9922 -13.9922 -7.8830 -7.8830 -5.8583 -5.8583 -5.8326 -5.8326 -3.8934 -3.8934 -1.1990 -1.1990 -1.0871 -1.0871 -1.0623 -1.0623 1.3476 1.3476 1.3776 1.3776 2.5748 2.5748 2.7087 2.7087 2.7427 2.7427 4.4654 4.4654 4.4836 4.4836 4.4842 4.4842 9.2833 9.2833 10.7787 10.7787 10.8681 10.8681 10.9320 10.9320 k = 0.1279-0.0738 0.1044 ( 3747 PWs) bands (ev): -21.3522 -21.3522 -18.3993 -18.3993 -14.0210 -14.0210 -14.0006 -14.0006 -13.9928 -13.9928 -7.8839 -7.8839 -5.8625 -5.8625 -5.8329 -5.8329 -3.8686 -3.8686 -1.2094 -1.2094 -1.0753 -1.0753 -1.0503 -1.0503 1.3574 1.3574 1.3919 1.3919 2.5391 2.5391 2.6980 2.6980 2.7333 2.7333 4.4513 4.4513 4.4696 4.4696 4.4698 4.4698 9.3265 9.3265 10.7816 10.7816 10.8858 10.8858 10.9494 10.9494 k = 0.1395-0.0806 0.1139 ( 3739 PWs) bands (ev): -21.3515 -21.3515 -18.3991 -18.3991 -14.0242 -14.0242 -14.0020 -14.0020 -13.9934 -13.9934 -7.8848 -7.8848 -5.8666 -5.8666 -5.8333 -5.8333 -3.8422 -3.8422 -1.2209 -1.2209 -1.0625 -1.0625 -1.0374 -1.0374 1.3680 1.3680 1.4068 1.4068 2.5010 2.5010 2.6867 2.6867 2.7230 2.7230 4.4363 4.4363 4.4541 4.4541 4.4553 4.4553 9.3710 9.3710 10.7864 10.7864 10.9045 10.9045 10.9681 10.9681 k = 0.1512-0.0873 0.1234 ( 3735 PWs) bands (ev): -21.3507 -21.3507 -18.3989 -18.3989 -14.0278 -14.0278 -14.0033 -14.0033 -13.9940 -13.9940 -7.8857 -7.8857 -5.8706 -5.8706 -5.8336 -5.8336 -3.8145 -3.8145 -1.2332 -1.2332 -1.0486 -1.0486 -1.0237 -1.0237 1.3795 1.3795 1.4221 1.4221 2.4609 2.4609 2.6746 2.6746 2.7120 2.7120 4.4206 4.4206 4.4379 4.4379 4.4404 4.4404 9.4162 9.4162 10.7934 10.7934 10.9241 10.9241 10.9879 10.9879 k = 0.1628-0.0940 0.1329 ( 3731 PWs) bands (ev): -21.3499 -21.3499 -18.3986 -18.3986 -14.0319 -14.0319 -14.0045 -14.0045 -13.9947 -13.9947 -7.8864 -7.8864 -5.8742 -5.8742 -5.8339 -5.8339 -3.7856 -3.7856 -1.2463 -1.2463 -1.0339 -1.0339 -1.0093 -1.0093 1.3917 1.3917 1.4376 1.4376 2.4192 2.4192 2.6619 2.6619 2.7002 2.7002 4.4040 4.4040 4.4210 4.4210 4.4251 4.4251 9.4614 9.4614 10.8031 10.8031 10.9444 10.9444 11.0086 11.0086 k = 0.1744-0.1007 0.1424 ( 3731 PWs) bands (ev): -21.3491 -21.3491 -18.3982 -18.3982 -14.0363 -14.0363 -14.0057 -14.0057 -13.9954 -13.9954 -7.8871 -7.8871 -5.8775 -5.8775 -5.8342 -5.8342 -3.7556 -3.7556 -1.2601 -1.2601 -1.0185 -1.0185 -0.9942 -0.9942 1.4045 1.4045 1.4532 1.4532 2.3762 2.3762 2.6486 2.6486 2.6877 2.6877 4.3865 4.3865 4.4040 4.4040 4.4096 4.4096 9.5056 9.5056 10.8160 10.8160 10.9655 10.9655 11.0302 11.0302 k = 0.1860-0.1074 0.1519 ( 3723 PWs) bands (ev): -21.3482 -21.3482 -18.3978 -18.3978 -14.0412 -14.0412 -14.0068 -14.0068 -13.9962 -13.9962 -7.8877 -7.8877 -5.8804 -5.8804 -5.8345 -5.8345 -3.7248 -3.7248 -1.2745 -1.2745 -1.0024 -1.0024 -0.9786 -0.9786 1.4181 1.4181 1.4685 1.4685 2.3324 2.3324 2.6346 2.6346 2.6746 2.6746 4.3680 4.3680 4.3870 4.3870 4.3940 4.3940 9.5481 9.5481 10.8322 10.8322 10.9870 10.9870 11.0525 11.0525 k = 0.1977-0.1141 0.1614 ( 3723 PWs) bands (ev): -21.3474 -21.3474 -18.3973 -18.3973 -14.0464 -14.0464 -14.0079 -14.0079 -13.9969 -13.9969 -7.8882 -7.8882 -5.8828 -5.8828 -5.8347 -5.8347 -3.6932 -3.6932 -1.2896 -1.2896 -0.9857 -0.9857 -0.9625 -0.9625 1.4322 1.4322 1.4834 1.4834 2.2882 2.2882 2.6200 2.6200 2.6609 2.6609 4.3484 4.3484 4.3703 4.3703 4.3785 4.3785 9.5882 9.5882 10.8517 10.8517 11.0091 11.0091 11.0753 11.0753 k = 0.2093-0.1208 0.1709 ( 3715 PWs) bands (ev): -21.3465 -21.3465 -18.3967 -18.3967 -14.0519 -14.0519 -14.0089 -14.0089 -13.9977 -13.9977 -7.8885 -7.8885 -5.8847 -5.8847 -5.8350 -5.8350 -3.6610 -3.6610 -1.3052 -1.3052 -0.9686 -0.9686 -0.9459 -0.9459 1.4469 1.4469 1.4978 1.4978 2.2438 2.2438 2.6048 2.6048 2.6466 2.6466 4.3277 4.3277 4.3542 4.3542 4.3631 4.3631 9.6253 9.6253 10.8740 10.8740 11.0316 11.0316 11.0985 11.0985 k = 0.2209-0.1276 0.1804 ( 3735 PWs) bands (ev): -21.3456 -21.3456 -18.3961 -18.3961 -14.0576 -14.0576 -14.0100 -14.0100 -13.9985 -13.9985 -7.8887 -7.8887 -5.8861 -5.8861 -5.8352 -5.8352 -3.6283 -3.6283 -1.3214 -1.3214 -0.9512 -0.9512 -0.9291 -0.9291 1.4621 1.4621 1.5112 1.5112 2.1997 2.1997 2.5892 2.5892 2.6319 2.6319 4.3062 4.3062 4.3386 4.3386 4.3480 4.3480 9.6589 9.6589 10.8984 10.8984 11.0545 11.0545 11.1220 11.1220 k = 0.2326-0.1343 0.1899 ( 3735 PWs) bands (ev): -21.3447 -21.3447 -18.3954 -18.3954 -14.0637 -14.0637 -14.0110 -14.0110 -13.9993 -13.9993 -7.8887 -7.8887 -5.8870 -5.8870 -5.8354 -5.8354 -3.5953 -3.5953 -1.3382 -1.3382 -0.9335 -0.9335 -0.9120 -0.9120 1.4777 1.4777 1.5236 1.5236 2.1563 2.1563 2.5732 2.5732 2.6168 2.6168 4.2840 4.2840 4.3235 4.3235 4.3333 4.3333 9.6888 9.6888 10.9234 10.9234 11.0779 11.0779 11.1457 11.1457 k = 0.2442-0.1410 0.1994 ( 3727 PWs) bands (ev): -21.3439 -21.3439 -18.3946 -18.3946 -14.0699 -14.0699 -14.0120 -14.0120 -14.0001 -14.0001 -7.8885 -7.8885 -5.8873 -5.8873 -5.8355 -5.8355 -3.5621 -3.5621 -1.3554 -1.3554 -0.9156 -0.9156 -0.8948 -0.8948 1.4937 1.4937 1.5346 1.5346 2.1141 2.1141 2.5568 2.5568 2.6015 2.6015 4.2613 4.2613 4.3090 4.3090 4.3190 4.3190 9.7150 9.7150 10.9470 10.9470 11.1018 11.1018 11.1694 11.1694 k = 0.2558-0.1477 0.2089 ( 3727 PWs) bands (ev): -21.3430 -21.3430 -18.3938 -18.3938 -14.0764 -14.0764 -14.0130 -14.0130 -14.0009 -14.0009 -7.8882 -7.8882 -5.8870 -5.8870 -5.8356 -5.8356 -3.5288 -3.5288 -1.3731 -1.3731 -0.8977 -0.8977 -0.8775 -0.8775 1.5100 1.5100 1.5440 1.5440 2.0736 2.0736 2.5403 2.5403 2.5859 2.5859 4.2381 4.2381 4.2952 4.2952 4.3052 4.3052 9.7378 9.7378 10.9671 10.9671 11.1264 11.1264 11.1929 11.1929 k = 0.2674-0.1544 0.2184 ( 3743 PWs) bands (ev): -21.3421 -21.3421 -18.3929 -18.3929 -14.0830 -14.0830 -14.0139 -14.0139 -14.0017 -14.0017 -7.8877 -7.8877 -5.8863 -5.8863 -5.8357 -5.8357 -3.4956 -3.4956 -1.3913 -1.3913 -0.8799 -0.8799 -0.8603 -0.8603 1.5265 1.5265 1.5514 1.5514 2.0351 2.0351 2.5236 2.5236 2.5702 2.5702 4.2147 4.2147 4.2819 4.2819 4.2920 4.2920 9.7574 9.7574 10.9815 10.9815 11.1513 11.1513 11.2160 11.2160 k = 0.2791-0.1611 0.2279 ( 3731 PWs) bands (ev): -21.3413 -21.3413 -18.3920 -18.3920 -14.0896 -14.0896 -14.0149 -14.0149 -14.0025 -14.0025 -7.8871 -7.8871 -5.8850 -5.8850 -5.8357 -5.8357 -3.4625 -3.4625 -1.4099 -1.4099 -0.8623 -0.8623 -0.8432 -0.8432 1.5432 1.5432 1.5566 1.5566 1.9992 1.9992 2.5068 2.5068 2.5545 2.5545 4.1912 4.1912 4.2694 4.2694 4.2794 4.2794 9.7743 9.7743 10.9886 10.9886 11.1763 11.1763 11.2387 11.2387 k = 0.2907-0.1678 0.2374 ( 3731 PWs) bands (ev): -21.3405 -21.3405 -18.3910 -18.3910 -14.0964 -14.0964 -14.0158 -14.0158 -14.0033 -14.0033 -7.8863 -7.8863 -5.8833 -5.8833 -5.8357 -5.8357 -3.4296 -3.4296 -1.4289 -1.4289 -0.8448 -0.8448 -0.8263 -0.8263 1.5589 1.5589 1.5601 1.5601 1.9664 1.9664 2.4902 2.4902 2.5389 2.5389 4.1678 4.1678 4.2576 4.2576 4.2675 4.2675 9.7892 9.7892 10.9878 10.9878 11.2009 11.2009 11.2609 11.2609 k = 0.3023-0.1745 0.2468 ( 3731 PWs) bands (ev): -21.3397 -21.3397 -18.3900 -18.3900 -14.1031 -14.1031 -14.0167 -14.0167 -14.0040 -14.0040 -7.8855 -7.8855 -5.8811 -5.8811 -5.8357 -5.8357 -3.3971 -3.3971 -1.4482 -1.4482 -0.8278 -0.8278 -0.8098 -0.8098 1.5589 1.5589 1.5766 1.5766 1.9371 1.9371 2.4736 2.4736 2.5234 2.5234 4.1444 4.1444 4.2464 4.2464 4.2562 4.2562 9.8024 9.8024 10.9791 10.9791 11.2248 11.2248 11.2827 11.2827 k = 0.3140-0.1813 0.2563 ( 3731 PWs) bands (ev): -21.3389 -21.3389 -18.3890 -18.3890 -14.1098 -14.1098 -14.0175 -14.0175 -14.0048 -14.0048 -7.8845 -7.8845 -5.8786 -5.8786 -5.8356 -5.8356 -3.3651 -3.3651 -1.4679 -1.4679 -0.8112 -0.8112 -0.7936 -0.7936 1.5556 1.5556 1.5931 1.5931 1.9116 1.9116 2.4574 2.4574 2.5082 2.5082 4.1214 4.1214 4.2360 4.2360 4.2456 4.2456 9.8146 9.8146 10.9631 10.9631 11.2478 11.2478 11.3041 11.3041 k = 0.3256-0.1880 0.2658 ( 3723 PWs) bands (ev): -21.3382 -21.3382 -18.3879 -18.3879 -14.1164 -14.1164 -14.0183 -14.0183 -14.0055 -14.0055 -7.8834 -7.8834 -5.8758 -5.8758 -5.8355 -5.8355 -3.3337 -3.3337 -1.4877 -1.4877 -0.7952 -0.7952 -0.7779 -0.7779 1.5493 1.5493 1.6094 1.6094 1.8902 1.8902 2.4415 2.4415 2.4934 2.4934 4.0988 4.0988 4.2263 4.2263 4.2357 4.2357 9.8262 9.8262 10.9409 10.9409 11.2699 11.2699 11.3251 11.3251 k = 0.3372-0.1947 0.2753 ( 3719 PWs) bands (ev): -21.3375 -21.3375 -18.3868 -18.3868 -14.1229 -14.1229 -14.0191 -14.0191 -14.0062 -14.0062 -7.8822 -7.8822 -5.8727 -5.8727 -5.8354 -5.8354 -3.3030 -3.3030 -1.5077 -1.5077 -0.7798 -0.7798 -0.7627 -0.7627 1.5402 1.5402 1.6254 1.6254 1.8727 1.8727 2.4261 2.4261 2.4791 2.4791 4.0768 4.0768 4.2174 4.2174 4.2266 4.2266 9.8377 9.8377 10.9137 10.9137 11.2910 11.2910 11.3456 11.3456 k = 0.3488-0.2014 0.2848 ( 3743 PWs) bands (ev): -21.3369 -21.3369 -18.3858 -18.3858 -14.1292 -14.1292 -14.0199 -14.0199 -14.0069 -14.0069 -7.8810 -7.8810 -5.8694 -5.8694 -5.8353 -5.8353 -3.2732 -3.2732 -1.5277 -1.5277 -0.7651 -0.7651 -0.7482 -0.7482 1.5287 1.5287 1.6409 1.6409 1.8588 1.8588 2.4113 2.4113 2.4653 2.4653 4.0554 4.0554 4.2091 4.2091 4.2181 4.2181 9.8494 9.8494 10.8825 10.8825 11.3112 11.3112 11.3657 11.3657 k = 0.3605-0.2081 0.2943 ( 3740 PWs) bands (ev): -21.3363 -21.3363 -18.3847 -18.3847 -14.1353 -14.1353 -14.0206 -14.0206 -14.0075 -14.0075 -7.8798 -7.8798 -5.8660 -5.8660 -5.8351 -5.8351 -3.2445 -3.2445 -1.5476 -1.5476 -0.7512 -0.7512 -0.7344 -0.7344 1.5155 1.5155 1.6559 1.6559 1.8480 1.8480 2.3971 2.3971 2.4522 2.4522 4.0349 4.0349 4.2016 4.2016 4.2104 4.2104 9.8616 9.8616 10.8484 10.8484 11.3305 11.3305 11.3850 11.3850 k = 0.3721-0.2148 0.3038 ( 3748 PWs) bands (ev): -21.3357 -21.3357 -18.3837 -18.3837 -14.1411 -14.1411 -14.0213 -14.0213 -14.0081 -14.0081 -7.8785 -7.8785 -5.8625 -5.8625 -5.8350 -5.8350 -3.2168 -3.2168 -1.5672 -1.5672 -0.7382 -0.7382 -0.7214 -0.7214 1.5011 1.5011 1.6703 1.6703 1.8399 1.8399 2.3837 2.3837 2.4398 2.4398 4.0154 4.0154 4.1947 4.1947 4.2033 4.2033 9.8744 9.8744 10.8123 10.8123 11.3487 11.3487 11.4035 11.4035 k = 0.3837-0.2215 0.3133 ( 3744 PWs) bands (ev): -21.3352 -21.3352 -18.3827 -18.3827 -14.1466 -14.1466 -14.0219 -14.0219 -14.0087 -14.0087 -7.8773 -7.8773 -5.8590 -5.8590 -5.8348 -5.8348 -3.1906 -3.1906 -1.5863 -1.5863 -0.7261 -0.7261 -0.7092 -0.7092 1.4864 1.4864 1.6838 1.6838 1.8338 1.8338 2.3712 2.3712 2.4282 2.4282 3.9970 3.9970 4.1886 4.1886 4.1969 4.1969 9.8881 9.8881 10.7750 10.7750 11.3659 11.3659 11.4210 11.4210 k = 0.3953-0.2283 0.3228 ( 3744 PWs) bands (ev): -21.3347 -21.3347 -18.3818 -18.3818 -14.1517 -14.1517 -14.0225 -14.0225 -14.0092 -14.0092 -7.8761 -7.8761 -5.8556 -5.8556 -5.8347 -5.8347 -3.1659 -3.1659 -1.6046 -1.6046 -0.7150 -0.7150 -0.6980 -0.6980 1.4719 1.4719 1.6965 1.6965 1.8293 1.8293 2.3596 2.3596 2.4175 2.4175 3.9799 3.9799 4.1831 4.1831 4.1912 4.1912 9.9025 9.9025 10.7373 10.7373 11.3820 11.3820 11.4375 11.4375 k = 0.4070-0.2350 0.3323 ( 3744 PWs) bands (ev): -21.3343 -21.3343 -18.3809 -18.3809 -14.1564 -14.1564 -14.0230 -14.0230 -14.0097 -14.0097 -7.8750 -7.8750 -5.8524 -5.8524 -5.8345 -5.8345 -3.1430 -3.1430 -1.6221 -1.6221 -0.7049 -0.7049 -0.6877 -0.6877 1.4580 1.4580 1.7082 1.7082 1.8259 1.8259 2.3490 2.3490 2.4078 2.4078 3.9642 3.9642 4.1783 4.1783 4.1861 4.1861 9.9177 9.9177 10.6999 10.6999 11.3967 11.3967 11.4527 11.4527 k = 0.4186-0.2417 0.3418 ( 3760 PWs) bands (ev): -21.3339 -21.3339 -18.3801 -18.3801 -14.1606 -14.1606 -14.0235 -14.0235 -14.0101 -14.0101 -7.8739 -7.8739 -5.8494 -5.8494 -5.8343 -5.8343 -3.1220 -3.1220 -1.6384 -1.6384 -0.6960 -0.6960 -0.6785 -0.6785 1.4452 1.4452 1.7189 1.7189 1.8234 1.8234 2.3394 2.3394 2.3990 2.3990 3.9500 3.9500 4.1740 4.1740 4.1817 4.1817 9.9333 9.9333 10.6634 10.6634 11.4101 11.4101 11.4665 11.4665 k = 0.4302-0.2484 0.3513 ( 3756 PWs) bands (ev): -21.3335 -21.3335 -18.3794 -18.3794 -14.1644 -14.1644 -14.0239 -14.0239 -14.0105 -14.0105 -7.8729 -7.8729 -5.8466 -5.8466 -5.8342 -5.8342 -3.1032 -3.1032 -1.6532 -1.6532 -0.6881 -0.6881 -0.6704 -0.6704 1.4336 1.4336 1.7283 1.7283 1.8215 1.8215 2.3311 2.3311 2.3913 2.3913 3.9374 3.9374 4.1704 4.1704 4.1779 4.1779 9.9491 9.9491 10.6289 10.6289 11.4220 11.4220 11.4787 11.4787 k = 0.4419-0.2551 0.3608 ( 3756 PWs) bands (ev): -21.3333 -21.3333 -18.3788 -18.3788 -14.1676 -14.1676 -14.0242 -14.0242 -14.0108 -14.0108 -7.8721 -7.8721 -5.8442 -5.8442 -5.8341 -5.8341 -3.0868 -3.0868 -1.6663 -1.6663 -0.6814 -0.6814 -0.6635 -0.6635 1.4236 1.4236 1.7364 1.7364 1.8200 1.8200 2.3239 2.3239 2.3847 2.3847 3.9265 3.9265 4.1674 4.1674 4.1747 4.1747 9.9646 9.9646 10.5969 10.5969 11.4322 11.4322 11.4894 11.4894 k = 0.4535-0.2618 0.3703 ( 3756 PWs) bands (ev): -21.3330 -21.3330 -18.3782 -18.3782 -14.1703 -14.1703 -14.0245 -14.0245 -14.0110 -14.0110 -7.8714 -7.8714 -5.8421 -5.8421 -5.8340 -5.8340 -3.0731 -3.0731 -1.6774 -1.6774 -0.6759 -0.6759 -0.6578 -0.6578 1.4152 1.4152 1.7432 1.7432 1.8190 1.8190 2.3180 2.3180 2.3793 2.3793 3.9175 3.9175 4.1649 4.1649 4.1721 4.1721 9.9792 9.9792 10.5686 10.5686 11.4408 11.4408 11.4982 11.4982 k = 0.4651-0.2685 0.3798 ( 3764 PWs) bands (ev): -21.3328 -21.3328 -18.3778 -18.3778 -14.1724 -14.1724 -14.0248 -14.0248 -14.0113 -14.0113 -7.8708 -7.8708 -5.8405 -5.8405 -5.8339 -5.8339 -3.0621 -3.0621 -1.6864 -1.6864 -0.6716 -0.6716 -0.6533 -0.6533 1.4086 1.4086 1.7486 1.7486 1.8182 1.8182 2.3133 2.3133 2.3750 2.3750 3.9104 3.9104 4.1631 4.1631 4.1701 4.1701 9.9919 9.9919 10.5448 10.5448 11.4476 11.4476 11.5052 11.5052 k = 0.4767-0.2752 0.3893 ( 3764 PWs) bands (ev): -21.3327 -21.3327 -18.3775 -18.3775 -14.1739 -14.1739 -14.0249 -14.0249 -14.0114 -14.0114 -7.8704 -7.8704 -5.8393 -5.8393 -5.8338 -5.8338 -3.0542 -3.0542 -1.6929 -1.6929 -0.6685 -0.6685 -0.6500 -0.6500 1.4039 1.4039 1.7524 1.7524 1.8177 1.8177 2.3099 2.3099 2.3720 2.3720 3.9053 3.9053 4.1617 4.1617 4.1687 4.1687 10.0019 10.0019 10.5268 10.5268 11.4524 11.4524 11.5103 11.5103 k = 0.4884-0.2820 0.3988 ( 3764 PWs) bands (ev): -21.3326 -21.3326 -18.3773 -18.3773 -14.1748 -14.1748 -14.0250 -14.0250 -14.0115 -14.0115 -7.8702 -7.8702 -5.8385 -5.8385 -5.8338 -5.8338 -3.0494 -3.0494 -1.6969 -1.6969 -0.6666 -0.6666 -0.6481 -0.6481 1.4010 1.4010 1.7548 1.7548 1.8174 1.8174 2.3079 2.3079 2.3701 2.3701 3.9023 3.9023 4.1609 4.1609 4.1678 4.1678 10.0084 10.0084 10.5155 10.5155 11.4554 11.4554 11.5134 11.5134 k = 0.5000-0.2887 0.4082 ( 3740 PWs) bands (ev): -21.3326 -21.3326 -18.3773 -18.3773 -14.1751 -14.1751 -14.0250 -14.0250 -14.0115 -14.0115 -7.8701 -7.8701 -5.8383 -5.8383 -5.8338 -5.8338 -3.0478 -3.0478 -1.6982 -1.6982 -0.6660 -0.6660 -0.6474 -0.6474 1.4001 1.4001 1.7555 1.7555 1.8173 1.8173 2.3073 2.3073 2.3695 2.3695 3.9012 3.9012 4.1607 4.1607 4.1676 4.1676 10.0107 10.0107 10.5117 10.5117 11.4564 11.4564 11.5144 11.5144 k = 0.5000-0.2887 0.4082 ( 3740 PWs) bands (ev): -21.3326 -21.3326 -18.3773 -18.3773 -14.1751 -14.1751 -14.0250 -14.0250 -14.0115 -14.0115 -7.8701 -7.8701 -5.8383 -5.8383 -5.8338 -5.8338 -3.0478 -3.0478 -1.6982 -1.6982 -0.6660 -0.6660 -0.6474 -0.6474 1.4001 1.4001 1.7555 1.7555 1.8173 1.8173 2.3073 2.3073 2.3695 2.3695 3.9012 3.9012 4.1607 4.1607 4.1676 4.1676 10.0107 10.0107 10.5117 10.5117 11.4564 11.4564 11.5144 11.5144 k = 0.5000-0.2756 0.4175 ( 3766 PWs) bands (ev): -21.3326 -21.3326 -18.3773 -18.3773 -14.1754 -14.1748 -14.0254 -14.0247 -14.0115 -14.0115 -7.8714 -7.8690 -5.8402 -5.8374 -5.8337 -5.8333 -3.0474 -3.0474 -1.6981 -1.6975 -0.6665 -0.6661 -0.6478 -0.6477 1.3997 1.3997 1.7560 1.7561 1.8181 1.8182 2.3066 2.3077 2.3693 2.3693 3.9009 3.9013 4.1599 4.1605 4.1671 4.1671 10.0099 10.0111 10.5112 10.5147 11.4540 11.4581 11.5097 11.5188 k = 0.5000-0.2624 0.4268 ( 3764 PWs) bands (ev): -21.3326 -21.3326 -18.3774 -18.3774 -14.1757 -14.1745 -14.0257 -14.0242 -14.0114 -14.0114 -7.8728 -7.8681 -5.8425 -5.8382 -5.8338 -5.8318 -3.0463 -3.0462 -1.6971 -1.6960 -0.6677 -0.6669 -0.6488 -0.6485 1.3988 1.3988 1.7573 1.7575 1.8207 1.8208 2.3057 2.3080 2.3688 2.3688 3.9003 3.9012 4.1581 4.1594 4.1657 4.1657 10.0089 10.0112 10.5133 10.5203 11.4513 11.4586 11.5054 11.5225 k = 0.5000-0.2493 0.4361 ( 3754 PWs) bands (ev): -21.3326 -21.3326 -18.3775 -18.3775 -14.1759 -14.1742 -14.0259 -14.0236 -14.0113 -14.0112 -7.8743 -7.8673 -5.8449 -5.8399 -5.8344 -5.8298 -3.0444 -3.0443 -1.6952 -1.6936 -0.6697 -0.6683 -0.6503 -0.6497 1.3972 1.3972 1.7596 1.7600 1.8251 1.8252 2.3046 2.3080 2.3679 2.3680 3.8995 3.9009 4.1555 4.1574 4.1633 4.1633 10.0076 10.0111 10.5179 10.5284 11.4484 11.4569 11.5029 11.5254 k = 0.5000-0.2362 0.4454 ( 3754 PWs) bands (ev): -21.3325 -21.3325 -18.3777 -18.3777 -14.1761 -14.1739 -14.0260 -14.0230 -14.0111 -14.0110 -7.8759 -7.8667 -5.8473 -5.8423 -5.8354 -5.8277 -3.0419 -3.0418 -1.6925 -1.6904 -0.6726 -0.6705 -0.6521 -0.6512 1.3951 1.3951 1.7629 1.7633 1.8311 1.8313 2.3030 2.3076 2.3667 2.3670 3.8985 3.9004 4.1520 4.1546 4.1602 4.1602 10.0061 10.0106 10.5250 10.5390 11.4454 11.4523 11.5029 11.5278 k = 0.5000-0.2231 0.4546 ( 3754 PWs) bands (ev): -21.3325 -21.3325 -18.3779 -18.3779 -14.1764 -14.1735 -14.0262 -14.0223 -14.0109 -14.0107 -7.8777 -7.8662 -5.8497 -5.8452 -5.8368 -5.8256 -3.0387 -3.0385 -1.6891 -1.6865 -0.6764 -0.6738 -0.6540 -0.6528 1.3923 1.3924 1.7671 1.7676 1.8387 1.8390 2.3009 2.3068 2.3653 2.3658 3.8973 3.8997 4.1477 4.1510 4.1562 4.1562 10.0042 10.0097 10.5343 10.5519 11.4423 11.4451 11.5057 11.5300 k = 0.5000-0.2099 0.4639 ( 3758 PWs) bands (ev): -21.3324 -21.3324 -18.3782 -18.3782 -14.1765 -14.1732 -14.0263 -14.0216 -14.0107 -14.0103 -7.8795 -7.8659 -5.8521 -5.8484 -5.8386 -5.8236 -3.0350 -3.0348 -1.6850 -1.6818 -0.6813 -0.6780 -0.6559 -0.6544 1.3891 1.3891 1.7722 1.7729 1.8478 1.8482 2.2981 2.3053 2.3638 2.3645 3.8959 3.8988 4.1427 4.1467 4.1515 4.1516 10.0020 10.0086 10.5458 10.5672 11.4363 11.4391 11.5106 11.5321 k = 0.5000-0.1968 0.4732 ( 3758 PWs) bands (ev): -21.3324 -21.3324 -18.3785 -18.3785 -14.1767 -14.1728 -14.0264 -14.0208 -14.0104 -14.0098 -7.8814 -7.8657 -5.8544 -5.8519 -5.8408 -5.8217 -3.0308 -3.0305 -1.6802 -1.6765 -0.6871 -0.6833 -0.6576 -0.6558 1.3854 1.3854 1.7781 1.7790 1.8584 1.8588 2.2945 2.3030 2.3622 2.3632 3.8942 3.8978 4.1371 4.1418 4.1463 4.1463 9.9996 10.0071 10.5593 10.5845 11.4268 11.4358 11.5171 11.5344 k = 0.5000-0.1837 0.4825 ( 3754 PWs) bands (ev): -21.3323 -21.3323 -18.3789 -18.3789 -14.1769 -14.1724 -14.0265 -14.0201 -14.0100 -14.0092 -7.8834 -7.8656 -5.8567 -5.8557 -5.8432 -5.8199 -3.0261 -3.0259 -1.6749 -1.6707 -0.6938 -0.6894 -0.6592 -0.6572 1.3812 1.3813 1.7849 1.7859 1.8704 1.8707 2.2900 2.2997 2.3606 2.3620 3.8924 3.8966 4.1310 4.1365 4.1406 4.1406 9.9969 10.0053 10.5747 10.6038 11.4172 11.4326 11.5249 11.5372 k = 0.5000-0.1706 0.4918 ( 3750 PWs) bands (ev): -21.3322 -21.3322 -18.3792 -18.3792 -14.1770 -14.1721 -14.0266 -14.0193 -14.0097 -14.0086 -7.8853 -7.8657 -5.8597 -5.8589 -5.8458 -5.8182 -3.0212 -3.0209 -1.6692 -1.6644 -0.7011 -0.6962 -0.6606 -0.6585 1.3768 1.3768 1.7924 1.7935 1.8836 1.8839 2.2844 2.2953 2.3592 2.3608 3.8904 3.8952 4.1245 4.1307 4.1345 4.1345 9.9939 10.0032 10.5915 10.6247 11.4079 11.4296 11.5337 11.5405 k = 0.5000-0.1575 0.5010 ( 3750 PWs) bands (ev): -21.3322 -21.3322 -18.3796 -18.3796 -14.1771 -14.1717 -14.0267 -14.0186 -14.0092 -14.0079 -7.8873 -7.8658 -5.8637 -5.8610 -5.8486 -5.8166 -3.0161 -3.0157 -1.6630 -1.6578 -0.7089 -0.7036 -0.6620 -0.6598 1.3722 1.3722 1.8005 1.8017 1.8979 1.8981 2.2778 2.2898 2.3579 2.3597 3.8882 3.8938 4.1178 4.1247 4.1282 4.1283 9.9908 10.0008 10.6097 10.6471 11.3992 11.4269 11.5435 11.5445 k = 0.5000-0.1443 0.5103 ( 3754 PWs) bands (ev): -21.3321 -21.3321 -18.3800 -18.3800 -14.1772 -14.1714 -14.0269 -14.0179 -14.0087 -14.0071 -7.8892 -7.8661 -5.8678 -5.8630 -5.8515 -5.8151 -3.0108 -3.0105 -1.6567 -1.6509 -0.7171 -0.7114 -0.6633 -0.6610 1.3674 1.3674 1.8090 1.8104 1.9131 1.9133 2.2700 2.2830 2.3567 2.3586 3.8860 3.8922 4.1110 4.1185 4.1217 4.1220 9.9875 9.9982 10.6289 10.6706 11.3914 11.4245 11.5491 11.5542 k = 0.5000-0.1312 0.5196 ( 3752 PWs) bands (ev): -21.3320 -21.3320 -18.3803 -18.3803 -14.1773 -14.1711 -14.0270 -14.0173 -14.0082 -14.0063 -7.8910 -7.8664 -5.8719 -5.8649 -5.8545 -5.8137 -3.0056 -3.0052 -1.6502 -1.6440 -0.7254 -0.7193 -0.6646 -0.6622 1.3626 1.3626 1.8178 1.8194 1.9293 1.9293 2.2612 2.2751 2.3556 2.3576 3.8836 3.8906 4.1042 4.1123 4.1153 4.1159 9.9842 9.9955 10.6487 10.6949 11.3843 11.4227 11.5543 11.5657 k = 0.5000-0.1181 0.5289 ( 3756 PWs) bands (ev): -21.3319 -21.3319 -18.3807 -18.3807 -14.1774 -14.1708 -14.0272 -14.0168 -14.0076 -14.0056 -7.8928 -7.8667 -5.8758 -5.8667 -5.8574 -5.8125 -3.0005 -3.0001 -1.6437 -1.6370 -0.7337 -0.7272 -0.6657 -0.6632 1.3578 1.3579 1.8267 1.8284 1.9460 1.9462 2.2513 2.2660 2.3545 2.3565 3.8812 3.8889 4.0977 4.1061 4.1091 4.1100 9.9808 9.9926 10.6687 10.7195 11.3782 11.4213 11.5601 11.5781 k = 0.5000-0.1050 0.5381 ( 3756 PWs) bands (ev): -21.3319 -21.3319 -18.3811 -18.3811 -14.1774 -14.1705 -14.0273 -14.0163 -14.0070 -14.0048 -7.8945 -7.8671 -5.8795 -5.8683 -5.8601 -5.8114 -2.9956 -2.9952 -1.6374 -1.6303 -0.7418 -0.7349 -0.6668 -0.6642 1.3533 1.3533 1.8355 1.8374 1.9631 1.9636 2.2403 2.2560 2.3533 2.3553 3.8789 3.8872 4.0914 4.1002 4.1031 4.1045 9.9775 9.9898 10.6886 10.7439 11.3730 11.4204 11.5665 11.5913 k = 0.5000-0.0919 0.5474 ( 3760 PWs) bands (ev): -21.3318 -21.3318 -18.3814 -18.3814 -14.1775 -14.1702 -14.0275 -14.0160 -14.0064 -14.0041 -7.8960 -7.8674 -5.8829 -5.8697 -5.8627 -5.8104 -2.9910 -2.9906 -1.6314 -1.6239 -0.7495 -0.7422 -0.6678 -0.6652 1.3490 1.3490 1.8440 1.8461 1.9804 1.9815 2.2285 2.2451 2.3522 2.3542 3.8766 3.8856 4.0856 4.0945 4.0975 4.0994 9.9743 9.9870 10.7078 10.7677 11.3686 11.4199 11.5733 11.6053 k = 0.5000-0.0787 0.5567 ( 3750 PWs) bands (ev): -21.3317 -21.3317 -18.3817 -18.3817 -14.1775 -14.1700 -14.0276 -14.0156 -14.0058 -14.0034 -7.8974 -7.8678 -5.8861 -5.8710 -5.8651 -5.8095 -2.9869 -2.9864 -1.6259 -1.6180 -0.7566 -0.7490 -0.6687 -0.6660 1.3451 1.3451 1.8520 1.8542 1.9978 1.9997 2.2157 2.2335 2.3511 2.3530 3.8744 3.8841 4.0803 4.0894 4.0925 4.0949 9.9713 9.9844 10.7259 10.7902 11.3649 11.4198 11.5804 11.6200 k = 0.5000-0.0656 0.5660 ( 3748 PWs) bands (ev): -21.3317 -21.3317 -18.3820 -18.3820 -14.1776 -14.1698 -14.0277 -14.0154 -14.0053 -14.0028 -7.8986 -7.8681 -5.8888 -5.8721 -5.8672 -5.8088 -2.9832 -2.9828 -1.6209 -1.6126 -0.7630 -0.7550 -0.6694 -0.6667 1.3416 1.3417 1.8592 1.8615 2.0149 2.0179 2.2023 2.2214 2.3500 2.3519 3.8725 3.8827 4.0756 4.0848 4.0881 4.0909 9.9687 9.9820 10.7423 10.8108 11.3620 11.4200 11.5878 11.6353 k = 0.5000-0.0525 0.5753 ( 3750 PWs) bands (ev): -21.3316 -21.3316 -18.3822 -18.3822 -14.1776 -14.1696 -14.0278 -14.0152 -14.0048 -14.0023 -7.8996 -7.8684 -5.8911 -5.8730 -5.8690 -5.8082 -2.9801 -2.9796 -1.6166 -1.6081 -0.7684 -0.7602 -0.6701 -0.6674 1.3387 1.3388 1.8654 1.8679 2.0313 2.0359 2.1882 2.2092 2.3490 2.3509 3.8708 3.8815 4.0717 4.0809 4.0843 4.0876 9.9664 9.9799 10.7566 10.8289 11.3596 11.4204 11.5952 11.6508 k = 0.5000-0.0394 0.5845 ( 3742 PWs) bands (ev): -21.3316 -21.3316 -18.3824 -18.3824 -14.1776 -14.1695 -14.0279 -14.0151 -14.0044 -14.0019 -7.9004 -7.8687 -5.8930 -5.8737 -5.8705 -5.8077 -2.9776 -2.9772 -1.6131 -1.6044 -0.7728 -0.7644 -0.6706 -0.6678 1.3363 1.3364 1.8705 1.8730 2.0464 2.0534 2.1739 2.1974 2.3481 2.3500 3.8694 3.8805 4.0686 4.0778 4.0813 4.0850 9.9645 9.9783 10.7683 10.8438 11.3579 11.4208 11.6021 11.6659 k = 0.5000-0.0262 0.5938 ( 3732 PWs) bands (ev): -21.3316 -21.3316 -18.3825 -18.3825 -14.1776 -14.1694 -14.0280 -14.0150 -14.0042 -14.0016 -7.9009 -7.8689 -5.8943 -5.8742 -5.8715 -5.8074 -2.9758 -2.9753 -1.6106 -1.6017 -0.7760 -0.7675 -0.6710 -0.6682 1.3346 1.3347 1.8743 1.8769 2.0592 2.0695 2.1601 2.1871 2.3475 2.3493 3.8684 3.8798 4.0663 4.0756 4.0792 4.0831 9.9632 9.9770 10.7770 10.8549 11.3566 11.4212 11.6080 11.6796 k = 0.5000-0.0131 0.6031 ( 3732 PWs) bands (ev): -21.3315 -21.3315 -18.3826 -18.3826 -14.1776 -14.1693 -14.0280 -14.0149 -14.0040 -14.0014 -7.9013 -7.8690 -5.8951 -5.8745 -5.8722 -5.8072 -2.9747 -2.9742 -1.6090 -1.6000 -0.7780 -0.7693 -0.6712 -0.6684 1.3336 1.3337 1.8766 1.8792 2.0682 2.0825 2.1485 2.1796 2.3470 2.3489 3.8678 3.8793 4.0649 4.0742 4.0779 4.0820 9.9623 9.9763 10.7824 10.8618 11.3559 11.4215 11.6121 11.6896 k = 0.5000-0.0000 0.6124 ( 3736 PWs) bands (ev): -21.3315 -21.3315 -18.3826 -18.3826 -14.1776 -14.1693 -14.0280 -14.0149 -14.0039 -14.0013 -7.9014 -7.8690 -5.8954 -5.8746 -5.8724 -5.8071 -2.9743 -2.9739 -1.6085 -1.5995 -0.7786 -0.7700 -0.6713 -0.6685 1.3332 1.3333 1.8773 1.8800 2.0715 2.0881 2.1434 2.1768 2.3469 2.3487 3.8675 3.8792 4.0645 4.0737 4.0774 4.0816 9.9621 9.9760 10.7842 10.8641 11.3556 11.4216 11.6135 11.6934 k = 0.5000-0.0000 0.6124 ( 3736 PWs) bands (ev): -21.3315 -21.3315 -18.3826 -18.3826 -14.1776 -14.1693 -14.0280 -14.0149 -14.0039 -14.0013 -7.9014 -7.8690 -5.8954 -5.8746 -5.8724 -5.8071 -2.9743 -2.9739 -1.6085 -1.5995 -0.7786 -0.7700 -0.6713 -0.6685 1.3332 1.3333 1.8773 1.8800 2.0715 2.0881 2.1434 2.1768 2.3469 2.3487 3.8675 3.8792 4.0645 4.0737 4.0774 4.0816 9.9621 9.9760 10.7842 10.8641 11.3556 11.4216 11.6135 11.6934 k = 0.4917 0.0144 0.6124 ( 3732 PWs) bands (ev): -21.3315 -21.3315 -18.3827 -18.3826 -14.1776 -14.1692 -14.0280 -14.0149 -14.0040 -14.0013 -7.9014 -7.8690 -5.8954 -5.8745 -5.8723 -5.8073 -2.9748 -2.9744 -1.6083 -1.5992 -0.7785 -0.7697 -0.6716 -0.6686 1.3336 1.3337 1.8768 1.8795 2.0699 2.0852 2.1462 2.1782 2.3470 2.3489 3.8676 3.8792 4.0570 4.0662 4.0845 4.0914 9.9616 9.9757 10.7845 10.8642 11.3555 11.4215 11.6125 11.6910 k = 0.4833 0.0289 0.6124 ( 3728 PWs) bands (ev): -21.3316 -21.3316 -18.3827 -18.3827 -14.1773 -14.1690 -14.0279 -14.0148 -14.0041 -14.0014 -7.9013 -7.8691 -5.8955 -5.8742 -5.8721 -5.8077 -2.9763 -2.9758 -1.6076 -1.5986 -0.7779 -0.7691 -0.6724 -0.6692 1.3346 1.3347 1.8752 1.8778 2.0658 2.0783 2.1531 2.1822 2.3474 2.3493 3.8678 3.8793 4.0458 4.0549 4.0983 4.1053 9.9604 9.9748 10.7856 10.8641 11.3552 11.4211 11.6095 11.6844 k = 0.4750 0.0433 0.6124 ( 3736 PWs) bands (ev): -21.3316 -21.3316 -18.3827 -18.3827 -14.1770 -14.1687 -14.0277 -14.0147 -14.0043 -14.0015 -7.9012 -7.8692 -5.8956 -5.8739 -5.8715 -5.8085 -2.9785 -2.9779 -1.6066 -1.5977 -0.7768 -0.7679 -0.6738 -0.6701 1.3361 1.3362 1.8727 1.8753 2.0599 2.0696 2.1618 2.1879 2.3478 2.3497 3.8681 3.8796 4.0342 4.0434 4.1138 4.1205 9.9583 9.9733 10.7872 10.8640 11.3548 11.4209 11.6051 11.6748 k = 0.4667 0.0577 0.6124 ( 3743 PWs) bands (ev): -21.3316 -21.3316 -18.3828 -18.3827 -14.1765 -14.1683 -14.0275 -14.0146 -14.0046 -14.0017 -7.9011 -7.8694 -5.8958 -5.8737 -5.8705 -5.8096 -2.9814 -2.9806 -1.6054 -1.5965 -0.7753 -0.7663 -0.6755 -0.6715 1.3381 1.3382 1.8695 1.8721 2.0530 2.0603 2.1711 2.1946 2.3482 2.3501 3.8688 3.8802 4.0227 4.0320 4.1302 4.1366 9.9556 9.9714 10.7893 10.8637 11.3542 11.4209 11.5995 11.6632 k = 0.4583 0.0722 0.6124 ( 3746 PWs) bands (ev): -21.3317 -21.3317 -18.3828 -18.3828 -14.1760 -14.1678 -14.0272 -14.0144 -14.0049 -14.0019 -7.9009 -7.8695 -5.8960 -5.8736 -5.8691 -5.8110 -2.9846 -2.9838 -1.6039 -1.5952 -0.7733 -0.7642 -0.6777 -0.6733 1.3403 1.3405 1.8658 1.8683 2.0458 2.0512 2.1805 2.2018 2.3485 2.3504 3.8699 3.8811 4.0113 4.0207 4.1470 4.1530 9.9524 9.9691 10.7918 10.8631 11.3535 11.4216 11.5932 11.6507 k = 0.4500 0.0866 0.6124 ( 3751 PWs) bands (ev): -21.3317 -21.3317 -18.3829 -18.3829 -14.1754 -14.1673 -14.0268 -14.0142 -14.0054 -14.0022 -7.9007 -7.8697 -5.8963 -5.8735 -5.8672 -5.8127 -2.9881 -2.9871 -1.6024 -1.5938 -0.7709 -0.7617 -0.6803 -0.6754 1.3428 1.3430 1.8617 1.8642 2.0385 2.0424 2.1897 2.2091 2.3487 2.3505 3.8714 3.8826 4.0001 4.0097 4.1637 4.1694 9.9488 9.9664 10.7947 10.8623 11.3527 11.4231 11.5867 11.6377 k = 0.4417 0.1010 0.6124 ( 3749 PWs) bands (ev): -21.3318 -21.3318 -18.3829 -18.3829 -14.1748 -14.1668 -14.0264 -14.0140 -14.0058 -14.0026 -7.9005 -7.8699 -5.8966 -5.8736 -5.8650 -5.8146 -2.9916 -2.9906 -1.6009 -1.5924 -0.7680 -0.7589 -0.6832 -0.6780 1.3454 1.3456 1.8575 1.8599 2.0316 2.0343 2.1984 2.2162 2.3486 2.3504 3.8734 3.8845 3.9892 3.9989 4.1799 4.1854 9.9450 9.9636 10.7978 10.8611 11.3516 11.4256 11.5800 11.6246 k = 0.4333 0.1155 0.6124 ( 3751 PWs) bands (ev): -21.3318 -21.3318 -18.3830 -18.3830 -14.1743 -14.1663 -14.0259 -14.0138 -14.0062 -14.0029 -7.9003 -7.8701 -5.8969 -5.8736 -5.8625 -5.8168 -2.9951 -2.9940 -1.5994 -1.5910 -0.7648 -0.7558 -0.6863 -0.6808 1.3480 1.3482 1.8533 1.8556 2.0251 2.0269 2.2065 2.2231 2.3482 2.3501 3.8759 3.8869 3.9786 3.9884 4.1952 4.2004 9.9412 9.9607 10.8011 10.8597 11.3505 11.4292 11.5734 11.6117 k = 0.4250 0.1299 0.6124 ( 3751 PWs) bands (ev): -21.3319 -21.3319 -18.3830 -18.3830 -14.1737 -14.1658 -14.0254 -14.0136 -14.0066 -14.0034 -7.9000 -7.8703 -5.8972 -5.8737 -5.8599 -5.8192 -2.9984 -2.9972 -1.5980 -1.5897 -0.7613 -0.7526 -0.6896 -0.6839 1.3505 1.3506 1.8493 1.8515 2.0193 2.0203 2.2140 2.2294 2.3477 2.3495 3.8790 3.8899 3.9684 3.9783 4.2093 4.2143 9.9375 9.9578 10.8045 10.8581 11.3492 11.4337 11.5670 11.5995 k = 0.4167 0.1443 0.6124 ( 3739 PWs) bands (ev): -21.3319 -21.3319 -18.3831 -18.3831 -14.1732 -14.1654 -14.0249 -14.0135 -14.0069 -14.0038 -7.8999 -7.8705 -5.8975 -5.8738 -5.8571 -5.8217 -3.0014 -3.0001 -1.5967 -1.5886 -0.7575 -0.7493 -0.6930 -0.6872 1.3528 1.3530 1.8456 1.8478 2.0142 2.0147 2.2206 2.2352 2.3471 2.3488 3.8827 3.8934 3.9587 3.9686 4.2218 4.2266 9.9340 9.9551 10.8079 10.8563 11.3479 11.4392 11.5607 11.5882 k = 0.4083 0.1588 0.6124 ( 3745 PWs) bands (ev): -21.3320 -21.3320 -18.3831 -18.3831 -14.1727 -14.1650 -14.0244 -14.0135 -14.0071 -14.0043 -7.8997 -7.8706 -5.8978 -5.8739 -5.8542 -5.8244 -3.0039 -3.0027 -1.5956 -1.5876 -0.7537 -0.7461 -0.6962 -0.6905 1.3548 1.3550 1.8424 1.8445 2.0099 2.0099 2.2263 2.2401 2.3464 2.3481 3.8869 3.8973 3.9496 3.9594 4.2325 4.2371 9.9309 9.9527 10.8111 10.8543 11.3467 11.4452 11.5546 11.5783 k = 0.4000 0.1732 0.6124 ( 3747 PWs) bands (ev): -21.3320 -21.3320 -18.3831 -18.3831 -14.1724 -14.1647 -14.0240 -14.0135 -14.0071 -14.0048 -7.8995 -7.8708 -5.8979 -5.8739 -5.8513 -5.8270 -3.0060 -3.0047 -1.5947 -1.5868 -0.7499 -0.7434 -0.6991 -0.6938 1.3565 1.3566 1.8398 1.8418 2.0062 2.0066 2.2309 2.2441 2.3456 2.3473 3.8915 3.9015 3.9414 3.9508 4.2410 4.2455 9.9284 9.9507 10.8141 10.8525 11.3456 11.4513 11.5484 11.5706 k = 0.3917 0.1876 0.6124 ( 3753 PWs) bands (ev): -21.3320 -21.3320 -18.3832 -18.3832 -14.1721 -14.1645 -14.0236 -14.0136 -14.0069 -14.0053 -7.8994 -7.8709 -5.8981 -5.8740 -5.8487 -5.8295 -3.0076 -3.0062 -1.5941 -1.5863 -0.7465 -0.7414 -0.7013 -0.6967 1.3577 1.3578 1.8379 1.8399 2.0036 2.0041 2.2343 2.2471 2.3450 2.3467 3.8964 3.9054 3.9346 3.9431 4.2472 4.2517 9.9266 9.9492 10.8165 10.8508 11.3448 11.4569 11.5426 11.5652 k = 0.3833 0.2021 0.6124 ( 3752 PWs) bands (ev): -21.3320 -21.3320 -18.3832 -18.3832 -14.1719 -14.1643 -14.0233 -14.0137 -14.0067 -14.0058 -7.8994 -7.8709 -5.8982 -5.8740 -5.8467 -5.8314 -3.0085 -3.0071 -1.5937 -1.5859 -0.7439 -0.7405 -0.7026 -0.6988 1.3585 1.3586 1.8367 1.8386 2.0019 2.0026 2.2364 2.2489 2.3446 2.3462 3.9012 3.9079 3.9305 3.9365 4.2510 4.2554 9.9254 9.9483 10.8181 10.8497 11.3443 11.4609 11.5383 11.5622 k = 0.3750 0.2165 0.6124 ( 3741 PWs) bands (ev): -21.3320 -21.3320 -18.3832 -18.3832 -14.1719 -14.1643 -14.0233 -14.0137 -14.0063 -14.0062 -7.8993 -7.8709 -5.8982 -5.8740 -5.8459 -5.8322 -3.0088 -3.0075 -1.5936 -1.5858 -0.7427 -0.7404 -0.7029 -0.6997 1.3588 1.3588 1.8363 1.8382 2.0014 2.0022 2.2371 2.2495 2.3445 2.3461 3.9038 3.9080 3.9299 3.9331 4.2523 4.2567 9.9250 9.9480 10.8186 10.8492 11.3441 11.4624 11.5367 11.5612 k = 0.3750 0.2165 0.6124 ( 3741 PWs) bands (ev): -21.3320 -21.3320 -18.3832 -18.3832 -14.1719 -14.1643 -14.0233 -14.0137 -14.0063 -14.0062 -7.8993 -7.8709 -5.8982 -5.8740 -5.8459 -5.8322 -3.0088 -3.0075 -1.5936 -1.5858 -0.7427 -0.7404 -0.7029 -0.6997 1.3588 1.3588 1.8363 1.8382 2.0014 2.0022 2.2371 2.2495 2.3445 2.3461 3.9038 3.9080 3.9299 3.9331 4.2523 4.2567 9.9250 9.9480 10.8186 10.8492 11.3441 11.4624 11.5367 11.5612 k = 0.3667 0.2117 0.5988 ( 3753 PWs) bands (ev): -21.3321 -21.3321 -18.3839 -18.3839 -14.1705 -14.1625 -14.0228 -14.0128 -14.0058 -14.0057 -7.9013 -7.8721 -5.9027 -5.8778 -5.8474 -5.8334 -3.0105 -3.0088 -1.5787 -1.5705 -0.7528 -0.7506 -0.7081 -0.7047 1.3580 1.3582 1.8418 1.8439 2.0231 2.0235 2.2217 2.2344 2.3468 2.3482 3.9053 3.9071 3.9171 3.9180 4.2620 4.2664 9.9151 9.9391 10.8579 10.8896 11.3387 11.4624 11.5409 11.5644 k = 0.3583 0.2069 0.5852 ( 3749 PWs) bands (ev): -21.3321 -21.3321 -18.3846 -18.3846 -14.1688 -14.1605 -14.0224 -14.0118 -14.0054 -14.0051 -7.9032 -7.8734 -5.9070 -5.8816 -5.8489 -5.8346 -3.0137 -3.0118 -1.5630 -1.5544 -0.7633 -0.7612 -0.7133 -0.7098 1.3583 1.3586 1.8461 1.8484 2.0450 2.0451 2.2047 2.2179 2.3504 2.3517 3.8937 3.8963 3.9160 3.9194 4.2718 4.2763 9.9056 9.9305 10.8976 10.9306 11.3338 11.4625 11.5448 11.5670 k = 0.3500 0.2021 0.5715 ( 3753 PWs) bands (ev): -21.3322 -21.3322 -18.3854 -18.3853 -14.1669 -14.1583 -14.0220 -14.0109 -14.0049 -14.0045 -7.9050 -7.8747 -5.9110 -5.8853 -5.8503 -5.8359 -3.0187 -3.0165 -1.5465 -1.5376 -0.7743 -0.7723 -0.7185 -0.7149 1.3599 1.3604 1.8492 1.8516 2.0659 2.0672 2.1864 2.2006 2.3553 2.3565 3.8800 3.8833 3.9210 3.9249 4.2818 4.2863 9.8965 9.9223 10.9374 10.9716 11.3293 11.4628 11.5482 11.5686 k = 0.3417 0.1973 0.5579 ( 3761 PWs) bands (ev): -21.3323 -21.3323 -18.3861 -18.3861 -14.1648 -14.1559 -14.0216 -14.0100 -14.0045 -14.0039 -7.9067 -7.8761 -5.9149 -5.8889 -5.8517 -5.8372 -3.0255 -3.0231 -1.5294 -1.5201 -0.7857 -0.7838 -0.7237 -0.7201 1.3629 1.3636 1.8507 1.8533 2.0845 2.0879 2.1681 2.1842 2.3615 2.3627 3.8683 3.8719 3.9276 3.9316 4.2919 4.2963 9.8881 9.9145 10.9766 11.0122 11.3254 11.4636 11.5510 11.5691 k = 0.3333 0.1925 0.5443 ( 3765 PWs) bands (ev): -21.3325 -21.3325 -18.3869 -18.3869 -14.1624 -14.1532 -14.0212 -14.0091 -14.0042 -14.0033 -7.9082 -7.8775 -5.9185 -5.8923 -5.8530 -5.8386 -3.0343 -3.0316 -1.5117 -1.5022 -0.7974 -0.7956 -0.7289 -0.7254 1.3676 1.3684 1.8507 1.8534 2.0966 2.1026 2.1547 2.1733 2.3691 2.3702 3.8589 3.8626 3.9353 3.9394 4.3020 4.3064 9.8804 9.9074 11.0145 11.0514 11.3225 11.4649 11.5532 11.5682 k = 0.3250 0.1876 0.5307 ( 3761 PWs) bands (ev): -21.3327 -21.3327 -18.3876 -18.3876 -14.1597 -14.1503 -14.0208 -14.0082 -14.0038 -14.0027 -7.9096 -7.8789 -5.9218 -5.8956 -5.8542 -5.8399 -3.0451 -3.0421 -1.4936 -1.4839 -0.8094 -0.8076 -0.7343 -0.7308 1.3739 1.3750 1.8489 1.8517 2.0947 2.0988 2.1588 2.1754 2.3779 2.3791 3.8520 3.8558 3.9441 3.9483 4.3121 4.3165 9.8736 9.9011 11.0505 11.0881 11.3210 11.4672 11.5547 11.5657 k = 0.3167 0.1828 0.5171 ( 3749 PWs) bands (ev): -21.3329 -21.3329 -18.3884 -18.3884 -14.1568 -14.1471 -14.0204 -14.0073 -14.0035 -14.0021 -7.9108 -7.8803 -5.9247 -5.8988 -5.8553 -5.8412 -3.0579 -3.0547 -1.4753 -1.4654 -0.8216 -0.8199 -0.7398 -0.7365 1.3822 1.3835 1.8453 1.8482 2.0792 2.0797 2.1773 2.1902 2.3881 2.3892 3.8477 3.8515 3.9540 3.9582 4.3222 4.3266 9.8677 9.8955 11.0837 11.1209 11.3220 11.4707 11.5553 11.5612 k = 0.3083 0.1780 0.5035 ( 3743 PWs) bands (ev): -21.3332 -21.3332 -18.3891 -18.3891 -14.1536 -14.1437 -14.0201 -14.0065 -14.0032 -14.0015 -7.9118 -7.8817 -5.9273 -5.9016 -5.8563 -5.8425 -3.0727 -3.0694 -1.4568 -1.4469 -0.8341 -0.8324 -0.7455 -0.7424 1.3925 1.3941 1.8399 1.8429 2.0557 2.0573 2.2000 2.2107 2.3994 2.4006 3.8460 3.8498 3.9649 3.9690 4.3323 4.3367 9.8627 9.8908 11.1133 11.1478 11.3268 11.4759 11.5547 11.5551 k = 0.3000 0.1732 0.4899 ( 3743 PWs) bands (ev): -21.3335 -21.3335 -18.3899 -18.3899 -14.1501 -14.1401 -14.0197 -14.0056 -14.0029 -14.0009 -7.9127 -7.8830 -5.9296 -5.9043 -5.8572 -5.8437 -3.0897 -3.0862 -1.4384 -1.4285 -0.8467 -0.8451 -0.7515 -0.7486 1.4048 1.4067 1.8328 1.8358 2.0300 2.0326 2.2239 2.2334 2.4118 2.4130 3.8469 3.8506 3.9769 3.9810 4.3424 4.3467 9.8586 9.8869 11.1383 11.1669 11.3365 11.4827 11.5461 11.5539 k = 0.2917 0.1684 0.4763 ( 3745 PWs) bands (ev): -21.3339 -21.3339 -18.3906 -18.3906 -14.1464 -14.1362 -14.0194 -14.0048 -14.0026 -14.0003 -7.9133 -7.8843 -5.9314 -5.9066 -5.8580 -5.8449 -3.1086 -3.1050 -1.4202 -1.4104 -0.8594 -0.8578 -0.7579 -0.7551 1.4192 1.4214 1.8240 1.8270 2.0035 2.0067 2.2483 2.2571 2.4251 2.4263 3.8503 3.8540 3.9898 3.9939 4.3523 4.3566 9.8553 9.8837 11.1582 11.1776 11.3507 11.4904 11.5363 11.5518 k = 0.2833 0.1636 0.4627 ( 3749 PWs) bands (ev): -21.3343 -21.3343 -18.3913 -18.3913 -14.1425 -14.1320 -14.0190 -14.0040 -14.0024 -13.9997 -7.9138 -7.8855 -5.9328 -5.9087 -5.8586 -5.8459 -3.1295 -3.1259 -1.4022 -1.3926 -0.8722 -0.8707 -0.7646 -0.7622 1.4357 1.4382 1.8136 1.8166 1.9769 1.9805 2.2729 2.2812 2.4393 2.4404 3.8563 3.8598 4.0037 4.0078 4.3622 4.3663 9.8528 9.8812 11.1726 11.1809 11.3673 11.4957 11.5282 11.5490 k = 0.2750 0.1588 0.4491 ( 3745 PWs) bands (ev): -21.3347 -21.3347 -18.3920 -18.3920 -14.1382 -14.1277 -14.0187 -14.0033 -14.0021 -13.9992 -7.9141 -7.8867 -5.9339 -5.9104 -5.8590 -5.8469 -3.1523 -3.1486 -1.3847 -1.3754 -0.8850 -0.8835 -0.7718 -0.7697 1.4541 1.4569 1.8016 1.8047 1.9508 1.9546 2.2974 2.3053 2.4540 2.4552 3.8647 3.8681 4.0187 4.0226 4.3719 4.3760 9.8510 9.8792 11.1787 11.1817 11.3828 11.4905 11.5292 11.5458 k = 0.2667 0.1540 0.4355 ( 3745 PWs) bands (ev): -21.3353 -21.3353 -18.3927 -18.3927 -14.1338 -14.1232 -14.0183 -14.0027 -14.0018 -13.9986 -7.9142 -7.8878 -5.9345 -5.9118 -5.8593 -5.8477 -3.1769 -3.1732 -1.3677 -1.3588 -0.8978 -0.8964 -0.7796 -0.7779 1.4741 1.4773 1.7883 1.7914 1.9257 1.9297 2.3217 2.3294 2.4693 2.4705 3.8755 3.8786 4.0345 4.0384 4.3816 4.3856 9.8496 9.8776 11.1726 11.1858 11.3938 11.4757 11.5364 11.5426 k = 0.2583 0.1491 0.4219 ( 3753 PWs) bands (ev): -21.3358 -21.3358 -18.3933 -18.3933 -14.1292 -14.1184 -14.0180 -14.0023 -14.0013 -13.9981 -7.9141 -7.8888 -5.9346 -5.9129 -5.8594 -5.8485 -3.2032 -3.1996 -1.3514 -1.3429 -0.9105 -0.9092 -0.7880 -0.7867 1.4953 1.4988 1.7738 1.7769 1.9023 1.9064 2.3459 2.3533 2.4850 2.4862 3.8884 3.8913 4.0512 4.0551 4.3910 4.3949 9.8484 9.8761 11.1638 11.1856 11.3977 11.4568 11.5390 11.5417 k = 0.2500 0.1443 0.4082 ( 3759 PWs) bands (ev): -21.3364 -21.3364 -18.3939 -18.3939 -14.1243 -14.1135 -14.0177 -14.0020 -14.0007 -13.9975 -7.9138 -7.8896 -5.9343 -5.9135 -5.8594 -5.8491 -3.2311 -3.2276 -1.3357 -1.3278 -0.9232 -0.9219 -0.7971 -0.7962 1.5168 1.5207 1.7582 1.7613 1.8816 1.8858 2.3697 2.3768 2.5008 2.5020 3.9035 3.9061 4.0688 4.0726 4.4003 4.4041 9.8472 9.8744 11.1529 11.1817 11.3935 11.4357 11.5331 11.5398 k = 0.2417 0.1395 0.3946 ( 3751 PWs) bands (ev): -21.3371 -21.3371 -18.3945 -18.3945 -14.1193 -14.1084 -14.0173 -14.0018 -14.0000 -13.9970 -7.9133 -7.8904 -5.9336 -5.9138 -5.8593 -5.8495 -3.2605 -3.2571 -1.3208 -1.3135 -0.9357 -0.9345 -0.8069 -0.8065 1.5375 1.5416 1.7417 1.7448 1.8650 1.8692 2.3931 2.4000 2.5168 2.5180 3.9205 3.9229 4.0872 4.0909 4.4095 4.4132 9.8457 9.8722 11.1403 11.1749 11.3820 11.4129 11.5211 11.5257 k = 0.2333 0.1347 0.3810 ( 3759 PWs) bands (ev): -21.3377 -21.3377 -18.3951 -18.3950 -14.1141 -14.1032 -14.0169 -14.0016 -13.9994 -13.9965 -7.9126 -7.8910 -5.9325 -5.9137 -5.8589 -5.8499 -3.2912 -3.2879 -1.3066 -1.3000 -0.9481 -0.9470 -0.8175 -0.8174 1.5554 1.5597 1.7243 1.7274 1.8544 1.8585 2.4161 2.4228 2.5327 2.5340 3.9394 3.9416 4.1063 4.1099 4.4184 4.4220 9.8434 9.8690 11.1262 11.1655 11.3643 11.3886 11.4957 11.4994 k = 0.2250 0.1299 0.3674 ( 3759 PWs) bands (ev): -21.3385 -21.3385 -18.3956 -18.3956 -14.1088 -14.0979 -14.0165 -14.0015 -13.9988 -13.9960 -7.9118 -7.8915 -5.9309 -5.9132 -5.8584 -5.8501 -3.3231 -3.3200 -1.2932 -1.2874 -0.9603 -0.9592 -0.8292 -0.8286 1.5686 1.5728 1.7061 1.7092 1.8520 1.8559 2.4385 2.4450 2.5486 2.5498 3.9600 3.9619 4.1261 4.1295 4.4271 4.4306 9.8399 9.8645 11.1106 11.1540 11.3413 11.3625 11.4499 11.4664 k = 0.2167 0.1251 0.3538 ( 3749 PWs) bands (ev): -21.3392 -21.3392 -18.3961 -18.3961 -14.1033 -14.0924 -14.0161 -14.0013 -13.9982 -13.9956 -7.9108 -7.8919 -5.9289 -5.9123 -5.8578 -5.8501 -3.3561 -3.3532 -1.2806 -1.2756 -0.9722 -0.9713 -0.8417 -0.8406 1.5752 1.5790 1.6872 1.6903 1.8599 1.8632 2.4605 2.4666 2.5642 2.5655 3.9821 3.9838 4.1464 4.1498 4.4356 4.4390 9.8348 9.8581 11.0934 11.1404 11.3131 11.3334 11.3934 11.4244 k = 0.2083 0.1203 0.3402 ( 3749 PWs) bands (ev): -21.3400 -21.3400 -18.3965 -18.3965 -14.0977 -14.0869 -14.0156 -14.0011 -13.9976 -13.9951 -7.9096 -7.8921 -5.9264 -5.9110 -5.8571 -5.8500 -3.3899 -3.3872 -1.2687 -1.2645 -0.9839 -0.9830 -0.8549 -0.8534 1.5746 1.5778 1.6676 1.6706 1.8784 1.8810 2.4818 2.4877 2.5796 2.5808 4.0057 4.0072 4.1672 4.1705 4.4439 4.4471 9.8273 9.8491 11.0742 11.1246 11.2793 11.2949 11.3384 11.3784 k = 0.2000 0.1155 0.3266 ( 3753 PWs) bands (ev): -21.3409 -21.3409 -18.3969 -18.3969 -14.0921 -14.0814 -14.0151 -14.0009 -13.9970 -13.9947 -7.9083 -7.8923 -5.9236 -5.9094 -5.8562 -5.8498 -3.4245 -3.4220 -1.2576 -1.2543 -0.9953 -0.9945 -0.8687 -0.8667 1.5678 1.5703 1.6473 1.6502 1.9063 1.9082 2.5026 2.5082 2.5946 2.5958 4.0306 4.0318 4.1885 4.1916 4.4519 4.4550 9.8170 9.8371 11.0525 11.1059 11.2390 11.2398 11.2991 11.3342 k = 0.1917 0.1107 0.3130 ( 3735 PWs) bands (ev): -21.3417 -21.3417 -18.3973 -18.3973 -14.0864 -14.0758 -14.0145 -14.0007 -13.9965 -13.9943 -7.9069 -7.8922 -5.9204 -5.9073 -5.8552 -5.8494 -3.4597 -3.4574 -1.2471 -1.2447 -1.0064 -1.0057 -0.8831 -0.8807 1.5565 1.5584 1.6265 1.6293 1.9415 1.9428 2.5227 2.5280 2.6093 2.6105 4.0566 4.0576 4.2100 4.2131 4.4597 4.4627 9.8033 9.8214 11.0275 11.0821 11.1791 11.1970 11.2683 11.2945 k = 0.1833 0.1058 0.2994 ( 3731 PWs) bands (ev): -21.3426 -21.3426 -18.3977 -18.3977 -14.0807 -14.0702 -14.0140 -14.0005 -13.9959 -13.9939 -7.9054 -7.8921 -5.9168 -5.9049 -5.8540 -5.8489 -3.4952 -3.4932 -1.2373 -1.2358 -1.0172 -1.0166 -0.8980 -0.8952 1.5423 1.5437 1.6054 1.6081 1.9822 1.9829 2.5421 2.5470 2.6235 2.6246 4.0835 4.0844 4.2318 4.2347 4.4672 4.4701 9.7854 9.8015 10.9987 11.0486 11.1293 11.1553 11.2396 11.2588 k = 0.1750 0.1010 0.2858 ( 3731 PWs) bands (ev): -21.3435 -21.3435 -18.3980 -18.3980 -14.0751 -14.0647 -14.0134 -14.0003 -13.9954 -13.9935 -7.9038 -7.8918 -5.9129 -5.9021 -5.8528 -5.8483 -3.5310 -3.5292 -1.2282 -1.2275 -1.0276 -1.0271 -0.9133 -0.9101 1.5263 1.5273 1.5841 1.5866 2.0267 2.0270 2.5608 2.5654 2.6372 2.6383 4.1113 4.1120 4.2537 4.2565 4.4745 4.4772 9.7630 9.7770 10.9666 11.0043 11.0945 11.1183 11.2115 11.2256 k = 0.1667 0.0962 0.2722 ( 3733 PWs) bands (ev): -21.3444 -21.3444 -18.3983 -18.3983 -14.0694 -14.0593 -14.0127 -14.0000 -13.9950 -13.9932 -7.9021 -7.8914 -5.9086 -5.8990 -5.8515 -5.8476 -3.5668 -3.5652 -1.2197 -1.2196 -1.0375 -1.0372 -0.9288 -0.9253 1.5094 1.5101 1.5628 1.5652 2.0740 2.0740 2.5787 2.5830 2.6503 2.6515 4.1397 4.1402 4.2756 4.2783 4.4815 4.4841 9.7358 9.7476 10.9330 10.9566 11.0687 11.0867 11.1837 11.1938 k = 0.1583 0.0914 0.2586 ( 3737 PWs) bands (ev): -21.3453 -21.3453 -18.3985 -18.3985 -14.0638 -14.0539 -14.0120 -13.9998 -13.9945 -13.9929 -7.9003 -7.8909 -5.9041 -5.8955 -5.8502 -5.8467 -3.6025 -3.6011 -1.2125 -1.2116 -1.0471 -1.0470 -0.9445 -0.9408 1.4922 1.4926 1.5416 1.5439 2.1228 2.1231 2.5959 2.5999 2.6630 2.6641 4.1686 4.1690 4.2974 4.3000 4.4882 4.4906 9.7037 9.7134 10.9004 10.9122 11.0464 11.0596 11.1563 11.1630 k = 0.1500 0.0866 0.2449 ( 3729 PWs) bands (ev): -21.3462 -21.3462 -18.3988 -18.3988 -14.0583 -14.0487 -14.0112 -13.9995 -13.9941 -13.9926 -7.8985 -7.8902 -5.8994 -5.8918 -5.8488 -5.8458 -3.6379 -3.6367 -1.2058 -1.2041 -1.0562 -1.0562 -0.9602 -0.9563 1.4749 1.4751 1.5206 1.5228 2.1729 2.1734 2.6123 2.6159 2.6751 2.6761 4.1978 4.1980 4.3190 4.3214 4.4946 4.4969 9.6669 9.6747 10.8708 10.8737 11.0253 11.0356 11.1294 11.1330 k = 0.1417 0.0818 0.2313 ( 3729 PWs) bands (ev): -21.3471 -21.3471 -18.3990 -18.3990 -14.0530 -14.0437 -14.0104 -13.9993 -13.9936 -13.9923 -7.8967 -7.8895 -5.8945 -5.8879 -5.8473 -5.8448 -3.6728 -3.6718 -1.1995 -1.1972 -1.0651 -1.0649 -0.9758 -0.9718 1.4580 1.4580 1.5000 1.5021 2.2235 2.2241 2.6279 2.6312 2.6866 2.6876 4.2271 4.2273 4.3403 4.3426 4.5007 4.5029 9.6258 9.6320 10.8418 10.8454 11.0047 11.0135 11.1030 11.1038 k = 0.1333 0.0770 0.2177 ( 3733 PWs) bands (ev): -21.3480 -21.3480 -18.3991 -18.3991 -14.0478 -14.0389 -14.0095 -13.9990 -13.9932 -13.9920 -7.8948 -7.8887 -5.8894 -5.8837 -5.8459 -5.8437 -3.7070 -3.7061 -1.1937 -1.1908 -1.0735 -1.0731 -0.9911 -0.9871 1.4413 1.4415 1.4799 1.4819 2.2741 2.2748 2.6426 2.6457 2.6975 2.6985 4.2563 4.2564 4.3611 4.3633 4.5064 4.5085 9.5814 9.5861 10.8164 10.8246 10.9842 10.9927 11.0756 11.0772 k = 0.1250 0.0722 0.2041 ( 3719 PWs) bands (ev): -21.3489 -21.3489 -18.3993 -18.3993 -14.0428 -14.0343 -14.0086 -13.9986 -13.9928 -13.9917 -7.8930 -7.8878 -5.8841 -5.8793 -5.8444 -5.8426 -3.7403 -3.7396 -1.1882 -1.1849 -1.0814 -1.0808 -1.0061 -1.0021 1.4253 1.4255 1.4604 1.4622 2.3242 2.3250 2.6566 2.6593 2.7079 2.7089 4.2853 4.2853 4.3814 4.3835 4.5119 4.5139 9.5343 9.5379 10.7970 10.8084 10.9638 10.9726 11.0483 11.0523 k = 0.1167 0.0674 0.1905 ( 3725 PWs) bands (ev): -21.3497 -21.3497 -18.3994 -18.3994 -14.0380 -14.0300 -14.0075 -13.9983 -13.9924 -13.9915 -7.8912 -7.8869 -5.8789 -5.8748 -5.8429 -5.8415 -3.7726 -3.7721 -1.1832 -1.1795 -1.0888 -1.0879 -1.0206 -1.0167 1.4099 1.4103 1.4416 1.4433 2.3734 2.3742 2.6696 2.6721 2.7177 2.7186 4.3138 4.3138 4.4011 4.4030 4.5171 4.5189 9.4857 9.4883 10.7829 10.7962 10.9435 10.9531 11.0223 11.0282 k = 0.1083 0.0625 0.1769 ( 3725 PWs) bands (ev): -21.3505 -21.3505 -18.3995 -18.3995 -14.0335 -14.0261 -14.0063 -13.9979 -13.9920 -13.9913 -7.8895 -7.8859 -5.8736 -5.8703 -5.8415 -5.8403 -3.8037 -3.8033 -1.1787 -1.1746 -1.0956 -1.0945 -1.0344 -1.0307 1.3954 1.3958 1.4235 1.4251 2.4210 2.4219 2.6818 2.6840 2.7269 2.7277 4.3416 4.3417 4.4200 4.4217 4.5220 4.5236 9.4364 9.4383 10.7733 10.7877 10.9236 10.9340 10.9977 11.0052 k = 0.1000 0.0577 0.1633 ( 3735 PWs) bands (ev): -21.3513 -21.3513 -18.3996 -18.3996 -14.0293 -14.0226 -14.0050 -13.9975 -13.9917 -13.9910 -7.8878 -7.8849 -5.8684 -5.8657 -5.8401 -5.8392 -3.8334 -3.8330 -1.1747 -1.1704 -1.1019 -1.1005 -1.0475 -1.0441 1.3817 1.3822 1.4064 1.4079 2.4668 2.4677 2.6932 2.6951 2.7356 2.7363 4.3685 4.3687 4.4380 4.4396 4.5265 4.5280 9.3874 9.3887 10.7673 10.7820 10.9041 10.9152 10.9746 10.9832 k = 0.0917 0.0529 0.1497 ( 3735 PWs) bands (ev): -21.3520 -21.3520 -18.3997 -18.3997 -14.0254 -14.0196 -14.0035 -13.9970 -13.9913 -13.9908 -7.8862 -7.8839 -5.8633 -5.8611 -5.8387 -5.8380 -3.8614 -3.8612 -1.1711 -1.1668 -1.1075 -1.1059 -1.0598 -1.0567 1.3690 1.3695 1.3903 1.3916 2.5103 2.5112 2.7038 2.7054 2.7436 2.7443 4.3944 4.3945 4.4551 4.4565 4.5307 4.5321 9.3395 9.3405 10.7642 10.7786 10.8853 10.8968 10.9534 10.9625 k = 0.0833 0.0481 0.1361 ( 3745 PWs) bands (ev): -21.3527 -21.3527 -18.3998 -18.3998 -14.0219 -14.0170 -14.0018 -13.9964 -13.9910 -13.9906 -7.8846 -7.8830 -5.8583 -5.8567 -5.8375 -5.8369 -3.8878 -3.8876 -1.1682 -1.1640 -1.1123 -1.1106 -1.0710 -1.0684 1.3572 1.3577 1.3752 1.3764 2.5512 2.5520 2.7136 2.7150 2.7511 2.7517 4.4189 4.4190 4.4710 4.4723 4.5346 4.5359 9.2935 9.2942 10.7632 10.7769 10.8674 10.8790 10.9341 10.9432 k = 0.0750 0.0433 0.1225 ( 3749 PWs) bands (ev): -21.3534 -21.3534 -18.3998 -18.3998 -14.0188 -14.0149 -14.0000 -13.9957 -13.9907 -13.9904 -7.8832 -7.8820 -5.8536 -5.8524 -5.8363 -5.8359 -3.9121 -3.9120 -1.1660 -1.1621 -1.1163 -1.1146 -1.0812 -1.0791 1.3464 1.3469 1.3613 1.3624 2.5888 2.5896 2.7227 2.7239 2.7579 2.7584 4.4418 4.4420 4.4858 4.4869 4.5383 4.5393 9.2502 9.2506 10.7639 10.7764 10.8506 10.8618 10.9168 10.9253 k = 0.0667 0.0385 0.1089 ( 3745 PWs) bands (ev): -21.3540 -21.3540 -18.3999 -18.3999 -14.0161 -14.0133 -13.9981 -13.9950 -13.9905 -13.9902 -7.8819 -7.8811 -5.8492 -5.8483 -5.8352 -5.8349 -3.9344 -3.9343 -1.1645 -1.1612 -1.1193 -1.1178 -1.0903 -1.0886 1.3367 1.3372 1.3486 1.3496 2.6229 2.6237 2.7313 2.7323 2.7641 2.7646 4.4629 4.4631 4.4994 4.5004 4.5416 4.5425 9.2099 9.2102 10.7655 10.7765 10.8350 10.8456 10.9016 10.9092 k = 0.0583 0.0337 0.0953 ( 3745 PWs) bands (ev): -21.3545 -21.3545 -18.3999 -18.3999 -14.0139 -14.0119 -13.9963 -13.9941 -13.9902 -13.9900 -7.8808 -7.8802 -5.8451 -5.8445 -5.8342 -5.8340 -3.9545 -3.9544 -1.1638 -1.1612 -1.1214 -1.1201 -1.0982 -1.0970 1.3280 1.3285 1.3373 1.3382 2.6530 2.6536 2.7396 2.7404 2.7697 2.7701 4.4819 4.4821 4.5118 4.5125 4.5447 4.5454 9.1733 9.1735 10.7676 10.7768 10.8209 10.8306 10.8886 10.8949 k = 0.0500 0.0289 0.0816 ( 3747 PWs) bands (ev): -21.3550 -21.3550 -18.3999 -18.3999 -14.0122 -14.0109 -13.9946 -13.9932 -13.9900 -13.9899 -7.8798 -7.8794 -5.8415 -5.8411 -5.8333 -5.8332 -3.9722 -3.9722 -1.1639 -1.1620 -1.1226 -1.1217 -1.1050 -1.1042 1.3204 1.3209 1.3274 1.3281 2.6784 2.6789 2.7480 2.7486 2.7746 2.7749 4.4985 4.4987 4.5228 4.5234 4.5475 4.5481 9.1408 9.1409 10.7697 10.7770 10.8084 10.8170 10.8778 10.8826 k = 0.0417 0.0241 0.0680 ( 3743 PWs) bands (ev): -21.3554 -21.3554 -18.3999 -18.3999 -14.0108 -14.0101 -13.9930 -13.9922 -13.9898 -13.9898 -7.8789 -7.8787 -5.8383 -5.8381 -5.8325 -5.8325 -3.9874 -3.9874 -1.1646 -1.1634 -1.1231 -1.1226 -1.1106 -1.1101 1.3140 1.3144 1.3189 1.3195 2.6986 2.6990 2.7567 2.7571 2.7787 2.7790 4.5124 4.5126 4.5326 4.5329 4.5501 4.5506 9.1127 9.1127 10.7716 10.7770 10.7977 10.8050 10.8692 10.8724 k = 0.0333 0.0192 0.0544 ( 3735 PWs) bands (ev): -21.3557 -21.3557 -18.3999 -18.3999 -14.0098 -14.0094 -13.9917 -13.9913 -13.9897 -13.9896 -7.8782 -7.8781 -5.8356 -5.8355 -5.8319 -5.8319 -4.0000 -4.0000 -1.1656 -1.1650 -1.1232 -1.1229 -1.1150 -1.1149 1.3087 1.3090 1.3118 1.3123 2.7134 2.7136 2.7658 2.7660 2.7822 2.7824 4.5233 4.5235 4.5411 4.5413 4.5526 4.5529 9.0893 9.0893 10.7730 10.7766 10.7889 10.7949 10.8627 10.8645 k = 0.0250 0.0144 0.0408 ( 3729 PWs) bands (ev): -21.3560 -21.3560 -18.3999 -18.3999 -14.0091 -14.0089 -13.9907 -13.9905 -13.9895 -13.9895 -7.8776 -7.8776 -5.8335 -5.8335 -5.8314 -5.8314 -4.0099 -4.0099 -1.1668 -1.1665 -1.1231 -1.1230 -1.1185 -1.1184 1.3046 1.3048 1.3064 1.3067 2.7233 2.7234 2.7747 2.7748 2.7849 2.7851 4.5311 4.5312 4.5483 4.5484 4.5549 4.5550 9.0709 9.0709 10.7738 10.7760 10.7821 10.7866 10.8579 10.8588 k = 0.0167 0.0096 0.0272 ( 3719 PWs) bands (ev): -21.3562 -21.3562 -18.3999 -18.3999 -14.0086 -14.0086 -13.9900 -13.9899 -13.9895 -13.9895 -7.8772 -7.8772 -5.8320 -5.8320 -5.8310 -5.8310 -4.0170 -4.0170 -1.1678 -1.1678 -1.1230 -1.1230 -1.1209 -1.1209 1.3017 1.3018 1.3024 1.3027 2.7295 2.7295 2.7821 2.7821 2.7869 2.7870 4.5361 4.5362 4.5538 4.5539 4.5568 4.5568 9.0576 9.0576 10.7742 10.7754 10.7774 10.7804 10.8547 10.8550 k = 0.0083 0.0048 0.0136 ( 3719 PWs) bands (ev): -21.3563 -21.3563 -18.3999 -18.3999 -14.0084 -14.0083 -13.9895 -13.9895 -13.9894 -13.9894 -7.8770 -7.8770 -5.8310 -5.8310 -5.8308 -5.8308 -4.0213 -4.0213 -1.1686 -1.1685 -1.1229 -1.1228 -1.1223 -1.1223 1.2999 1.3000 1.3001 1.3002 2.7327 2.7327 2.7869 2.7869 2.7881 2.7882 4.5388 4.5388 4.5573 4.5573 4.5581 4.5581 9.0496 9.0496 10.7743 10.7749 10.7749 10.7764 10.8529 10.8529 k = 0.0000 0.0000 0.0000 ( 3719 PWs) bands (ev): -21.3563 -21.3563 -18.3999 -18.3999 -14.0083 -14.0083 -13.9894 -13.9894 -13.9894 -13.9894 -7.8769 -7.8769 -5.8307 -5.8307 -5.8307 -5.8307 -4.0227 -4.0227 -1.1688 -1.1688 -1.1228 -1.1228 -1.1228 -1.1228 1.2993 1.2993 1.2993 1.2993 2.7338 2.7338 2.7885 2.7885 2.7885 2.7885 4.5397 4.5397 4.5585 4.5585 4.5585 4.5585 9.0469 9.0469 10.7745 10.7745 10.7745 10.7745 10.8523 10.8523 k = 0.0000 0.0000 0.0000 ( 3719 PWs) bands (ev): -21.3563 -21.3563 -18.3999 -18.3999 -14.0083 -14.0083 -13.9894 -13.9894 -13.9894 -13.9894 -7.8769 -7.8769 -5.8307 -5.8307 -5.8307 -5.8307 -4.0227 -4.0227 -1.1688 -1.1688 -1.1228 -1.1228 -1.1228 -1.1228 1.2993 1.2993 1.2993 1.2993 2.7338 2.7338 2.7885 2.7885 2.7885 2.7885 4.5397 4.5397 4.5585 4.5585 4.5585 4.5585 9.0469 9.0469 10.7745 10.7745 10.7745 10.7745 10.8523 10.8523 k = 0.0135 0.0078 0.0055 ( 3719 PWs) bands (ev): -21.3563 -21.3563 -18.3999 -18.3999 -14.0084 -14.0084 -13.9895 -13.9895 -13.9894 -13.9894 -7.8770 -7.8770 -5.8310 -5.8310 -5.8308 -5.8308 -4.0213 -4.0213 -1.1686 -1.1686 -1.1228 -1.1228 -1.1225 -1.1224 1.3000 1.3000 1.3000 1.3002 2.7327 2.7327 2.7869 2.7869 2.7881 2.7882 4.5388 4.5388 4.5573 4.5573 4.5581 4.5581 9.0495 9.0495 10.7746 10.7746 10.7748 10.7764 10.8529 10.8529 k = 0.0270 0.0156 0.0110 ( 3719 PWs) bands (ev): -21.3562 -21.3562 -18.3999 -18.3999 -14.0086 -14.0086 -13.9900 -13.9900 -13.9894 -13.9894 -7.8772 -7.8772 -5.8319 -5.8319 -5.8311 -5.8311 -4.0171 -4.0171 -1.1678 -1.1678 -1.1226 -1.1226 -1.1214 -1.1213 1.3020 1.3020 1.3021 1.3024 2.7295 2.7295 2.7821 2.7821 2.7870 2.7871 4.5361 4.5361 4.5536 4.5536 4.5572 4.5572 9.0574 9.0574 10.7747 10.7747 10.7773 10.7806 10.8548 10.8548 k = 0.0405 0.0234 0.0166 ( 3731 PWs) bands (ev): -21.3560 -21.3560 -18.3999 -18.3999 -14.0090 -14.0090 -13.9906 -13.9906 -13.9895 -13.9895 -7.8776 -7.8776 -5.8333 -5.8333 -5.8316 -5.8315 -4.0101 -4.0101 -1.1665 -1.1665 -1.1223 -1.1223 -1.1195 -1.1194 1.3052 1.3052 1.3056 1.3061 2.7234 2.7234 2.7748 2.7748 2.7852 2.7853 4.5312 4.5312 4.5474 4.5475 4.5561 4.5561 9.0706 9.0706 10.7747 10.7747 10.7820 10.7869 10.8583 10.8583 k = 0.0541 0.0312 0.0221 ( 3740 PWs) bands (ev): -21.3557 -21.3557 -18.3999 -18.3999 -14.0096 -14.0096 -13.9916 -13.9916 -13.9896 -13.9896 -7.8781 -7.8781 -5.8352 -5.8352 -5.8322 -5.8322 -4.0003 -4.0003 -1.1649 -1.1649 -1.1218 -1.1218 -1.1169 -1.1167 1.3098 1.3098 1.3106 1.3113 2.7135 2.7135 2.7662 2.7662 2.7826 2.7828 4.5237 4.5237 4.5389 4.5389 4.5553 4.5553 9.0888 9.0888 10.7742 10.7742 10.7888 10.7954 10.8635 10.8635 k = 0.0676 0.0390 0.0276 ( 3752 PWs) bands (ev): -21.3554 -21.3554 -18.3999 -18.3999 -14.0104 -14.0104 -13.9926 -13.9926 -13.9897 -13.9897 -7.8788 -7.8788 -5.8376 -5.8376 -5.8330 -5.8330 -3.9878 -3.9878 -1.1630 -1.1630 -1.1209 -1.1209 -1.1136 -1.1134 1.3156 1.3156 1.3170 1.3178 2.6985 2.6985 2.7576 2.7576 2.7793 2.7796 4.5136 4.5136 4.5280 4.5281 4.5547 4.5547 9.1119 9.1119 10.7732 10.7732 10.7977 10.8059 10.8708 10.8708 k = 0.0811 0.0468 0.0331 ( 3755 PWs) bands (ev): -21.3550 -21.3550 -18.3999 -18.3999 -14.0116 -14.0116 -13.9938 -13.9938 -13.9898 -13.9898 -7.8796 -7.8796 -5.8405 -5.8405 -5.8340 -5.8340 -3.9728 -3.9728 -1.1610 -1.1610 -1.1196 -1.1196 -1.1096 -1.1093 1.3226 1.3226 1.3248 1.3258 2.6781 2.6781 2.7495 2.7495 2.7752 2.7755 4.5011 4.5011 4.5150 4.5151 4.5545 4.5545 9.1398 9.1398 10.7715 10.7715 10.8086 10.8185 10.8803 10.8803 k = 0.0946 0.0546 0.0386 ( 3755 PWs) bands (ev): -21.3545 -21.3545 -18.3999 -18.3999 -14.0130 -14.0130 -13.9951 -13.9951 -13.9899 -13.9899 -7.8805 -7.8805 -5.8438 -5.8438 -5.8351 -5.8351 -3.9552 -3.9552 -1.1590 -1.1590 -1.1176 -1.1176 -1.1049 -1.1046 1.3310 1.3310 1.3339 1.3351 2.6524 2.6524 2.7419 2.7419 2.7704 2.7708 4.4864 4.4864 4.4999 4.5000 4.5544 4.5544 9.1721 9.1721 10.7691 10.7691 10.8214 10.8330 10.8920 10.8920 k = 0.1081 0.0624 0.0441 ( 3749 PWs) bands (ev): -21.3540 -21.3540 -18.3999 -18.3999 -14.0149 -14.0149 -13.9963 -13.9963 -13.9901 -13.9901 -7.8815 -7.8815 -5.8476 -5.8476 -5.8364 -5.8364 -3.9352 -3.9352 -1.1573 -1.1573 -1.1148 -1.1148 -1.0996 -1.0992 1.3405 1.3405 1.3444 1.3458 2.6221 2.6221 2.7345 2.7345 2.7648 2.7652 4.4696 4.4696 4.4829 4.4830 4.5544 4.5544 9.2085 9.2085 10.7664 10.7664 10.8360 10.8493 10.9058 10.9058 k = 0.1216 0.0702 0.0497 ( 3752 PWs) bands (ev): -21.3534 -21.3534 -18.3999 -18.3999 -14.0172 -14.0172 -13.9974 -13.9974 -13.9903 -13.9903 -7.8827 -7.8827 -5.8516 -5.8516 -5.8378 -5.8378 -3.9130 -3.9130 -1.1560 -1.1560 -1.1111 -1.1111 -1.0936 -1.0932 1.3512 1.3512 1.3562 1.3577 2.5877 2.5877 2.7269 2.7269 2.7583 2.7588 4.4510 4.4510 4.4640 4.4642 4.5546 4.5546 9.2487 9.2487 10.7635 10.7635 10.8524 10.8674 10.9217 10.9217 k = 0.1351 0.0780 0.0552 ( 3743 PWs) bands (ev): -21.3528 -21.3528 -18.3999 -18.3999 -14.0199 -14.0199 -13.9984 -13.9984 -13.9905 -13.9905 -7.8840 -7.8840 -5.8560 -5.8560 -5.8394 -5.8394 -3.8886 -3.8886 -1.1552 -1.1552 -1.1064 -1.1064 -1.0870 -1.0865 1.3630 1.3630 1.3693 1.3709 2.5497 2.5497 2.7189 2.7189 2.7511 2.7516 4.4307 4.4307 4.4436 4.4438 4.5548 4.5548 9.2922 9.2922 10.7608 10.7608 10.8703 10.8871 10.9395 10.9395 k = 0.1486 0.0858 0.0607 ( 3737 PWs) bands (ev): -21.3521 -21.3521 -18.3998 -18.3998 -14.0230 -14.0230 -13.9993 -13.9993 -13.9907 -13.9907 -7.8853 -7.8853 -5.8606 -5.8606 -5.8411 -5.8410 -3.8623 -3.8623 -1.1549 -1.1549 -1.1007 -1.1007 -1.0798 -1.0793 1.3760 1.3760 1.3836 1.3853 2.5086 2.5086 2.7102 2.7102 2.7430 2.7436 4.4089 4.4089 4.4217 4.4219 4.5551 4.5551 9.3384 9.3384 10.7590 10.7590 10.8896 10.9082 10.9589 10.9589 k = 0.1622 0.0936 0.0662 ( 3737 PWs) bands (ev): -21.3514 -21.3514 -18.3998 -18.3998 -14.0264 -14.0264 -14.0001 -14.0001 -13.9909 -13.9909 -7.8867 -7.8867 -5.8654 -5.8654 -5.8429 -5.8428 -3.8341 -3.8341 -1.1550 -1.1550 -1.0941 -1.0941 -1.0721 -1.0716 1.3900 1.3900 1.3990 1.4009 2.4647 2.4647 2.7009 2.7009 2.7340 2.7347 4.3859 4.3859 4.3985 4.3987 4.5554 4.5554 9.3868 9.3868 10.7586 10.7586 10.9103 10.9307 10.9799 10.9799 k = 0.1757 0.1014 0.0717 ( 3738 PWs) bands (ev): -21.3506 -21.3506 -18.3998 -18.3998 -14.0302 -14.0302 -14.0008 -14.0008 -13.9911 -13.9911 -7.8882 -7.8882 -5.8704 -5.8704 -5.8448 -5.8447 -3.8043 -3.8043 -1.1556 -1.1556 -1.0867 -1.0867 -1.0639 -1.0634 1.4050 1.4050 1.4156 1.4176 2.4184 2.4184 2.6909 2.6909 2.7242 2.7249 4.3617 4.3617 4.3743 4.3745 4.5558 4.5558 9.4366 9.4366 10.7603 10.7603 10.9321 10.9544 11.0022 11.0022 k = 0.1892 0.1092 0.0772 ( 3744 PWs) bands (ev): -21.3498 -21.3498 -18.3998 -18.3998 -14.0343 -14.0343 -14.0014 -14.0014 -13.9914 -13.9914 -7.8898 -7.8898 -5.8755 -5.8755 -5.8468 -5.8467 -3.7730 -3.7730 -1.1565 -1.1565 -1.0786 -1.0786 -1.0553 -1.0548 1.4210 1.4210 1.4332 1.4353 2.3700 2.3700 2.6801 2.6801 2.7134 2.7143 4.3367 4.3367 4.3492 4.3495 4.5562 4.5562 9.4869 9.4869 10.7649 10.7649 10.9550 10.9791 11.0256 11.0256 k = 0.2027 0.1170 0.0828 ( 3741 PWs) bands (ev): -21.3489 -21.3489 -18.3998 -18.3998 -14.0386 -14.0386 -14.0019 -14.0019 -13.9917 -13.9916 -7.8914 -7.8914 -5.8806 -5.8806 -5.8488 -5.8487 -3.7405 -3.7405 -1.1576 -1.1576 -1.0699 -1.0699 -1.0464 -1.0458 1.4380 1.4380 1.4518 1.4541 2.3200 2.3200 2.6684 2.6684 2.7018 2.7027 4.3110 4.3110 4.3235 4.3238 4.5566 4.5566 9.5368 9.5368 10.7734 10.7734 10.9787 11.0047 11.0500 11.0500 k = 0.2162 0.1248 0.0883 ( 3744 PWs) bands (ev): -21.3481 -21.3481 -18.3997 -18.3997 -14.0430 -14.0430 -14.0024 -14.0024 -13.9919 -13.9919 -7.8931 -7.8931 -5.8858 -5.8858 -5.8509 -5.8508 -3.7069 -3.7069 -1.1589 -1.1589 -1.0608 -1.0608 -1.0371 -1.0365 1.4558 1.4558 1.4714 1.4738 2.2687 2.2687 2.6560 2.6560 2.6892 2.6902 4.2849 4.2849 4.2974 4.2976 4.5571 4.5571 9.5852 9.5852 10.7868 10.7868 11.0031 11.0310 11.0753 11.0753 k = 0.2297 0.1326 0.0938 ( 3738 PWs) bands (ev): -21.3472 -21.3472 -18.3997 -18.3997 -14.0476 -14.0476 -14.0028 -14.0028 -13.9922 -13.9922 -7.8947 -7.8947 -5.8910 -5.8910 -5.8530 -5.8529 -3.6724 -3.6724 -1.1604 -1.1604 -1.0513 -1.0513 -1.0275 -1.0269 1.4744 1.4744 1.4918 1.4943 2.2164 2.2164 2.6426 2.6426 2.6756 2.6767 4.2585 4.2585 4.2710 4.2713 4.5576 4.5576 9.6312 9.6312 10.8061 10.8061 11.0280 11.0578 11.1012 11.1012 k = 0.2432 0.1404 0.0993 ( 3744 PWs) bands (ev): -21.3463 -21.3463 -18.3997 -18.3997 -14.0523 -14.0523 -14.0033 -14.0033 -13.9925 -13.9924 -7.8964 -7.8964 -5.8960 -5.8960 -5.8552 -5.8551 -3.6373 -3.6373 -1.1620 -1.1620 -1.0415 -1.0415 -1.0177 -1.0171 1.4938 1.4938 1.5130 1.5156 2.1636 2.1636 2.6284 2.6284 2.6612 2.6624 4.2321 4.2321 4.2446 4.2449 4.5580 4.5580 9.6735 9.6735 10.8325 10.8325 11.0534 11.0851 11.1275 11.1275 k = 0.2568 0.1482 0.1048 ( 3741 PWs) bands (ev): -21.3454 -21.3454 -18.3997 -18.3997 -14.0570 -14.0570 -14.0037 -14.0037 -13.9927 -13.9927 -7.8981 -7.8981 -5.9011 -5.9011 -5.8573 -5.8573 -3.6017 -3.6017 -1.1637 -1.1637 -1.0314 -1.0314 -1.0078 -1.0072 1.5139 1.5139 1.5350 1.5377 2.1105 2.1105 2.6134 2.6134 2.6458 2.6471 4.2059 4.2059 4.2184 4.2187 4.5585 4.5585 9.7112 9.7112 10.8668 10.8668 11.0789 11.1125 11.1542 11.1542 k = 0.2703 0.1560 0.1103 ( 3741 PWs) bands (ev): -21.3445 -21.3445 -18.3996 -18.3996 -14.0617 -14.0617 -14.0040 -14.0040 -13.9930 -13.9930 -7.8997 -7.8997 -5.9059 -5.9059 -5.8595 -5.8594 -3.5659 -3.5659 -1.1655 -1.1655 -1.0213 -1.0213 -0.9978 -0.9972 1.5345 1.5345 1.5576 1.5604 2.0576 2.0576 2.5976 2.5976 2.6296 2.6309 4.1800 4.1800 4.1925 4.1928 4.5590 4.5590 9.7438 9.7438 10.9096 10.9096 11.1046 11.1400 11.1811 11.1811 k = 0.2838 0.1638 0.1159 ( 3735 PWs) bands (ev): -21.3436 -21.3436 -18.3996 -18.3996 -14.0664 -14.0664 -14.0044 -14.0044 -13.9933 -13.9932 -7.9014 -7.9014 -5.9107 -5.9107 -5.8616 -5.8615 -3.5302 -3.5302 -1.1673 -1.1673 -1.0112 -1.0112 -0.9878 -0.9872 1.5557 1.5557 1.5808 1.5836 2.0052 2.0052 2.5809 2.5809 2.6125 2.6139 4.1547 4.1547 4.1673 4.1675 4.5595 4.5595 9.7706 9.7706 10.9614 10.9614 11.1302 11.1674 11.2081 11.2081 k = 0.2973 0.1716 0.1214 ( 3726 PWs) bands (ev): -21.3428 -21.3428 -18.3996 -18.3996 -14.0710 -14.0710 -14.0047 -14.0047 -13.9935 -13.9935 -7.9030 -7.9030 -5.9152 -5.9152 -5.8637 -5.8636 -3.4948 -3.4948 -1.1691 -1.1691 -1.0011 -1.0011 -0.9780 -0.9774 1.5773 1.5773 1.6044 1.6073 1.9536 1.9536 2.5636 2.5636 2.5946 2.5961 4.1301 4.1301 4.1427 4.1430 4.5599 4.5599 9.7918 9.7918 11.0218 11.0218 11.1555 11.1944 11.2353 11.2353 k = 0.3108 0.1794 0.1269 ( 3738 PWs) bands (ev): -21.3419 -21.3419 -18.3996 -18.3996 -14.0754 -14.0754 -14.0050 -14.0050 -13.9938 -13.9938 -7.9045 -7.9045 -5.9196 -5.9196 -5.8657 -5.8657 -3.4600 -3.4600 -1.1710 -1.1710 -0.9912 -0.9912 -0.9682 -0.9677 1.5992 1.5992 1.6284 1.6314 1.9033 1.9033 2.5456 2.5456 2.5759 2.5775 4.1064 4.1064 4.1191 4.1194 4.5604 4.5604 9.8076 9.8076 11.0901 11.0901 11.1804 11.2208 11.2628 11.2628 k = 0.3243 0.1872 0.1324 ( 3747 PWs) bands (ev): -21.3411 -21.3411 -18.3995 -18.3995 -14.0798 -14.0798 -14.0053 -14.0053 -13.9940 -13.9940 -7.9060 -7.9060 -5.9237 -5.9237 -5.8677 -5.8676 -3.4259 -3.4259 -1.1728 -1.1728 -0.9815 -0.9815 -0.9587 -0.9582 1.6213 1.6213 1.6527 1.6556 1.8546 1.8546 2.5270 2.5270 2.5566 2.5583 4.0837 4.0837 4.0965 4.0968 4.5608 4.5608 9.8186 9.8186 11.1645 11.1645 11.2049 11.2466 11.2917 11.2917 k = 0.3378 0.1951 0.1379 ( 3753 PWs) bands (ev): -21.3403 -21.3403 -18.3995 -18.3995 -14.0839 -14.0839 -14.0056 -14.0056 -13.9943 -13.9942 -7.9075 -7.9075 -5.9276 -5.9276 -5.8696 -5.8695 -3.3930 -3.3930 -1.1746 -1.1746 -0.9721 -0.9721 -0.9496 -0.9490 1.6435 1.6435 1.6771 1.6800 1.8079 1.8079 2.5080 2.5080 2.5368 2.5385 4.0623 4.0623 4.0751 4.0754 4.5612 4.5612 9.8254 9.8254 11.2287 11.2397 11.2397 11.2715 11.3264 11.3264 k = 0.3514 0.2029 0.1434 ( 3747 PWs) bands (ev): -21.3396 -21.3396 -18.3995 -18.3995 -14.0879 -14.0879 -14.0058 -14.0058 -13.9945 -13.9945 -7.9088 -7.9088 -5.9313 -5.9313 -5.8714 -5.8713 -3.3613 -3.3613 -1.1764 -1.1764 -0.9631 -0.9631 -0.9408 -0.9403 1.6654 1.6654 1.7014 1.7043 1.7635 1.7635 2.4887 2.4887 2.5166 2.5183 4.0421 4.0421 4.0551 4.0553 4.5616 4.5616 9.8288 9.8288 11.2517 11.2952 11.2994 11.2994 11.3820 11.3820 k = 0.3649 0.2107 0.1490 ( 3738 PWs) bands (ev): -21.3389 -21.3389 -18.3995 -18.3995 -14.0916 -14.0916 -14.0061 -14.0061 -13.9947 -13.9947 -7.9101 -7.9101 -5.9347 -5.9347 -5.8730 -5.8730 -3.3313 -3.3313 -1.1781 -1.1781 -0.9546 -0.9546 -0.9325 -0.9320 1.6860 1.6860 1.7228 1.7228 1.7255 1.7284 2.4693 2.4693 2.4962 2.4980 4.0234 4.0234 4.0364 4.0366 4.5620 4.5620 9.8295 9.8295 11.2738 11.3176 11.3355 11.3355 11.4654 11.4654 k = 0.3784 0.2185 0.1545 ( 3738 PWs) bands (ev): -21.3383 -21.3383 -18.3995 -18.3995 -14.0950 -14.0950 -14.0063 -14.0063 -13.9949 -13.9949 -7.9112 -7.9112 -5.9378 -5.9378 -5.8746 -5.8745 -3.3032 -3.3032 -1.1798 -1.1798 -0.9467 -0.9467 -0.9247 -0.9242 1.6792 1.6792 1.7120 1.7120 1.7492 1.7520 2.4500 2.4500 2.4758 2.4776 4.0061 4.0061 4.0193 4.0195 4.5624 4.5624 9.8283 9.8283 11.2948 11.3385 11.3612 11.3612 11.5620 11.5620 k = 0.3919 0.2263 0.1600 ( 3750 PWs) bands (ev): -21.3377 -21.3377 -18.3994 -18.3994 -14.0981 -14.0981 -14.0065 -14.0065 -13.9951 -13.9950 -7.9123 -7.9123 -5.9406 -5.9406 -5.8760 -5.8760 -3.2772 -3.2772 -1.1813 -1.1813 -0.9393 -0.9393 -0.9175 -0.9171 1.6448 1.6448 1.7313 1.7313 1.7722 1.7749 2.4310 2.4310 2.4556 2.4574 3.9905 3.9905 4.0038 4.0040 4.5627 4.5627 9.8258 9.8258 11.3148 11.3575 11.3829 11.3829 11.6633 11.6633 k = 0.4054 0.2341 0.1655 ( 3750 PWs) bands (ev): -21.3371 -21.3371 -18.3994 -18.3994 -14.1010 -14.1010 -14.0066 -14.0066 -13.9952 -13.9952 -7.9133 -7.9133 -5.9430 -5.9430 -5.8773 -5.8773 -3.2535 -3.2535 -1.1827 -1.1827 -0.9327 -0.9327 -0.9110 -0.9106 1.6127 1.6127 1.7509 1.7509 1.7943 1.7968 2.4128 2.4128 2.4361 2.4378 3.9766 3.9766 3.9900 3.9901 4.5630 4.5630 9.8224 9.8224 11.3334 11.3744 11.4018 11.4018 11.7560 11.7560 k = 0.4189 0.2419 0.1710 ( 3750 PWs) bands (ev): -21.3367 -21.3367 -18.3994 -18.3994 -14.1035 -14.1035 -14.0068 -14.0068 -13.9954 -13.9954 -7.9141 -7.9141 -5.9452 -5.9452 -5.8784 -5.8784 -3.2325 -3.2325 -1.1840 -1.1840 -0.9268 -0.9268 -0.9052 -0.9049 1.5841 1.5841 1.7693 1.7693 1.8150 1.8174 2.3955 2.3955 2.4176 2.4192 3.9644 3.9644 3.9779 3.9780 4.5632 4.5632 9.8186 9.8186 11.3507 11.3890 11.4185 11.4185 11.7662 11.7771 k = 0.4324 0.2497 0.1765 ( 3756 PWs) bands (ev): -21.3363 -21.3363 -18.3994 -18.3994 -14.1056 -14.1056 -14.0069 -14.0069 -13.9955 -13.9955 -7.9148 -7.9148 -5.9471 -5.9471 -5.8794 -5.8794 -3.2143 -3.2143 -1.1852 -1.1852 -0.9217 -0.9217 -0.9002 -0.9000 1.5594 1.5594 1.7861 1.7861 1.8340 1.8361 2.3797 2.3797 2.4005 2.4020 3.9540 3.9540 3.9676 3.9677 4.5635 4.5635 9.8149 9.8149 11.3665 11.4010 11.4330 11.4330 11.7571 11.7702 k = 0.4459 0.2575 0.1821 ( 3741 PWs) bands (ev): -21.3359 -21.3359 -18.3994 -18.3994 -14.1074 -14.1074 -14.0070 -14.0070 -13.9956 -13.9956 -7.9154 -7.9154 -5.9486 -5.9486 -5.8802 -5.8802 -3.1992 -3.1992 -1.1861 -1.1861 -0.9174 -0.9174 -0.8961 -0.8958 1.5389 1.5389 1.8007 1.8007 1.8507 1.8525 2.3659 2.3659 2.3853 2.3867 3.9455 3.9455 3.9591 3.9592 4.5637 4.5637 9.8114 9.8114 11.3806 11.4102 11.4451 11.4451 11.7505 11.7623 k = 0.4595 0.2653 0.1876 ( 3747 PWs) bands (ev): -21.3357 -21.3357 -18.3994 -18.3994 -14.1088 -14.1088 -14.0071 -14.0071 -13.9957 -13.9957 -7.9159 -7.9159 -5.9498 -5.9498 -5.8808 -5.8808 -3.1872 -3.1872 -1.1869 -1.1869 -0.9141 -0.9141 -0.8928 -0.8926 1.5228 1.5228 1.8128 1.8128 1.8646 1.8660 2.3544 2.3544 2.3728 2.3738 3.9388 3.9388 3.9525 3.9526 4.5638 4.5638 9.8085 9.8085 11.3929 11.4164 11.4547 11.4547 11.7463 11.7555 k = 0.4730 0.2731 0.1931 ( 3762 PWs) bands (ev): -21.3355 -21.3355 -18.3994 -18.3994 -14.1098 -14.1098 -14.0072 -14.0072 -13.9957 -13.9957 -7.9162 -7.9162 -5.9506 -5.9506 -5.8813 -5.8813 -3.1785 -3.1785 -1.1874 -1.1874 -0.9117 -0.9117 -0.8904 -0.8903 1.5112 1.5112 1.8219 1.8219 1.8752 1.8762 2.3457 2.3457 2.3633 2.3640 3.9340 3.9340 3.9478 3.9478 4.5639 4.5639 9.8063 9.8063 11.4032 11.4195 11.4618 11.4618 11.7447 11.7504 k = 0.4865 0.2809 0.1986 ( 3750 PWs) bands (ev): -21.3354 -21.3354 -18.3994 -18.3994 -14.1104 -14.1104 -14.0072 -14.0072 -13.9957 -13.9957 -7.9164 -7.9164 -5.9512 -5.9512 -5.8815 -5.8815 -3.1733 -3.1733 -1.1878 -1.1878 -0.9103 -0.9103 -0.8890 -0.8889 1.5042 1.5042 1.8275 1.8275 1.8819 1.8824 2.3404 2.3404 2.3575 2.3578 3.9312 3.9312 3.9449 3.9450 4.5640 4.5640 9.8049 9.8049 11.4113 11.4196 11.4660 11.4660 11.7455 11.7473 k = 0.5000 0.2887 0.2041 ( 3750 PWs) bands (ev): -21.3353 -21.3353 -18.3994 -18.3994 -14.1106 -14.1106 -14.0072 -14.0072 -13.9958 -13.9958 -7.9165 -7.9165 -5.9513 -5.9513 -5.8816 -5.8816 -3.1715 -3.1715 -1.1879 -1.1879 -0.9098 -0.9098 -0.8885 -0.8885 1.5018 1.5018 1.8294 1.8294 1.8843 1.8843 2.3385 2.3385 2.3556 2.3556 3.9302 3.9302 3.9440 3.9440 4.5640 4.5640 9.8044 9.8044 11.4168 11.4168 11.4675 11.4675 11.7462 11.7463 k = 0.5000 0.2887 0.2041 ( 3750 PWs) bands (ev): -21.3353 -21.3353 -18.3994 -18.3994 -14.1106 -14.1106 -14.0072 -14.0072 -13.9958 -13.9958 -7.9165 -7.9165 -5.9513 -5.9513 -5.8816 -5.8816 -3.1715 -3.1715 -1.1879 -1.1879 -0.9098 -0.9098 -0.8885 -0.8885 1.5018 1.5018 1.8294 1.8294 1.8843 1.8843 2.3385 2.3385 2.3556 2.3556 3.9302 3.9302 3.9440 3.9440 4.5640 4.5640 9.8044 9.8044 11.4168 11.4168 11.4675 11.4675 11.7462 11.7466 k = 0.5048 0.2748 0.2120 ( 3750 PWs) bands (ev): -21.3353 -21.3353 -18.3993 -18.3993 -14.1113 -14.1102 -14.0078 -14.0067 -13.9958 -13.9958 -7.9175 -7.9153 -5.9525 -5.9497 -5.8815 -5.8815 -3.1713 -3.1709 -1.1902 -1.1888 -0.9094 -0.9086 -0.8878 -0.8877 1.5008 1.5016 1.8289 1.8306 1.8847 1.8847 2.3384 2.3385 2.3555 2.3555 3.9299 3.9301 3.9438 3.9438 4.5629 4.5631 9.8035 9.8057 11.4162 11.4163 11.4617 11.4722 11.7409 11.7458 k = 0.5096 0.2609 0.2198 ( 3749 PWs) bands (ev): -21.3353 -21.3353 -18.3992 -18.3992 -14.1123 -14.1102 -14.0085 -14.0062 -13.9959 -13.9959 -7.9183 -7.9139 -5.9533 -5.9477 -5.8812 -5.8812 -3.1702 -3.1695 -1.1956 -1.1929 -0.9076 -0.9060 -0.8856 -0.8855 1.4985 1.5000 1.8293 1.8326 1.8857 1.8858 2.3381 2.3384 2.3553 2.3553 3.9291 3.9295 3.9432 3.9432 4.5598 4.5602 9.8031 9.8074 11.4143 11.4149 11.4554 11.4756 11.7280 11.7372 k = 0.5144 0.2470 0.2277 ( 3747 PWs) bands (ev): -21.3352 -21.3352 -18.3990 -18.3990 -14.1136 -14.1106 -14.0092 -14.0058 -13.9961 -13.9960 -7.9190 -7.9124 -5.9537 -5.9454 -5.8807 -5.8807 -3.1683 -3.1672 -1.2039 -1.2000 -0.9046 -0.9025 -0.8820 -0.8817 1.4950 1.4972 1.8304 1.8351 1.8876 1.8879 2.3375 2.3380 2.3549 2.3550 3.9277 3.9284 3.9423 3.9425 4.5548 4.5554 9.8031 9.8095 11.4102 11.4123 11.4493 11.4781 11.7097 11.7216 k = 0.5192 0.2332 0.2355 ( 3751 PWs) bands (ev): -21.3352 -21.3352 -18.3987 -18.3987 -14.1152 -14.1113 -14.0100 -14.0055 -13.9963 -13.9962 -7.9194 -7.9108 -5.9536 -5.9427 -5.8800 -5.8799 -3.1655 -3.1640 -1.2147 -1.2097 -0.9007 -0.8983 -0.8769 -0.8762 1.4904 1.4932 1.8321 1.8378 1.8903 1.8910 2.3366 2.3371 2.3546 2.3546 3.9255 3.9265 3.9414 3.9418 4.5479 4.5486 9.8035 9.8120 11.4034 11.4085 11.4444 11.4799 11.6873 11.7007 k = 0.5240 0.2193 0.2434 ( 3745 PWs) bands (ev): -21.3351 -21.3351 -18.3983 -18.3983 -14.1171 -14.1123 -14.0108 -14.0052 -13.9966 -13.9965 -7.9197 -7.9090 -5.9532 -5.9398 -5.8792 -5.8789 -3.1618 -3.1601 -1.2277 -1.2218 -0.8962 -0.8938 -0.8703 -0.8691 1.4850 1.4881 1.8342 1.8405 1.8941 1.8953 2.3351 2.3357 2.3544 2.3544 3.9225 3.9239 3.9407 3.9413 4.5393 4.5401 9.8043 9.8149 11.3939 11.4031 11.4408 11.4814 11.6622 11.6760 k = 0.5288 0.2054 0.2512 ( 3751 PWs) bands (ev): -21.3350 -21.3350 -18.3978 -18.3978 -14.1192 -14.1136 -14.0116 -14.0050 -13.9969 -13.9968 -7.9198 -7.9071 -5.9523 -5.9365 -5.8781 -5.8777 -3.1574 -3.1554 -1.2425 -1.2359 -0.8913 -0.8890 -0.8624 -0.8607 1.4786 1.4821 1.8364 1.8430 1.8989 1.9010 2.3330 2.3336 2.3544 2.3544 3.9187 3.9205 3.9402 3.9411 4.5289 4.5300 9.8056 9.8182 11.3827 11.3958 11.4378 11.4830 11.6356 11.6489 k = 0.5337 0.1915 0.2591 ( 3745 PWs) bands (ev): -21.3348 -21.3348 -18.3972 -18.3972 -14.1216 -14.1153 -14.0124 -14.0050 -13.9973 -13.9972 -7.9197 -7.9050 -5.9511 -5.9331 -5.8769 -5.8762 -3.1522 -3.1499 -1.2589 -1.2516 -0.8859 -0.8838 -0.8535 -0.8514 1.4717 1.4753 1.8386 1.8451 1.9049 1.9079 2.3300 2.3306 2.3546 2.3546 3.9144 3.9164 3.9398 3.9409 4.5169 4.5182 9.8074 9.8218 11.3706 11.3865 11.4342 11.4849 11.6087 11.6207 k = 0.5385 0.1776 0.2669 ( 3747 PWs) bands (ev): -21.3347 -21.3347 -18.3966 -18.3966 -14.1242 -14.1173 -14.0133 -14.0050 -13.9978 -13.9976 -7.9194 -7.9029 -5.9496 -5.9295 -5.8756 -5.8745 -3.1462 -3.1436 -1.2765 -1.2687 -0.8802 -0.8782 -0.8440 -0.8415 1.4642 1.4679 1.8405 1.8468 1.9121 1.9160 2.3263 2.3267 2.3550 2.3551 3.9095 3.9119 3.9396 3.9409 4.5036 4.5051 9.8097 9.8258 11.3585 11.3749 11.4285 11.4869 11.5828 11.5929 k = 0.5433 0.1638 0.2748 ( 3739 PWs) bands (ev): -21.3345 -21.3345 -18.3960 -18.3959 -14.1270 -14.1195 -14.0141 -14.0050 -13.9983 -13.9980 -7.9190 -7.9008 -5.9477 -5.9258 -5.8741 -5.8726 -3.1394 -3.1367 -1.2951 -1.2868 -0.8740 -0.8721 -0.8340 -0.8312 1.4562 1.4599 1.8422 1.8481 1.9204 1.9253 2.3217 2.3219 2.3555 2.3557 3.9045 3.9071 3.9394 3.9409 4.4890 4.4907 9.8125 9.8302 11.3467 11.3605 11.4191 11.4887 11.5600 11.5668 k = 0.5481 0.1499 0.2826 ( 3737 PWs) bands (ev): -21.3344 -21.3344 -18.3952 -18.3952 -14.1300 -14.1220 -14.0148 -14.0052 -13.9988 -13.9984 -7.9184 -7.8985 -5.9456 -5.9221 -5.8725 -5.8704 -3.1320 -3.1292 -1.3144 -1.3058 -0.8674 -0.8656 -0.8238 -0.8208 1.4481 1.4516 1.8436 1.8491 1.9297 1.9353 2.3162 2.3163 2.3561 2.3564 3.8994 3.9022 3.9391 3.9409 4.4734 4.4753 9.8158 9.8349 11.3357 11.3428 11.4041 11.4893 11.5422 11.5448 k = 0.5529 0.1360 0.2905 ( 3735 PWs) bands (ev): -21.3342 -21.3342 -18.3944 -18.3944 -14.1331 -14.1248 -14.0156 -14.0054 -13.9993 -13.9989 -7.9177 -7.8963 -5.9432 -5.9183 -5.8708 -5.8681 -3.1240 -3.1210 -1.3344 -1.3255 -0.8604 -0.8587 -0.8135 -0.8103 1.4397 1.4430 1.8447 1.8498 1.9398 1.9461 2.3095 2.3100 2.3568 2.3571 3.8945 3.8975 3.9388 3.9407 4.4569 4.4590 9.8196 9.8401 11.3213 11.3253 11.3830 11.4863 11.5300 11.5304 k = 0.5577 0.1221 0.2983 ( 3738 PWs) bands (ev): -21.3340 -21.3340 -18.3936 -18.3936 -14.1363 -14.1277 -14.0164 -14.0057 -13.9999 -13.9994 -7.9168 -7.8940 -5.9406 -5.9146 -5.8690 -5.8655 -3.1154 -3.1124 -1.3548 -1.3457 -0.8531 -0.8513 -0.8032 -0.8000 1.4313 1.4344 1.8456 1.8502 1.9505 1.9573 2.3020 2.3029 2.3573 2.3577 3.8899 3.8931 3.9383 3.9405 4.4398 4.4421 9.8240 9.8456 11.2957 11.3142 11.3579 11.4786 11.5239 11.5244 k = 0.5625 0.1083 0.3062 ( 3724 PWs) bands (ev): -21.3338 -21.3338 -18.3928 -18.3928 -14.1395 -14.1307 -14.0171 -14.0061 -14.0005 -13.9999 -7.9159 -7.8918 -5.9378 -5.9110 -5.8671 -5.8627 -3.1064 -3.1033 -1.3755 -1.3662 -0.8453 -0.8436 -0.7932 -0.7898 1.4229 1.4258 1.8463 1.8506 1.9617 1.9687 2.2936 2.2951 2.3578 2.3583 3.8859 3.8892 3.9376 3.9400 4.4223 4.4249 9.8289 9.8516 11.2660 11.2978 11.3352 11.4692 11.5214 11.5249 k = 0.5673 0.0944 0.3140 ( 3732 PWs) bands (ev): -21.3336 -21.3336 -18.3919 -18.3919 -14.1428 -14.1339 -14.0177 -14.0065 -14.0010 -14.0005 -7.9148 -7.8896 -5.9349 -5.9074 -5.8652 -5.8598 -3.0969 -3.0938 -1.3962 -1.3868 -0.8373 -0.8356 -0.7834 -0.7800 1.4147 1.4172 1.8468 1.8508 1.9731 1.9802 2.2846 2.2867 2.3580 2.3586 3.8826 3.8860 3.9367 3.9392 4.4047 4.4075 9.8344 9.8579 11.2330 11.2700 11.3224 11.4612 11.5212 11.5282 k = 0.5721 0.0805 0.3219 ( 3736 PWs) bands (ev): -21.3334 -21.3334 -18.3910 -18.3910 -14.1461 -14.1371 -14.0184 -14.0070 -14.0016 -14.0010 -7.9137 -7.8874 -5.9318 -5.9040 -5.8632 -5.8568 -3.0872 -3.0842 -1.4169 -1.4074 -0.8291 -0.8273 -0.7739 -0.7704 1.4067 1.4089 1.8472 1.8508 1.9845 1.9915 2.2749 2.2778 2.3581 2.3588 3.8800 3.8835 3.9355 3.9382 4.3871 4.3902 9.8405 9.8647 11.1973 11.2349 11.3167 11.4554 11.5226 11.5325 k = 0.5769 0.0666 0.3297 ( 3736 PWs) bands (ev): -21.3333 -21.3333 -18.3902 -18.3902 -14.1494 -14.1403 -14.0190 -14.0075 -14.0021 -14.0016 -7.9124 -7.8853 -5.9287 -5.9007 -5.8613 -5.8538 -3.0774 -3.0744 -1.4373 -1.4279 -0.8206 -0.8188 -0.7648 -0.7613 1.3990 1.4010 1.8474 1.8508 1.9957 2.0023 2.2649 2.2687 2.3579 2.3586 3.8785 3.8820 3.9339 3.9368 4.3699 4.3731 9.8472 9.8719 11.1599 11.1967 11.3143 11.4518 11.5249 11.5373 k = 0.5817 0.0527 0.3376 ( 3736 PWs) bands (ev): -21.3331 -21.3331 -18.3893 -18.3893 -14.1526 -14.1435 -14.0196 -14.0081 -14.0027 -14.0021 -7.9112 -7.8833 -5.9255 -5.8975 -5.8593 -5.8507 -3.0675 -3.0646 -1.4574 -1.4480 -0.8120 -0.8103 -0.7561 -0.7526 1.3918 1.3935 1.8475 1.8507 2.0062 2.0123 2.2548 2.2596 2.3574 2.3582 3.8780 3.8815 3.9320 3.9351 4.3532 4.3567 9.8543 9.8794 11.1215 11.1574 11.3139 11.4501 11.5276 11.5421 k = 0.5865 0.0389 0.3454 ( 3735 PWs) bands (ev): -21.3329 -21.3329 -18.3884 -18.3884 -14.1556 -14.1467 -14.0201 -14.0087 -14.0032 -14.0026 -7.9098 -7.8814 -5.9223 -5.8945 -5.8574 -5.8478 -3.0578 -3.0551 -1.4769 -1.4676 -0.8034 -0.8016 -0.7479 -0.7443 1.3851 1.3864 1.8475 1.8504 2.0157 2.0211 2.2450 2.2509 2.3566 2.3575 3.8787 3.8822 3.9297 3.9330 4.3373 4.3410 9.8620 9.8873 11.0826 11.1177 11.3151 11.4499 11.5304 11.5468 k = 0.5913 0.0250 0.3533 ( 3743 PWs) bands (ev): -21.3327 -21.3327 -18.3876 -18.3876 -14.1585 -14.1497 -14.0207 -14.0094 -14.0037 -14.0032 -7.9085 -7.8795 -5.9190 -5.8916 -5.8556 -5.8449 -3.0484 -3.0459 -1.4958 -1.4865 -0.7949 -0.7930 -0.7402 -0.7366 1.3789 1.3800 1.8472 1.8500 2.0236 2.0282 2.2360 2.2432 2.3555 2.3565 3.8805 3.8840 3.9272 3.9306 4.3223 4.3262 9.8700 9.8954 11.0439 11.0783 11.3173 11.4507 11.5332 11.5511 k = 0.5962 0.0111 0.3611 ( 3743 PWs) bands (ev): -21.3326 -21.3326 -18.3868 -18.3868 -14.1613 -14.1525 -14.0211 -14.0100 -14.0041 -14.0037 -7.9071 -7.8779 -5.9159 -5.8888 -5.8538 -5.8423 -3.0396 -3.0372 -1.5137 -1.5046 -0.7864 -0.7845 -0.7330 -0.7294 1.3734 1.3743 1.8468 1.8494 2.0295 2.0331 2.2285 2.2371 2.3542 2.3553 3.8836 3.8869 3.9244 3.9279 4.3085 4.3125 9.8783 9.9037 11.0060 11.0398 11.3204 11.4523 11.5356 11.5549 k = 0.6010-0.0028 0.3690 ( 3750 PWs) bands (ev): -21.3324 -21.3324 -18.3861 -18.3861 -14.1638 -14.1552 -14.0216 -14.0107 -14.0046 -14.0042 -7.9058 -7.8763 -5.9127 -5.8861 -5.8521 -5.8398 -3.0315 -3.0292 -1.5306 -1.5217 -0.7781 -0.7761 -0.7264 -0.7229 1.3686 1.3693 1.8461 1.8486 2.0326 2.0352 2.2231 2.2329 2.3526 2.3538 3.8879 3.8911 3.9214 3.9249 4.2958 4.3000 9.8868 9.9121 10.9692 11.0024 11.3242 11.4544 11.5376 11.5582 k = 0.6058-0.0167 0.3768 ( 3757 PWs) bands (ev): -21.3323 -21.3323 -18.3854 -18.3854 -14.1660 -14.1576 -14.0220 -14.0113 -14.0050 -14.0046 -7.9044 -7.8749 -5.9096 -5.8835 -5.8506 -5.8376 -3.0243 -3.0222 -1.5463 -1.5375 -0.7701 -0.7681 -0.7204 -0.7169 1.3647 1.3652 1.8451 1.8474 2.0325 2.0343 2.2205 2.2314 2.3508 2.3521 3.8934 3.8962 3.9185 3.9219 4.2845 4.2887 9.8953 9.9203 10.9340 10.9667 11.3283 11.4567 11.5391 11.5606 k = 0.6106-0.0305 0.3847 ( 3759 PWs) bands (ev): -21.3322 -21.3322 -18.3847 -18.3847 -14.1680 -14.1598 -14.0224 -14.0119 -14.0054 -14.0051 -7.9031 -7.8737 -5.9066 -5.8810 -5.8492 -5.8358 -3.0182 -3.0163 -1.5605 -1.5520 -0.7625 -0.7604 -0.7151 -0.7116 1.3617 1.3620 1.8437 1.8459 2.0290 2.0302 2.2207 2.2325 2.3490 2.3504 3.8998 3.9018 3.9164 3.9190 4.2745 4.2788 9.9036 9.9282 10.9009 10.9332 11.3325 11.4588 11.5398 11.5623 k = 0.6154-0.0444 0.3925 ( 3755 PWs) bands (ev): -21.3321 -21.3321 -18.3841 -18.3841 -14.1696 -14.1616 -14.0227 -14.0125 -14.0057 -14.0055 -7.9018 -7.8726 -5.9037 -5.8786 -5.8479 -5.8342 -3.0135 -3.0118 -1.5733 -1.5650 -0.7553 -0.7532 -0.7103 -0.7069 1.3596 1.3599 1.8418 1.8439 2.0223 2.0231 2.2239 2.2362 2.3473 2.3487 3.9056 3.9064 3.9174 3.9174 4.2658 4.2702 9.9115 9.9356 10.8704 10.9021 11.3367 11.4607 11.5397 11.5630 k = 0.6202-0.0583 0.4004 ( 3755 PWs) bands (ev): -21.3321 -21.3321 -18.3836 -18.3836 -14.1709 -14.1631 -14.0230 -14.0131 -14.0060 -14.0059 -7.9005 -7.8717 -5.9009 -5.8762 -5.8468 -5.8330 -3.0103 -3.0088 -1.5843 -1.5763 -0.7487 -0.7465 -0.7063 -0.7029 1.3586 1.3588 1.8394 1.8414 2.0129 2.0136 2.2295 2.2420 2.3457 2.3472 3.9054 3.9091 3.9210 3.9238 4.2584 4.2628 9.9187 9.9423 10.8428 10.8740 11.3406 11.4619 11.5387 11.5626 k = 0.6250-0.0722 0.4082 ( 3741 PWs) bands (ev): -21.3320 -21.3320 -18.3832 -18.3832 -14.1719 -14.1643 -14.0233 -14.0137 -14.0063 -14.0062 -7.8993 -7.8709 -5.8982 -5.8740 -5.8459 -5.8322 -3.0088 -3.0075 -1.5936 -1.5858 -0.7427 -0.7404 -0.7029 -0.6997 1.3588 1.3589 1.8363 1.8382 2.0014 2.0022 2.2371 2.2495 2.3445 2.3461 3.9038 3.9080 3.9299 3.9331 4.2523 4.2567 9.9250 9.9480 10.8186 10.8492 11.3441 11.4624 11.5367 11.5612 k = 0.6250-0.0722 0.4082 ( 3741 PWs) bands (ev): -21.3320 -21.3320 -18.3832 -18.3832 -14.1719 -14.1643 -14.0233 -14.0137 -14.0063 -14.0062 -7.8993 -7.8709 -5.8982 -5.8740 -5.8459 -5.8322 -3.0088 -3.0075 -1.5936 -1.5858 -0.7427 -0.7404 -0.7029 -0.6997 1.3588 1.3589 1.8363 1.8382 2.0014 2.0022 2.2371 2.2495 2.3445 2.3461 3.9038 3.9080 3.9299 3.9331 4.2523 4.2567 9.9250 9.9480 10.8186 10.8492 11.3441 11.4624 11.5367 11.5612 k = 0.6167-0.0674 0.4219 ( 3752 PWs) bands (ev): -21.3320 -21.3320 -18.3832 -18.3832 -14.1719 -14.1643 -14.0234 -14.0137 -14.0067 -14.0058 -7.8994 -7.8709 -5.8982 -5.8740 -5.8467 -5.8314 -3.0085 -3.0071 -1.5937 -1.5859 -0.7438 -0.7405 -0.7026 -0.6988 1.3585 1.3586 1.8367 1.8386 2.0019 2.0026 2.2364 2.2489 2.3446 2.3462 3.9012 3.9079 3.9305 3.9365 4.2510 4.2554 9.9254 9.9483 10.8181 10.8497 11.3443 11.4609 11.5383 11.5622 k = 0.6083-0.0625 0.4355 ( 3753 PWs) bands (ev): -21.3320 -21.3320 -18.3832 -18.3832 -14.1721 -14.1645 -14.0236 -14.0136 -14.0069 -14.0053 -7.8994 -7.8709 -5.8981 -5.8740 -5.8487 -5.8295 -3.0076 -3.0062 -1.5941 -1.5863 -0.7465 -0.7414 -0.7013 -0.6967 1.3577 1.3578 1.8379 1.8399 2.0036 2.0041 2.2343 2.2471 2.3450 2.3467 3.8964 3.9054 3.9346 3.9430 4.2472 4.2517 9.9266 9.9492 10.8165 10.8508 11.3448 11.4569 11.5426 11.5652 k = 0.6000-0.0577 0.4491 ( 3747 PWs) bands (ev): -21.3320 -21.3320 -18.3831 -18.3831 -14.1724 -14.1647 -14.0240 -14.0135 -14.0071 -14.0048 -7.8995 -7.8708 -5.8979 -5.8739 -5.8513 -5.8270 -3.0060 -3.0047 -1.5947 -1.5868 -0.7499 -0.7434 -0.6991 -0.6938 1.3565 1.3566 1.8398 1.8418 2.0062 2.0066 2.2309 2.2441 2.3456 2.3473 3.8915 3.9015 3.9414 3.9508 4.2410 4.2455 9.9284 9.9507 10.8141 10.8525 11.3456 11.4513 11.5484 11.5706 k = 0.5917-0.0529 0.4627 ( 3745 PWs) bands (ev): -21.3320 -21.3320 -18.3831 -18.3831 -14.1727 -14.1650 -14.0244 -14.0135 -14.0071 -14.0043 -7.8997 -7.8706 -5.8978 -5.8739 -5.8542 -5.8244 -3.0039 -3.0027 -1.5956 -1.5876 -0.7537 -0.7461 -0.6962 -0.6905 1.3548 1.3550 1.8424 1.8445 2.0099 2.0099 2.2263 2.2401 2.3464 2.3481 3.8869 3.8973 3.9496 3.9594 4.2325 4.2371 9.9309 9.9527 10.8111 10.8543 11.3467 11.4452 11.5546 11.5783 k = 0.5833-0.0481 0.4763 ( 3739 PWs) bands (ev): -21.3319 -21.3319 -18.3831 -18.3831 -14.1732 -14.1654 -14.0249 -14.0135 -14.0069 -14.0038 -7.8999 -7.8705 -5.8975 -5.8738 -5.8571 -5.8217 -3.0013 -3.0001 -1.5967 -1.5886 -0.7575 -0.7493 -0.6930 -0.6872 1.3528 1.3530 1.8456 1.8478 2.0142 2.0147 2.2206 2.2352 2.3471 2.3488 3.8827 3.8934 3.9587 3.9686 4.2218 4.2266 9.9340 9.9551 10.8079 10.8563 11.3479 11.4392 11.5607 11.5882 k = 0.5750-0.0433 0.4899 ( 3751 PWs) bands (ev): -21.3319 -21.3319 -18.3830 -18.3830 -14.1737 -14.1658 -14.0254 -14.0136 -14.0066 -14.0034 -7.9000 -7.8703 -5.8972 -5.8737 -5.8599 -5.8192 -2.9984 -2.9972 -1.5980 -1.5897 -0.7613 -0.7526 -0.6896 -0.6839 1.3505 1.3506 1.8493 1.8515 2.0193 2.0203 2.2140 2.2294 2.3477 2.3495 3.8790 3.8899 3.9684 3.9783 4.2093 4.2143 9.9375 9.9578 10.8045 10.8581 11.3492 11.4337 11.5670 11.5995 k = 0.5667-0.0385 0.5035 ( 3751 PWs) bands (ev): -21.3318 -21.3318 -18.3830 -18.3830 -14.1743 -14.1663 -14.0259 -14.0138 -14.0062 -14.0029 -7.9003 -7.8701 -5.8969 -5.8736 -5.8625 -5.8168 -2.9951 -2.9940 -1.5994 -1.5910 -0.7648 -0.7558 -0.6863 -0.6808 1.3480 1.3482 1.8533 1.8556 2.0251 2.0269 2.2065 2.2231 2.3482 2.3501 3.8759 3.8869 3.9786 3.9884 4.1952 4.2004 9.9412 9.9607 10.8011 10.8597 11.3505 11.4292 11.5734 11.6117 k = 0.5583-0.0337 0.5171 ( 3749 PWs) bands (ev): -21.3318 -21.3318 -18.3829 -18.3829 -14.1748 -14.1668 -14.0264 -14.0140 -14.0058 -14.0026 -7.9005 -7.8699 -5.8966 -5.8736 -5.8650 -5.8146 -2.9916 -2.9906 -1.6009 -1.5924 -0.7680 -0.7589 -0.6832 -0.6780 1.3454 1.3456 1.8575 1.8599 2.0316 2.0343 2.1984 2.2162 2.3486 2.3504 3.8734 3.8845 3.9891 3.9989 4.1799 4.1854 9.9450 9.9636 10.7978 10.8611 11.3516 11.4256 11.5800 11.6246 k = 0.5500-0.0289 0.5307 ( 3751 PWs) bands (ev): -21.3317 -21.3317 -18.3829 -18.3829 -14.1754 -14.1673 -14.0268 -14.0142 -14.0053 -14.0022 -7.9007 -7.8697 -5.8963 -5.8735 -5.8672 -5.8127 -2.9881 -2.9871 -1.6024 -1.5938 -0.7709 -0.7617 -0.6803 -0.6754 1.3428 1.3430 1.8617 1.8642 2.0385 2.0424 2.1897 2.2091 2.3487 2.3505 3.8714 3.8826 4.0001 4.0097 4.1637 4.1694 9.9488 9.9664 10.7947 10.8623 11.3527 11.4231 11.5867 11.6377 k = 0.5417-0.0241 0.5443 ( 3746 PWs) bands (ev): -21.3317 -21.3317 -18.3828 -18.3828 -14.1760 -14.1678 -14.0272 -14.0144 -14.0049 -14.0019 -7.9009 -7.8695 -5.8960 -5.8736 -5.8691 -5.8110 -2.9846 -2.9838 -1.6039 -1.5952 -0.7733 -0.7642 -0.6777 -0.6733 1.3403 1.3405 1.8658 1.8683 2.0458 2.0511 2.1805 2.2018 2.3485 2.3504 3.8699 3.8811 4.0113 4.0207 4.1470 4.1530 9.9524 9.9691 10.7918 10.8631 11.3535 11.4216 11.5932 11.6507 k = 0.5333-0.0192 0.5579 ( 3743 PWs) bands (ev): -21.3316 -21.3316 -18.3828 -18.3827 -14.1765 -14.1683 -14.0275 -14.0146 -14.0046 -14.0017 -7.9011 -7.8694 -5.8958 -5.8737 -5.8705 -5.8096 -2.9814 -2.9806 -1.6054 -1.5965 -0.7753 -0.7663 -0.6755 -0.6715 1.3381 1.3382 1.8695 1.8721 2.0530 2.0603 2.1711 2.1946 2.3482 2.3501 3.8688 3.8802 4.0227 4.0320 4.1302 4.1366 9.9556 9.9714 10.7893 10.8637 11.3542 11.4209 11.5995 11.6632 k = 0.5250-0.0144 0.5715 ( 3736 PWs) bands (ev): -21.3316 -21.3316 -18.3827 -18.3827 -14.1770 -14.1687 -14.0277 -14.0147 -14.0043 -14.0015 -7.9012 -7.8692 -5.8956 -5.8739 -5.8715 -5.8085 -2.9785 -2.9779 -1.6066 -1.5977 -0.7768 -0.7679 -0.6738 -0.6701 1.3361 1.3362 1.8727 1.8753 2.0599 2.0696 2.1618 2.1879 2.3478 2.3497 3.8681 3.8796 4.0342 4.0434 4.1138 4.1205 9.9583 9.9733 10.7872 10.8640 11.3548 11.4209 11.6051 11.6748 k = 0.5167-0.0096 0.5852 ( 3728 PWs) bands (ev): -21.3316 -21.3316 -18.3827 -18.3827 -14.1773 -14.1690 -14.0279 -14.0148 -14.0041 -14.0014 -7.9013 -7.8691 -5.8955 -5.8742 -5.8721 -5.8077 -2.9763 -2.9758 -1.6076 -1.5986 -0.7779 -0.7691 -0.6724 -0.6692 1.3346 1.3347 1.8752 1.8778 2.0658 2.0783 2.1531 2.1822 2.3474 2.3493 3.8678 3.8793 4.0458 4.0549 4.0983 4.1053 9.9604 9.9748 10.7856 10.8641 11.3552 11.4211 11.6095 11.6844 k = 0.5083-0.0048 0.5988 ( 3732 PWs) bands (ev): -21.3315 -21.3315 -18.3827 -18.3826 -14.1776 -14.1692 -14.0280 -14.0149 -14.0040 -14.0013 -7.9014 -7.8690 -5.8954 -5.8745 -5.8723 -5.8073 -2.9748 -2.9744 -1.6083 -1.5992 -0.7785 -0.7697 -0.6716 -0.6686 1.3336 1.3337 1.8768 1.8795 2.0699 2.0852 2.1462 2.1782 2.3470 2.3489 3.8676 3.8792 4.0570 4.0662 4.0845 4.0914 9.9616 9.9757 10.7845 10.8642 11.3555 11.4215 11.6125 11.6910 k = 0.5000-0.0000 0.6124 ( 3736 PWs) bands (ev): -21.3315 -21.3315 -18.3826 -18.3826 -14.1776 -14.1693 -14.0280 -14.0149 -14.0039 -14.0013 -7.9014 -7.8690 -5.8954 -5.8746 -5.8724 -5.8071 -2.9743 -2.9739 -1.6085 -1.5995 -0.7786 -0.7700 -0.6713 -0.6685 1.3332 1.3333 1.8773 1.8800 2.0715 2.0881 2.1434 2.1768 2.3469 2.3487 3.8675 3.8792 4.0645 4.0737 4.0774 4.0816 9.9621 9.9760 10.7842 10.8641 11.3556 11.4216 11.6135 11.6934 k = 0.5000-0.0000 0.6124 ( 3736 PWs) bands (ev): -21.3315 -21.3315 -18.3826 -18.3826 -14.1776 -14.1693 -14.0280 -14.0149 -14.0039 -14.0013 -7.9014 -7.8690 -5.8954 -5.8746 -5.8724 -5.8071 -2.9743 -2.9739 -1.6085 -1.5995 -0.7786 -0.7700 -0.6713 -0.6685 1.3332 1.3333 1.8773 1.8800 2.0715 2.0881 2.1434 2.1768 2.3469 2.3487 3.8675 3.8792 4.0645 4.0737 4.0774 4.0816 9.9621 9.9760 10.7842 10.8641 11.3556 11.4216 11.6135 11.6934 k = 0.5000 0.0096 0.5988 ( 3730 PWs) bands (ev): -21.3315 -21.3315 -18.3827 -18.3827 -14.1775 -14.1691 -14.0280 -14.0148 -14.0039 -14.0013 -7.9015 -7.8691 -5.8957 -5.8745 -5.8725 -5.8074 -2.9750 -2.9745 -1.6074 -1.5984 -0.7790 -0.7702 -0.6719 -0.6689 1.3336 1.3337 1.8770 1.8797 2.0718 2.0883 2.1436 2.1768 2.3471 2.3489 3.8674 3.8790 4.0529 4.0621 4.0886 4.0957 9.9609 9.9751 10.7869 10.8667 11.3551 11.4213 11.6130 11.6927 k = 0.5000 0.0192 0.5852 ( 3724 PWs) bands (ev): -21.3316 -21.3316 -18.3828 -18.3828 -14.1770 -14.1686 -14.0278 -14.0147 -14.0040 -14.0012 -7.9017 -7.8694 -5.8966 -5.8745 -5.8726 -5.8081 -2.9771 -2.9765 -1.6043 -1.5952 -0.7801 -0.7709 -0.6739 -0.6702 1.3347 1.3348 1.8761 1.8787 2.0726 2.0887 2.1443 2.1770 2.3476 2.3495 3.8669 3.8785 4.0382 4.0475 4.1064 4.1134 9.9575 9.9724 10.7949 10.8744 11.3536 11.4205 11.6113 11.6907 k = 0.5000 0.0289 0.5715 ( 3734 PWs) bands (ev): -21.3316 -21.3316 -18.3831 -18.3831 -14.1761 -14.1677 -14.0276 -14.0144 -14.0041 -14.0011 -7.9021 -7.8698 -5.8980 -5.8749 -5.8725 -5.8093 -2.9806 -2.9798 -1.5990 -1.5898 -0.7818 -0.7721 -0.6771 -0.6724 1.3365 1.3366 1.8745 1.8772 2.0736 2.0887 2.1462 2.1776 2.3485 2.3505 3.8661 3.8777 4.0244 4.0339 4.1252 4.1320 9.9520 9.9679 10.8080 10.8870 11.3511 11.4192 11.6086 11.6873 k = 0.5000 0.0385 0.5579 ( 3740 PWs) bands (ev): -21.3317 -21.3317 -18.3834 -18.3834 -14.1750 -14.1665 -14.0273 -14.0140 -14.0042 -14.0010 -7.9026 -7.8704 -5.8998 -5.8758 -5.8721 -5.8109 -2.9854 -2.9844 -1.5917 -1.5825 -0.7842 -0.7738 -0.6813 -0.6756 1.3390 1.3392 1.8726 1.8753 2.0741 2.0874 2.1498 2.1790 2.3496 2.3517 3.8651 3.8767 4.0117 4.0214 4.1449 4.1513 9.9448 9.9620 10.8259 10.9042 11.3477 11.4173 11.6048 11.6828 k = 0.5000 0.0481 0.5443 ( 3740 PWs) bands (ev): -21.3318 -21.3318 -18.3838 -18.3838 -14.1735 -14.1650 -14.0268 -14.0135 -14.0043 -14.0009 -7.9033 -7.8712 -5.9020 -5.8771 -5.8715 -5.8130 -2.9913 -2.9901 -1.5826 -1.5732 -0.7873 -0.7761 -0.6866 -0.6798 1.3422 1.3425 1.8704 1.8731 2.0737 2.0844 2.1556 2.1819 2.3509 2.3531 3.8640 3.8755 4.0004 4.0102 4.1652 4.1712 9.9363 9.9547 10.8481 10.9255 11.3437 11.4150 11.6001 11.6771 k = 0.5000 0.0577 0.5307 ( 3746 PWs) bands (ev): -21.3319 -21.3319 -18.3843 -18.3842 -14.1717 -14.1631 -14.0263 -14.0129 -14.0044 -14.0007 -7.9040 -7.8722 -5.9044 -5.8787 -5.8709 -5.8155 -2.9983 -2.9968 -1.5716 -1.5621 -0.7909 -0.7788 -0.6927 -0.6849 1.3461 1.3465 1.8680 1.8707 2.0717 2.0794 2.1637 2.1864 2.3523 2.3545 3.8628 3.8741 3.9904 4.0003 4.1860 4.1916 9.9268 9.9465 10.8742 10.9507 11.3391 11.4124 11.5946 11.6705 k = 0.5000 0.0674 0.5171 ( 3748 PWs) bands (ev): -21.3320 -21.3320 -18.3848 -18.3848 -14.1697 -14.1610 -14.0258 -14.0122 -14.0045 -14.0005 -7.9049 -7.8733 -5.9071 -5.8806 -5.8705 -5.8184 -3.0062 -3.0045 -1.5590 -1.5494 -0.7950 -0.7821 -0.6997 -0.6909 1.3506 1.3511 1.8655 1.8683 2.0678 2.0726 2.1735 2.1927 2.3536 2.3560 3.8617 3.8728 3.9817 3.9915 4.2071 4.2124 9.9167 9.9375 10.9036 10.9791 11.3342 11.4095 11.5884 11.6631 k = 0.5000 0.0770 0.5035 ( 3748 PWs) bands (ev): -21.3322 -21.3322 -18.3854 -18.3854 -14.1674 -14.1586 -14.0251 -14.0114 -14.0046 -14.0004 -7.9059 -7.8746 -5.9099 -5.8828 -5.8701 -5.8216 -3.0149 -3.0130 -1.5448 -1.5351 -0.7997 -0.7860 -0.7074 -0.6976 1.3558 1.3563 1.8631 1.8659 2.0620 2.0646 2.1848 2.2008 2.3550 2.3574 3.8609 3.8716 3.9741 3.9838 4.2285 4.2335 9.9062 9.9281 10.9358 11.0103 11.3291 11.4065 11.5817 11.6551 k = 0.5000 0.0866 0.4899 ( 3746 PWs) bands (ev): -21.3323 -21.3323 -18.3861 -18.3861 -14.1649 -14.1559 -14.0244 -14.0106 -14.0047 -14.0002 -7.9069 -7.8761 -5.9129 -5.8852 -5.8698 -5.8251 -3.0243 -3.0222 -1.5293 -1.5195 -0.8048 -0.7903 -0.7158 -0.7050 1.3615 1.3622 1.8608 1.8637 2.0539 2.0560 2.1970 2.2102 2.3562 2.3586 3.8604 3.8707 3.9678 3.9771 4.2501 4.2548 9.8958 9.9185 10.9704 11.0439 11.3241 11.4036 11.5744 11.6466 k = 0.5000 0.0962 0.4763 ( 3754 PWs) bands (ev): -21.3325 -21.3325 -18.3869 -18.3868 -14.1621 -14.1531 -14.0237 -14.0097 -14.0048 -14.0000 -7.9080 -7.8777 -5.9159 -5.8878 -5.8697 -5.8289 -3.0342 -3.0318 -1.5126 -1.5027 -0.8103 -0.7952 -0.7247 -0.7131 1.3677 1.3686 1.8586 1.8616 2.0439 2.0471 2.2097 2.2206 2.3572 2.3595 3.8604 3.8703 3.9624 3.9714 4.2718 4.2761 9.8856 9.9089 11.0069 11.0793 11.3196 11.4009 11.5668 11.6378 k = 0.5000 0.1058 0.4627 ( 3746 PWs) bands (ev): -21.3327 -21.3327 -18.3876 -18.3876 -14.1592 -14.1501 -14.0229 -14.0087 -14.0048 -13.9997 -7.9092 -7.8794 -5.9191 -5.8906 -5.8697 -5.8329 -3.0444 -3.0419 -1.4948 -1.4849 -0.8161 -0.8005 -0.7340 -0.7218 1.3744 1.3756 1.8567 1.8598 2.0330 2.0374 2.2226 2.2316 2.3580 2.3603 3.8610 3.8704 3.9578 3.9664 4.2935 4.2975 9.8757 9.8996 11.0447 11.1161 11.3156 11.3986 11.5590 11.6290 k = 0.5000 0.1155 0.4491 ( 3754 PWs) bands (ev): -21.3328 -21.3328 -18.3885 -18.3885 -14.1562 -14.1470 -14.0221 -14.0078 -14.0049 -13.9995 -7.9104 -7.8812 -5.9223 -5.8936 -5.8698 -5.8370 -3.0548 -3.0521 -1.4762 -1.4662 -0.8222 -0.8063 -0.7438 -0.7310 1.3816 1.3830 1.8549 1.8581 2.0215 2.0269 2.2354 2.2428 2.3585 2.3608 3.8623 3.8712 3.9541 3.9622 4.3150 4.3188 9.8664 9.8905 11.0835 11.1538 11.3125 11.3971 11.5511 11.6202 k = 0.5000 0.1251 0.4355 ( 3740 PWs) bands (ev): -21.3330 -21.3330 -18.3893 -18.3893 -14.1530 -14.1437 -14.0212 -14.0068 -14.0048 -13.9993 -7.9115 -7.8832 -5.9255 -5.8968 -5.8701 -5.8412 -3.0653 -3.0625 -1.4568 -1.4468 -0.8286 -0.8125 -0.7538 -0.7407 1.3892 1.3908 1.8532 1.8567 2.0097 2.0159 2.2479 2.2541 2.3588 2.3611 3.8644 3.8728 3.9509 3.9586 4.3364 4.3400 9.8577 9.8818 11.1227 11.1919 11.3105 11.3967 11.5432 11.6118 k = 0.5000 0.1347 0.4219 ( 3744 PWs) bands (ev): -21.3332 -21.3332 -18.3902 -18.3902 -14.1497 -14.1405 -14.0204 -14.0060 -14.0046 -13.9991 -7.9127 -7.8852 -5.9286 -5.9001 -5.8706 -5.8455 -3.0758 -3.0729 -1.4369 -1.4270 -0.8351 -0.8190 -0.7641 -0.7508 1.3971 1.3990 1.8518 1.8554 1.9976 2.0043 2.2599 2.2650 2.3589 2.3610 3.8672 3.8751 3.9483 3.9555 4.3575 4.3608 9.8497 9.8736 11.1619 11.2297 11.3100 11.3978 11.5354 11.6039 k = 0.5000 0.1443 0.4082 ( 3736 PWs) bands (ev): -21.3334 -21.3334 -18.3910 -18.3910 -14.1464 -14.1372 -14.0195 -14.0054 -14.0041 -13.9988 -7.9139 -7.8873 -5.9318 -5.9035 -5.8711 -5.8497 -3.0861 -3.0831 -1.4166 -1.4067 -0.8416 -0.8258 -0.7745 -0.7612 1.4052 1.4075 1.8504 1.8543 1.9856 1.9926 2.2713 2.2755 2.3588 2.3608 3.8708 3.8782 3.9462 3.9528 4.3783 4.3813 9.8423 9.8660 11.2005 11.2663 11.3112 11.4012 11.5279 11.5967 k = 0.5000 0.1540 0.3946 ( 3738 PWs) bands (ev): -21.3336 -21.3336 -18.3919 -18.3919 -14.1430 -14.1339 -14.0186 -14.0052 -14.0033 -13.9986 -7.9149 -7.8895 -5.9348 -5.9071 -5.8717 -5.8538 -3.0962 -3.0931 -1.3960 -1.3863 -0.8482 -0.8328 -0.7851 -0.7719 1.4136 1.4162 1.8492 1.8533 1.9736 1.9807 2.2818 2.2853 2.3584 2.3603 3.8750 3.8820 3.9444 3.9506 4.3985 4.4013 9.8357 9.8588 11.2375 11.2997 11.3151 11.4083 11.5206 11.5908 k = 0.5000 0.1636 0.3810 ( 3734 PWs) bands (ev): -21.3338 -21.3338 -18.3928 -18.3928 -14.1397 -14.1308 -14.0177 -14.0051 -14.0024 -13.9983 -7.9160 -7.8917 -5.9378 -5.9107 -5.8725 -5.8577 -3.1059 -3.1028 -1.3754 -1.3658 -0.8547 -0.8399 -0.7957 -0.7828 1.4222 1.4250 1.8480 1.8524 1.9619 1.9689 2.2915 2.2945 2.3579 2.3597 3.8799 3.8863 3.9430 3.9486 4.4181 4.4207 9.8298 9.8521 11.2716 11.3191 11.3311 11.4212 11.5137 11.5864 k = 0.5000 0.1732 0.3674 ( 3740 PWs) bands (ev): -21.3340 -21.3340 -18.3936 -18.3936 -14.1364 -14.1277 -14.0168 -14.0050 -14.0015 -13.9981 -7.9169 -7.8940 -5.9406 -5.9144 -5.8733 -5.8614 -3.1151 -3.1120 -1.3548 -1.3454 -0.8611 -0.8470 -0.8063 -0.7940 1.4308 1.4339 1.8468 1.8515 1.9505 1.9573 2.3003 2.3028 2.3572 2.3589 3.8852 3.8911 3.9418 3.9470 4.4371 4.4394 9.8245 9.8460 11.2996 11.3311 11.3530 11.4418 11.5074 11.5842 k = 0.5000 0.1828 0.3538 ( 3740 PWs) bands (ev): -21.3342 -21.3342 -18.3944 -18.3944 -14.1331 -14.1248 -14.0159 -14.0049 -14.0006 -13.9978 -7.9177 -7.8963 -5.9432 -5.9182 -5.8742 -5.8648 -3.1238 -3.1208 -1.3344 -1.3254 -0.8672 -0.8541 -0.8168 -0.8052 1.4393 1.4427 1.8455 1.8506 1.9397 1.9460 2.3081 2.3102 2.3565 2.3581 3.8908 3.8962 3.9409 3.9456 4.4552 4.4573 9.8200 9.8403 11.3178 11.3494 11.3700 11.4694 11.5016 11.5851 k = 0.5000 0.1925 0.3402 ( 3740 PWs) bands (ev): -21.3344 -21.3344 -18.3952 -18.3952 -14.1300 -14.1221 -14.0151 -14.0049 -13.9997 -13.9976 -7.9184 -7.8985 -5.9456 -5.9220 -5.8751 -5.8679 -3.1319 -3.1290 -1.3145 -1.3057 -0.8731 -0.8610 -0.8272 -0.8164 1.4478 1.4514 1.8441 1.8496 1.9296 1.9353 2.3149 2.3168 2.3558 2.3572 3.8967 3.9015 3.9402 3.9444 4.4723 4.4742 9.8160 9.8351 11.3307 11.3670 11.3863 11.4964 11.5011 11.5899 k = 0.5000 0.2021 0.3266 ( 3732 PWs) bands (ev): -21.3345 -21.3345 -18.3959 -18.3959 -14.1271 -14.1195 -14.0142 -14.0048 -13.9990 -13.9973 -7.9190 -7.9007 -5.9477 -5.9258 -5.8760 -5.8707 -3.1394 -3.1366 -1.2951 -1.2868 -0.8787 -0.8678 -0.8374 -0.8276 1.4561 1.4598 1.8425 1.8485 1.9203 1.9252 2.3208 2.3224 2.3552 2.3564 3.9025 3.9068 3.9397 3.9434 4.4884 4.4901 9.8126 9.8302 11.3427 11.3790 11.4031 11.4920 11.5343 11.5996 k = 0.5000 0.2117 0.3130 ( 3738 PWs) bands (ev): -21.3347 -21.3347 -18.3966 -18.3966 -14.1243 -14.1173 -14.0133 -14.0048 -13.9983 -13.9971 -7.9194 -7.9029 -5.9496 -5.9295 -5.8770 -5.8732 -3.1461 -3.1436 -1.2766 -1.2687 -0.8839 -0.8744 -0.8471 -0.8385 1.4641 1.4678 1.8407 1.8470 1.9121 1.9160 2.3257 2.3271 2.3546 2.3556 3.9081 3.9119 3.9395 3.9427 4.5033 4.5047 9.8098 9.8258 11.3551 11.3877 11.4172 11.4883 11.5676 11.6144 k = 0.5000 0.2213 0.2994 ( 3734 PWs) bands (ev): -21.3348 -21.3348 -18.3972 -18.3972 -14.1216 -14.1153 -14.0125 -14.0049 -13.9977 -13.9968 -7.9197 -7.9050 -5.9511 -5.9331 -5.8779 -5.8753 -3.1521 -3.1498 -1.2590 -1.2516 -0.8887 -0.8807 -0.8562 -0.8490 1.4716 1.4753 1.8387 1.8453 1.9049 1.9079 2.3297 2.3309 2.3542 2.3551 3.9134 3.9166 3.9395 3.9421 4.5168 4.5180 9.8075 9.8218 11.3679 11.3949 11.4273 11.4854 11.6001 11.6336 k = 0.5000 0.2309 0.2858 ( 3740 PWs) bands (ev): -21.3350 -21.3350 -18.3978 -18.3978 -14.1193 -14.1136 -14.0116 -14.0050 -13.9971 -13.9966 -7.9198 -7.9070 -5.9523 -5.9365 -5.8787 -5.8771 -3.1574 -3.1553 -1.2426 -1.2359 -0.8932 -0.8867 -0.8645 -0.8588 1.4786 1.4821 1.8365 1.8431 1.8989 1.9010 2.3328 2.3338 2.3541 2.3547 3.9181 3.9207 3.9398 3.9418 4.5288 4.5299 9.8057 9.8182 11.3805 11.4009 11.4342 11.4832 11.6311 11.6559 k = 0.5000 0.2406 0.2722 ( 3738 PWs) bands (ev): -21.3351 -21.3351 -18.3983 -18.3983 -14.1171 -14.1123 -14.0108 -14.0052 -13.9967 -13.9964 -7.9197 -7.9090 -5.9532 -5.9397 -5.8795 -5.8786 -3.1618 -3.1601 -1.2277 -1.2219 -0.8973 -0.8924 -0.8718 -0.8677 1.4849 1.4881 1.8342 1.8406 1.8941 1.8953 2.3350 2.3358 2.3542 2.3546 3.9222 3.9241 3.9404 3.9418 4.5392 4.5401 9.8043 9.8149 11.3923 11.4059 11.4393 11.4815 11.6601 11.6795 k = 0.5000 0.2502 0.2586 ( 3744 PWs) bands (ev): -21.3352 -21.3352 -18.3987 -18.3987 -14.1152 -14.1113 -14.0100 -14.0054 -13.9963 -13.9962 -7.9194 -7.9108 -5.9536 -5.9427 -5.8802 -5.8797 -3.1655 -3.1640 -1.2147 -1.2098 -0.9012 -0.8977 -0.8778 -0.8753 1.4904 1.4932 1.8321 1.8378 1.8904 1.8910 2.3365 2.3372 2.3545 2.3547 3.9254 3.9266 3.9412 3.9421 4.5479 4.5486 9.8035 9.8120 11.4023 11.4099 11.4439 11.4799 11.6864 11.7022 k = 0.5000 0.2598 0.2449 ( 3744 PWs) bands (ev): -21.3352 -21.3352 -18.3990 -18.3990 -14.1136 -14.1106 -14.0092 -14.0058 -13.9961 -13.9960 -7.9190 -7.9124 -5.9537 -5.9454 -5.8808 -5.8806 -3.1683 -3.1672 -1.2039 -1.2000 -0.9047 -0.9023 -0.8824 -0.8813 1.4950 1.4972 1.8304 1.8351 1.8876 1.8879 2.3375 2.3380 2.3549 2.3550 3.9277 3.9284 3.9422 3.9426 4.5548 4.5553 9.8031 9.8096 11.4097 11.4129 11.4492 11.4781 11.7093 11.7222 k = 0.5000 0.2694 0.2313 ( 3750 PWs) bands (ev): -21.3353 -21.3353 -18.3992 -18.3992 -14.1123 -14.1102 -14.0085 -14.0062 -13.9959 -13.9959 -7.9183 -7.9139 -5.9533 -5.9477 -5.8813 -5.8812 -3.1702 -3.1695 -1.1956 -1.1929 -0.9077 -0.9060 -0.8858 -0.8854 1.4985 1.5000 1.8293 1.8326 1.8857 1.8858 2.3381 2.3384 2.3553 2.3553 3.9291 3.9295 3.9431 3.9433 4.5598 4.5602 9.8031 9.8074 11.4141 11.4150 11.4554 11.4756 11.7279 11.7375 k = 0.5000 0.2791 0.2177 ( 3750 PWs) bands (ev): -21.3353 -21.3353 -18.3993 -18.3993 -14.1113 -14.1102 -14.0078 -14.0067 -13.9958 -13.9958 -7.9175 -7.9153 -5.9525 -5.9497 -5.8815 -5.8815 -3.1713 -3.1709 -1.1902 -1.1888 -0.9094 -0.9086 -0.8878 -0.8877 1.5008 1.5016 1.8289 1.8306 1.8847 1.8847 2.3384 2.3385 2.3555 2.3555 3.9299 3.9301 3.9438 3.9438 4.5629 4.5631 9.8035 9.8057 11.4162 11.4163 11.4617 11.4722 11.7409 11.7461 k = 0.5000 0.2887 0.2041 ( 3750 PWs) bands (ev): -21.3353 -21.3353 -18.3994 -18.3994 -14.1106 -14.1106 -14.0072 -14.0072 -13.9958 -13.9958 -7.9165 -7.9165 -5.9513 -5.9513 -5.8816 -5.8816 -3.1715 -3.1715 -1.1879 -1.1879 -0.9098 -0.9098 -0.8885 -0.8885 1.5018 1.5018 1.8294 1.8294 1.8843 1.8843 2.3385 2.3385 2.3556 2.3556 3.9302 3.9302 3.9440 3.9440 4.5640 4.5640 9.8044 9.8044 11.4168 11.4168 11.4675 11.4675 11.7462 11.7466 k = 0.5000 0.2887 0.2041 ( 3750 PWs) bands (ev): -21.3353 -21.3353 -18.3994 -18.3994 -14.1106 -14.1106 -14.0072 -14.0072 -13.9958 -13.9958 -7.9165 -7.9165 -5.9513 -5.9513 -5.8816 -5.8816 -3.1715 -3.1715 -1.1879 -1.1879 -0.9098 -0.9098 -0.8885 -0.8885 1.5018 1.5018 1.8294 1.8294 1.8843 1.8843 2.3385 2.3385 2.3556 2.3556 3.9302 3.9302 3.9440 3.9440 4.5640 4.5640 9.8044 9.8044 11.4168 11.4168 11.4675 11.4675 11.7462 11.7463 k = 0.4952 0.2859 0.2198 ( 3750 PWs) bands (ev): -21.3353 -21.3353 -18.3993 -18.3993 -14.1113 -14.1102 -14.0078 -14.0067 -13.9958 -13.9958 -7.9175 -7.9153 -5.9525 -5.9497 -5.8815 -5.8815 -3.1713 -3.1709 -1.1902 -1.1888 -0.9094 -0.9086 -0.8878 -0.8877 1.5008 1.5016 1.8289 1.8306 1.8847 1.8847 2.3384 2.3385 2.3555 2.3555 3.9299 3.9301 3.9438 3.9438 4.5629 4.5631 9.8035 9.8057 11.4162 11.4163 11.4617 11.4722 11.7408 11.7462 k = 0.4904 0.2831 0.2355 ( 3749 PWs) bands (ev): -21.3353 -21.3353 -18.3992 -18.3992 -14.1123 -14.1102 -14.0085 -14.0062 -13.9959 -13.9959 -7.9183 -7.9139 -5.9533 -5.9477 -5.8812 -5.8812 -3.1702 -3.1695 -1.1956 -1.1929 -0.9076 -0.9060 -0.8856 -0.8855 1.4985 1.5000 1.8293 1.8326 1.8857 1.8858 2.3381 2.3384 2.3553 2.3553 3.9291 3.9295 3.9432 3.9432 4.5598 4.5602 9.8031 9.8074 11.4143 11.4149 11.4554 11.4756 11.7281 11.7372 k = 0.4856 0.2803 0.2512 ( 3747 PWs) bands (ev): -21.3352 -21.3352 -18.3990 -18.3990 -14.1136 -14.1106 -14.0092 -14.0058 -13.9960 -13.9960 -7.9190 -7.9124 -5.9537 -5.9454 -5.8807 -5.8807 -3.1683 -3.1672 -1.2039 -1.2000 -0.9046 -0.9025 -0.8820 -0.8817 1.4950 1.4972 1.8304 1.8351 1.8876 1.8879 2.3375 2.3380 2.3549 2.3550 3.9277 3.9284 3.9423 3.9425 4.5548 4.5554 9.8031 9.8095 11.4102 11.4123 11.4493 11.4781 11.7097 11.7216 k = 0.4808 0.2776 0.2669 ( 3751 PWs) bands (ev): -21.3352 -21.3352 -18.3987 -18.3987 -14.1152 -14.1113 -14.0100 -14.0055 -13.9963 -13.9962 -7.9194 -7.9108 -5.9536 -5.9427 -5.8800 -5.8799 -3.1655 -3.1640 -1.2147 -1.2097 -0.9007 -0.8983 -0.8769 -0.8762 1.4904 1.4932 1.8321 1.8378 1.8903 1.8910 2.3366 2.3371 2.3546 2.3546 3.9255 3.9265 3.9414 3.9418 4.5479 4.5486 9.8035 9.8120 11.4034 11.4085 11.4444 11.4799 11.6873 11.7007 k = 0.4760 0.2748 0.2826 ( 3745 PWs) bands (ev): -21.3351 -21.3351 -18.3983 -18.3983 -14.1171 -14.1123 -14.0108 -14.0052 -13.9966 -13.9965 -7.9197 -7.9090 -5.9532 -5.9398 -5.8792 -5.8789 -3.1618 -3.1601 -1.2277 -1.2218 -0.8962 -0.8938 -0.8703 -0.8691 1.4850 1.4881 1.8342 1.8405 1.8941 1.8953 2.3351 2.3357 2.3544 2.3544 3.9225 3.9239 3.9407 3.9413 4.5393 4.5401 9.8043 9.8149 11.3939 11.4031 11.4408 11.4814 11.6622 11.6760 k = 0.4712 0.2720 0.2983 ( 3751 PWs) bands (ev): -21.3350 -21.3350 -18.3978 -18.3978 -14.1192 -14.1136 -14.0116 -14.0050 -13.9969 -13.9968 -7.9198 -7.9071 -5.9523 -5.9365 -5.8781 -5.8777 -3.1574 -3.1554 -1.2425 -1.2359 -0.8913 -0.8890 -0.8624 -0.8607 1.4786 1.4821 1.8364 1.8430 1.8989 1.9010 2.3330 2.3336 2.3544 2.3544 3.9187 3.9205 3.9402 3.9410 4.5289 4.5300 9.8056 9.8182 11.3827 11.3958 11.4378 11.4830 11.6356 11.6489 k = 0.4663 0.2692 0.3140 ( 3745 PWs) bands (ev): -21.3348 -21.3348 -18.3972 -18.3972 -14.1216 -14.1153 -14.0124 -14.0050 -13.9973 -13.9972 -7.9197 -7.9050 -5.9511 -5.9331 -5.8769 -5.8762 -3.1522 -3.1499 -1.2589 -1.2516 -0.8859 -0.8838 -0.8535 -0.8514 1.4717 1.4753 1.8386 1.8451 1.9049 1.9079 2.3301 2.3306 2.3546 2.3546 3.9144 3.9164 3.9398 3.9409 4.5169 4.5182 9.8074 9.8218 11.3706 11.3865 11.4342 11.4849 11.6087 11.6207 k = 0.4615 0.2665 0.3297 ( 3747 PWs) bands (ev): -21.3347 -21.3347 -18.3966 -18.3966 -14.1242 -14.1173 -14.0132 -14.0050 -13.9978 -13.9976 -7.9194 -7.9029 -5.9496 -5.9295 -5.8756 -5.8745 -3.1462 -3.1436 -1.2765 -1.2687 -0.8802 -0.8782 -0.8440 -0.8415 1.4642 1.4679 1.8405 1.8468 1.9121 1.9160 2.3263 2.3267 2.3550 2.3551 3.9095 3.9119 3.9396 3.9409 4.5036 4.5051 9.8097 9.8258 11.3585 11.3749 11.4285 11.4869 11.5828 11.5929 k = 0.4567 0.2637 0.3454 ( 3739 PWs) bands (ev): -21.3345 -21.3345 -18.3960 -18.3959 -14.1270 -14.1195 -14.0141 -14.0050 -13.9983 -13.9980 -7.9190 -7.9008 -5.9477 -5.9258 -5.8741 -5.8726 -3.1394 -3.1367 -1.2951 -1.2868 -0.8740 -0.8721 -0.8340 -0.8312 1.4562 1.4599 1.8422 1.8481 1.9204 1.9253 2.3217 2.3219 2.3555 2.3557 3.9045 3.9071 3.9394 3.9409 4.4890 4.4907 9.8125 9.8302 11.3467 11.3605 11.4191 11.4887 11.5600 11.5668 k = 0.4519 0.2609 0.3611 ( 3737 PWs) bands (ev): -21.3344 -21.3344 -18.3952 -18.3952 -14.1300 -14.1220 -14.0148 -14.0052 -13.9988 -13.9984 -7.9184 -7.8985 -5.9456 -5.9221 -5.8725 -5.8704 -3.1320 -3.1292 -1.3144 -1.3058 -0.8674 -0.8656 -0.8238 -0.8208 1.4481 1.4516 1.8436 1.8491 1.9297 1.9353 2.3162 2.3163 2.3561 2.3564 3.8994 3.9022 3.9391 3.9409 4.4734 4.4753 9.8158 9.8349 11.3357 11.3428 11.4041 11.4893 11.5422 11.5448 k = 0.4471 0.2581 0.3768 ( 3735 PWs) bands (ev): -21.3342 -21.3342 -18.3944 -18.3944 -14.1331 -14.1248 -14.0156 -14.0054 -13.9993 -13.9989 -7.9177 -7.8963 -5.9432 -5.9183 -5.8708 -5.8681 -3.1240 -3.1210 -1.3344 -1.3255 -0.8604 -0.8587 -0.8135 -0.8103 1.4397 1.4430 1.8447 1.8498 1.9398 1.9461 2.3095 2.3100 2.3568 2.3571 3.8945 3.8975 3.9388 3.9407 4.4569 4.4590 9.8196 9.8401 11.3213 11.3253 11.3830 11.4863 11.5300 11.5304 k = 0.4423 0.2554 0.3925 ( 3738 PWs) bands (ev): -21.3340 -21.3340 -18.3936 -18.3936 -14.1363 -14.1277 -14.0164 -14.0057 -13.9999 -13.9994 -7.9168 -7.8940 -5.9406 -5.9146 -5.8690 -5.8655 -3.1154 -3.1124 -1.3548 -1.3457 -0.8531 -0.8513 -0.8032 -0.8000 1.4313 1.4344 1.8456 1.8502 1.9505 1.9573 2.3020 2.3029 2.3573 2.3577 3.8899 3.8931 3.9383 3.9404 4.4398 4.4421 9.8240 9.8456 11.2957 11.3142 11.3579 11.4786 11.5239 11.5244 k = 0.4375 0.2526 0.4082 ( 3724 PWs) bands (ev): -21.3338 -21.3338 -18.3928 -18.3928 -14.1395 -14.1307 -14.0171 -14.0061 -14.0005 -13.9999 -7.9159 -7.8918 -5.9378 -5.9110 -5.8671 -5.8627 -3.1064 -3.1033 -1.3754 -1.3662 -0.8453 -0.8436 -0.7932 -0.7898 1.4229 1.4258 1.8463 1.8506 1.9617 1.9687 2.2936 2.2951 2.3578 2.3583 3.8859 3.8892 3.9376 3.9400 4.4223 4.4249 9.8289 9.8516 11.2660 11.2978 11.3352 11.4692 11.5214 11.5249 k = 0.4327 0.2498 0.4240 ( 3732 PWs) bands (ev): -21.3336 -21.3336 -18.3919 -18.3919 -14.1428 -14.1339 -14.0177 -14.0065 -14.0010 -14.0005 -7.9148 -7.8896 -5.9349 -5.9074 -5.8652 -5.8598 -3.0969 -3.0938 -1.3962 -1.3868 -0.8373 -0.8356 -0.7834 -0.7800 1.4147 1.4172 1.8468 1.8508 1.9731 1.9802 2.2846 2.2867 2.3580 2.3586 3.8826 3.8860 3.9367 3.9392 4.4047 4.4075 9.8344 9.8579 11.2330 11.2700 11.3224 11.4612 11.5212 11.5282 k = 0.4279 0.2470 0.4397 ( 3736 PWs) bands (ev): -21.3334 -21.3334 -18.3910 -18.3910 -14.1461 -14.1371 -14.0184 -14.0070 -14.0016 -14.0010 -7.9137 -7.8874 -5.9318 -5.9040 -5.8632 -5.8568 -3.0872 -3.0842 -1.4169 -1.4074 -0.8291 -0.8273 -0.7739 -0.7704 1.4067 1.4089 1.8472 1.8508 1.9845 1.9915 2.2749 2.2778 2.3581 2.3588 3.8801 3.8835 3.9355 3.9382 4.3871 4.3901 9.8405 9.8647 11.1973 11.2349 11.3167 11.4554 11.5226 11.5325 k = 0.4231 0.2443 0.4554 ( 3736 PWs) bands (ev): -21.3333 -21.3333 -18.3902 -18.3902 -14.1494 -14.1403 -14.0190 -14.0075 -14.0021 -14.0016 -7.9124 -7.8853 -5.9287 -5.9007 -5.8613 -5.8538 -3.0774 -3.0744 -1.4373 -1.4279 -0.8206 -0.8189 -0.7648 -0.7613 1.3990 1.4010 1.8474 1.8508 1.9957 2.0023 2.2649 2.2687 2.3579 2.3586 3.8785 3.8820 3.9339 3.9368 4.3699 4.3731 9.8472 9.8719 11.1599 11.1967 11.3143 11.4518 11.5249 11.5373 k = 0.4183 0.2415 0.4711 ( 3736 PWs) bands (ev): -21.3331 -21.3331 -18.3893 -18.3893 -14.1526 -14.1435 -14.0196 -14.0081 -14.0027 -14.0021 -7.9112 -7.8833 -5.9255 -5.8975 -5.8593 -5.8507 -3.0675 -3.0646 -1.4574 -1.4480 -0.8120 -0.8103 -0.7561 -0.7526 1.3918 1.3935 1.8475 1.8507 2.0062 2.0123 2.2548 2.2596 2.3574 2.3582 3.8780 3.8816 3.9320 3.9351 4.3532 4.3567 9.8543 9.8794 11.1215 11.1574 11.3139 11.4501 11.5276 11.5421 k = 0.4135 0.2387 0.4868 ( 3735 PWs) bands (ev): -21.3329 -21.3329 -18.3884 -18.3884 -14.1556 -14.1467 -14.0201 -14.0087 -14.0032 -14.0026 -7.9098 -7.8814 -5.9223 -5.8945 -5.8574 -5.8478 -3.0578 -3.0551 -1.4769 -1.4676 -0.8034 -0.8016 -0.7479 -0.7443 1.3851 1.3864 1.8475 1.8504 2.0157 2.0211 2.2450 2.2510 2.3566 2.3575 3.8787 3.8822 3.9297 3.9330 4.3373 4.3410 9.8620 9.8873 11.0826 11.1177 11.3151 11.4498 11.5304 11.5468 k = 0.4087 0.2359 0.5025 ( 3743 PWs) bands (ev): -21.3327 -21.3327 -18.3876 -18.3876 -14.1585 -14.1497 -14.0207 -14.0094 -14.0036 -14.0032 -7.9085 -7.8795 -5.9190 -5.8916 -5.8556 -5.8449 -3.0484 -3.0459 -1.4958 -1.4865 -0.7949 -0.7930 -0.7402 -0.7366 1.3789 1.3800 1.8472 1.8500 2.0236 2.0282 2.2360 2.2432 2.3555 2.3565 3.8805 3.8840 3.9272 3.9306 4.3223 4.3262 9.8700 9.8954 11.0439 11.0783 11.3173 11.4507 11.5332 11.5511 k = 0.4038 0.2332 0.5182 ( 3743 PWs) bands (ev): -21.3326 -21.3326 -18.3868 -18.3868 -14.1613 -14.1525 -14.0211 -14.0100 -14.0041 -14.0037 -7.9071 -7.8779 -5.9159 -5.8888 -5.8538 -5.8423 -3.0396 -3.0372 -1.5137 -1.5046 -0.7864 -0.7845 -0.7330 -0.7294 1.3734 1.3743 1.8468 1.8494 2.0295 2.0331 2.2285 2.2371 2.3542 2.3552 3.8836 3.8870 3.9243 3.9279 4.3084 4.3125 9.8783 9.9037 11.0060 11.0398 11.3204 11.4523 11.5356 11.5549 k = 0.3990 0.2304 0.5339 ( 3750 PWs) bands (ev): -21.3324 -21.3324 -18.3861 -18.3861 -14.1638 -14.1552 -14.0216 -14.0107 -14.0045 -14.0042 -7.9058 -7.8763 -5.9127 -5.8861 -5.8521 -5.8398 -3.0315 -3.0292 -1.5306 -1.5217 -0.7781 -0.7761 -0.7264 -0.7229 1.3686 1.3693 1.8461 1.8486 2.0326 2.0352 2.2231 2.2329 2.3526 2.3538 3.8879 3.8911 3.9214 3.9249 4.2958 4.3000 9.8868 9.9121 10.9692 11.0024 11.3242 11.4544 11.5376 11.5582 k = 0.3942 0.2276 0.5496 ( 3757 PWs) bands (ev): -21.3323 -21.3323 -18.3854 -18.3854 -14.1660 -14.1576 -14.0220 -14.0113 -14.0050 -14.0047 -7.9044 -7.8749 -5.9096 -5.8835 -5.8506 -5.8376 -3.0243 -3.0222 -1.5462 -1.5375 -0.7701 -0.7681 -0.7204 -0.7169 1.3647 1.3652 1.8451 1.8474 2.0325 2.0343 2.2205 2.2314 2.3508 2.3521 3.8934 3.8962 3.9185 3.9219 4.2844 4.2887 9.8953 9.9203 10.9340 10.9667 11.3283 11.4567 11.5391 11.5606 k = 0.3894 0.2248 0.5653 ( 3759 PWs) bands (ev): -21.3322 -21.3322 -18.3847 -18.3847 -14.1680 -14.1598 -14.0224 -14.0120 -14.0053 -14.0051 -7.9031 -7.8737 -5.9066 -5.8810 -5.8492 -5.8358 -3.0182 -3.0163 -1.5605 -1.5520 -0.7625 -0.7604 -0.7151 -0.7116 1.3617 1.3620 1.8437 1.8459 2.0290 2.0302 2.2208 2.2325 2.3490 2.3504 3.8998 3.9018 3.9164 3.9190 4.2744 4.2788 9.9036 9.9282 10.9009 10.9332 11.3325 11.4588 11.5398 11.5623 k = 0.3846 0.2221 0.5810 ( 3755 PWs) bands (ev): -21.3321 -21.3321 -18.3841 -18.3841 -14.1696 -14.1616 -14.0227 -14.0126 -14.0057 -14.0055 -7.9018 -7.8726 -5.9037 -5.8786 -5.8479 -5.8342 -3.0135 -3.0118 -1.5733 -1.5650 -0.7553 -0.7532 -0.7103 -0.7069 1.3596 1.3599 1.8418 1.8439 2.0223 2.0231 2.2239 2.2362 2.3473 2.3487 3.9056 3.9064 3.9174 3.9174 4.2658 4.2702 9.9115 9.9356 10.8704 10.9021 11.3367 11.4607 11.5397 11.5630 k = 0.3798 0.2193 0.5967 ( 3755 PWs) bands (ev): -21.3321 -21.3321 -18.3836 -18.3836 -14.1709 -14.1631 -14.0230 -14.0131 -14.0060 -14.0059 -7.9005 -7.8717 -5.9009 -5.8762 -5.8468 -5.8330 -3.0103 -3.0088 -1.5843 -1.5763 -0.7487 -0.7465 -0.7063 -0.7029 1.3586 1.3588 1.8394 1.8414 2.0129 2.0136 2.2295 2.2420 2.3457 2.3472 3.9054 3.9091 3.9210 3.9238 4.2584 4.2628 9.9187 9.9423 10.8428 10.8740 11.3406 11.4619 11.5387 11.5626 k = 0.3750 0.2165 0.6124 ( 3741 PWs) bands (ev): -21.3320 -21.3320 -18.3832 -18.3832 -14.1719 -14.1643 -14.0233 -14.0137 -14.0063 -14.0062 -7.8993 -7.8709 -5.8982 -5.8740 -5.8459 -5.8322 -3.0088 -3.0075 -1.5936 -1.5858 -0.7427 -0.7404 -0.7029 -0.6997 1.3588 1.3588 1.8363 1.8382 2.0014 2.0022 2.2371 2.2495 2.3445 2.3461 3.9038 3.9080 3.9299 3.9331 4.2523 4.2567 9.9250 9.9480 10.8186 10.8492 11.3441 11.4624 11.5367 11.5612 k = 0.6250-0.0722 0.4082 ( 3741 PWs) bands (ev): -21.3320 -21.3320 -18.3832 -18.3832 -14.1719 -14.1643 -14.0233 -14.0137 -14.0063 -14.0062 -7.8993 -7.8709 -5.8982 -5.8740 -5.8459 -5.8322 -3.0088 -3.0075 -1.5936 -1.5858 -0.7427 -0.7404 -0.7029 -0.6997 1.3588 1.3589 1.8363 1.8382 2.0014 2.0022 2.2371 2.2495 2.3445 2.3461 3.9038 3.9080 3.9299 3.9331 4.2523 4.2567 9.9250 9.9480 10.8186 10.8492 11.3441 11.4624 11.5367 11.5612 k = 0.6167-0.0866 0.4082 ( 3743 PWs) bands (ev): -21.3320 -21.3320 -18.3825 -18.3825 -14.1731 -14.1658 -14.0237 -14.0146 -14.0068 -14.0068 -7.8973 -7.8699 -5.8936 -5.8702 -5.8444 -5.8311 -3.0086 -3.0075 -1.6075 -1.6002 -0.7331 -0.7307 -0.6978 -0.6947 1.3605 1.3605 1.8299 1.8317 1.9804 1.9813 2.2506 2.2628 2.3435 2.3452 3.9010 3.9052 3.9488 3.9518 4.2428 4.2471 9.9351 9.9568 10.7804 10.8100 11.3501 11.4626 11.5321 11.5575 k = 0.6083-0.1010 0.4082 ( 3755 PWs) bands (ev): -21.3321 -21.3321 -18.3818 -18.3818 -14.1740 -14.1672 -14.0241 -14.0155 -14.0073 -14.0073 -7.8951 -7.8689 -5.8889 -5.8665 -5.8429 -5.8302 -3.0096 -3.0087 -1.6205 -1.6136 -0.7240 -0.7216 -0.6926 -0.6897 1.3629 1.3630 1.8228 1.8245 1.9601 1.9611 2.2620 2.2741 2.3436 2.3454 3.8987 3.9028 3.9692 3.9719 4.2335 4.2377 9.9451 9.9655 10.7436 10.7722 11.3565 11.4630 11.5274 11.5535 k = 0.6000-0.1155 0.4082 ( 3759 PWs) bands (ev): -21.3321 -21.3321 -18.3812 -18.3812 -14.1748 -14.1684 -14.0245 -14.0164 -14.0079 -14.0078 -7.8929 -7.8680 -5.8842 -5.8629 -5.8414 -5.8293 -3.0116 -3.0110 -1.6325 -1.6261 -0.7156 -0.7131 -0.6874 -0.6848 1.3660 1.3661 1.8154 1.8168 1.9408 1.9417 2.2715 2.2832 2.3449 2.3466 3.8970 3.9009 3.9904 3.9929 4.2246 4.2287 9.9548 9.9737 10.7086 10.7362 11.3636 11.4634 11.5225 11.5494 k = 0.5917-0.1299 0.4082 ( 3758 PWs) bands (ev): -21.3321 -21.3321 -18.3806 -18.3806 -14.1754 -14.1695 -14.0248 -14.0173 -14.0084 -14.0083 -7.8907 -7.8673 -5.8795 -5.8593 -5.8401 -5.8287 -3.0145 -3.0141 -1.6435 -1.6376 -0.7079 -0.7053 -0.6823 -0.6800 1.3695 1.3696 1.8077 1.8090 1.9225 1.9234 2.2793 2.2905 2.3471 2.3487 3.8959 3.8997 4.0120 4.0143 4.2160 4.2199 9.9641 9.9814 10.6758 10.7023 11.3714 11.4638 11.5177 11.5455 k = 0.5833-0.1443 0.4082 ( 3754 PWs) bands (ev): -21.3322 -21.3322 -18.3801 -18.3801 -14.1759 -14.1704 -14.0251 -14.0182 -14.0089 -14.0088 -7.8885 -7.8667 -5.8748 -5.8560 -5.8388 -5.8282 -3.0181 -3.0178 -1.6534 -1.6480 -0.7007 -0.6981 -0.6773 -0.6753 1.3733 1.3734 1.8000 1.8012 1.9054 1.9062 2.2854 2.2959 2.3499 2.3513 3.8953 3.8989 4.0336 4.0356 4.2078 4.2116 9.9728 9.9883 10.6455 10.6709 11.3800 11.4642 11.5131 11.5418 k = 0.5750-0.1588 0.4082 ( 3746 PWs) bands (ev): -21.3322 -21.3322 -18.3796 -18.3796 -14.1762 -14.1711 -14.0254 -14.0191 -14.0093 -14.0093 -7.8863 -7.8662 -5.8702 -5.8528 -5.8375 -5.8279 -3.0220 -3.0219 -1.6624 -1.6575 -0.6943 -0.6917 -0.6724 -0.6707 1.3773 1.3774 1.7925 1.7935 1.8895 1.8902 2.2903 2.2999 2.3531 2.3542 3.8952 3.8986 4.0548 4.0566 4.2002 4.2036 9.9806 9.9944 10.6179 10.6420 11.3892 11.4646 11.5088 11.5385 k = 0.5667-0.1732 0.4082 ( 3746 PWs) bands (ev): -21.3323 -21.3323 -18.3791 -18.3791 -14.1764 -14.1718 -14.0256 -14.0199 -14.0097 -14.0097 -7.8842 -7.8660 -5.8657 -5.8498 -5.8365 -5.8278 -3.0262 -3.0262 -1.6702 -1.6659 -0.6885 -0.6860 -0.6677 -0.6664 1.3813 1.3814 1.7854 1.7863 1.8750 1.8756 2.2941 2.3028 2.3563 2.3571 3.8955 3.8986 4.0750 4.0766 4.1930 4.1963 9.9875 9.9994 10.5934 10.6159 11.3990 11.4648 11.5050 11.5357 k = 0.5583-0.1876 0.4082 ( 3750 PWs) bands (ev): -21.3324 -21.3324 -18.3787 -18.3787 -14.1764 -14.1724 -14.0258 -14.0208 -14.0101 -14.0101 -7.8820 -7.8659 -5.8613 -5.8470 -5.8355 -5.8279 -3.0304 -3.0304 -1.6771 -1.6733 -0.6834 -0.6810 -0.6634 -0.6623 1.3851 1.3852 1.7788 1.7796 1.8619 1.8624 2.2972 2.3049 2.3594 2.3599 3.8960 3.8989 4.0940 4.0954 4.1866 4.1894 9.9933 10.0035 10.5720 10.5928 11.4092 11.4647 11.5018 11.5334 k = 0.5500-0.2021 0.4082 ( 3758 PWs) bands (ev): -21.3324 -21.3324 -18.3783 -18.3783 -14.1764 -14.1729 -14.0259 -14.0215 -14.0105 -14.0105 -7.8800 -7.8659 -5.8572 -5.8445 -5.8347 -5.8283 -3.0345 -3.0345 -1.6830 -1.6797 -0.6790 -0.6768 -0.6594 -0.6586 1.3887 1.3888 1.7728 1.7735 1.8503 1.8508 2.2996 2.3063 2.3621 2.3624 3.8968 3.8994 4.1112 4.1124 4.1808 4.1833 9.9982 10.0066 10.5539 10.5725 11.4193 11.4642 11.4996 11.5315 k = 0.5417-0.2165 0.4082 ( 3760 PWs) bands (ev): -21.3325 -21.3325 -18.3780 -18.3780 -14.1763 -14.1734 -14.0260 -14.0223 -14.0108 -14.0108 -7.8781 -7.8662 -5.8532 -5.8423 -5.8341 -5.8289 -3.0383 -3.0382 -1.6879 -1.6852 -0.6752 -0.6733 -0.6560 -0.6553 1.3920 1.3920 1.7676 1.7682 1.8404 1.8407 2.3016 2.3072 2.3644 2.3646 3.8977 3.8999 4.1264 4.1275 4.1758 4.1779 10.0020 10.0088 10.5391 10.5553 11.4290 11.4635 11.4986 11.5298 k = 0.5333-0.2309 0.4082 ( 3760 PWs) bands (ev): -21.3325 -21.3325 -18.3778 -18.3778 -14.1761 -14.1738 -14.0259 -14.0230 -14.0110 -14.0110 -7.8762 -7.8666 -5.8495 -5.8404 -5.8337 -5.8298 -3.0416 -3.0414 -1.6919 -1.6897 -0.6721 -0.6705 -0.6530 -0.6525 1.3948 1.3948 1.7633 1.7638 1.8322 1.8324 2.3032 2.3078 2.3663 2.3664 3.8986 3.9005 4.1393 4.1402 4.1718 4.1734 10.0050 10.0102 10.5275 10.5409 11.4377 11.4625 11.4990 11.5280 k = 0.5250-0.2454 0.4082 ( 3760 PWs) bands (ev): -21.3326 -21.3326 -18.3776 -18.3776 -14.1759 -14.1741 -14.0258 -14.0236 -14.0112 -14.0112 -7.8745 -7.8672 -5.8461 -5.8388 -5.8335 -5.8310 -3.0442 -3.0441 -1.6949 -1.6932 -0.6696 -0.6684 -0.6506 -0.6503 1.3970 1.3971 1.7599 1.7602 1.8257 1.8259 2.3046 2.3080 2.3677 2.3678 3.8995 3.9009 4.1494 4.1502 4.1688 4.1699 10.0072 10.0109 10.5191 10.5294 11.4447 11.4613 11.5012 11.5257 k = 0.5167-0.2598 0.4082 ( 3768 PWs) bands (ev): -21.3326 -21.3326 -18.3774 -18.3774 -14.1757 -14.1745 -14.0257 -14.0241 -14.0114 -14.0114 -7.8729 -7.8680 -5.8431 -5.8377 -5.8335 -5.8323 -3.0462 -3.0461 -1.6969 -1.6958 -0.6678 -0.6669 -0.6489 -0.6487 1.3987 1.3987 1.7574 1.7577 1.8210 1.8211 2.3057 2.3080 2.3687 2.3687 3.9003 3.9012 4.1563 4.1571 4.1672 4.1677 10.0088 10.0112 10.5137 10.5207 11.4500 11.4599 11.5048 11.5227 k = 0.5083-0.2742 0.4082 ( 3764 PWs) bands (ev): -21.3326 -21.3326 -18.3773 -18.3773 -14.1754 -14.1748 -14.0254 -14.0246 -14.0115 -14.0115 -7.8714 -7.8690 -5.8404 -5.8373 -5.8336 -5.8334 -3.0474 -3.0473 -1.6980 -1.6975 -0.6666 -0.6661 -0.6478 -0.6477 1.3997 1.3997 1.7560 1.7561 1.8182 1.8182 2.3066 2.3077 2.3693 2.3693 3.9009 3.9013 4.1597 4.1603 4.1672 4.1672 10.0099 10.0111 10.5113 10.5148 11.4538 11.4584 11.5095 11.5189 k = 0.5000-0.2887 0.4082 ( 3740 PWs) bands (ev): -21.3326 -21.3326 -18.3773 -18.3773 -14.1751 -14.1751 -14.0250 -14.0250 -14.0115 -14.0115 -7.8701 -7.8701 -5.8383 -5.8383 -5.8338 -5.8338 -3.0478 -3.0478 -1.6982 -1.6982 -0.6660 -0.6660 -0.6474 -0.6474 1.4001 1.4001 1.7555 1.7555 1.8173 1.8173 2.3073 2.3073 2.3695 2.3695 3.9012 3.9012 4.1607 4.1607 4.1676 4.1676 10.0107 10.0107 10.5117 10.5117 11.4564 11.4564 11.5144 11.5144 Writing output data file BaSO4.save init_run : 1.04s CPU 0.61s WALL ( 1 calls) electrons : 342.64s CPU 243.44s WALL ( 1 calls) Called by init_run: wfcinit : 0.03s CPU 0.03s WALL ( 1 calls) potinit : 0.12s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 342.64s CPU 243.44s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.24s CPU 0.14s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.28s WALL ( 284 calls) cegterg : 317.46s CPU 228.82s WALL ( 685 calls) Called by sum_band: Called by *egterg: h_psi : 206.96s CPU 130.36s WALL ( 11805 calls) s_psi : 8.06s CPU 5.83s WALL ( 11805 calls) g_psi : 0.40s CPU 0.25s WALL ( 10836 calls) cdiaghg : 96.64s CPU 83.07s WALL ( 11120 calls) cegterg:over : 9.96s CPU 7.49s WALL ( 10836 calls) cegterg:upda : 8.18s CPU 6.61s WALL ( 10836 calls) cegterg:last : 3.80s CPU 2.99s WALL ( 1576 calls) cdiaghg:chol : 5.57s CPU 4.64s WALL ( 11120 calls) cdiaghg:inve : 3.37s CPU 2.97s WALL ( 11120 calls) cdiaghg:para : 5.06s CPU 4.60s WALL ( 22240 calls) Called by h_psi: h_psi:vloc : 187.52s CPU 116.23s WALL ( 11805 calls) h_psi:vnl : 19.10s CPU 13.89s WALL ( 11805 calls) add_vuspsi : 10.29s CPU 7.31s WALL ( 11805 calls) General routines calbec : 8.74s CPU 6.54s WALL ( 11805 calls) fft : 0.09s CPU 0.04s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 177.17s CPU 108.66s WALL ( 920140 calls) interpolate : 0.03s CPU 0.01s WALL ( 4 calls) davcio : 0.32s CPU 0.57s WALL ( 568 calls) Parallel routines fft_scatter : 61.36s CPU 43.67s WALL ( 920163 calls) PWSCF : 5m56.99s CPU 4m29.99s WALL This run was terminated on: 15: 2: 8 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=