Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:49:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Cs2NiO2.save/ file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 108 106 30 2430 2372 358 Max 109 107 31 2431 2396 359 Sum 3897 3845 1083 87501 85853 12919 bravais-lattice index = 14 lattice parameter (alat) = 14.1017 a.u. unit-cell volume = 888.6375 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.101657 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.825621 celldm(5)= -0.825621 celldm(6)= 0.651242 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.651242 0.758870 0.000000 ) a(3) = ( -0.825621 -0.379435 0.417587 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.858174 1.197356 ) b(2) = ( 0.000000 1.317749 1.197356 ) b(3) = ( 0.000000 0.000000 2.394711 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ni 10.00 58.69340 Ni( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 316 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0000000 0.0000000 0.0234776), wk = 0.0031646 k( 3) = ( 0.0000000 0.0000000 0.0469551), wk = 0.0031646 k( 4) = ( 0.0000000 0.0000000 0.0704327), wk = 0.0031646 k( 5) = ( 0.0000000 0.0000000 0.0939102), wk = 0.0031646 k( 6) = ( 0.0000000 0.0000000 0.1173878), wk = 0.0031646 k( 7) = ( 0.0000000 0.0000000 0.1408654), wk = 0.0031646 k( 8) = ( 0.0000000 0.0000000 0.1643429), wk = 0.0031646 k( 9) = ( 0.0000000 0.0000000 0.1878205), wk = 0.0031646 k( 10) = ( 0.0000000 0.0000000 0.2112980), wk = 0.0031646 k( 11) = ( 0.0000000 0.0000000 0.2347756), wk = 0.0031646 k( 12) = ( 0.0000000 0.0000000 0.2582532), wk = 0.0031646 k( 13) = ( 0.0000000 0.0000000 0.2817307), wk = 0.0031646 k( 14) = ( 0.0000000 0.0000000 0.3052083), wk = 0.0031646 k( 15) = ( 0.0000000 0.0000000 0.3286858), wk = 0.0031646 k( 16) = ( 0.0000000 0.0000000 0.3521634), wk = 0.0031646 k( 17) = ( 0.0000000 0.0000000 0.3756410), wk = 0.0031646 k( 18) = ( 0.0000000 0.0000000 0.3991185), wk = 0.0031646 k( 19) = ( 0.0000000 0.0000000 0.4225961), wk = 0.0031646 k( 20) = ( 0.0000000 0.0000000 0.4460736), wk = 0.0031646 k( 21) = ( 0.0000000 0.0000000 0.4695512), wk = 0.0031646 k( 22) = ( 0.0000000 0.0000000 0.4930287), wk = 0.0031646 k( 23) = ( 0.0000000 0.0000000 0.5165063), wk = 0.0031646 k( 24) = ( 0.0000000 0.0000000 0.5399839), wk = 0.0031646 k( 25) = ( 0.0000000 0.0000000 0.5634614), wk = 0.0031646 k( 26) = ( 0.0000000 0.0000000 0.5869390), wk = 0.0031646 k( 27) = ( 0.0000000 0.0000000 0.6104165), wk = 0.0031646 k( 28) = ( 0.0000000 0.0000000 0.6338941), wk = 0.0031646 k( 29) = ( 0.0000000 0.0000000 0.6573716), wk = 0.0031646 k( 30) = ( 0.0000000 0.0000000 0.6808492), wk = 0.0031646 k( 31) = ( 0.0000000 0.0000000 0.7043268), wk = 0.0031646 k( 32) = ( 0.0000000 0.0000000 0.7278043), wk = 0.0031646 k( 33) = ( 0.0000000 0.0000000 0.7512819), wk = 0.0031646 k( 34) = ( 0.0000000 0.0000000 0.7747594), wk = 0.0031646 k( 35) = ( 0.0000000 0.0000000 0.7982370), wk = 0.0031646 k( 36) = ( 0.0000000 0.0000000 0.8217146), wk = 0.0031646 k( 37) = ( 0.0000000 0.0000000 0.8451921), wk = 0.0031646 k( 38) = ( 0.0000000 0.0000000 0.8686697), wk = 0.0031646 k( 39) = ( 0.0000000 0.0000000 0.8921472), wk = 0.0031646 k( 40) = ( 0.0000000 0.0000000 0.9156248), wk = 0.0031646 k( 41) = ( 0.0000000 0.0000000 0.9391024), wk = 0.0031646 k( 42) = ( 0.0000000 0.0000000 0.9625799), wk = 0.0031646 k( 43) = ( 0.0000000 0.0000000 0.9860575), wk = 0.0031646 k( 44) = ( 0.0000000 0.0000000 1.0095350), wk = 0.0031646 k( 45) = ( 0.0000000 0.0000000 1.0330126), wk = 0.0031646 k( 46) = ( 0.0000000 0.0000000 1.0564902), wk = 0.0031646 k( 47) = ( 0.0000000 0.0000000 1.0799677), wk = 0.0031646 k( 48) = ( 0.0000000 0.0000000 1.1034453), wk = 0.0031646 k( 49) = ( 0.0000000 0.0000000 1.1269228), wk = 0.0031646 k( 50) = ( 0.0000000 0.0000000 1.1504004), wk = 0.0031646 k( 51) = ( 0.0000000 0.0000000 1.1738780), wk = 0.0031646 k( 52) = ( 0.0000000 0.0000000 1.1973555), wk = 0.0031646 k( 53) = ( 0.0000000 0.0000000 1.1973555), wk = 0.0031646 k( 54) = ( -0.0088004 0.0191490 1.1973555), wk = 0.0031646 k( 55) = ( -0.0176008 0.0382979 1.1973555), wk = 0.0031646 k( 56) = ( -0.0264012 0.0574469 1.1973555), wk = 0.0031646 k( 57) = ( -0.0352015 0.0765958 1.1973555), wk = 0.0031646 k( 58) = ( -0.0440019 0.0957448 1.1973555), wk = 0.0031646 k( 59) = ( -0.0528023 0.1148938 1.1973555), wk = 0.0031646 k( 60) = ( -0.0528023 0.1148938 1.1973555), wk = 0.0031646 k( 61) = ( -0.0597898 0.1300980 1.1806226), wk = 0.0031646 k( 62) = ( -0.0667772 0.1453021 1.1638896), wk = 0.0031646 k( 63) = ( -0.0737647 0.1605063 1.1471566), wk = 0.0031646 k( 64) = ( -0.0807522 0.1757105 1.1304237), wk = 0.0031646 k( 65) = ( -0.0877396 0.1909147 1.1136907), wk = 0.0031646 k( 66) = ( -0.0947271 0.2061189 1.0969578), wk = 0.0031646 k( 67) = ( -0.1017146 0.2213231 1.0802248), wk = 0.0031646 k( 68) = ( -0.1087020 0.2365272 1.0634919), wk = 0.0031646 k( 69) = ( -0.1156895 0.2517314 1.0467589), wk = 0.0031646 k( 70) = ( -0.1226770 0.2669356 1.0300259), wk = 0.0031646 k( 71) = ( -0.1296644 0.2821398 1.0132930), wk = 0.0031646 k( 72) = ( -0.1366519 0.2973440 0.9965600), wk = 0.0031646 k( 73) = ( -0.1436393 0.3125481 0.9798271), wk = 0.0031646 k( 74) = ( -0.1506268 0.3277523 0.9630941), wk = 0.0031646 k( 75) = ( -0.1576143 0.3429565 0.9463612), wk = 0.0031646 k( 76) = ( -0.1646017 0.3581607 0.9296282), wk = 0.0031646 k( 77) = ( -0.1715892 0.3733649 0.9128952), wk = 0.0031646 k( 78) = ( -0.1785767 0.3885691 0.8961623), wk = 0.0031646 k( 79) = ( -0.1855641 0.4037733 0.8794293), wk = 0.0031646 k( 80) = ( -0.1925516 0.4189774 0.8626964), wk = 0.0031646 k( 81) = ( -0.1995391 0.4341816 0.8459634), wk = 0.0031646 k( 82) = ( -0.2065265 0.4493858 0.8292305), wk = 0.0031646 k( 83) = ( -0.2135140 0.4645900 0.8124975), wk = 0.0031646 k( 84) = ( -0.2205014 0.4797942 0.7957646), wk = 0.0031646 k( 85) = ( -0.2274889 0.4949984 0.7790316), wk = 0.0031646 k( 86) = ( -0.2344764 0.5102025 0.7622986), wk = 0.0031646 k( 87) = ( -0.2414638 0.5254067 0.7455657), wk = 0.0031646 k( 88) = ( -0.2484513 0.5406109 0.7288327), wk = 0.0031646 k( 89) = ( -0.2554388 0.5558151 0.7120998), wk = 0.0031646 k( 90) = ( -0.2624262 0.5710193 0.6953668), wk = 0.0031646 k( 91) = ( -0.2694137 0.5862234 0.6786339), wk = 0.0031646 k( 92) = ( -0.2764012 0.6014276 0.6619009), wk = 0.0031646 k( 93) = ( -0.2764012 0.6014276 0.6619009), wk = 0.0031646 k( 94) = ( -0.2694911 0.5863919 0.6453534), wk = 0.0031646 k( 95) = ( -0.2625811 0.5713563 0.6288059), wk = 0.0031646 k( 96) = ( -0.2556711 0.5563206 0.6122583), wk = 0.0031646 k( 97) = ( -0.2487610 0.5412849 0.5957108), wk = 0.0031646 k( 98) = ( -0.2418510 0.5262492 0.5791633), wk = 0.0031646 k( 99) = ( -0.2349410 0.5112135 0.5626158), wk = 0.0031646 k( 100) = ( -0.2280310 0.4961778 0.5460682), wk = 0.0031646 k( 101) = ( -0.2211209 0.4811421 0.5295207), wk = 0.0031646 k( 102) = ( -0.2142109 0.4661064 0.5129732), wk = 0.0031646 k( 103) = ( -0.2073009 0.4510707 0.4964257), wk = 0.0031646 k( 104) = ( -0.2003908 0.4360350 0.4798782), wk = 0.0031646 k( 105) = ( -0.1934808 0.4209993 0.4633306), wk = 0.0031646 k( 106) = ( -0.1865708 0.4059637 0.4467831), wk = 0.0031646 k( 107) = ( -0.1796608 0.3909280 0.4302356), wk = 0.0031646 k( 108) = ( -0.1727507 0.3758923 0.4136881), wk = 0.0031646 k( 109) = ( -0.1658407 0.3608566 0.3971405), wk = 0.0031646 k( 110) = ( -0.1589307 0.3458209 0.3805930), wk = 0.0031646 k( 111) = ( -0.1520206 0.3307852 0.3640455), wk = 0.0031646 k( 112) = ( -0.1451106 0.3157495 0.3474980), wk = 0.0031646 k( 113) = ( -0.1382006 0.3007138 0.3309505), wk = 0.0031646 k( 114) = ( -0.1312906 0.2856781 0.3144029), wk = 0.0031646 k( 115) = ( -0.1243805 0.2706424 0.2978554), wk = 0.0031646 k( 116) = ( -0.1174705 0.2556067 0.2813079), wk = 0.0031646 k( 117) = ( -0.1105605 0.2405710 0.2647604), wk = 0.0031646 k( 118) = ( -0.1036504 0.2255354 0.2482128), wk = 0.0031646 k( 119) = ( -0.0967404 0.2104997 0.2316653), wk = 0.0031646 k( 120) = ( -0.0898304 0.1954640 0.2151178), wk = 0.0031646 k( 121) = ( -0.0829204 0.1804283 0.1985703), wk = 0.0031646 k( 122) = ( -0.0760103 0.1653926 0.1820228), wk = 0.0031646 k( 123) = ( -0.0691003 0.1503569 0.1654752), wk = 0.0031646 k( 124) = ( -0.0621903 0.1353212 0.1489277), wk = 0.0031646 k( 125) = ( -0.0552802 0.1202855 0.1323802), wk = 0.0031646 k( 126) = ( -0.0483702 0.1052498 0.1158327), wk = 0.0031646 k( 127) = ( -0.0414602 0.0902141 0.0992851), wk = 0.0031646 k( 128) = ( -0.0345501 0.0751784 0.0827376), wk = 0.0031646 k( 129) = ( -0.0276401 0.0601428 0.0661901), wk = 0.0031646 k( 130) = ( -0.0207301 0.0451071 0.0496426), wk = 0.0031646 k( 131) = ( -0.0138201 0.0300714 0.0330951), wk = 0.0031646 k( 132) = ( -0.0069100 0.0150357 0.0165475), wk = 0.0031646 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 135) = ( 0.0208333 0.0095745 -0.0000000), wk = 0.0031646 k( 136) = ( 0.0416667 0.0191490 -0.0000000), wk = 0.0031646 k( 137) = ( 0.0625000 0.0287234 -0.0000000), wk = 0.0031646 k( 138) = ( 0.0833333 0.0382979 -0.0000000), wk = 0.0031646 k( 139) = ( 0.1041667 0.0478724 -0.0000000), wk = 0.0031646 k( 140) = ( 0.1250000 0.0574469 -0.0000000), wk = 0.0031646 k( 141) = ( 0.1458333 0.0670214 -0.0000000), wk = 0.0031646 k( 142) = ( 0.1666667 0.0765958 -0.0000000), wk = 0.0031646 k( 143) = ( 0.1875000 0.0861703 -0.0000000), wk = 0.0031646 k( 144) = ( 0.2083333 0.0957448 -0.0000000), wk = 0.0031646 k( 145) = ( 0.2291667 0.1053193 -0.0000000), wk = 0.0031646 k( 146) = ( 0.2500000 0.1148938 -0.0000000), wk = 0.0031646 k( 147) = ( 0.2708333 0.1244683 -0.0000000), wk = 0.0031646 k( 148) = ( 0.2916667 0.1340427 -0.0000000), wk = 0.0031646 k( 149) = ( 0.3125000 0.1436172 -0.0000000), wk = 0.0031646 k( 150) = ( 0.3333333 0.1531917 -0.0000000), wk = 0.0031646 k( 151) = ( 0.3541667 0.1627662 -0.0000000), wk = 0.0031646 k( 152) = ( 0.3750000 0.1723407 -0.0000000), wk = 0.0031646 k( 153) = ( 0.3958333 0.1819151 -0.0000000), wk = 0.0031646 k( 154) = ( 0.4166667 0.1914896 -0.0000000), wk = 0.0031646 k( 155) = ( 0.4375000 0.2010641 -0.0000000), wk = 0.0031646 k( 156) = ( 0.4583333 0.2106386 -0.0000000), wk = 0.0031646 k( 157) = ( 0.4791667 0.2202131 -0.0000000), wk = 0.0031646 k( 158) = ( 0.5000000 0.2297875 -0.0000000), wk = 0.0031646 k( 159) = ( 0.5000000 0.2297875 -0.0000000), wk = 0.0031646 k( 160) = ( 0.4930125 0.2449917 0.0167329), wk = 0.0031646 k( 161) = ( 0.4860251 0.2601959 0.0334659), wk = 0.0031646 k( 162) = ( 0.4790376 0.2754001 0.0501989), wk = 0.0031646 k( 163) = ( 0.4720501 0.2906043 0.0669318), wk = 0.0031646 k( 164) = ( 0.4650627 0.3058085 0.0836648), wk = 0.0031646 k( 165) = ( 0.4580752 0.3210126 0.1003977), wk = 0.0031646 k( 166) = ( 0.4510878 0.3362168 0.1171307), wk = 0.0031646 k( 167) = ( 0.4441003 0.3514210 0.1338637), wk = 0.0031646 k( 168) = ( 0.4371128 0.3666252 0.1505966), wk = 0.0031646 k( 169) = ( 0.4301254 0.3818294 0.1673296), wk = 0.0031646 k( 170) = ( 0.4231379 0.3970336 0.1840625), wk = 0.0031646 k( 171) = ( 0.4161504 0.4122378 0.2007955), wk = 0.0031646 k( 172) = ( 0.4091630 0.4274419 0.2175284), wk = 0.0031646 k( 173) = ( 0.4021755 0.4426461 0.2342614), wk = 0.0031646 k( 174) = ( 0.3951880 0.4578503 0.2509944), wk = 0.0031646 k( 175) = ( 0.3882006 0.4730545 0.2677273), wk = 0.0031646 k( 176) = ( 0.3812131 0.4882587 0.2844603), wk = 0.0031646 k( 177) = ( 0.3742257 0.5034628 0.3011932), wk = 0.0031646 k( 178) = ( 0.3672382 0.5186670 0.3179262), wk = 0.0031646 k( 179) = ( 0.3602507 0.5338712 0.3346591), wk = 0.0031646 k( 180) = ( 0.3532633 0.5490754 0.3513921), wk = 0.0031646 k( 181) = ( 0.3462758 0.5642796 0.3681250), wk = 0.0031646 k( 182) = ( 0.3392883 0.5794838 0.3848580), wk = 0.0031646 k( 183) = ( 0.3323009 0.5946879 0.4015910), wk = 0.0031646 k( 184) = ( 0.3253134 0.6098921 0.4183239), wk = 0.0031646 k( 185) = ( 0.3183259 0.6250963 0.4350569), wk = 0.0031646 k( 186) = ( 0.3113385 0.6403005 0.4517898), wk = 0.0031646 k( 187) = ( 0.3043510 0.6555047 0.4685228), wk = 0.0031646 k( 188) = ( 0.2973635 0.6707089 0.4852557), wk = 0.0031646 k( 189) = ( 0.2903761 0.6859130 0.5019887), wk = 0.0031646 k( 190) = ( 0.2833886 0.7011172 0.5187217), wk = 0.0031646 k( 191) = ( 0.2764012 0.7163214 0.5354546), wk = 0.0031646 k( 192) = ( 0.2764012 0.7163214 0.5354546), wk = 0.0031646 k( 193) = ( 0.2551395 0.7119024 0.5403179), wk = 0.0031646 k( 194) = ( 0.2338779 0.7074834 0.5451813), wk = 0.0031646 k( 195) = ( 0.2126163 0.7030644 0.5500446), wk = 0.0031646 k( 196) = ( 0.1913546 0.6986454 0.5549079), wk = 0.0031646 k( 197) = ( 0.1700930 0.6942265 0.5597712), wk = 0.0031646 k( 198) = ( 0.1488314 0.6898075 0.5646345), wk = 0.0031646 k( 199) = ( 0.1275698 0.6853885 0.5694978), wk = 0.0031646 k( 200) = ( 0.1063081 0.6809695 0.5743612), wk = 0.0031646 k( 201) = ( 0.0850465 0.6765505 0.5792245), wk = 0.0031646 k( 202) = ( 0.0637849 0.6721315 0.5840878), wk = 0.0031646 k( 203) = ( 0.0425233 0.6677125 0.5889511), wk = 0.0031646 k( 204) = ( 0.0212616 0.6632935 0.5938144), wk = 0.0031646 k( 205) = ( 0.0000000 0.6588745 0.5986778), wk = 0.0031646 k( 206) = ( 0.0000000 0.6588745 0.5986778), wk = 0.0031646 k( 207) = ( 0.0069444 0.6437640 0.6153077), wk = 0.0031646 k( 208) = ( 0.0138889 0.6286534 0.6319376), wk = 0.0031646 k( 209) = ( 0.0208333 0.6135428 0.6485676), wk = 0.0031646 k( 210) = ( 0.0277778 0.5984322 0.6651975), wk = 0.0031646 k( 211) = ( 0.0347222 0.5833216 0.6818274), wk = 0.0031646 k( 212) = ( 0.0416667 0.5682111 0.6984574), wk = 0.0031646 k( 213) = ( 0.0486111 0.5531005 0.7150873), wk = 0.0031646 k( 214) = ( 0.0555556 0.5379899 0.7317173), wk = 0.0031646 k( 215) = ( 0.0625000 0.5228793 0.7483472), wk = 0.0031646 k( 216) = ( 0.0694444 0.5077688 0.7649771), wk = 0.0031646 k( 217) = ( 0.0763889 0.4926582 0.7816071), wk = 0.0031646 k( 218) = ( 0.0833333 0.4775476 0.7982370), wk = 0.0031646 k( 219) = ( 0.0902778 0.4624370 0.8148670), wk = 0.0031646 k( 220) = ( 0.0972222 0.4473265 0.8314969), wk = 0.0031646 k( 221) = ( 0.1041667 0.4322159 0.8481268), wk = 0.0031646 k( 222) = ( 0.1111111 0.4171053 0.8647568), wk = 0.0031646 k( 223) = ( 0.1180556 0.4019947 0.8813867), wk = 0.0031646 k( 224) = ( 0.1250000 0.3868841 0.8980166), wk = 0.0031646 k( 225) = ( 0.1319444 0.3717736 0.9146466), wk = 0.0031646 k( 226) = ( 0.1388889 0.3566630 0.9312765), wk = 0.0031646 k( 227) = ( 0.1458333 0.3415524 0.9479064), wk = 0.0031646 k( 228) = ( 0.1527778 0.3264418 0.9645364), wk = 0.0031646 k( 229) = ( 0.1597222 0.3113313 0.9811663), wk = 0.0031646 k( 230) = ( 0.1666667 0.2962207 0.9977963), wk = 0.0031646 k( 231) = ( 0.1736111 0.2811101 1.0144262), wk = 0.0031646 k( 232) = ( 0.1805556 0.2659995 1.0310561), wk = 0.0031646 k( 233) = ( 0.1875000 0.2508890 1.0476861), wk = 0.0031646 k( 234) = ( 0.1944444 0.2357784 1.0643160), wk = 0.0031646 k( 235) = ( 0.2013889 0.2206678 1.0809460), wk = 0.0031646 k( 236) = ( 0.2083333 0.2055572 1.0975759), wk = 0.0031646 k( 237) = ( 0.2152778 0.1904466 1.1142058), wk = 0.0031646 k( 238) = ( 0.2222222 0.1753361 1.1308358), wk = 0.0031646 k( 239) = ( 0.2291667 0.1602255 1.1474657), wk = 0.0031646 k( 240) = ( 0.2361111 0.1451149 1.1640956), wk = 0.0031646 k( 241) = ( 0.2430556 0.1300043 1.1807256), wk = 0.0031646 k( 242) = ( 0.2500000 0.1148938 1.1973555), wk = 0.0031646 k( 243) = ( 0.2500000 0.1148938 1.1973555), wk = 0.0031646 k( 244) = ( 0.2692308 0.1237318 1.1876289), wk = 0.0031646 k( 245) = ( 0.2884615 0.1325697 1.1779022), wk = 0.0031646 k( 246) = ( 0.3076923 0.1414077 1.1681756), wk = 0.0031646 k( 247) = ( 0.3269231 0.1502457 1.1584490), wk = 0.0031646 k( 248) = ( 0.3461538 0.1590837 1.1487223), wk = 0.0031646 k( 249) = ( 0.3653846 0.1679217 1.1389957), wk = 0.0031646 k( 250) = ( 0.3846154 0.1767596 1.1292690), wk = 0.0031646 k( 251) = ( 0.4038462 0.1855976 1.1195424), wk = 0.0031646 k( 252) = ( 0.4230769 0.1944356 1.1098158), wk = 0.0031646 k( 253) = ( 0.4423077 0.2032736 1.1000891), wk = 0.0031646 k( 254) = ( 0.4615385 0.2121116 1.0903625), wk = 0.0031646 k( 255) = ( 0.4807692 0.2209496 1.0806359), wk = 0.0031646 k( 256) = ( 0.5000000 0.2297875 1.0709092), wk = 0.0031646 k( 257) = ( 0.5000000 0.2297875 1.0709092), wk = 0.0031646 k( 258) = ( 0.5000000 0.2297875 1.0476286), wk = 0.0031646 k( 259) = ( 0.5000000 0.2297875 1.0243480), wk = 0.0031646 k( 260) = ( 0.5000000 0.2297875 1.0010673), wk = 0.0031646 k( 261) = ( 0.5000000 0.2297875 0.9777867), wk = 0.0031646 k( 262) = ( 0.5000000 0.2297875 0.9545060), wk = 0.0031646 k( 263) = ( 0.5000000 0.2297875 0.9312254), wk = 0.0031646 k( 264) = ( 0.5000000 0.2297875 0.9079448), wk = 0.0031646 k( 265) = ( 0.5000000 0.2297875 0.8846641), wk = 0.0031646 k( 266) = ( 0.5000000 0.2297875 0.8613835), wk = 0.0031646 k( 267) = ( 0.5000000 0.2297875 0.8381029), wk = 0.0031646 k( 268) = ( 0.5000000 0.2297875 0.8148222), wk = 0.0031646 k( 269) = ( 0.5000000 0.2297875 0.7915416), wk = 0.0031646 k( 270) = ( 0.5000000 0.2297875 0.7682610), wk = 0.0031646 k( 271) = ( 0.5000000 0.2297875 0.7449803), wk = 0.0031646 k( 272) = ( 0.5000000 0.2297875 0.7216997), wk = 0.0031646 k( 273) = ( 0.5000000 0.2297875 0.6984191), wk = 0.0031646 k( 274) = ( 0.5000000 0.2297875 0.6751384), wk = 0.0031646 k( 275) = ( 0.5000000 0.2297875 0.6518578), wk = 0.0031646 k( 276) = ( 0.5000000 0.2297875 0.6285772), wk = 0.0031646 k( 277) = ( 0.5000000 0.2297875 0.6052965), wk = 0.0031646 k( 278) = ( 0.5000000 0.2297875 0.5820159), wk = 0.0031646 k( 279) = ( 0.5000000 0.2297875 0.5587352), wk = 0.0031646 k( 280) = ( 0.5000000 0.2297875 0.5354546), wk = 0.0031646 k( 281) = ( 0.5000000 0.2297875 0.5121740), wk = 0.0031646 k( 282) = ( 0.5000000 0.2297875 0.4888933), wk = 0.0031646 k( 283) = ( 0.5000000 0.2297875 0.4656127), wk = 0.0031646 k( 284) = ( 0.5000000 0.2297875 0.4423321), wk = 0.0031646 k( 285) = ( 0.5000000 0.2297875 0.4190514), wk = 0.0031646 k( 286) = ( 0.5000000 0.2297875 0.3957708), wk = 0.0031646 k( 287) = ( 0.5000000 0.2297875 0.3724902), wk = 0.0031646 k( 288) = ( 0.5000000 0.2297875 0.3492095), wk = 0.0031646 k( 289) = ( 0.5000000 0.2297875 0.3259289), wk = 0.0031646 k( 290) = ( 0.5000000 0.2297875 0.3026482), wk = 0.0031646 k( 291) = ( 0.5000000 0.2297875 0.2793676), wk = 0.0031646 k( 292) = ( 0.5000000 0.2297875 0.2560870), wk = 0.0031646 k( 293) = ( 0.5000000 0.2297875 0.2328064), wk = 0.0031646 k( 294) = ( 0.5000000 0.2297875 0.2095257), wk = 0.0031646 k( 295) = ( 0.5000000 0.2297875 0.1862451), wk = 0.0031646 k( 296) = ( 0.5000000 0.2297875 0.1629644), wk = 0.0031646 k( 297) = ( 0.5000000 0.2297875 0.1396838), wk = 0.0031646 k( 298) = ( 0.5000000 0.2297875 0.1164032), wk = 0.0031646 k( 299) = ( 0.5000000 0.2297875 0.0931226), wk = 0.0031646 k( 300) = ( 0.5000000 0.2297875 0.0698419), wk = 0.0031646 k( 301) = ( 0.5000000 0.2297875 0.0465613), wk = 0.0031646 k( 302) = ( 0.5000000 0.2297875 0.0232806), wk = 0.0031646 k( 303) = ( 0.5000000 0.2297875 -0.0000000), wk = 0.0031646 k( 304) = ( 0.0000000 0.0000000 1.1973555), wk = 0.0031646 k( 305) = ( 0.0208333 0.0095745 1.1973555), wk = 0.0031646 k( 306) = ( 0.0416667 0.0191490 1.1973555), wk = 0.0031646 k( 307) = ( 0.0625000 0.0287234 1.1973555), wk = 0.0031646 k( 308) = ( 0.0833333 0.0382979 1.1973555), wk = 0.0031646 k( 309) = ( 0.1041667 0.0478724 1.1973555), wk = 0.0031646 k( 310) = ( 0.1250000 0.0574469 1.1973555), wk = 0.0031646 k( 311) = ( 0.1458333 0.0670214 1.1973555), wk = 0.0031646 k( 312) = ( 0.1666667 0.0765958 1.1973555), wk = 0.0031646 k( 313) = ( 0.1875000 0.0861703 1.1973555), wk = 0.0031646 k( 314) = ( 0.2083333 0.0957448 1.1973555), wk = 0.0031646 k( 315) = ( 0.2291667 0.1053193 1.1973555), wk = 0.0031646 k( 316) = ( 0.2500000 0.1148938 1.1973555), wk = 0.0031646 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0000000 0.0000000 0.0098039), wk = 0.0031646 k( 3) = ( 0.0000000 0.0000000 0.0196078), wk = 0.0031646 k( 4) = ( 0.0000000 0.0000000 0.0294118), wk = 0.0031646 k( 5) = ( 0.0000000 0.0000000 0.0392157), wk = 0.0031646 k( 6) = ( 0.0000000 0.0000000 0.0490196), wk = 0.0031646 k( 7) = ( 0.0000000 0.0000000 0.0588235), wk = 0.0031646 k( 8) = ( 0.0000000 0.0000000 0.0686275), wk = 0.0031646 k( 9) = ( 0.0000000 0.0000000 0.0784314), wk = 0.0031646 k( 10) = ( 0.0000000 0.0000000 0.0882353), wk = 0.0031646 k( 11) = ( 0.0000000 0.0000000 0.0980392), wk = 0.0031646 k( 12) = ( 0.0000000 0.0000000 0.1078431), wk = 0.0031646 k( 13) = ( 0.0000000 0.0000000 0.1176471), wk = 0.0031646 k( 14) = ( 0.0000000 0.0000000 0.1274510), wk = 0.0031646 k( 15) = ( 0.0000000 0.0000000 0.1372549), wk = 0.0031646 k( 16) = ( 0.0000000 0.0000000 0.1470588), wk = 0.0031646 k( 17) = ( 0.0000000 0.0000000 0.1568627), wk = 0.0031646 k( 18) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0031646 k( 19) = ( 0.0000000 0.0000000 0.1764706), wk = 0.0031646 k( 20) = ( 0.0000000 0.0000000 0.1862745), wk = 0.0031646 k( 21) = ( 0.0000000 0.0000000 0.1960784), wk = 0.0031646 k( 22) = ( 0.0000000 0.0000000 0.2058823), wk = 0.0031646 k( 23) = ( 0.0000000 0.0000000 0.2156863), wk = 0.0031646 k( 24) = ( 0.0000000 0.0000000 0.2254902), wk = 0.0031646 k( 25) = ( 0.0000000 0.0000000 0.2352941), wk = 0.0031646 k( 26) = ( 0.0000000 0.0000000 0.2450980), wk = 0.0031646 k( 27) = ( 0.0000000 0.0000000 0.2549020), wk = 0.0031646 k( 28) = ( 0.0000000 0.0000000 0.2647059), wk = 0.0031646 k( 29) = ( 0.0000000 0.0000000 0.2745098), wk = 0.0031646 k( 30) = ( 0.0000000 0.0000000 0.2843137), wk = 0.0031646 k( 31) = ( 0.0000000 0.0000000 0.2941177), wk = 0.0031646 k( 32) = ( 0.0000000 0.0000000 0.3039216), wk = 0.0031646 k( 33) = ( 0.0000000 0.0000000 0.3137255), wk = 0.0031646 k( 34) = ( 0.0000000 0.0000000 0.3235294), wk = 0.0031646 k( 35) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0031646 k( 36) = ( 0.0000000 0.0000000 0.3431373), wk = 0.0031646 k( 37) = ( 0.0000000 0.0000000 0.3529412), wk = 0.0031646 k( 38) = ( 0.0000000 0.0000000 0.3627451), wk = 0.0031646 k( 39) = ( 0.0000000 0.0000000 0.3725490), wk = 0.0031646 k( 40) = ( 0.0000000 0.0000000 0.3823529), wk = 0.0031646 k( 41) = ( 0.0000000 0.0000000 0.3921569), wk = 0.0031646 k( 42) = ( 0.0000000 0.0000000 0.4019608), wk = 0.0031646 k( 43) = ( 0.0000000 0.0000000 0.4117647), wk = 0.0031646 k( 44) = ( 0.0000000 0.0000000 0.4215686), wk = 0.0031646 k( 45) = ( 0.0000000 0.0000000 0.4313726), wk = 0.0031646 k( 46) = ( 0.0000000 0.0000000 0.4411765), wk = 0.0031646 k( 47) = ( 0.0000000 0.0000000 0.4509804), wk = 0.0031646 k( 48) = ( 0.0000000 0.0000000 0.4607843), wk = 0.0031646 k( 49) = ( 0.0000000 0.0000000 0.4705882), wk = 0.0031646 k( 50) = ( 0.0000000 0.0000000 0.4803922), wk = 0.0031646 k( 51) = ( 0.0000000 0.0000000 0.4901961), wk = 0.0031646 k( 52) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031646 k( 53) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031646 k( 54) = ( -0.0088004 0.0088004 0.5000000), wk = 0.0031646 k( 55) = ( -0.0176008 0.0176008 0.5000000), wk = 0.0031646 k( 56) = ( -0.0264012 0.0264012 0.5000000), wk = 0.0031646 k( 57) = ( -0.0352015 0.0352015 0.5000000), wk = 0.0031646 k( 58) = ( -0.0440019 0.0440019 0.5000000), wk = 0.0031646 k( 59) = ( -0.0528023 0.0528023 0.5000000), wk = 0.0031646 k( 60) = ( -0.0528023 0.0528023 0.5000000), wk = 0.0031646 k( 61) = ( -0.0597898 0.0597898 0.4930125), wk = 0.0031646 k( 62) = ( -0.0667772 0.0667772 0.4860251), wk = 0.0031646 k( 63) = ( -0.0737647 0.0737647 0.4790376), wk = 0.0031646 k( 64) = ( -0.0807522 0.0807522 0.4720501), wk = 0.0031646 k( 65) = ( -0.0877396 0.0877396 0.4650627), wk = 0.0031646 k( 66) = ( -0.0947271 0.0947271 0.4580752), wk = 0.0031646 k( 67) = ( -0.1017146 0.1017146 0.4510878), wk = 0.0031646 k( 68) = ( -0.1087020 0.1087020 0.4441003), wk = 0.0031646 k( 69) = ( -0.1156895 0.1156895 0.4371128), wk = 0.0031646 k( 70) = ( -0.1226770 0.1226769 0.4301254), wk = 0.0031646 k( 71) = ( -0.1296644 0.1296644 0.4231379), wk = 0.0031646 k( 72) = ( -0.1366519 0.1366519 0.4161504), wk = 0.0031646 k( 73) = ( -0.1436393 0.1436393 0.4091630), wk = 0.0031646 k( 74) = ( -0.1506268 0.1506268 0.4021755), wk = 0.0031646 k( 75) = ( -0.1576143 0.1576143 0.3951880), wk = 0.0031646 k( 76) = ( -0.1646017 0.1646017 0.3882006), wk = 0.0031646 k( 77) = ( -0.1715892 0.1715892 0.3812131), wk = 0.0031646 k( 78) = ( -0.1785767 0.1785767 0.3742257), wk = 0.0031646 k( 79) = ( -0.1855641 0.1855641 0.3672382), wk = 0.0031646 k( 80) = ( -0.1925516 0.1925516 0.3602507), wk = 0.0031646 k( 81) = ( -0.1995391 0.1995391 0.3532633), wk = 0.0031646 k( 82) = ( -0.2065265 0.2065265 0.3462758), wk = 0.0031646 k( 83) = ( -0.2135140 0.2135140 0.3392883), wk = 0.0031646 k( 84) = ( -0.2205014 0.2205015 0.3323009), wk = 0.0031646 k( 85) = ( -0.2274889 0.2274889 0.3253134), wk = 0.0031646 k( 86) = ( -0.2344764 0.2344764 0.3183259), wk = 0.0031646 k( 87) = ( -0.2414638 0.2414638 0.3113385), wk = 0.0031646 k( 88) = ( -0.2484513 0.2484513 0.3043510), wk = 0.0031646 k( 89) = ( -0.2554388 0.2554388 0.2973635), wk = 0.0031646 k( 90) = ( -0.2624262 0.2624262 0.2903761), wk = 0.0031646 k( 91) = ( -0.2694137 0.2694137 0.2833886), wk = 0.0031646 k( 92) = ( -0.2764012 0.2764012 0.2764012), wk = 0.0031646 k( 93) = ( -0.2764012 0.2764012 0.2764012), wk = 0.0031646 k( 94) = ( -0.2694911 0.2694911 0.2694911), wk = 0.0031646 k( 95) = ( -0.2625811 0.2625811 0.2625811), wk = 0.0031646 k( 96) = ( -0.2556711 0.2556711 0.2556711), wk = 0.0031646 k( 97) = ( -0.2487610 0.2487610 0.2487610), wk = 0.0031646 k( 98) = ( -0.2418510 0.2418510 0.2418510), wk = 0.0031646 k( 99) = ( -0.2349410 0.2349410 0.2349410), wk = 0.0031646 k( 100) = ( -0.2280310 0.2280310 0.2280309), wk = 0.0031646 k( 101) = ( -0.2211209 0.2211209 0.2211209), wk = 0.0031646 k( 102) = ( -0.2142109 0.2142109 0.2142109), wk = 0.0031646 k( 103) = ( -0.2073009 0.2073009 0.2073009), wk = 0.0031646 k( 104) = ( -0.2003908 0.2003908 0.2003908), wk = 0.0031646 k( 105) = ( -0.1934808 0.1934808 0.1934808), wk = 0.0031646 k( 106) = ( -0.1865708 0.1865708 0.1865708), wk = 0.0031646 k( 107) = ( -0.1796608 0.1796608 0.1796608), wk = 0.0031646 k( 108) = ( -0.1727507 0.1727507 0.1727507), wk = 0.0031646 k( 109) = ( -0.1658407 0.1658407 0.1658407), wk = 0.0031646 k( 110) = ( -0.1589307 0.1589307 0.1589307), wk = 0.0031646 k( 111) = ( -0.1520206 0.1520206 0.1520206), wk = 0.0031646 k( 112) = ( -0.1451106 0.1451106 0.1451106), wk = 0.0031646 k( 113) = ( -0.1382006 0.1382006 0.1382006), wk = 0.0031646 k( 114) = ( -0.1312906 0.1312906 0.1312906), wk = 0.0031646 k( 115) = ( -0.1243805 0.1243805 0.1243805), wk = 0.0031646 k( 116) = ( -0.1174705 0.1174705 0.1174705), wk = 0.0031646 k( 117) = ( -0.1105605 0.1105605 0.1105605), wk = 0.0031646 k( 118) = ( -0.1036504 0.1036504 0.1036504), wk = 0.0031646 k( 119) = ( -0.0967404 0.0967404 0.0967404), wk = 0.0031646 k( 120) = ( -0.0898304 0.0898304 0.0898304), wk = 0.0031646 k( 121) = ( -0.0829204 0.0829204 0.0829203), wk = 0.0031646 k( 122) = ( -0.0760103 0.0760103 0.0760103), wk = 0.0031646 k( 123) = ( -0.0691003 0.0691003 0.0691003), wk = 0.0031646 k( 124) = ( -0.0621903 0.0621903 0.0621903), wk = 0.0031646 k( 125) = ( -0.0552802 0.0552802 0.0552802), wk = 0.0031646 k( 126) = ( -0.0483702 0.0483702 0.0483702), wk = 0.0031646 k( 127) = ( -0.0414602 0.0414602 0.0414602), wk = 0.0031646 k( 128) = ( -0.0345501 0.0345501 0.0345501), wk = 0.0031646 k( 129) = ( -0.0276401 0.0276401 0.0276401), wk = 0.0031646 k( 130) = ( -0.0207301 0.0207301 0.0207301), wk = 0.0031646 k( 131) = ( -0.0138201 0.0138201 0.0138201), wk = 0.0031646 k( 132) = ( -0.0069100 0.0069100 0.0069100), wk = 0.0031646 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 135) = ( 0.0208333 0.0208333 -0.0208333), wk = 0.0031646 k( 136) = ( 0.0416667 0.0416667 -0.0416667), wk = 0.0031646 k( 137) = ( 0.0625000 0.0625000 -0.0625000), wk = 0.0031646 k( 138) = ( 0.0833333 0.0833333 -0.0833333), wk = 0.0031646 k( 139) = ( 0.1041667 0.1041667 -0.1041667), wk = 0.0031646 k( 140) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0031646 k( 141) = ( 0.1458333 0.1458333 -0.1458333), wk = 0.0031646 k( 142) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0031646 k( 143) = ( 0.1875000 0.1875000 -0.1875000), wk = 0.0031646 k( 144) = ( 0.2083333 0.2083333 -0.2083333), wk = 0.0031646 k( 145) = ( 0.2291667 0.2291667 -0.2291667), wk = 0.0031646 k( 146) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0031646 k( 147) = ( 0.2708333 0.2708333 -0.2708333), wk = 0.0031646 k( 148) = ( 0.2916667 0.2916667 -0.2916667), wk = 0.0031646 k( 149) = ( 0.3125000 0.3125000 -0.3125000), wk = 0.0031646 k( 150) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0031646 k( 151) = ( 0.3541667 0.3541667 -0.3541667), wk = 0.0031646 k( 152) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0031646 k( 153) = ( 0.3958333 0.3958333 -0.3958333), wk = 0.0031646 k( 154) = ( 0.4166667 0.4166667 -0.4166667), wk = 0.0031646 k( 155) = ( 0.4375000 0.4375000 -0.4375000), wk = 0.0031646 k( 156) = ( 0.4583333 0.4583333 -0.4583333), wk = 0.0031646 k( 157) = ( 0.4791667 0.4791667 -0.4791667), wk = 0.0031646 k( 158) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031646 k( 159) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031646 k( 160) = ( 0.4930125 0.5069875 -0.4930125), wk = 0.0031646 k( 161) = ( 0.4860251 0.5139749 -0.4860251), wk = 0.0031646 k( 162) = ( 0.4790376 0.5209624 -0.4790376), wk = 0.0031646 k( 163) = ( 0.4720501 0.5279499 -0.4720501), wk = 0.0031646 k( 164) = ( 0.4650627 0.5349373 -0.4650627), wk = 0.0031646 k( 165) = ( 0.4580752 0.5419248 -0.4580752), wk = 0.0031646 k( 166) = ( 0.4510878 0.5489122 -0.4510878), wk = 0.0031646 k( 167) = ( 0.4441003 0.5558997 -0.4441003), wk = 0.0031646 k( 168) = ( 0.4371128 0.5628872 -0.4371128), wk = 0.0031646 k( 169) = ( 0.4301254 0.5698746 -0.4301254), wk = 0.0031646 k( 170) = ( 0.4231379 0.5768621 -0.4231379), wk = 0.0031646 k( 171) = ( 0.4161504 0.5838496 -0.4161504), wk = 0.0031646 k( 172) = ( 0.4091630 0.5908370 -0.4091630), wk = 0.0031646 k( 173) = ( 0.4021755 0.5978245 -0.4021755), wk = 0.0031646 k( 174) = ( 0.3951880 0.6048120 -0.3951880), wk = 0.0031646 k( 175) = ( 0.3882006 0.6117994 -0.3882006), wk = 0.0031646 k( 176) = ( 0.3812131 0.6187869 -0.3812131), wk = 0.0031646 k( 177) = ( 0.3742257 0.6257744 -0.3742257), wk = 0.0031646 k( 178) = ( 0.3672382 0.6327618 -0.3672382), wk = 0.0031646 k( 179) = ( 0.3602507 0.6397493 -0.3602507), wk = 0.0031646 k( 180) = ( 0.3532633 0.6467367 -0.3532633), wk = 0.0031646 k( 181) = ( 0.3462758 0.6537242 -0.3462758), wk = 0.0031646 k( 182) = ( 0.3392883 0.6607117 -0.3392883), wk = 0.0031646 k( 183) = ( 0.3323009 0.6676991 -0.3323009), wk = 0.0031646 k( 184) = ( 0.3253134 0.6746866 -0.3253134), wk = 0.0031646 k( 185) = ( 0.3183259 0.6816741 -0.3183259), wk = 0.0031646 k( 186) = ( 0.3113385 0.6886615 -0.3113385), wk = 0.0031646 k( 187) = ( 0.3043510 0.6956490 -0.3043510), wk = 0.0031646 k( 188) = ( 0.2973635 0.7026364 -0.2973635), wk = 0.0031646 k( 189) = ( 0.2903761 0.7096239 -0.2903761), wk = 0.0031646 k( 190) = ( 0.2833886 0.7166114 -0.2833886), wk = 0.0031646 k( 191) = ( 0.2764012 0.7235988 -0.2764012), wk = 0.0031646 k( 192) = ( 0.2764012 0.7235988 -0.2764012), wk = 0.0031646 k( 193) = ( 0.2551395 0.7063989 -0.2551395), wk = 0.0031646 k( 194) = ( 0.2338779 0.6891990 -0.2338779), wk = 0.0031646 k( 195) = ( 0.2126163 0.6719991 -0.2126163), wk = 0.0031646 k( 196) = ( 0.1913546 0.6547992 -0.1913546), wk = 0.0031646 k( 197) = ( 0.1700930 0.6375993 -0.1700930), wk = 0.0031646 k( 198) = ( 0.1488314 0.6203994 -0.1488314), wk = 0.0031646 k( 199) = ( 0.1275698 0.6031995 -0.1275698), wk = 0.0031646 k( 200) = ( 0.1063081 0.5859996 -0.1063081), wk = 0.0031646 k( 201) = ( 0.0850465 0.5687996 -0.0850465), wk = 0.0031646 k( 202) = ( 0.0637849 0.5515997 -0.0637849), wk = 0.0031646 k( 203) = ( 0.0425233 0.5343998 -0.0425233), wk = 0.0031646 k( 204) = ( 0.0212616 0.5171999 -0.0212616), wk = 0.0031646 k( 205) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031646 k( 206) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031646 k( 207) = ( 0.0069444 0.4930556 0.0069444), wk = 0.0031646 k( 208) = ( 0.0138889 0.4861111 0.0138889), wk = 0.0031646 k( 209) = ( 0.0208333 0.4791667 0.0208333), wk = 0.0031646 k( 210) = ( 0.0277778 0.4722222 0.0277778), wk = 0.0031646 k( 211) = ( 0.0347222 0.4652778 0.0347222), wk = 0.0031646 k( 212) = ( 0.0416667 0.4583333 0.0416667), wk = 0.0031646 k( 213) = ( 0.0486111 0.4513889 0.0486111), wk = 0.0031646 k( 214) = ( 0.0555556 0.4444444 0.0555556), wk = 0.0031646 k( 215) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0031646 k( 216) = ( 0.0694444 0.4305556 0.0694444), wk = 0.0031646 k( 217) = ( 0.0763889 0.4236111 0.0763889), wk = 0.0031646 k( 218) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0031646 k( 219) = ( 0.0902778 0.4097222 0.0902778), wk = 0.0031646 k( 220) = ( 0.0972222 0.4027778 0.0972222), wk = 0.0031646 k( 221) = ( 0.1041667 0.3958333 0.1041667), wk = 0.0031646 k( 222) = ( 0.1111111 0.3888889 0.1111111), wk = 0.0031646 k( 223) = ( 0.1180556 0.3819444 0.1180556), wk = 0.0031646 k( 224) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0031646 k( 225) = ( 0.1319444 0.3680556 0.1319444), wk = 0.0031646 k( 226) = ( 0.1388889 0.3611111 0.1388889), wk = 0.0031646 k( 227) = ( 0.1458333 0.3541667 0.1458333), wk = 0.0031646 k( 228) = ( 0.1527778 0.3472222 0.1527778), wk = 0.0031646 k( 229) = ( 0.1597222 0.3402778 0.1597222), wk = 0.0031646 k( 230) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0031646 k( 231) = ( 0.1736111 0.3263889 0.1736111), wk = 0.0031646 k( 232) = ( 0.1805556 0.3194444 0.1805556), wk = 0.0031646 k( 233) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0031646 k( 234) = ( 0.1944444 0.3055556 0.1944444), wk = 0.0031646 k( 235) = ( 0.2013889 0.2986111 0.2013889), wk = 0.0031646 k( 236) = ( 0.2083333 0.2916667 0.2083333), wk = 0.0031646 k( 237) = ( 0.2152778 0.2847222 0.2152778), wk = 0.0031646 k( 238) = ( 0.2222222 0.2777778 0.2222222), wk = 0.0031646 k( 239) = ( 0.2291667 0.2708333 0.2291667), wk = 0.0031646 k( 240) = ( 0.2361111 0.2638889 0.2361111), wk = 0.0031646 k( 241) = ( 0.2430556 0.2569444 0.2430556), wk = 0.0031646 k( 242) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031646 k( 243) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031646 k( 244) = ( 0.2692308 0.2692308 0.2267075), wk = 0.0031646 k( 245) = ( 0.2884615 0.2884615 0.2034150), wk = 0.0031646 k( 246) = ( 0.3076923 0.3076923 0.1801225), wk = 0.0031646 k( 247) = ( 0.3269231 0.3269231 0.1568301), wk = 0.0031646 k( 248) = ( 0.3461538 0.3461539 0.1335376), wk = 0.0031646 k( 249) = ( 0.3653846 0.3653846 0.1102451), wk = 0.0031646 k( 250) = ( 0.3846154 0.3846154 0.0869526), wk = 0.0031646 k( 251) = ( 0.4038462 0.4038462 0.0636601), wk = 0.0031646 k( 252) = ( 0.4230769 0.4230769 0.0403676), wk = 0.0031646 k( 253) = ( 0.4423077 0.4423077 0.0170751), wk = 0.0031646 k( 254) = ( 0.4615385 0.4615385 -0.0062173), wk = 0.0031646 k( 255) = ( 0.4807692 0.4807692 -0.0295098), wk = 0.0031646 k( 256) = ( 0.5000000 0.5000000 -0.0528023), wk = 0.0031646 k( 257) = ( 0.5000000 0.5000000 -0.0528023), wk = 0.0031646 k( 258) = ( 0.5000000 0.5000000 -0.0625240), wk = 0.0031646 k( 259) = ( 0.5000000 0.5000000 -0.0722457), wk = 0.0031646 k( 260) = ( 0.5000000 0.5000000 -0.0819674), wk = 0.0031646 k( 261) = ( 0.5000000 0.5000000 -0.0916891), wk = 0.0031646 k( 262) = ( 0.5000000 0.5000000 -0.1014108), wk = 0.0031646 k( 263) = ( 0.5000000 0.5000000 -0.1111324), wk = 0.0031646 k( 264) = ( 0.5000000 0.5000000 -0.1208541), wk = 0.0031646 k( 265) = ( 0.5000000 0.5000000 -0.1305758), wk = 0.0031646 k( 266) = ( 0.5000000 0.5000000 -0.1402975), wk = 0.0031646 k( 267) = ( 0.5000000 0.5000000 -0.1500192), wk = 0.0031646 k( 268) = ( 0.5000000 0.5000000 -0.1597409), wk = 0.0031646 k( 269) = ( 0.5000000 0.5000000 -0.1694626), wk = 0.0031646 k( 270) = ( 0.5000000 0.5000000 -0.1791843), wk = 0.0031646 k( 271) = ( 0.5000000 0.5000000 -0.1889060), wk = 0.0031646 k( 272) = ( 0.5000000 0.5000000 -0.1986276), wk = 0.0031646 k( 273) = ( 0.5000000 0.5000000 -0.2083493), wk = 0.0031646 k( 274) = ( 0.5000000 0.5000000 -0.2180710), wk = 0.0031646 k( 275) = ( 0.5000000 0.5000000 -0.2277927), wk = 0.0031646 k( 276) = ( 0.5000000 0.5000000 -0.2375144), wk = 0.0031646 k( 277) = ( 0.5000000 0.5000000 -0.2472361), wk = 0.0031646 k( 278) = ( 0.5000000 0.5000000 -0.2569578), wk = 0.0031646 k( 279) = ( 0.5000000 0.5000000 -0.2666795), wk = 0.0031646 k( 280) = ( 0.5000000 0.5000000 -0.2764012), wk = 0.0031646 k( 281) = ( 0.5000000 0.5000000 -0.2861228), wk = 0.0031646 k( 282) = ( 0.5000000 0.5000000 -0.2958445), wk = 0.0031646 k( 283) = ( 0.5000000 0.5000000 -0.3055662), wk = 0.0031646 k( 284) = ( 0.5000000 0.5000000 -0.3152879), wk = 0.0031646 k( 285) = ( 0.5000000 0.5000000 -0.3250096), wk = 0.0031646 k( 286) = ( 0.5000000 0.5000000 -0.3347313), wk = 0.0031646 k( 287) = ( 0.5000000 0.5000000 -0.3444530), wk = 0.0031646 k( 288) = ( 0.5000000 0.5000000 -0.3541747), wk = 0.0031646 k( 289) = ( 0.5000000 0.5000000 -0.3638964), wk = 0.0031646 k( 290) = ( 0.5000000 0.5000000 -0.3736180), wk = 0.0031646 k( 291) = ( 0.5000000 0.5000000 -0.3833397), wk = 0.0031646 k( 292) = ( 0.5000000 0.5000000 -0.3930614), wk = 0.0031646 k( 293) = ( 0.5000000 0.5000000 -0.4027831), wk = 0.0031646 k( 294) = ( 0.5000000 0.5000000 -0.4125048), wk = 0.0031646 k( 295) = ( 0.5000000 0.5000000 -0.4222265), wk = 0.0031646 k( 296) = ( 0.5000000 0.5000000 -0.4319482), wk = 0.0031646 k( 297) = ( 0.5000000 0.5000000 -0.4416699), wk = 0.0031646 k( 298) = ( 0.5000000 0.5000000 -0.4513916), wk = 0.0031646 k( 299) = ( 0.5000000 0.5000000 -0.4611132), wk = 0.0031646 k( 300) = ( 0.5000000 0.5000000 -0.4708349), wk = 0.0031646 k( 301) = ( 0.5000000 0.5000000 -0.4805566), wk = 0.0031646 k( 302) = ( 0.5000000 0.5000000 -0.4902783), wk = 0.0031646 k( 303) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031646 k( 304) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031646 k( 305) = ( 0.0208333 0.0208333 0.4791667), wk = 0.0031646 k( 306) = ( 0.0416667 0.0416667 0.4583333), wk = 0.0031646 k( 307) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0031646 k( 308) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0031646 k( 309) = ( 0.1041667 0.1041667 0.3958333), wk = 0.0031646 k( 310) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0031646 k( 311) = ( 0.1458333 0.1458333 0.3541667), wk = 0.0031646 k( 312) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0031646 k( 313) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0031646 k( 314) = ( 0.2083333 0.2083333 0.2916667), wk = 0.0031646 k( 315) = ( 0.2291667 0.2291667 0.2708333), wk = 0.0031646 k( 316) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031646 Dense grid: 87501 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 85853 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 622, 48) NL pseudopotentials 0.88 Mb ( 311, 186) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.02 Mb ( 2431) G-vector shells 0.01 Mb ( 1097) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.82 Mb ( 622, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.27 Mb ( 186, 2, 48) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./Cs2NiO2.save/charge-density.dat Starting wfc are 54 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.8 secs Computing kpt #: 2 total cpu time spent up to now is 6.7 secs Computing kpt #: 3 total cpu time spent up to now is 8.7 secs Computing kpt #: 4 total cpu time spent up to now is 10.6 secs Computing kpt #: 5 total cpu time spent up to now is 12.6 secs Computing kpt #: 6 total cpu time spent up to now is 14.6 secs Computing kpt #: 7 total cpu time spent up to now is 16.6 secs Computing kpt #: 8 total cpu time spent up to now is 18.5 secs Computing kpt #: 9 total cpu time spent up to now is 20.5 secs Computing kpt #: 10 total cpu time spent up to now is 22.5 secs Computing kpt #: 11 total cpu time spent up to now is 24.5 secs Computing kpt #: 12 total cpu time spent up to now is 26.4 secs Computing kpt #: 13 total cpu time spent up to now is 28.4 secs Computing kpt #: 14 total cpu time spent up to now is 30.4 secs Computing kpt #: 15 total cpu time spent up to now is 32.4 secs Computing kpt #: 16 total cpu time spent up to now is 34.4 secs Computing kpt #: 17 total cpu time spent up to now is 36.4 secs Computing kpt #: 18 total cpu time spent up to now is 38.4 secs Computing kpt #: 19 total cpu time spent up to now is 40.4 secs Computing kpt #: 20 total cpu time spent up to now is 42.4 secs Computing kpt #: 21 total cpu time spent up to now is 44.4 secs Computing kpt #: 22 total cpu time spent up to now is 46.5 secs Computing kpt #: 23 total cpu time spent up to now is 48.7 secs Computing kpt #: 24 total cpu time spent up to now is 50.8 secs Computing kpt #: 25 total cpu time spent up to now is 53.0 secs Computing kpt #: 26 total cpu time spent up to now is 55.1 secs Computing kpt #: 27 total cpu time spent up to now is 57.3 secs Computing kpt #: 28 total cpu time spent up to now is 59.5 secs Computing kpt #: 29 total cpu time spent up to now is 61.9 secs Computing kpt #: 30 total cpu time spent up to now is 64.0 secs Computing kpt #: 31 total cpu time spent up to now is 66.0 secs Computing kpt #: 32 total cpu time spent up to now is 68.0 secs Computing kpt #: 33 total cpu time spent up to now is 69.9 secs Computing kpt #: 34 total cpu time spent up to now is 71.9 secs Computing kpt #: 35 total cpu time spent up to now is 73.9 secs Computing kpt #: 36 total cpu time spent up to now is 75.9 secs Computing kpt #: 37 total cpu time spent up to now is 77.9 secs Computing kpt #: 38 total cpu time spent up to now is 80.4 secs Computing kpt #: 39 total cpu time spent up to now is 84.2 secs Computing kpt #: 40 total cpu time spent up to now is 86.6 secs Computing kpt #: 41 total cpu time spent up to now is 88.7 secs Computing kpt #: 42 total cpu time spent up to now is 91.6 secs Computing kpt #: 43 total cpu time spent up to now is 93.7 secs Computing kpt #: 44 total cpu time spent up to now is 95.8 secs Computing kpt #: 45 total cpu time spent up to now is 97.9 secs Computing kpt #: 46 total cpu time spent up to now is 100.0 secs Computing kpt #: 47 total cpu time spent up to now is 102.1 secs Computing kpt #: 48 total cpu time spent up to now is 104.4 secs Computing kpt #: 49 total cpu time spent up to now is 106.8 secs Computing kpt #: 50 total cpu time spent up to now is 109.3 secs Computing kpt #: 51 total cpu time spent up to now is 111.4 secs Computing kpt #: 52 total cpu time spent up to now is 113.8 secs Computing kpt #: 53 total cpu time spent up to now is 116.6 secs Computing kpt #: 54 total cpu time spent up to now is 119.0 secs Computing kpt #: 55 total cpu time spent up to now is 121.4 secs Computing kpt #: 56 total cpu time spent up to now is 123.8 secs Computing kpt #: 57 total cpu time spent up to now is 126.2 secs Computing kpt #: 58 total cpu time spent up to now is 128.5 secs Computing kpt #: 59 total cpu time spent up to now is 130.9 secs Computing kpt #: 60 total cpu time spent up to now is 133.3 secs Computing kpt #: 61 total cpu time spent up to now is 135.7 secs Computing kpt #: 62 total cpu time spent up to now is 137.8 secs Computing kpt #: 63 total cpu time spent up to now is 140.4 secs Computing kpt #: 64 total cpu time spent up to now is 142.8 secs Computing kpt #: 65 total cpu time spent up to now is 145.2 secs Computing kpt #: 66 total cpu time spent up to now is 147.6 secs Computing kpt #: 67 total cpu time spent up to now is 150.0 secs Computing kpt #: 68 total cpu time spent up to now is 152.4 secs Computing kpt #: 69 total cpu time spent up to now is 154.5 secs Computing kpt #: 70 total cpu time spent up to now is 156.7 secs Computing kpt #: 71 total cpu time spent up to now is 159.1 secs Computing kpt #: 72 total cpu time spent up to now is 161.2 secs Computing kpt #: 73 total cpu time spent up to now is 163.6 secs Computing kpt #: 74 total cpu time spent up to now is 166.0 secs Computing kpt #: 75 total cpu time spent up to now is 168.4 secs Computing kpt #: 76 total cpu time spent up to now is 170.6 secs Computing kpt #: 77 total cpu time spent up to now is 172.7 secs Computing kpt #: 78 total cpu time spent up to now is 174.9 secs Computing kpt #: 79 total cpu time spent up to now is 177.0 secs Computing kpt #: 80 total cpu time spent up to now is 179.1 secs Computing kpt #: 81 total cpu time spent up to now is 181.1 secs Computing kpt #: 82 total cpu time spent up to now is 183.1 secs Computing kpt #: 83 total cpu time spent up to now is 185.1 secs Computing kpt #: 84 total cpu time spent up to now is 187.0 secs Computing kpt #: 85 total cpu time spent up to now is 188.9 secs Computing kpt #: 86 total cpu time spent up to now is 190.8 secs Computing kpt #: 87 total cpu time spent up to now is 192.8 secs Computing kpt #: 88 total cpu time spent up to now is 194.7 secs Computing kpt #: 89 total cpu time spent up to now is 196.7 secs Computing kpt #: 90 total cpu time spent up to now is 198.6 secs Computing kpt #: 91 total cpu time spent up to now is 200.6 secs Computing kpt #: 92 total cpu time spent up to now is 202.5 secs Computing kpt #: 93 total cpu time spent up to now is 204.5 secs Computing kpt #: 94 total cpu time spent up to now is 206.4 secs Computing kpt #: 95 total cpu time spent up to now is 208.3 secs Computing kpt #: 96 total cpu time spent up to now is 210.2 secs Computing kpt #: 97 total cpu time spent up to now is 212.2 secs Computing kpt #: 98 total cpu time spent up to now is 214.2 secs Computing kpt #: 99 total cpu time spent up to now is 216.2 secs Computing kpt #: 100 total cpu time spent up to now is 218.1 secs Computing kpt #: 101 total cpu time spent up to now is 220.2 secs Computing kpt #: 102 total cpu time spent up to now is 222.1 secs Computing kpt #: 103 total cpu time spent up to now is 224.1 secs Computing kpt #: 104 total cpu time spent up to now is 226.0 secs Computing kpt #: 105 total cpu time spent up to now is 228.0 secs Computing kpt #: 106 total cpu time spent up to now is 230.1 secs Computing kpt #: 107 total cpu time spent up to now is 232.0 secs Computing kpt #: 108 total cpu time spent up to now is 234.0 secs Computing kpt #: 109 total cpu time spent up to now is 236.0 secs Computing kpt #: 110 total cpu time spent up to now is 238.0 secs Computing kpt #: 111 total cpu time spent up to now is 240.1 secs Computing kpt #: 112 total cpu time spent up to now is 242.1 secs Computing kpt #: 113 total cpu time spent up to now is 244.1 secs Computing kpt #: 114 total cpu time spent up to now is 246.1 secs Computing kpt #: 115 total cpu time spent up to now is 248.1 secs Computing kpt #: 116 total cpu time spent up to now is 250.2 secs Computing kpt #: 117 total cpu time spent up to now is 252.2 secs Computing kpt #: 118 total cpu time spent up to now is 254.2 secs Computing kpt #: 119 total cpu time spent up to now is 256.2 secs Computing kpt #: 120 total cpu time spent up to now is 258.1 secs Computing kpt #: 121 total cpu time spent up to now is 260.1 secs Computing kpt #: 122 total cpu time spent up to now is 262.2 secs Computing kpt #: 123 total cpu time spent up to now is 264.2 secs Computing kpt #: 124 total cpu time spent up to now is 266.2 secs Computing kpt #: 125 total cpu time spent up to now is 268.2 secs Computing kpt #: 126 total cpu time spent up to now is 270.2 secs Computing kpt #: 127 total cpu time spent up to now is 272.2 secs Computing kpt #: 128 total cpu time spent up to now is 274.1 secs Computing kpt #: 129 total cpu time spent up to now is 276.1 secs Computing kpt #: 130 total cpu time spent up to now is 278.0 secs Computing kpt #: 131 total cpu time spent up to now is 280.0 secs Computing kpt #: 132 total cpu time spent up to now is 281.9 secs Computing kpt #: 133 total cpu time spent up to now is 283.8 secs Computing kpt #: 134 total cpu time spent up to now is 285.8 secs Computing kpt #: 135 total cpu time spent up to now is 287.8 secs Computing kpt #: 136 total cpu time spent up to now is 289.7 secs Computing kpt #: 137 total cpu time spent up to now is 291.8 secs Computing kpt #: 138 total cpu time spent up to now is 293.9 secs Computing kpt #: 139 total cpu time spent up to now is 295.9 secs Computing kpt #: 140 total cpu time spent up to now is 298.0 secs Computing kpt #: 141 total cpu time spent up to now is 300.1 secs Computing kpt #: 142 total cpu time spent up to now is 302.3 secs Computing kpt #: 143 total cpu time spent up to now is 304.4 secs Computing kpt #: 144 total cpu time spent up to now is 306.6 secs Computing kpt #: 145 total cpu time spent up to now is 309.0 secs Computing kpt #: 146 total cpu time spent up to now is 311.5 secs Computing kpt #: 147 total cpu time spent up to now is 314.1 secs Computing kpt #: 148 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 318.1 secs Computing kpt #: 149 total cpu time spent up to now is 320.5 secs Computing kpt #: 150 total cpu time spent up to now is 322.5 secs Computing kpt #: 151 total cpu time spent up to now is 324.5 secs Computing kpt #: 152 total cpu time spent up to now is 326.9 secs Computing kpt #: 153 total cpu time spent up to now is 328.9 secs Computing kpt #: 154 total cpu time spent up to now is 331.0 secs Computing kpt #: 155 total cpu time spent up to now is 333.0 secs Computing kpt #: 156 total cpu time spent up to now is 335.0 secs Computing kpt #: 157 total cpu time spent up to now is 337.1 secs Computing kpt #: 158 total cpu time spent up to now is 339.0 secs Computing kpt #: 159 total cpu time spent up to now is 341.1 secs Computing kpt #: 160 total cpu time spent up to now is 343.5 secs Computing kpt #: 161 total cpu time spent up to now is 346.0 secs Computing kpt #: 162 total cpu time spent up to now is 348.4 secs Computing kpt #: 163 total cpu time spent up to now is 350.8 secs Computing kpt #: 164 total cpu time spent up to now is 353.2 secs Computing kpt #: 165 total cpu time spent up to now is 355.7 secs Computing kpt #: 166 total cpu time spent up to now is 357.9 secs Computing kpt #: 167 total cpu time spent up to now is 360.1 secs Computing kpt #: 168 total cpu time spent up to now is 362.3 secs Computing kpt #: 169 total cpu time spent up to now is 364.6 secs Computing kpt #: 170 total cpu time spent up to now is 366.7 secs Computing kpt #: 171 total cpu time spent up to now is 368.9 secs Computing kpt #: 172 total cpu time spent up to now is 371.1 secs Computing kpt #: 173 total cpu time spent up to now is 373.3 secs Computing kpt #: 174 total cpu time spent up to now is 375.8 secs Computing kpt #: 175 total cpu time spent up to now is 378.7 secs Computing kpt #: 176 total cpu time spent up to now is 381.6 secs Computing kpt #: 177 total cpu time spent up to now is 384.7 secs Computing kpt #: 178 total cpu time spent up to now is 388.1 secs Computing kpt #: 179 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 392.0 secs Computing kpt #: 180 total cpu time spent up to now is 395.8 secs Computing kpt #: 181 total cpu time spent up to now is 398.5 secs Computing kpt #: 182 total cpu time spent up to now is 400.7 secs Computing kpt #: 183 total cpu time spent up to now is 403.1 secs Computing kpt #: 184 total cpu time spent up to now is 405.2 secs Computing kpt #: 185 total cpu time spent up to now is 407.3 secs Computing kpt #: 186 total cpu time spent up to now is 409.5 secs Computing kpt #: 187 total cpu time spent up to now is 411.5 secs Computing kpt #: 188 total cpu time spent up to now is 413.4 secs Computing kpt #: 189 total cpu time spent up to now is 415.4 secs Computing kpt #: 190 total cpu time spent up to now is 417.4 secs Computing kpt #: 191 total cpu time spent up to now is 419.3 secs Computing kpt #: 192 total cpu time spent up to now is 421.3 secs Computing kpt #: 193 total cpu time spent up to now is 423.2 secs Computing kpt #: 194 total cpu time spent up to now is 425.1 secs Computing kpt #: 195 total cpu time spent up to now is 427.0 secs Computing kpt #: 196 total cpu time spent up to now is 429.1 secs Computing kpt #: 197 total cpu time spent up to now is 431.1 secs Computing kpt #: 198 total cpu time spent up to now is 433.2 secs Computing kpt #: 199 total cpu time spent up to now is 435.2 secs Computing kpt #: 200 total cpu time spent up to now is 437.3 secs Computing kpt #: 201 total cpu time spent up to now is 439.9 secs Computing kpt #: 202 total cpu time spent up to now is 441.9 secs Computing kpt #: 203 total cpu time spent up to now is 444.0 secs Computing kpt #: 204 total cpu time spent up to now is 446.4 secs Computing kpt #: 205 total cpu time spent up to now is 448.8 secs Computing kpt #: 206 total cpu time spent up to now is 450.9 secs Computing kpt #: 207 total cpu time spent up to now is 453.0 secs Computing kpt #: 208 total cpu time spent up to now is 455.1 secs Computing kpt #: 209 total cpu time spent up to now is 457.2 secs Computing kpt #: 210 total cpu time spent up to now is 459.3 secs Computing kpt #: 211 total cpu time spent up to now is 461.4 secs Computing kpt #: 212 total cpu time spent up to now is 463.6 secs Computing kpt #: 213 total cpu time spent up to now is 465.6 secs Computing kpt #: 214 total cpu time spent up to now is 467.7 secs Computing kpt #: 215 total cpu time spent up to now is 469.8 secs Computing kpt #: 216 total cpu time spent up to now is 471.8 secs Computing kpt #: 217 total cpu time spent up to now is 473.7 secs Computing kpt #: 218 total cpu time spent up to now is 475.7 secs Computing kpt #: 219 total cpu time spent up to now is 477.6 secs Computing kpt #: 220 total cpu time spent up to now is 479.6 secs Computing kpt #: 221 total cpu time spent up to now is 481.5 secs Computing kpt #: 222 total cpu time spent up to now is 483.5 secs Computing kpt #: 223 total cpu time spent up to now is 485.4 secs Computing kpt #: 224 total cpu time spent up to now is 487.3 secs Computing kpt #: 225 total cpu time spent up to now is 489.3 secs Computing kpt #: 226 total cpu time spent up to now is 491.2 secs Computing kpt #: 227 total cpu time spent up to now is 493.2 secs Computing kpt #: 228 total cpu time spent up to now is 495.1 secs Computing kpt #: 229 total cpu time spent up to now is 497.2 secs Computing kpt #: 230 total cpu time spent up to now is 499.2 secs Computing kpt #: 231 total cpu time spent up to now is 501.3 secs Computing kpt #: 232 total cpu time spent up to now is 503.3 secs Computing kpt #: 233 total cpu time spent up to now is 505.5 secs Computing kpt #: 234 total cpu time spent up to now is 507.6 secs Computing kpt #: 235 total cpu time spent up to now is 510.0 secs Computing kpt #: 236 total cpu time spent up to now is 512.4 secs Computing kpt #: 237 total cpu time spent up to now is 515.0 secs Computing kpt #: 238 total cpu time spent up to now is 517.4 secs Computing kpt #: 239 total cpu time spent up to now is 519.8 secs Computing kpt #: 240 total cpu time spent up to now is 522.8 secs Computing kpt #: 241 total cpu time spent up to now is 525.7 secs Computing kpt #: 242 total cpu time spent up to now is 528.1 secs Computing kpt #: 243 total cpu time spent up to now is 531.0 secs Computing kpt #: 244 total cpu time spent up to now is 533.9 secs Computing kpt #: 245 total cpu time spent up to now is 536.3 secs Computing kpt #: 246 total cpu time spent up to now is 538.7 secs Computing kpt #: 247 total cpu time spent up to now is 541.0 secs Computing kpt #: 248 total cpu time spent up to now is 543.5 secs Computing kpt #: 249 total cpu time spent up to now is 546.0 secs Computing kpt #: 250 total cpu time spent up to now is 548.8 secs Computing kpt #: 251 total cpu time spent up to now is 551.6 secs Computing kpt #: 252 total cpu time spent up to now is 554.1 secs Computing kpt #: 253 total cpu time spent up to now is 556.6 secs Computing kpt #: 254 total cpu time spent up to now is 559.0 secs Computing kpt #: 255 total cpu time spent up to now is 561.4 secs Computing kpt #: 256 total cpu time spent up to now is 563.7 secs Computing kpt #: 257 total cpu time spent up to now is 566.1 secs Computing kpt #: 258 total cpu time spent up to now is 568.5 secs Computing kpt #: 259 total cpu time spent up to now is 570.8 secs Computing kpt #: 260 total cpu time spent up to now is 573.2 secs Computing kpt #: 261 total cpu time spent up to now is 575.6 secs Computing kpt #: 262 total cpu time spent up to now is 578.0 secs Computing kpt #: 263 total cpu time spent up to now is 580.3 secs Computing kpt #: 264 total cpu time spent up to now is 582.7 secs Computing kpt #: 265 total cpu time spent up to now is 585.1 secs Computing kpt #: 266 total cpu time spent up to now is 587.5 secs Computing kpt #: 267 total cpu time spent up to now is 589.9 secs Computing kpt #: 268 total cpu time spent up to now is 592.3 secs Computing kpt #: 269 total cpu time spent up to now is 594.7 secs Computing kpt #: 270 total cpu time spent up to now is 596.7 secs Computing kpt #: 271 total cpu time spent up to now is 598.7 secs Computing kpt #: 272 total cpu time spent up to now is 600.7 secs Computing kpt #: 273 total cpu time spent up to now is 602.7 secs Computing kpt #: 274 total cpu time spent up to now is 605.6 secs Computing kpt #: 275 total cpu time spent up to now is 608.1 secs Computing kpt #: 276 total cpu time spent up to now is 610.5 secs Computing kpt #: 277 total cpu time spent up to now is 612.6 secs Computing kpt #: 278 total cpu time spent up to now is 614.8 secs Computing kpt #: 279 total cpu time spent up to now is 616.9 secs Computing kpt #: 280 total cpu time spent up to now is 619.0 secs Computing kpt #: 281 total cpu time spent up to now is 621.1 secs Computing kpt #: 282 total cpu time spent up to now is 623.5 secs Computing kpt #: 283 total cpu time spent up to now is 625.6 secs Computing kpt #: 284 total cpu time spent up to now is 627.8 secs Computing kpt #: 285 total cpu time spent up to now is 629.9 secs Computing kpt #: 286 total cpu time spent up to now is 632.0 secs Computing kpt #: 287 total cpu time spent up to now is 634.3 secs Computing kpt #: 288 total cpu time spent up to now is 636.5 secs Computing kpt #: 289 total cpu time spent up to now is 638.8 secs Computing kpt #: 290 total cpu time spent up to now is 641.0 secs Computing kpt #: 291 total cpu time spent up to now is 643.2 secs Computing kpt #: 292 total cpu time spent up to now is 645.4 secs Computing kpt #: 293 total cpu time spent up to now is 647.9 secs Computing kpt #: 294 total cpu time spent up to now is 650.3 secs Computing kpt #: 295 total cpu time spent up to now is 653.4 secs Computing kpt #: 296 total cpu time spent up to now is 655.6 secs Computing kpt #: 297 total cpu time spent up to now is 657.7 secs Computing kpt #: 298 total cpu time spent up to now is 659.9 secs Computing kpt #: 299 total cpu time spent up to now is 662.1 secs Computing kpt #: 300 total cpu time spent up to now is 664.5 secs Computing kpt #: 301 total cpu time spent up to now is 667.0 secs Computing kpt #: 302 total cpu time spent up to now is 669.2 secs Computing kpt #: 303 total cpu time spent up to now is 671.1 secs Computing kpt #: 304 total cpu time spent up to now is 673.5 secs Computing kpt #: 305 total cpu time spent up to now is 675.9 secs Computing kpt #: 306 total cpu time spent up to now is 678.3 secs Computing kpt #: 307 total cpu time spent up to now is 680.4 secs Computing kpt #: 308 total cpu time spent up to now is 682.6 secs Computing kpt #: 309 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 686.7 secs Computing kpt #: 310 total cpu time spent up to now is 688.7 secs Computing kpt #: 311 total cpu time spent up to now is 691.1 secs Computing kpt #: 312 total cpu time spent up to now is 693.6 secs Computing kpt #: 313 total cpu time spent up to now is 695.9 secs Computing kpt #: 314 total cpu time spent up to now is 698.3 secs Computing kpt #: 315 total cpu time spent up to now is 701.1 secs Computing kpt #: 316 total cpu time spent up to now is 704.4 secs ethr = 2.50E-08, avg # of iterations = 36.8 total cpu time spent up to now is 704.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 10681 PWs) bands (ev): -14.4628 -14.4628 -14.1648 -14.1648 -11.5903 -11.5903 -11.1766 -11.1766 -3.3743 -3.3743 -2.6840 -2.6840 -2.1182 -2.1182 -1.6501 -1.6501 -1.2348 -1.2348 -1.1074 -1.1074 1.1104 1.1104 2.2879 2.2879 2.3907 2.3907 3.1403 3.1403 3.5614 3.5614 3.6460 3.6460 4.5940 4.5940 4.7267 4.7267 4.8158 4.8158 6.0567 6.0567 6.1501 6.1501 8.6191 8.6191 8.8577 8.8577 10.1213 10.1213 k = 0.0000 0.0000 0.0235 ( 10701 PWs) bands (ev): -14.4626 -14.4626 -14.1647 -14.1647 -11.5905 -11.5905 -11.1768 -11.1768 -3.3741 -3.3741 -2.6844 -2.6844 -2.1179 -2.1179 -1.6501 -1.6501 -1.2351 -1.2351 -1.1076 -1.1076 1.1104 1.1104 2.2874 2.2874 2.3901 2.3901 3.1405 3.1405 3.5602 3.5602 3.6446 3.6446 4.5942 4.5942 4.7275 4.7275 4.8158 4.8158 6.0562 6.0562 6.1496 6.1496 8.6203 8.6203 8.8605 8.8605 10.1225 10.1225 k = 0.0000 0.0000 0.0470 ( 10711 PWs) bands (ev): -14.4618 -14.4618 -14.1646 -14.1646 -11.5911 -11.5911 -11.1772 -11.1772 -3.3735 -3.3735 -2.6857 -2.6857 -2.1169 -2.1169 -1.6501 -1.6501 -1.2360 -1.2360 -1.1084 -1.1084 1.1105 1.1105 2.2859 2.2859 2.3884 2.3884 3.1411 3.1411 3.5563 3.5563 3.6407 3.6407 4.5948 4.5948 4.7299 4.7299 4.8159 4.8159 6.0547 6.0547 6.1480 6.1480 8.6240 8.6240 8.8689 8.8689 10.1261 10.1261 k = 0.0000 0.0000 0.0704 ( 10713 PWs) bands (ev): -14.4604 -14.4604 -14.1644 -14.1644 -11.5921 -11.5921 -11.1779 -11.1779 -3.3724 -3.3724 -2.6878 -2.6878 -2.1154 -2.1154 -1.6499 -1.6499 -1.2375 -1.2375 -1.1097 -1.1097 1.1106 1.1106 2.2833 2.2833 2.3857 2.3857 3.1421 3.1421 3.5493 3.5493 3.6349 3.6349 4.5958 4.5958 4.7337 4.7337 4.8161 4.8161 6.0521 6.0521 6.1455 6.1455 8.6300 8.6300 8.8829 8.8829 10.1320 10.1320 k = 0.0000 0.0000 0.0939 ( 10711 PWs) bands (ev): -14.4586 -14.4586 -14.1641 -14.1641 -11.5935 -11.5935 -11.1788 -11.1788 -3.3711 -3.3711 -2.6907 -2.6907 -2.1133 -2.1133 -1.6497 -1.6497 -1.2396 -1.2396 -1.1114 -1.1114 1.1108 1.1108 2.2793 2.2793 2.3823 2.3823 3.1434 3.1434 3.5385 3.5385 3.6284 3.6284 4.5971 4.5971 4.7388 4.7388 4.8163 4.8163 6.0483 6.0483 6.1423 6.1423 8.6383 8.6383 8.9024 8.9024 10.1399 10.1399 k = 0.0000 0.0000 0.1174 ( 10711 PWs) bands (ev): -14.4562 -14.4562 -14.1637 -14.1637 -11.5953 -11.5953 -11.1800 -11.1800 -3.3693 -3.3693 -2.6944 -2.6944 -2.1109 -2.1109 -1.6493 -1.6493 -1.2424 -1.2424 -1.1137 -1.1137 1.1110 1.1110 2.2739 2.2739 2.3784 2.3784 3.1452 3.1452 3.5234 3.5234 3.6221 3.6221 4.5988 4.5988 4.7451 4.7451 4.8165 4.8165 6.0434 6.0434 6.1385 6.1385 8.6488 8.6488 8.9273 8.9273 10.1497 10.1497 k = 0.0000 0.0000 0.1409 ( 10707 PWs) bands (ev): -14.4533 -14.4533 -14.1632 -14.1632 -11.5975 -11.5975 -11.1813 -11.1813 -3.3672 -3.3672 -2.6990 -2.6990 -2.1082 -2.1082 -1.6488 -1.6488 -1.2459 -1.2459 -1.1164 -1.1164 1.1113 1.1113 2.2668 2.2668 2.3744 2.3744 3.1473 3.1473 3.5040 3.5040 3.6167 3.6167 4.6008 4.6008 4.7523 4.7523 4.8168 4.8168 6.0371 6.0371 6.1346 6.1346 8.6613 8.6613 8.9574 8.9574 10.1609 10.1609 k = 0.0000 0.0000 0.1643 ( 10705 PWs) bands (ev): -14.4499 -14.4499 -14.1627 -14.1627 -11.6000 -11.6000 -11.1830 -11.1830 -3.3647 -3.3647 -2.7043 -2.7043 -2.1053 -2.1053 -1.6480 -1.6480 -1.2502 -1.2502 -1.1196 -1.1196 1.1116 1.1116 2.2579 2.2579 2.3706 2.3706 3.1497 3.1497 3.4807 3.4807 3.6123 3.6123 4.6030 4.6030 4.7603 4.7603 4.8172 4.8172 6.0295 6.0295 6.1306 6.1306 8.6757 8.6757 8.9927 8.9927 10.1731 10.1731 k = 0.0000 0.0000 0.1878 ( 10701 PWs) bands (ev): -14.4461 -14.4461 -14.1621 -14.1621 -11.6028 -11.6028 -11.1847 -11.1847 -3.3619 -3.3619 -2.7103 -2.7103 -2.1026 -2.1026 -1.6470 -1.6470 -1.2554 -1.2554 -1.1232 -1.1232 1.1119 1.1119 2.2470 2.2470 2.3672 2.3672 3.1523 3.1523 3.4544 3.4544 3.6087 3.6087 4.6056 4.6056 4.7689 4.7689 4.8175 4.8175 6.0207 6.0207 6.1268 6.1268 8.6918 8.6918 9.0330 9.0330 10.1858 10.1858 k = 0.0000 0.0000 0.2113 ( 10711 PWs) bands (ev): -14.4417 -14.4417 -14.1614 -14.1614 -11.6059 -11.6059 -11.1867 -11.1867 -3.3589 -3.3589 -2.7172 -2.7172 -2.1000 -2.1000 -1.6456 -1.6456 -1.2614 -1.2614 -1.1272 -1.1272 1.1122 1.1122 2.2343 2.2343 2.3643 2.3643 3.1553 3.1553 3.4259 3.4259 3.6059 3.6059 4.6083 4.6083 4.7778 4.7778 4.8179 4.8179 6.0107 6.0107 6.1233 6.1233 8.7094 8.7094 9.0780 9.0780 10.1983 10.1983 k = 0.0000 0.0000 0.2348 ( 10703 PWs) bands (ev): -14.4370 -14.4370 -14.1608 -14.1608 -11.6093 -11.6093 -11.1888 -11.1888 -3.3556 -3.3556 -2.7247 -2.7247 -2.0978 -2.0978 -1.6440 -1.6440 -1.2684 -1.2684 -1.1317 -1.1317 1.1126 1.1126 2.2199 2.2199 2.3620 2.3620 3.1585 3.1585 3.3961 3.3961 3.6035 3.6035 4.6113 4.6113 4.7870 4.7870 4.8184 4.8184 5.9998 5.9998 6.1202 6.1202 8.7284 8.7284 9.1274 9.1274 10.2101 10.2101 k = 0.0000 0.0000 0.2583 ( 10711 PWs) bands (ev): -14.4318 -14.4318 -14.1600 -14.1600 -11.6130 -11.6130 -11.1909 -11.1909 -3.3521 -3.3521 -2.7330 -2.7330 -2.0960 -2.0960 -1.6421 -1.6421 -1.2764 -1.2764 -1.1366 -1.1366 1.1129 1.1129 2.2040 2.2040 2.3603 2.3603 3.1619 3.1619 3.3659 3.3659 3.6016 3.6016 4.6144 4.6144 4.7963 4.7963 4.8190 4.8190 5.9881 5.9881 6.1176 6.1176 8.7487 8.7487 9.1811 9.1811 10.2203 10.2203 k = 0.0000 0.0000 0.2817 ( 10711 PWs) bands (ev): -14.4262 -14.4262 -14.1593 -14.1593 -11.6168 -11.6168 -11.1932 -11.1932 -3.3484 -3.3484 -2.7420 -2.7420 -2.0948 -2.0948 -1.6399 -1.6399 -1.2856 -1.2856 -1.1418 -1.1418 1.1132 1.1132 2.1870 2.1870 2.3592 2.3592 3.1655 3.1655 3.3359 3.3359 3.6001 3.6001 4.6176 4.6176 4.8052 4.8052 4.8200 4.8200 5.9760 5.9760 6.1153 6.1153 8.7702 8.7702 9.2386 9.2386 10.2283 10.2283 k = 0.0000 0.0000 0.3052 ( 10717 PWs) bands (ev): -14.4202 -14.4202 -14.1585 -14.1585 -11.6209 -11.6209 -11.1955 -11.1955 -3.3445 -3.3445 -2.7517 -2.7517 -2.0943 -2.0943 -1.6377 -1.6377 -1.2958 -1.2958 -1.1475 -1.1475 1.1134 1.1134 2.1690 2.1690 2.3586 2.3586 3.1693 3.1693 3.3068 3.3068 3.5988 3.5988 4.6209 4.6209 4.8126 4.8126 4.8227 4.8227 5.9637 5.9637 6.1135 6.1135 8.7928 8.7928 9.2996 9.2996 10.2334 10.2334 k = 0.0000 0.0000 0.3287 ( 10717 PWs) bands (ev): -14.4139 -14.4139 -14.1577 -14.1577 -11.6251 -11.6251 -11.1978 -11.1978 -3.3406 -3.3406 -2.7621 -2.7621 -2.0945 -2.0945 -1.6353 -1.6353 -1.3073 -1.3073 -1.1534 -1.1534 1.1135 1.1135 2.1506 2.1506 2.3583 2.3583 3.1733 3.1733 3.2792 3.2792 3.5979 3.5979 4.6242 4.6242 4.8163 4.8163 4.8292 4.8292 5.9514 5.9514 6.1120 6.1120 8.8164 8.8164 9.3636 9.3636 10.2349 10.2349 k = 0.0000 0.0000 0.3522 ( 10713 PWs) bands (ev): -14.4073 -14.4073 -14.1570 -14.1570 -11.6295 -11.6295 -11.2001 -11.2001 -3.3366 -3.3366 -2.7732 -2.7732 -2.0954 -2.0954 -1.6331 -1.6331 -1.3200 -1.3200 -1.1596 -1.1596 1.1134 1.1134 2.1320 2.1320 2.3585 2.3585 3.1775 3.1775 3.2538 3.2538 3.5972 3.5972 4.6275 4.6275 4.8176 4.8176 4.8381 4.8381 5.9395 5.9395 6.1109 6.1109 8.8409 8.8409 9.4301 9.4301 10.2324 10.2324 k = 0.0000 0.0000 0.3756 ( 10709 PWs) bands (ev): -14.4003 -14.4003 -14.1562 -14.1562 -11.6339 -11.6339 -11.2023 -11.2023 -3.3326 -3.3326 -2.7850 -2.7850 -2.0969 -2.0969 -1.6312 -1.6312 -1.3341 -1.3341 -1.1661 -1.1661 1.1132 1.1132 2.1135 2.1135 2.3589 2.3589 3.1819 3.1819 3.2308 3.2308 3.5968 3.5968 4.6307 4.6307 4.8183 4.8183 4.8477 4.8477 5.9280 5.9280 6.1100 6.1100 8.8663 8.8663 9.4984 9.4984 10.2256 10.2256 k = 0.0000 0.0000 0.3991 ( 10713 PWs) bands (ev): -14.3931 -14.3931 -14.1555 -14.1555 -11.6384 -11.6384 -11.2045 -11.2045 -3.3286 -3.3286 -2.7974 -2.7974 -2.0992 -2.0992 -1.6297 -1.6297 -1.3497 -1.3497 -1.1727 -1.1727 1.1128 1.1128 2.0956 2.0956 2.3597 2.3597 3.1864 3.1864 3.2109 3.2109 3.5967 3.5967 4.6339 4.6339 4.8190 4.8190 4.8575 4.8575 5.9172 5.9172 6.1095 6.1095 8.8925 8.8925 9.5679 9.5679 10.2144 10.2144 k = 0.0000 0.0000 0.4226 ( 10727 PWs) bands (ev): -14.3857 -14.3857 -14.1548 -14.1548 -11.6429 -11.6429 -11.2065 -11.2065 -3.3248 -3.3248 -2.8106 -2.8106 -2.1020 -2.1020 -1.6288 -1.6288 -1.3667 -1.3667 -1.1795 -1.1795 1.1120 1.1120 2.0785 2.0785 2.3606 2.3606 3.1910 3.1910 3.1944 3.1944 3.5968 3.5968 4.6369 4.6369 4.8197 4.8197 4.8675 4.8675 5.9073 5.9073 6.1093 6.1093 8.9193 8.9193 9.6377 9.6377 10.1988 10.1988 k = 0.0000 0.0000 0.4461 ( 10729 PWs) bands (ev): -14.3781 -14.3781 -14.1541 -14.1541 -11.6474 -11.6474 -11.2084 -11.2084 -3.3211 -3.3211 -2.8243 -2.8243 -2.1052 -2.1052 -1.6286 -1.6286 -1.3852 -1.3852 -1.1865 -1.1865 1.1110 1.1110 2.0626 2.0626 2.3618 2.3618 3.1814 3.1814 3.1959 3.1959 3.5973 3.5973 4.6398 4.6398 4.8205 4.8205 4.8776 4.8776 5.8983 5.8983 6.1093 6.1093 8.9467 8.9467 9.7068 9.7068 10.1791 10.1791 k = 0.0000 0.0000 0.4696 ( 10729 PWs) bands (ev): -14.3703 -14.3703 -14.1535 -14.1535 -11.6518 -11.6518 -11.2102 -11.2102 -3.3175 -3.3175 -2.8388 -2.8388 -2.1089 -2.1089 -1.6294 -1.6294 -1.4052 -1.4052 -1.1935 -1.1935 1.1097 1.1097 2.0481 2.0481 2.3632 2.3632 3.1723 3.1723 3.2009 3.2009 3.5980 3.5980 4.6425 4.6425 4.8214 4.8214 4.8879 4.8879 5.8905 5.8905 6.1095 6.1095 8.9745 8.9745 9.7741 9.7741 10.1555 10.1555 k = 0.0000 0.0000 0.4930 ( 10725 PWs) bands (ev): -14.3623 -14.3623 -14.1529 -14.1529 -11.6562 -11.6562 -11.2118 -11.2118 -3.3142 -3.3142 -2.8538 -2.8538 -2.1128 -2.1128 -1.6310 -1.6310 -1.4268 -1.4268 -1.2007 -1.2007 1.1079 1.1079 2.0354 2.0354 2.3647 2.3647 3.1671 3.1671 3.2060 3.2060 3.5990 3.5990 4.6450 4.6450 4.8226 4.8226 4.8983 4.8983 5.8839 5.8839 6.1100 6.1100 9.0022 9.0022 9.8384 9.8384 10.1287 10.1287 k = 0.0000 0.0000 0.5165 ( 10733 PWs) bands (ev): -14.3543 -14.3543 -14.1524 -14.1524 -11.6604 -11.6604 -11.2131 -11.2131 -3.3112 -3.3112 -2.8695 -2.8695 -2.1170 -2.1170 -1.6337 -1.6337 -1.4498 -1.4498 -1.2081 -1.2081 1.1058 1.1058 2.0247 2.0247 2.3663 2.3663 3.1660 3.1660 3.2114 3.2114 3.6004 3.6004 4.6473 4.6473 4.8240 4.8240 4.9089 4.9089 5.8786 5.8786 6.1107 6.1107 9.0296 9.0296 9.8984 9.8984 10.0989 10.0989 k = 0.0000 0.0000 0.5400 ( 10733 PWs) bands (ev): -14.3462 -14.3462 -14.1520 -14.1520 -11.6646 -11.6646 -11.2143 -11.2143 -3.3085 -3.3085 -2.8857 -2.8857 -2.1212 -2.1212 -1.6374 -1.6374 -1.4742 -1.4742 -1.2159 -1.2159 1.1033 1.1033 2.0163 2.0163 2.3681 2.3681 3.1688 3.1688 3.2169 3.2169 3.6020 3.6020 4.6494 4.6494 4.8257 4.8257 4.9198 4.9198 5.8746 5.8746 6.1116 6.1116 9.0561 9.0561 9.9528 9.9528 10.0667 10.0667 k = 0.0000 0.0000 0.5635 ( 10727 PWs) bands (ev): -14.3381 -14.3381 -14.1517 -14.1517 -11.6686 -11.6686 -11.2152 -11.2152 -3.3062 -3.3062 -2.9025 -2.9025 -2.1254 -2.1254 -1.6421 -1.6421 -1.4999 -1.4999 -1.2240 -1.2240 1.1004 1.1004 2.0103 2.0103 2.3700 2.3700 3.1754 3.1754 3.2228 3.2228 3.6039 3.6039 4.6513 4.6513 4.8276 4.8276 4.9309 4.9309 5.8720 5.8720 6.1127 6.1127 9.0808 9.0808 10.0004 10.0004 10.0327 10.0327 k = 0.0000 0.0000 0.5869 ( 10731 PWs) bands (ev): -14.3299 -14.3299 -14.1514 -14.1514 -11.6724 -11.6724 -11.2159 -11.2159 -3.3043 -3.3043 -2.9198 -2.9198 -2.1295 -2.1295 -1.6477 -1.6477 -1.5266 -1.5266 -1.2327 -1.2327 1.0972 1.0972 2.0069 2.0069 2.3719 2.3719 3.1855 3.1855 3.2292 3.2292 3.6060 3.6060 4.6530 4.6530 4.8298 4.8298 4.9423 4.9423 5.8708 5.8708 6.1139 6.1139 9.1028 9.1028 9.9967 9.9967 10.0409 10.0409 k = 0.0000 0.0000 0.6104 ( 10735 PWs) bands (ev): -14.3218 -14.3218 -14.1512 -14.1512 -11.6760 -11.6760 -11.2163 -11.2163 -3.3027 -3.3027 -2.9376 -2.9376 -2.1334 -2.1334 -1.6542 -1.6542 -1.5541 -1.5541 -1.2421 -1.2421 1.0935 1.0935 2.0061 2.0061 2.3740 2.3740 3.1983 3.1983 3.2365 3.2365 3.6084 3.6084 4.6545 4.6545 4.8323 4.8323 4.9540 4.9540 5.8710 5.8710 6.1153 6.1153 9.1206 9.1206 9.9600 9.9600 10.0731 10.0731 k = 0.0000 0.0000 0.6339 ( 10741 PWs) bands (ev): -14.3138 -14.3138 -14.1511 -14.1511 -11.6794 -11.6794 -11.2165 -11.2165 -3.3017 -3.3017 -2.9558 -2.9558 -2.1371 -2.1371 -1.6616 -1.6616 -1.5823 -1.5823 -1.2522 -1.2522 1.0896 1.0896 2.0080 2.0080 2.3761 2.3761 3.2125 3.2125 3.2459 3.2459 3.6111 3.6111 4.6558 4.6558 4.8350 4.8350 4.9661 4.9661 5.8726 5.8726 6.1168 6.1168 9.1323 9.1323 9.9224 9.9224 10.0965 10.0965 k = 0.0000 0.0000 0.6574 ( 10737 PWs) bands (ev): -14.3059 -14.3059 -14.1511 -14.1511 -11.6826 -11.6826 -11.2165 -11.2165 -3.3010 -3.3010 -2.9744 -2.9744 -2.1406 -2.1406 -1.6699 -1.6699 -1.6105 -1.6105 -1.2631 -1.2631 1.0853 1.0853 2.0127 2.0127 2.3782 2.3782 3.2255 3.2255 3.2596 3.2596 3.6141 3.6141 4.6571 4.6571 4.8380 4.8380 4.9785 4.9785 5.8757 5.8757 6.1185 6.1185 9.1360 9.1360 9.8845 9.8845 10.0957 10.0958 k = 0.0000 0.0000 0.6808 ( 10749 PWs) bands (ev): -14.2980 -14.2980 -14.1511 -14.1511 -11.6855 -11.6855 -11.2162 -11.2162 -3.3008 -3.3008 -2.9933 -2.9933 -2.1437 -2.1437 -1.6797 -1.6797 -1.6381 -1.6381 -1.2749 -1.2749 1.0808 1.0808 2.0200 2.0200 2.3804 2.3804 3.2355 3.2355 3.2792 3.2792 3.6172 3.6172 4.6582 4.6582 4.8413 4.8413 4.9914 4.9914 5.8800 5.8800 6.1202 6.1202 9.1295 9.1295 9.8465 9.8465 10.0502 10.0502 k = 0.0000 0.0000 0.7043 ( 10751 PWs) bands (ev): -14.2904 -14.2904 -14.1513 -14.1513 -11.6882 -11.6882 -11.2157 -11.2157 -3.3011 -3.3011 -3.0125 -3.0125 -2.1465 -2.1465 -1.6926 -1.6926 -1.6630 -1.6630 -1.2875 -1.2875 1.0761 1.0761 2.0298 2.0298 2.3826 2.3826 3.2430 3.2430 3.3035 3.3035 3.6206 3.6206 4.6593 4.6593 4.8447 4.8447 5.0048 5.0048 5.8857 5.8857 6.1221 6.1221 9.1110 9.1110 9.8089 9.8089 10.0133 10.0133 k = 0.0000 0.0000 0.7278 ( 10759 PWs) bands (ev): -14.2829 -14.2829 -14.1514 -14.1514 -11.6906 -11.6906 -11.2150 -11.2150 -3.3018 -3.3018 -3.0319 -3.0319 -2.1489 -2.1489 -1.7122 -1.7122 -1.6812 -1.6812 -1.3010 -1.3010 1.0713 1.0713 2.0420 2.0420 2.3848 2.3848 3.2492 3.2492 3.3311 3.3311 3.6242 3.6242 4.6604 4.6604 4.8482 4.8482 5.0186 5.0186 5.8927 5.8927 6.1240 6.1240 9.0800 9.0800 9.7718 9.7718 9.9907 9.9907 k = 0.0000 0.0000 0.7513 ( 10743 PWs) bands (ev): -14.2757 -14.2757 -14.1517 -14.1517 -11.6928 -11.6928 -11.2140 -11.2140 -3.3028 -3.3028 -3.0514 -3.0514 -2.1510 -2.1510 -1.7376 -1.7376 -1.6934 -1.6934 -1.3153 -1.3153 1.0664 1.0664 2.0565 2.0565 2.3869 2.3869 3.2546 3.2546 3.3609 3.3609 3.6280 3.6280 4.6615 4.6615 4.8519 4.8519 5.0330 5.0330 5.9009 5.9009 6.1259 6.1259 9.0374 9.0374 9.7357 9.7357 9.9821 9.9821 k = 0.0000 0.0000 0.7748 ( 10745 PWs) bands (ev): -14.2687 -14.2687 -14.1520 -14.1520 -11.6948 -11.6948 -11.2129 -11.2129 -3.3043 -3.3043 -3.0710 -3.0710 -2.1528 -2.1528 -1.7648 -1.7648 -1.7032 -1.7032 -1.3303 -1.3303 1.0615 1.0615 2.0728 2.0728 2.3891 2.3891 3.2595 3.2595 3.3922 3.3922 3.6320 3.6320 4.6626 4.6626 4.8556 4.8556 5.0478 5.0478 5.9102 5.9102 6.1279 6.1279 8.9849 8.9849 9.7004 9.7004 9.9856 9.9856 k = 0.0000 0.0000 0.7982 ( 10747 PWs) bands (ev): -14.2619 -14.2619 -14.1524 -14.1524 -11.6965 -11.6965 -11.2117 -11.2117 -3.3061 -3.3061 -3.0904 -3.0904 -2.1542 -2.1542 -1.7922 -1.7922 -1.7119 -1.7119 -1.3458 -1.3458 1.0565 1.0565 2.0908 2.0908 2.3913 2.3913 3.2640 3.2640 3.4244 3.4244 3.6363 3.6363 4.6637 4.6637 4.8594 4.8594 5.0631 5.0631 5.9204 5.9204 6.1300 6.1300 8.9253 8.9253 9.6664 9.6664 9.9987 9.9987 k = 0.0000 0.0000 0.8217 ( 10747 PWs) bands (ev): -14.2554 -14.2554 -14.1528 -14.1528 -11.6980 -11.6980 -11.2103 -11.2103 -3.3082 -3.3082 -3.1097 -3.1097 -2.1553 -2.1553 -1.8191 -1.8191 -1.7200 -1.7200 -1.3617 -1.3617 1.0517 1.0517 2.1102 2.1102 2.3934 2.3934 3.2682 3.2682 3.4568 3.4568 3.6410 3.6410 4.6648 4.6648 4.8632 4.8632 5.0789 5.0789 5.9316 5.9316 6.1320 6.1320 8.8608 8.8608 9.6335 9.6335 10.0189 10.0189 k = 0.0000 0.0000 0.8452 ( 10743 PWs) bands (ev): -14.2493 -14.2493 -14.1533 -14.1533 -11.6993 -11.6993 -11.2088 -11.2088 -3.3105 -3.3105 -3.1287 -3.1287 -2.1562 -2.1562 -1.8453 -1.8453 -1.7275 -1.7275 -1.3779 -1.3779 1.0469 1.0469 2.1307 2.1307 2.3954 2.3954 3.2720 3.2720 3.4889 3.4889 3.6461 3.6461 4.6660 4.6660 4.8669 4.8669 5.0950 5.0950 5.9435 5.9435 6.1340 6.1340 8.7938 8.7938 9.6020 9.6020 10.0436 10.0436 k = 0.0000 0.0000 0.8687 ( 10741 PWs) bands (ev): -14.2434 -14.2434 -14.1538 -14.1538 -11.7003 -11.7003 -11.2072 -11.2072 -3.3131 -3.3131 -3.1473 -3.1473 -2.1567 -2.1567 -1.8705 -1.8705 -1.7344 -1.7344 -1.3942 -1.3942 1.0423 1.0423 2.1519 2.1519 2.3975 2.3975 3.2754 3.2754 3.5199 3.5199 3.6519 3.6519 4.6673 4.6673 4.8706 4.8706 5.1116 5.1116 5.9560 5.9560 6.1360 6.1360 8.7260 8.7260 9.5721 9.5721 10.0701 10.0701 k = 0.0000 0.0000 0.8921 ( 10741 PWs) bands (ev): -14.2379 -14.2379 -14.1543 -14.1543 -11.7012 -11.7012 -11.2055 -11.2055 -3.3157 -3.3157 -3.1654 -3.1654 -2.1571 -2.1571 -1.8945 -1.8945 -1.7407 -1.7407 -1.4104 -1.4104 1.0379 1.0379 2.1734 2.1734 2.3994 2.3994 3.2785 3.2785 3.5491 3.5491 3.6589 3.6589 4.6685 4.6685 4.8741 4.8741 5.1283 5.1283 5.9690 5.9690 6.1379 6.1379 8.6588 8.6588 9.5437 9.5437 10.0735 10.0736 k = 0.0000 0.0000 0.9156 ( 10751 PWs) bands (ev): -14.2328 -14.2328 -14.1548 -14.1548 -11.7019 -11.7019 -11.2039 -11.2039 -3.3185 -3.3185 -3.1829 -3.1829 -2.1571 -2.1571 -1.9174 -1.9174 -1.7464 -1.7464 -1.4263 -1.4263 1.0336 1.0336 2.1951 2.1951 2.4013 2.4013 3.2813 3.2813 3.5753 3.5753 3.6677 3.6677 4.6698 4.6698 4.8776 4.8776 5.1452 5.1452 5.9822 5.9822 6.1397 6.1397 8.5933 8.5933 9.5170 9.5170 10.0623 10.0624 k = 0.0000 0.0000 0.9391 ( 10748 PWs) bands (ev): -14.2280 -14.2280 -14.1553 -14.1553 -11.7024 -11.7024 -11.2022 -11.2022 -3.3212 -3.3212 -3.1996 -3.1996 -2.1569 -2.1569 -1.9390 -1.9390 -1.7514 -1.7514 -1.4418 -1.4418 1.0297 1.0297 2.2164 2.2164 2.4032 2.4032 3.2837 3.2837 3.5972 3.5972 3.6793 3.6793 4.6711 4.6711 4.8808 4.8808 5.1621 5.1621 5.9955 5.9955 6.1415 6.1415 8.5305 8.5305 9.4922 9.4922 10.0512 10.0512 k = 0.0000 0.0000 0.9626 ( 10736 PWs) bands (ev): -14.2236 -14.2236 -14.1558 -14.1558 -11.7028 -11.7028 -11.2005 -11.2005 -3.3239 -3.3239 -3.2154 -3.2154 -2.1564 -2.1564 -1.9593 -1.9593 -1.7558 -1.7558 -1.4567 -1.4567 1.0260 1.0260 2.2371 2.2371 2.4050 2.4050 3.2858 3.2858 3.6140 3.6140 3.6941 3.6941 4.6724 4.6724 4.8839 4.8839 5.1787 5.1787 6.0087 6.0087 6.1433 6.1433 8.4710 8.4710 9.4693 9.4693 10.0404 10.0404 k = 0.0000 0.0000 0.9861 ( 10752 PWs) bands (ev): -14.2196 -14.2196 -14.1563 -14.1563 -11.7031 -11.7031 -11.1990 -11.1990 -3.3264 -3.3264 -3.2302 -3.2302 -2.1557 -2.1557 -1.9781 -1.9781 -1.7595 -1.7595 -1.4708 -1.4708 1.0226 1.0226 2.2568 2.2568 2.4067 2.4067 3.2875 3.2875 3.6259 3.6259 3.7116 3.7116 4.6737 4.6737 4.8867 4.8867 5.1948 5.1948 6.0214 6.0214 6.1449 6.1449 8.4156 8.4156 9.4483 9.4483 10.0302 10.0302 k = 0.0000 0.0000 1.0095 ( 10756 PWs) bands (ev): -14.2160 -14.2160 -14.1568 -14.1568 -11.7034 -11.7034 -11.1975 -11.1975 -3.3288 -3.3288 -3.2438 -3.2438 -2.1546 -2.1546 -1.9956 -1.9956 -1.7627 -1.7627 -1.4839 -1.4839 1.0195 1.0195 2.2752 2.2752 2.4083 2.4083 3.2890 3.2890 3.6342 3.6342 3.7303 3.7303 4.6749 4.6749 4.8893 4.8893 5.2103 5.2103 6.0336 6.0336 6.1464 6.1464 8.3646 8.3646 9.4294 9.4294 10.0208 10.0208 k = 0.0000 0.0000 1.0330 ( 10760 PWs) bands (ev): -14.2128 -14.2128 -14.1572 -14.1572 -11.7035 -11.7035 -11.1961 -11.1961 -3.3310 -3.3310 -3.2563 -3.2563 -2.1533 -2.1533 -2.0115 -2.0115 -1.7652 -1.7652 -1.4959 -1.4959 1.0168 1.0168 2.2921 2.2921 2.4099 2.4099 3.2902 3.2902 3.6402 3.6402 3.7487 3.7487 4.6760 4.6760 4.8916 4.8916 5.2247 5.2247 6.0450 6.0450 6.1478 6.1478 8.3186 8.3186 9.4126 9.4126 10.0123 10.0123 k = 0.0000 0.0000 1.0565 ( 10760 PWs) bands (ev): -14.2100 -14.2100 -14.1576 -14.1576 -11.7036 -11.7036 -11.1948 -11.1948 -3.3329 -3.3329 -3.2674 -3.2674 -2.1517 -2.1517 -2.0259 -2.0259 -1.7672 -1.7672 -1.5066 -1.5066 1.0143 1.0143 2.3072 2.3072 2.4115 2.4115 3.2912 3.2912 3.6446 3.6446 3.7657 3.7657 4.6770 4.6770 4.8936 4.8936 5.2380 5.2380 6.0554 6.0554 6.1490 6.1490 8.2779 8.2779 9.3979 9.3979 10.0048 10.0048 k = 0.0000 0.0000 1.0800 ( 10772 PWs) bands (ev): -14.2076 -14.2076 -14.1579 -14.1579 -11.7036 -11.7036 -11.1937 -11.1937 -3.3344 -3.3344 -3.2770 -3.2770 -2.1499 -2.1499 -2.0386 -2.0386 -1.7687 -1.7687 -1.5160 -1.5160 1.0123 1.0123 2.3202 2.3202 2.4129 2.4129 3.2919 3.2919 3.6480 3.6480 3.7808 3.7808 4.6779 4.6779 4.8954 4.8954 5.2498 5.2498 6.0645 6.0645 6.1501 6.1501 8.2430 8.2430 9.3854 9.3854 9.9983 9.9983 k = 0.0000 0.0000 1.1034 ( 10772 PWs) bands (ev): -14.2057 -14.2057 -14.1582 -14.1582 -11.7036 -11.7036 -11.1928 -11.1928 -3.3357 -3.3357 -3.2851 -3.2851 -2.1478 -2.1478 -2.0496 -2.0496 -1.7698 -1.7698 -1.5238 -1.5238 1.0106 1.0106 2.3310 2.3310 2.4143 2.4143 3.2925 3.2925 3.6505 3.6505 3.7935 3.7935 4.6787 4.6787 4.8968 4.8968 5.2598 5.2598 6.0722 6.0722 6.1511 6.1511 8.2140 8.2140 9.3751 9.3751 9.9929 9.9929 k = 0.0000 0.0000 1.1269 ( 10774 PWs) bands (ev): -14.2042 -14.2042 -14.1584 -14.1584 -11.7036 -11.7036 -11.1921 -11.1921 -3.3366 -3.3366 -3.2916 -3.2916 -2.1458 -2.1458 -2.0587 -2.0587 -1.7706 -1.7706 -1.5300 -1.5300 1.0093 1.0093 2.3394 2.3394 2.4155 2.4155 3.2929 3.2929 3.6524 3.6524 3.8036 3.8036 4.6793 4.6793 4.8980 4.8980 5.2679 5.2679 6.0784 6.0784 6.1518 6.1518 8.1911 8.1911 9.3671 9.3671 9.9887 9.9887 k = 0.0000 0.0000 1.1504 ( 10742 PWs) bands (ev): -14.2031 -14.2031 -14.1586 -14.1586 -11.7036 -11.7036 -11.1915 -11.1915 -3.3372 -3.3372 -3.2963 -3.2963 -2.1440 -2.1440 -2.0655 -2.0655 -1.7712 -1.7712 -1.5345 -1.5345 1.0083 1.0083 2.3454 2.3454 2.4165 2.4165 3.2932 3.2932 3.6537 3.6537 3.8110 3.8110 4.6797 4.6797 4.8988 4.8988 5.2738 5.2738 6.0829 6.0829 6.1524 6.1524 8.1747 8.1747 9.3614 9.3614 9.9857 9.9857 k = 0.0000 0.0000 1.1739 ( 10738 PWs) bands (ev): -14.2025 -14.2025 -14.1587 -14.1587 -11.7035 -11.7035 -11.1912 -11.1912 -3.3375 -3.3375 -3.2992 -3.2992 -2.1428 -2.1428 -2.0698 -2.0698 -1.7715 -1.7715 -1.5373 -1.5373 1.0078 1.0078 2.3490 2.3490 2.4171 2.4171 3.2933 3.2933 3.6544 3.6544 3.8154 3.8154 4.6800 4.6800 4.8993 4.8993 5.2774 5.2774 6.0856 6.0856 6.1527 6.1527 8.1648 8.1648 9.3579 9.3579 9.9838 9.9838 k = 0.0000 0.0000 1.1974 ( 10736 PWs) bands (ev): -14.2022 -14.2022 -14.1587 -14.1587 -11.7035 -11.7035 -11.1911 -11.1911 -3.3376 -3.3376 -3.3002 -3.3002 -2.1423 -2.1423 -2.0713 -2.0713 -1.7715 -1.7715 -1.5382 -1.5382 1.0076 1.0076 2.3502 2.3502 2.4173 2.4173 3.2934 3.2934 3.6547 3.6547 3.8169 3.8169 4.6801 4.6801 4.8995 4.8995 5.2787 5.2787 6.0866 6.0866 6.1529 6.1529 8.1615 8.1615 9.3568 9.3568 9.9832 9.9832 k = 0.0000 0.0000 1.1974 ( 10736 PWs) bands (ev): -14.2022 -14.2022 -14.1587 -14.1587 -11.7035 -11.7035 -11.1911 -11.1911 -3.3376 -3.3376 -3.3002 -3.3002 -2.1423 -2.1423 -2.0713 -2.0713 -1.7715 -1.7715 -1.5382 -1.5382 1.0076 1.0076 2.3502 2.3502 2.4173 2.4173 3.2934 3.2934 3.6547 3.6547 3.8169 3.8169 4.6801 4.6801 4.8995 4.8995 5.2787 5.2787 6.0866 6.0866 6.1529 6.1529 8.1615 8.1615 9.3568 9.3568 9.9832 9.9832 k =-0.0088 0.0191 1.1974 ( 10748 PWs) bands (ev): -14.2022 -14.2022 -14.1589 -14.1589 -11.7036 -11.7036 -11.1911 -11.1911 -3.3370 -3.3370 -3.2999 -3.2999 -2.1427 -2.1427 -2.0696 -2.0696 -1.7712 -1.7712 -1.5381 -1.5381 1.0075 1.0075 2.3501 2.3501 2.4166 2.4166 3.2935 3.2935 3.6532 3.6532 3.8166 3.8166 4.6801 4.6801 4.8994 4.8994 5.2776 5.2776 6.0864 6.0864 6.1521 6.1521 8.1625 8.1625 9.3579 9.3579 9.9842 9.9842 k =-0.0176 0.0383 1.1974 ( 10744 PWs) bands (ev): -14.2021 -14.2021 -14.1594 -14.1594 -11.7039 -11.7039 -11.1911 -11.1911 -3.3352 -3.3352 -3.2992 -3.2992 -2.1439 -2.1439 -2.0648 -2.0648 -1.7704 -1.7704 -1.5378 -1.5378 1.0073 1.0073 2.3497 2.3497 2.4146 2.4146 3.2940 3.2940 3.6488 3.6488 3.8158 3.8158 4.6801 4.6801 4.8990 4.8990 5.2743 5.2743 6.0861 6.0861 6.1499 6.1499 8.1657 8.1657 9.3611 9.3611 9.9870 9.9870 k =-0.0264 0.0574 1.1974 ( 10752 PWs) bands (ev): -14.2020 -14.2020 -14.1603 -14.1603 -11.7043 -11.7043 -11.1912 -11.1912 -3.3321 -3.3321 -3.2979 -3.2979 -2.1453 -2.1453 -2.0573 -2.0573 -1.7689 -1.7689 -1.5373 -1.5373 1.0070 1.0070 2.3490 2.3490 2.4111 2.4111 3.2947 3.2947 3.6414 3.6414 3.8145 3.8145 4.6801 4.6801 4.8985 4.8985 5.2688 5.2688 6.0854 6.0854 6.1463 6.1463 8.1709 8.1709 9.3666 9.3666 9.9918 9.9918 k =-0.0352 0.0766 1.1974 ( 10752 PWs) bands (ev): -14.2018 -14.2018 -14.1615 -14.1615 -11.7049 -11.7049 -11.1912 -11.1912 -3.3279 -3.3279 -3.2961 -3.2961 -2.1466 -2.1466 -2.0475 -2.0475 -1.7669 -1.7669 -1.5365 -1.5365 1.0066 1.0066 2.3480 2.3480 2.4064 2.4064 3.2957 3.2957 3.6312 3.6312 3.8128 3.8128 4.6802 4.6802 4.8977 4.8977 5.2613 5.2613 6.0845 6.0845 6.1414 6.1414 8.1782 8.1782 9.3742 9.3742 9.9987 9.9987 k =-0.0440 0.0957 1.1974 ( 10752 PWs) bands (ev): -14.2016 -14.2016 -14.1630 -14.1630 -11.7056 -11.7056 -11.1913 -11.1913 -3.3225 -3.3225 -3.2938 -3.2938 -2.1474 -2.1474 -2.0358 -2.0358 -1.7645 -1.7645 -1.5353 -1.5353 1.0061 1.0061 2.3467 2.3467 2.4004 2.4004 3.2970 3.2970 3.6181 3.6181 3.8108 3.8108 4.6802 4.6802 4.8968 4.8968 5.2517 5.2517 6.0832 6.0832 6.1354 6.1354 8.1877 8.1877 9.3839 9.3839 10.0075 10.0075 k =-0.0528 0.1149 1.1974 ( 10748 PWs) bands (ev): -14.2013 -14.2013 -14.1649 -14.1649 -11.7065 -11.7065 -11.1913 -11.1913 -3.3160 -3.3160 -3.2911 -3.2911 -2.1476 -2.1476 -2.0224 -2.0224 -1.7616 -1.7616 -1.5339 -1.5339 1.0054 1.0054 2.3448 2.3448 2.3933 2.3933 3.2985 3.2985 3.6023 3.6023 3.8087 3.8087 4.6802 4.6802 4.8956 4.8956 5.2402 5.2402 6.0814 6.0814 6.1284 6.1284 8.1991 8.1991 9.3957 9.3957 10.0186 10.0186 k =-0.0528 0.1149 1.1974 ( 10748 PWs) bands (ev): -14.2013 -14.2013 -14.1649 -14.1649 -11.7065 -11.7065 -11.1913 -11.1913 -3.3160 -3.3160 -3.2911 -3.2911 -2.1476 -2.1476 -2.0224 -2.0224 -1.7616 -1.7616 -1.5339 -1.5339 1.0054 1.0054 2.3448 2.3448 2.3933 2.3933 3.2985 3.2985 3.6023 3.6023 3.8087 3.8087 4.6802 4.6802 4.8956 4.8956 5.2402 5.2402 6.0814 6.0814 6.1284 6.1284 8.1991 8.1991 9.3957 9.3957 10.0186 10.0186 k =-0.0598 0.1301 1.1806 ( 10740 PWs) bands (ev): -14.2012 -14.2012 -14.1666 -14.1666 -11.7073 -11.7073 -11.1914 -11.1914 -3.3101 -3.3101 -3.2880 -3.2880 -2.1472 -2.1472 -2.0103 -2.0103 -1.7590 -1.7590 -1.5320 -1.5320 1.0050 1.0050 2.3424 2.3424 2.3868 2.3868 3.2999 3.2999 3.5878 3.5878 3.8061 3.8061 4.6802 4.6802 4.8944 4.8944 5.2292 5.2292 6.0791 6.0791 6.1222 6.1222 8.2114 8.2114 9.4069 9.4069 10.0293 10.0293 k =-0.0668 0.1453 1.1639 ( 10733 PWs) bands (ev): -14.2012 -14.2012 -14.1684 -14.1684 -11.7082 -11.7082 -11.1916 -11.1916 -3.3037 -3.3037 -3.2836 -3.2836 -2.1460 -2.1460 -1.9964 -1.9964 -1.7562 -1.7562 -1.5288 -1.5288 1.0046 1.0046 2.3386 2.3386 2.3794 2.3794 3.3013 3.3013 3.5716 3.5716 3.8018 3.8018 4.6800 4.6800 4.8929 4.8929 5.2162 5.2162 6.0754 6.0754 6.1155 6.1155 8.2280 8.2280 9.4202 9.4202 10.0419 10.0419 k =-0.0738 0.1605 1.1472 ( 10727 PWs) bands (ev): -14.2014 -14.2014 -14.1704 -14.1704 -11.7092 -11.7092 -11.1918 -11.1918 -3.2969 -3.2969 -3.2779 -3.2779 -2.1439 -2.1439 -1.9809 -1.9809 -1.7532 -1.7532 -1.5244 -1.5244 1.0044 1.0044 2.3333 2.3333 2.3711 2.3711 3.3028 3.3028 3.5539 3.5539 3.7958 3.7958 4.6797 4.6797 4.8909 4.8909 5.2014 5.2014 6.0704 6.0704 6.1085 6.1085 8.2490 8.2490 9.4351 9.4351 10.0564 10.0564 k =-0.0808 0.1757 1.1304 ( 10735 PWs) bands (ev): -14.2018 -14.2018 -14.1726 -14.1726 -11.7102 -11.7102 -11.1922 -11.1922 -3.2898 -3.2898 -3.2708 -3.2708 -2.1409 -2.1409 -1.9640 -1.9640 -1.7500 -1.7500 -1.5188 -1.5188 1.0044 1.0044 2.3266 2.3266 2.3619 2.3619 3.3042 3.3042 3.5347 3.5347 3.7881 3.7881 4.6792 4.6792 4.8885 4.8885 5.1852 5.1852 6.0640 6.0640 6.1011 6.1011 8.2741 8.2741 9.4513 9.4513 10.0727 10.0727 k =-0.0877 0.1909 1.1137 ( 10741 PWs) bands (ev): -14.2024 -14.2024 -14.1749 -14.1749 -11.7113 -11.7113 -11.1927 -11.1927 -3.2824 -3.2824 -3.2625 -3.2625 -2.1369 -2.1369 -1.9458 -1.9458 -1.7466 -1.7466 -1.5120 -1.5120 1.0045 1.0045 2.3186 2.3186 2.3517 2.3517 3.3057 3.3057 3.5143 3.5143 3.7787 3.7787 4.6785 4.6785 4.8855 4.8855 5.1678 5.1678 6.0563 6.0563 6.0934 6.0934 8.3033 8.3033 9.4685 9.4685 10.0907 10.0907 k =-0.0947 0.2061 1.0970 ( 10741 PWs) bands (ev): -14.2031 -14.2031 -14.1773 -14.1773 -11.7125 -11.7125 -11.1932 -11.1932 -3.2747 -3.2747 -3.2532 -3.2532 -2.1317 -2.1317 -1.9264 -1.9264 -1.7430 -1.7430 -1.5040 -1.5040 1.0048 1.0048 2.3094 2.3094 2.3406 2.3406 3.3070 3.3070 3.4928 3.4928 3.7677 3.7677 4.6777 4.6777 4.8819 4.8819 5.1496 5.1496 6.0475 6.0475 6.0855 6.0855 8.3362 8.3362 9.4864 9.4864 10.1103 10.1103 k =-0.1017 0.2213 1.0802 ( 10741 PWs) bands (ev): -14.2039 -14.2039 -14.1798 -14.1798 -11.7137 -11.7137 -11.1938 -11.1938 -3.2668 -3.2668 -3.2431 -3.2431 -2.1255 -2.1255 -1.9059 -1.9059 -1.7393 -1.7393 -1.4949 -1.4949 1.0052 1.0052 2.2991 2.2991 2.3286 2.3286 3.3082 3.3082 3.4706 3.4706 3.7549 3.7549 4.6766 4.6766 4.8775 4.8775 5.1310 5.1310 6.0376 6.0376 6.0772 6.0772 8.3727 8.3727 9.5044 9.5044 10.1313 10.1313 k =-0.1087 0.2365 1.0635 ( 10744 PWs) bands (ev): -14.2049 -14.2049 -14.1823 -14.1823 -11.7150 -11.7150 -11.1945 -11.1945 -3.2586 -3.2586 -3.2323 -3.2323 -2.1181 -2.1181 -1.8844 -1.8844 -1.7354 -1.7354 -1.4848 -1.4848 1.0058 1.0058 2.2877 2.2877 2.3156 2.3156 3.3092 3.3092 3.4477 3.4477 3.7405 3.7405 4.6753 4.6753 4.8724 4.8724 5.1124 5.1124 6.0269 6.0269 6.0686 6.0686 8.4126 8.4126 9.5221 9.5221 10.1534 10.1534 k =-0.1157 0.2517 1.0468 ( 10746 PWs) bands (ev): -14.2060 -14.2060 -14.1850 -14.1850 -11.7164 -11.7164 -11.1953 -11.1953 -3.2501 -3.2501 -3.2210 -3.2210 -2.1096 -2.1096 -1.8620 -1.8620 -1.7313 -1.7313 -1.4737 -1.4737 1.0066 1.0066 2.2755 2.2755 2.3017 2.3017 3.3097 3.3097 3.4246 3.4246 3.7244 3.7244 4.6737 4.6737 4.8663 4.8663 5.0942 5.0942 6.0155 6.0155 6.0596 6.0596 8.4557 8.4557 9.5391 9.5391 10.1764 10.1764 k =-0.1227 0.2669 1.0300 ( 10741 PWs) bands (ev): -14.2072 -14.2072 -14.1877 -14.1877 -11.7177 -11.7177 -11.1961 -11.1961 -3.2414 -3.2414 -3.2094 -3.2094 -2.0999 -2.0999 -1.8390 -1.8390 -1.7268 -1.7268 -1.4617 -1.4617 1.0075 1.0075 2.2624 2.2624 2.2869 2.2869 3.3094 3.3094 3.4018 3.4018 3.7067 3.7067 4.6718 4.6718 4.8592 4.8592 5.0767 5.0767 6.0036 6.0036 6.0502 6.0502 8.5017 8.5017 9.5551 9.5551 10.2000 10.2000 k =-0.1297 0.2821 1.0133 ( 10747 PWs) bands (ev): -14.2085 -14.2085 -14.1905 -14.1905 -11.7191 -11.7191 -11.1969 -11.1969 -3.2327 -3.2327 -3.1976 -3.1976 -2.0892 -2.0892 -1.8157 -1.8157 -1.7217 -1.7217 -1.4489 -1.4489 1.0085 1.0085 2.2487 2.2487 2.2712 2.2712 3.3076 3.3076 3.3802 3.3802 3.6875 3.6875 4.6694 4.6694 4.8511 4.8511 5.0605 5.0605 5.9913 5.9913 6.0406 6.0406 8.5503 8.5503 9.5696 9.5696 10.2239 10.2239 k =-0.1367 0.2973 0.9966 ( 10743 PWs) bands (ev): -14.2099 -14.2099 -14.1932 -14.1932 -11.7205 -11.7205 -11.1978 -11.1978 -3.2239 -3.2239 -3.1856 -3.1856 -2.0775 -2.0775 -1.7925 -1.7925 -1.7158 -1.7158 -1.4355 -1.4355 1.0097 1.0097 2.2344 2.2344 2.2547 2.2547 3.3028 3.3028 3.3614 3.3614 3.6668 3.6668 4.6665 4.6665 4.8420 4.8420 5.0456 5.0456 5.9787 5.9787 6.0307 6.0307 8.6012 8.6012 9.5824 9.5824 10.2475 10.2475 k =-0.1436 0.3125 0.9798 ( 10743 PWs) bands (ev): -14.2113 -14.2113 -14.1960 -14.1960 -11.7219 -11.7219 -11.1987 -11.1987 -3.2151 -3.2151 -3.1737 -3.1737 -2.0648 -2.0648 -1.7703 -1.7703 -1.7081 -1.7081 -1.4216 -1.4216 1.0111 1.0111 2.2196 2.2196 2.2375 2.2375 3.2928 3.2928 3.3479 3.3479 3.6447 3.6447 4.6631 4.6631 4.8321 4.8321 5.0323 5.0323 5.9658 5.9658 6.0206 6.0206 8.6541 8.6541 9.5932 9.5932 10.2704 10.2704 k =-0.1506 0.3278 0.9631 ( 10741 PWs) bands (ev): -14.2128 -14.2128 -14.1987 -14.1987 -11.7233 -11.7233 -11.1996 -11.1996 -3.2065 -3.2065 -3.1618 -3.1618 -2.0511 -2.0511 -1.7510 -1.7510 -1.6972 -1.6972 -1.4073 -1.4073 1.0126 1.0126 2.2045 2.2045 2.2197 2.2197 3.2771 3.2771 3.3404 3.3404 3.6213 3.6213 4.6589 4.6589 4.8216 4.8216 5.0207 5.0207 5.9529 5.9529 6.0105 6.0105 8.7086 8.7086 9.6020 9.6020 10.2923 10.2923 k =-0.1576 0.3430 0.9464 ( 10739 PWs) bands (ev): -14.2142 -14.2142 -14.2015 -14.2015 -11.7247 -11.7247 -11.2006 -11.2006 -3.1981 -3.1981 -3.1502 -3.1502 -2.0366 -2.0366 -1.7363 -1.7363 -1.6814 -1.6814 -1.3927 -1.3927 1.0142 1.0142 2.1891 2.1891 2.2014 2.2014 3.2577 3.2577 3.3369 3.3369 3.5968 3.5968 4.6540 4.6540 4.8108 4.8108 5.0106 5.0106 5.9399 5.9399 6.0003 6.0003 8.7643 8.7643 9.6088 9.6088 10.3125 10.3125 k =-0.1646 0.3582 0.9296 ( 10744 PWs) bands (ev): -14.2158 -14.2158 -14.2042 -14.2042 -11.7261 -11.7261 -11.2015 -11.2015 -3.1899 -3.1899 -3.1389 -3.1389 -2.0214 -2.0214 -1.7263 -1.7263 -1.6608 -1.6608 -1.3779 -1.3779 1.0159 1.0159 2.1736 2.1736 2.1828 2.1828 3.2370 3.2370 3.3353 3.3353 3.5712 3.5712 4.6482 4.6482 4.8002 4.8002 5.0021 5.0021 5.9270 5.9270 5.9903 5.9903 8.8206 8.8206 9.6139 9.6139 10.3307 10.3307 k =-0.1716 0.3734 0.9129 ( 10744 PWs) bands (ev): -14.2173 -14.2173 -14.2068 -14.2068 -11.7275 -11.7275 -11.2025 -11.2025 -3.1821 -3.1821 -3.1279 -3.1279 -2.0056 -2.0056 -1.7194 -1.7194 -1.6372 -1.6372 -1.3632 -1.3632 1.0177 1.0177 2.1576 2.1576 2.1643 2.1643 3.2161 3.2161 3.3347 3.3347 3.5449 3.5449 4.6414 4.6414 4.7902 4.7902 4.9948 4.9948 5.9143 5.9143 5.9804 5.9804 8.8769 8.8769 9.6177 9.6177 10.3464 10.3464 k =-0.1786 0.3886 0.8962 ( 10743 PWs) bands (ev): -14.2188 -14.2188 -14.2093 -14.2093 -11.7288 -11.7288 -11.2034 -11.2034 -3.1746 -3.1746 -3.1174 -3.1174 -1.9892 -1.9892 -1.7144 -1.7144 -1.6122 -1.6122 -1.3486 -1.3486 1.0196 1.0196 2.1408 2.1408 2.1468 2.1468 3.1959 3.1959 3.3344 3.3344 3.5181 3.5181 4.6338 4.6338 4.7809 4.7809 4.9887 4.9887 5.9017 5.9017 5.9708 5.9708 8.9325 8.9325 9.6208 9.6208 10.3592 10.3592 k =-0.1856 0.4038 0.8794 ( 10753 PWs) bands (ev): -14.2202 -14.2202 -14.2117 -14.2117 -11.7301 -11.7301 -11.2043 -11.2043 -3.1676 -3.1676 -3.1073 -3.1073 -1.9725 -1.9725 -1.7104 -1.7104 -1.5867 -1.5867 -1.3343 -1.3343 1.0215 1.0215 2.1226 2.1226 2.1309 2.1309 3.1766 3.1766 3.3342 3.3342 3.4909 3.4909 4.6253 4.6253 4.7727 4.7727 4.9835 4.9835 5.8895 5.8895 5.9616 5.9616 8.9864 8.9864 9.6239 9.6239 10.3691 10.3691 k =-0.1926 0.4190 0.8627 ( 10749 PWs) bands (ev): -14.2217 -14.2217 -14.2141 -14.2141 -11.7313 -11.7313 -11.2052 -11.2052 -3.1610 -3.1610 -3.0979 -3.0979 -1.9555 -1.9555 -1.7074 -1.7074 -1.5614 -1.5614 -1.3204 -1.3204 1.0234 1.0234 2.1041 2.1041 2.1162 2.1162 3.1587 3.1587 3.3339 3.3339 3.4636 3.4636 4.6163 4.6163 4.7656 4.7656 4.9792 4.9792 5.8778 5.8778 5.9528 5.9528 9.0377 9.0377 9.6280 9.6280 10.3759 10.3759 k =-0.1995 0.4342 0.8460 ( 10734 PWs) bands (ev): -14.2230 -14.2230 -14.2163 -14.2163 -11.7324 -11.7324 -11.2060 -11.2060 -3.1549 -3.1549 -3.0891 -3.0891 -1.9385 -1.9385 -1.7050 -1.7050 -1.5365 -1.5365 -1.3070 -1.3070 1.0253 1.0253 2.0856 2.0856 2.1023 2.1023 3.1423 3.1423 3.3333 3.3333 3.4368 3.4368 4.6068 4.6068 4.7596 4.7596 4.9755 4.9755 5.8665 5.8665 5.9445 5.9445 9.0851 9.0851 9.6342 9.6342 10.3797 10.3797 k =-0.2065 0.4494 0.8292 ( 10734 PWs) bands (ev): -14.2243 -14.2243 -14.2183 -14.2183 -11.7335 -11.7335 -11.2068 -11.2068 -3.1493 -3.1493 -3.0809 -3.0809 -1.9215 -1.9215 -1.7034 -1.7034 -1.5125 -1.5125 -1.2944 -1.2944 1.0272 1.0272 2.0677 2.0677 2.0892 2.0892 3.1275 3.1275 3.3321 3.3321 3.4110 3.4110 4.5972 4.5972 4.7546 4.7546 4.9724 4.9724 5.8558 5.8558 5.9367 5.9367 9.1274 9.1274 9.6433 9.6433 10.3809 10.3809 k =-0.2135 0.4646 0.8125 ( 10737 PWs) bands (ev): -14.2255 -14.2255 -14.2202 -14.2202 -11.7345 -11.7345 -11.2076 -11.2076 -3.1443 -3.1443 -3.0735 -3.0735 -1.9048 -1.9048 -1.7025 -1.7025 -1.4897 -1.4897 -1.2825 -1.2825 1.0290 1.0290 2.0506 2.0506 2.0769 2.0769 3.1147 3.1147 3.3294 3.3294 3.3873 3.3873 4.5877 4.5877 4.7505 4.7505 4.9698 4.9698 5.8458 5.8458 5.9296 5.9296 9.1636 9.1636 9.6563 9.6563 10.3797 10.3797 k =-0.2205 0.4798 0.7958 ( 10742 PWs) bands (ev): -14.2266 -14.2266 -14.2219 -14.2219 -11.7354 -11.7354 -11.2082 -11.2082 -3.1398 -3.1398 -3.0667 -3.0667 -1.8885 -1.8885 -1.7022 -1.7022 -1.4683 -1.4683 -1.2716 -1.2716 1.0307 1.0307 2.0346 2.0346 2.0656 2.0656 3.1037 3.1037 3.3233 3.3233 3.3679 3.3679 4.5787 4.5787 4.7471 4.7471 4.9676 4.9676 5.8366 5.8366 5.9231 5.9231 9.1930 9.1930 9.6734 9.6734 10.3768 10.3768 k =-0.2275 0.4950 0.7790 ( 10740 PWs) bands (ev): -14.2276 -14.2276 -14.2235 -14.2235 -11.7362 -11.7362 -11.2089 -11.2089 -3.1358 -3.1358 -3.0608 -3.0608 -1.8729 -1.8729 -1.7027 -1.7027 -1.4487 -1.4487 -1.2618 -1.2618 1.0323 1.0323 2.0198 2.0198 2.0554 2.0554 3.0947 3.0947 3.3114 3.3114 3.3556 3.3556 4.5702 4.5702 4.7444 4.7444 4.9657 4.9657 5.8283 5.8283 5.9173 5.9173 9.2156 9.2156 9.6941 9.6941 10.3726 10.3726 k =-0.2345 0.5102 0.7623 ( 10744 PWs) bands (ev): -14.2285 -14.2285 -14.2249 -14.2249 -11.7369 -11.7369 -11.2094 -11.2094 -3.1323 -3.1323 -3.0556 -3.0556 -1.8583 -1.8583 -1.7038 -1.7038 -1.4310 -1.4310 -1.2531 -1.2531 1.0337 1.0337 2.0064 2.0064 2.0463 2.0463 3.0877 3.0877 3.2947 3.2947 3.3497 3.3497 4.5626 4.5626 4.7423 4.7423 4.9642 4.9642 5.8209 5.8209 5.9122 5.9122 9.2321 9.2321 9.7172 9.7172 10.3677 10.3677 k =-0.2415 0.5254 0.7456 ( 10742 PWs) bands (ev): -14.2293 -14.2293 -14.2260 -14.2260 -11.7375 -11.7375 -11.2099 -11.2099 -3.1294 -3.1294 -3.0512 -3.0512 -1.8447 -1.8447 -1.7055 -1.7055 -1.4156 -1.4156 -1.2456 -1.2456 1.0350 1.0350 1.9947 1.9947 2.0384 2.0384 3.0825 3.0825 3.2770 3.2770 3.3471 3.3471 4.5559 4.5559 4.7406 4.7406 4.9630 4.9630 5.8145 5.8145 5.9079 5.9079 9.2434 9.2434 9.7411 9.7411 10.3626 10.3626 k =-0.2485 0.5406 0.7288 ( 10744 PWs) bands (ev): -14.2299 -14.2299 -14.2270 -14.2270 -11.7381 -11.7381 -11.2103 -11.2103 -3.1270 -3.1270 -3.0475 -3.0475 -1.8327 -1.8327 -1.7077 -1.7077 -1.4026 -1.4026 -1.2394 -1.2394 1.0360 1.0360 1.9849 1.9849 2.0319 2.0319 3.0790 3.0790 3.2604 3.2604 3.3458 3.3458 4.5503 4.5503 4.7393 4.7393 4.9620 4.9620 5.8092 5.8092 5.9044 5.9044 9.2508 9.2508 9.7639 9.7639 10.3578 10.3578 k =-0.2554 0.5558 0.7121 ( 10750 PWs) bands (ev): -14.2304 -14.2304 -14.2278 -14.2278 -11.7385 -11.7385 -11.2106 -11.2106 -3.1251 -3.1251 -3.0447 -3.0447 -1.8225 -1.8225 -1.7100 -1.7100 -1.3922 -1.3922 -1.2345 -1.2345 1.0369 1.0369 1.9771 1.9771 2.0268 2.0268 3.0768 3.0768 3.2464 3.2464 3.3451 3.3451 4.5458 4.5458 4.7384 4.7384 4.9612 4.9612 5.8050 5.8050 5.9016 5.9016 9.2554 9.2554 9.7837 9.7837 10.3536 10.3536 k =-0.2624 0.5710 0.6954 ( 10742 PWs) bands (ev): -14.2308 -14.2308 -14.2283 -14.2283 -11.7387 -11.7387 -11.2108 -11.2108 -3.1238 -3.1238 -3.0427 -3.0427 -1.8146 -1.8146 -1.7121 -1.7121 -1.3847 -1.3847 -1.2310 -1.2310 1.0375 1.0375 1.9714 1.9714 2.0230 2.0230 3.0757 3.0757 3.2357 3.2357 3.3447 3.3447 4.5426 4.5426 4.7377 4.7377 4.9607 4.9607 5.8020 5.8020 5.8996 5.8996 9.2580 9.2580 9.7990 9.7990 10.3504 10.3504 k =-0.2694 0.5862 0.6786 ( 10743 PWs) bands (ev): -14.2310 -14.2310 -14.2287 -14.2287 -11.7389 -11.7389 -11.2109 -11.2109 -3.1230 -3.1230 -3.0415 -3.0415 -1.8096 -1.8096 -1.7137 -1.7137 -1.3802 -1.3802 -1.2289 -1.2289 1.0378 1.0378 1.9680 1.9680 2.0208 2.0208 3.0752 3.0752 3.2290 3.2290 3.3445 3.3445 4.5407 4.5407 4.7373 4.7373 4.9604 4.9604 5.8001 5.8001 5.8984 5.8984 9.2594 9.2594 9.8086 9.8086 10.3484 10.3484 k =-0.2764 0.6014 0.6619 ( 10748 PWs) bands (ev): -14.2311 -14.2311 -14.2288 -14.2288 -11.7390 -11.7390 -11.2110 -11.2110 -3.1227 -3.1227 -3.0411 -3.0411 -1.8079 -1.8079 -1.7143 -1.7143 -1.3787 -1.3787 -1.2282 -1.2282 1.0380 1.0380 1.9668 1.9668 2.0200 2.0200 3.0751 3.0751 3.2268 3.2268 3.3444 3.3444 4.5400 4.5400 4.7372 4.7372 4.9603 4.9603 5.7995 5.7995 5.8980 5.8980 9.2598 9.2598 9.8119 9.8119 10.3477 10.3477 k =-0.2764 0.6014 0.6619 ( 10748 PWs) bands (ev): -14.2311 -14.2311 -14.2288 -14.2288 -11.7390 -11.7390 -11.2110 -11.2110 -3.1227 -3.1227 -3.0411 -3.0411 -1.8079 -1.8079 -1.7143 -1.7143 -1.3787 -1.3787 -1.2282 -1.2282 1.0380 1.0380 1.9668 1.9668 2.0200 2.0200 3.0751 3.0751 3.2268 3.2268 3.3444 3.3444 4.5400 4.5400 4.7372 4.7372 4.9603 4.9603 5.7995 5.7995 5.8980 5.8980 9.2598 9.2598 9.8119 9.8119 10.3477 10.3477 k =-0.2695 0.5864 0.6454 ( 10746 PWs) bands (ev): -14.2355 -14.2355 -14.2223 -14.2223 -11.7379 -11.7379 -11.2144 -11.2144 -3.1319 -3.1319 -3.0356 -3.0356 -1.8178 -1.8178 -1.7057 -1.7057 -1.3745 -1.3745 -1.2292 -1.2292 1.0437 1.0437 1.9672 1.9672 2.0196 2.0196 3.0638 3.0638 3.2164 3.2164 3.3368 3.3368 4.5433 4.5433 4.7389 4.7389 4.9673 4.9673 5.7982 5.7982 5.8972 5.8972 9.2245 9.2245 9.8406 9.8406 10.3223 10.3223 k =-0.2626 0.5714 0.6288 ( 10746 PWs) bands (ev): -14.2403 -14.2403 -14.2160 -14.2160 -11.7364 -11.7364 -11.2175 -11.2175 -3.1416 -3.1416 -3.0290 -3.0290 -1.8279 -1.8279 -1.6970 -1.6970 -1.3714 -1.3714 -1.2295 -1.2295 1.0493 1.0493 1.9686 1.9686 2.0205 2.0205 3.0543 3.0543 3.2075 3.2075 3.3293 3.3293 4.5468 4.5468 4.7406 4.7406 4.9736 4.9736 5.7976 5.7976 5.8971 5.8971 9.1903 9.1903 9.8706 9.8706 10.2959 10.2959 k =-0.2557 0.5563 0.6123 ( 10746 PWs) bands (ev): -14.2454 -14.2454 -14.2101 -14.2101 -11.7345 -11.7345 -11.2203 -11.2203 -3.1516 -3.1516 -3.0214 -3.0214 -1.8383 -1.8383 -1.6881 -1.6881 -1.3694 -1.3694 -1.2289 -1.2289 1.0547 1.0547 1.9711 1.9711 2.0226 2.0226 3.0467 3.0467 3.2004 3.2004 3.3217 3.3217 4.5506 4.5506 4.7424 4.7424 4.9791 4.9791 5.7978 5.7978 5.8977 5.8977 9.1574 9.1574 9.9018 9.9018 10.2686 10.2686 k =-0.2488 0.5413 0.5957 ( 10748 PWs) bands (ev): -14.2509 -14.2509 -14.2044 -14.2044 -11.7322 -11.7322 -11.2227 -11.2227 -3.1617 -3.1617 -3.0131 -3.0131 -1.8488 -1.8488 -1.6793 -1.6793 -1.3686 -1.3686 -1.2274 -1.2274 1.0599 1.0599 1.9746 1.9746 2.0260 2.0260 3.0410 3.0410 3.1950 3.1950 3.3142 3.3142 4.5546 4.5546 4.7442 4.7442 4.9838 4.9838 5.7987 5.7987 5.8990 5.8990 9.1260 9.1260 9.9342 9.9342 10.2407 10.2407 k =-0.2419 0.5262 0.5792 ( 10750 PWs) bands (ev): -14.2568 -14.2568 -14.1991 -14.1991 -11.7296 -11.7296 -11.2248 -11.2248 -3.1717 -3.1717 -3.0042 -3.0042 -1.8595 -1.8595 -1.6705 -1.6705 -1.3689 -1.3689 -1.2251 -1.2251 1.0648 1.0648 1.9791 1.9791 2.0307 2.0307 3.0373 3.0373 3.1913 3.1913 3.3067 3.3067 4.5587 4.5587 4.7462 4.7462 4.9876 4.9876 5.8004 5.8004 5.9010 5.9010 9.0961 9.0961 9.9675 9.9675 10.2122 10.2122 k =-0.2349 0.5112 0.5626 ( 10742 PWs) bands (ev): -14.2630 -14.2630 -14.1941 -14.1941 -11.7266 -11.7266 -11.2265 -11.2265 -3.1817 -3.1817 -2.9947 -2.9947 -1.8702 -1.8702 -1.6620 -1.6620 -1.3701 -1.3701 -1.2220 -1.2220 1.0695 1.0695 1.9845 1.9845 2.0365 2.0365 3.0355 3.0355 3.1894 3.1894 3.2993 3.2993 4.5629 4.5629 4.7482 4.7482 4.9905 4.9905 5.8028 5.8028 5.9036 5.9036 9.0679 9.0679 10.0015 10.0015 10.1834 10.1834 k =-0.2280 0.4962 0.5461 ( 10764 PWs) bands (ev): -14.2696 -14.2696 -14.1894 -14.1894 -11.7232 -11.7232 -11.2278 -11.2278 -3.1916 -3.1916 -2.9847 -2.9847 -1.8809 -1.8809 -1.6536 -1.6536 -1.3720 -1.3720 -1.2182 -1.2182 1.0740 1.0740 1.9909 1.9909 2.0435 2.0435 3.0356 3.0356 3.1893 3.1893 3.2919 3.2919 4.5672 4.5672 4.7503 4.7503 4.9925 4.9925 5.8060 5.8060 5.9069 5.9069 9.0415 9.0415 10.0358 10.0358 10.1542 10.1542 k =-0.2211 0.4811 0.5295 ( 10772 PWs) bands (ev): -14.2764 -14.2764 -14.1851 -14.1851 -11.7196 -11.7196 -11.2287 -11.2287 -3.2013 -3.2013 -2.9742 -2.9742 -1.8916 -1.8916 -1.6458 -1.6458 -1.3743 -1.3743 -1.2139 -1.2139 1.0782 1.0782 1.9980 1.9980 2.0515 2.0515 3.0378 3.0378 3.1910 3.1910 3.2847 3.2847 4.5715 4.5715 4.7526 4.7526 4.9935 4.9935 5.8099 5.8099 5.9109 5.9109 9.0169 9.0169 10.0694 10.0694 10.1255 10.1255 k =-0.2142 0.4661 0.5130 ( 10762 PWs) bands (ev): -14.2835 -14.2835 -14.1811 -14.1811 -11.7156 -11.7156 -11.2293 -11.2293 -3.2109 -3.2109 -2.9633 -2.9633 -1.9023 -1.9023 -1.6384 -1.6384 -1.3766 -1.3766 -1.2093 -1.2093 1.0821 1.0821 2.0060 2.0060 2.0606 2.0606 3.0419 3.0419 3.1944 3.1944 3.2775 3.2775 4.5758 4.5758 4.7549 4.7549 4.9935 4.9935 5.8145 5.8145 5.9156 5.9156 8.9942 8.9942 10.0857 10.0857 10.1132 10.1132 k =-0.2073 0.4511 0.4964 ( 10754 PWs) bands (ev): -14.2908 -14.2908 -14.1774 -14.1774 -11.7113 -11.7113 -11.2296 -11.2296 -3.2202 -3.2202 -2.9521 -2.9521 -1.9130 -1.9130 -1.6318 -1.6318 -1.3787 -1.3787 -1.2045 -1.2045 1.0858 1.0858 2.0148 2.0148 2.0706 2.0706 3.0480 3.0480 3.1995 3.1995 3.2705 3.2705 4.5799 4.5799 4.7574 4.7574 4.9925 4.9925 5.8199 5.8199 5.9208 5.9208 8.9733 8.9733 10.0591 10.0591 10.1427 10.1427 k =-0.2004 0.4360 0.4799 ( 10756 PWs) bands (ev): -14.2984 -14.2984 -14.1742 -14.1742 -11.7067 -11.7067 -11.2295 -11.2295 -3.2293 -3.2293 -2.9405 -2.9405 -1.9235 -1.9235 -1.6260 -1.6260 -1.3803 -1.3803 -1.1996 -1.1996 1.0892 1.0892 2.0242 2.0242 2.0815 2.0815 3.0559 3.0559 3.2063 3.2063 3.2637 3.2637 4.5840 4.5840 4.7599 4.7599 4.9906 4.9906 5.8259 5.8259 5.9267 5.9267 8.9542 8.9542 10.0275 10.0275 10.1754 10.1754 k =-0.1935 0.4210 0.4633 ( 10748 PWs) bands (ev): -14.3061 -14.3061 -14.1712 -14.1712 -11.7019 -11.7019 -11.2290 -11.2290 -3.2382 -3.2382 -2.9286 -2.9286 -1.9340 -1.9340 -1.6212 -1.6212 -1.3811 -1.3811 -1.1947 -1.1947 1.0924 1.0924 2.0342 2.0342 2.0932 2.0932 3.0658 3.0658 3.2145 3.2145 3.2572 3.2572 4.5879 4.5879 4.7625 4.7625 4.9877 4.9877 5.8327 5.8327 5.9331 5.9331 8.9368 8.9368 9.9942 9.9942 10.2071 10.2071 k =-0.1866 0.4060 0.4468 ( 10752 PWs) bands (ev): -14.3140 -14.3140 -14.1686 -14.1686 -11.6969 -11.6969 -11.2282 -11.2282 -3.2468 -3.2468 -2.9165 -2.9165 -1.9443 -1.9443 -1.6175 -1.6175 -1.3809 -1.3809 -1.1898 -1.1898 1.0952 1.0952 2.0449 2.0449 2.1055 2.1055 3.0774 3.0774 3.2239 3.2239 3.2512 3.2512 4.5915 4.5915 4.7652 4.7652 4.9837 4.9837 5.8400 5.8400 5.9401 5.9401 8.9210 8.9210 9.9595 9.9595 10.2372 10.2372 k =-0.1797 0.3909 0.4302 ( 10752 PWs) bands (ev): -14.3220 -14.3220 -14.1664 -14.1664 -11.6917 -11.6917 -11.2272 -11.2272 -3.2552 -3.2552 -2.9042 -2.9042 -1.9545 -1.9545 -1.6150 -1.6150 -1.3796 -1.3796 -1.1851 -1.1851 1.0979 1.0979 2.0560 2.0560 2.1185 2.1185 3.0909 3.0909 3.2326 3.2326 3.2476 3.2476 4.5950 4.5950 4.7678 4.7678 4.9789 4.9789 5.8480 5.8480 5.9476 5.9476 8.9067 8.9067 9.9230 9.9230 10.2651 10.2651 k =-0.1728 0.3759 0.4137 ( 10744 PWs) bands (ev): -14.3301 -14.3301 -14.1644 -14.1644 -11.6864 -11.6864 -11.2258 -11.2258 -3.2634 -3.2634 -2.8917 -2.8917 -1.9645 -1.9645 -1.6136 -1.6136 -1.3770 -1.3770 -1.1805 -1.1805 1.1002 1.1002 2.0675 2.0675 2.1320 2.1320 3.1060 3.1060 3.2335 3.2335 3.2534 3.2534 4.5981 4.5981 4.7705 4.7705 4.9731 4.9731 5.8565 5.8565 5.9556 5.9556 8.8938 8.8938 9.8847 9.8847 10.2903 10.2903 k =-0.1658 0.3609 0.3971 ( 10742 PWs) bands (ev): -14.3382 -14.3382 -14.1628 -14.1628 -11.6810 -11.6810 -11.2242 -11.2242 -3.2714 -3.2714 -2.8792 -2.8792 -1.9744 -1.9744 -1.6133 -1.6133 -1.3732 -1.3732 -1.1761 -1.1761 1.1024 1.1024 2.0794 2.0794 2.1459 2.1459 3.1226 3.1226 3.2288 3.2288 3.2662 3.2662 4.6010 4.6010 4.7732 4.7732 4.9665 4.9665 5.8656 5.8656 5.9641 5.9641 8.8819 8.8819 9.8442 9.8442 10.3123 10.3123 k =-0.1589 0.3458 0.3806 ( 10726 PWs) bands (ev): -14.3463 -14.3463 -14.1614 -14.1614 -11.6754 -11.6754 -11.2223 -11.2223 -3.2791 -3.2791 -2.8666 -2.8666 -1.9840 -1.9840 -1.6139 -1.6139 -1.3682 -1.3682 -1.1718 -1.1718 1.1042 1.1042 2.0916 2.0916 2.1602 2.1602 3.1407 3.1407 3.2232 3.2232 3.2812 3.2812 4.6035 4.6035 4.7758 4.7758 4.9590 4.9590 5.8751 5.8751 5.9729 5.9729 8.8709 8.8709 9.8013 9.8013 10.3307 10.3307 k =-0.1520 0.3308 0.3640 ( 10732 PWs) bands (ev): -14.3544 -14.3544 -14.1603 -14.1603 -11.6698 -11.6698 -11.2202 -11.2202 -3.2865 -3.2865 -2.8540 -2.8540 -1.9935 -1.9935 -1.6154 -1.6154 -1.3622 -1.3622 -1.1678 -1.1678 1.1059 1.1059 2.1040 2.1040 2.1747 2.1747 3.1601 3.1601 3.2178 3.2178 3.2976 3.2976 4.6057 4.6057 4.7784 4.7784 4.9507 4.9507 5.8851 5.8851 5.9822 5.9822 8.8607 8.8607 9.7561 9.7561 10.3451 10.3451 k =-0.1451 0.3157 0.3475 ( 10736 PWs) bands (ev): -14.3625 -14.3625 -14.1595 -14.1595 -11.6642 -11.6642 -11.2180 -11.2180 -3.2937 -3.2937 -2.8415 -2.8415 -2.0028 -2.0028 -1.6176 -1.6176 -1.3552 -1.3552 -1.1639 -1.1639 1.1073 1.1073 2.1165 2.1165 2.1893 2.1893 3.1802 3.1802 3.2128 3.2128 3.3151 3.3151 4.6075 4.6075 4.7808 4.7808 4.9417 4.9417 5.8954 5.8954 5.9917 5.9917 8.8508 8.8508 9.7085 9.7085 10.3551 10.3551 k =-0.1382 0.3007 0.3310 ( 10728 PWs) bands (ev): -14.3704 -14.3704 -14.1589 -14.1589 -11.6586 -11.6586 -11.2155 -11.2155 -3.3007 -3.3007 -2.8292 -2.8292 -2.0118 -2.0118 -1.6202 -1.6202 -1.3475 -1.3475 -1.1602 -1.1602 1.1085 1.1085 2.1290 2.1290 2.2040 2.2040 3.1974 3.1974 3.2121 3.2121 3.3334 3.3334 4.6090 4.6090 4.7831 4.7831 4.9321 4.9321 5.9060 5.9060 6.0016 6.0016 8.8411 8.8411 9.6585 9.6585 10.3608 10.3608 k =-0.1313 0.2857 0.3144 ( 10732 PWs) bands (ev): -14.3782 -14.3782 -14.1585 -14.1585 -11.6530 -11.6530 -11.2130 -11.2130 -3.3074 -3.3074 -2.8170 -2.8170 -2.0207 -2.0207 -1.6232 -1.6232 -1.3392 -1.3392 -1.1566 -1.1566 1.1095 1.1095 2.1416 2.1416 2.2187 2.2187 3.1982 3.1982 3.2289 3.2289 3.3525 3.3525 4.6101 4.6101 4.7851 4.7851 4.9218 4.9218 5.9168 5.9168 6.0116 6.0116 8.8313 8.8313 9.6063 9.6063 10.3619 10.3619 k =-0.1244 0.2706 0.2979 ( 10726 PWs) bands (ev): -14.3859 -14.3859 -14.1583 -14.1583 -11.6475 -11.6475 -11.2103 -11.2103 -3.3138 -3.3138 -2.8050 -2.8050 -2.0293 -2.0293 -1.6263 -1.6263 -1.3306 -1.3306 -1.1532 -1.1532 1.1103 1.1103 2.1540 2.1540 2.2333 2.2333 3.1938 3.1938 3.2518 3.2518 3.3721 3.3721 4.6109 4.6109 4.7870 4.7870 4.9111 4.9111 5.9278 5.9278 6.0219 6.0219 8.8211 8.8211 9.5523 9.5523 10.3586 10.3586 k =-0.1175 0.2556 0.2813 ( 10722 PWs) bands (ev): -14.3933 -14.3933 -14.1583 -14.1583 -11.6421 -11.6421 -11.2076 -11.2076 -3.3199 -3.3199 -2.7934 -2.7934 -2.0377 -2.0377 -1.6294 -1.6294 -1.3218 -1.3218 -1.1498 -1.1498 1.1110 1.1110 2.1663 2.1663 2.2476 2.2476 3.1890 3.1890 3.2760 3.2760 3.3921 3.3921 4.6113 4.6113 4.7886 4.7886 4.9000 4.9000 5.9388 5.9388 6.0322 6.0322 8.8105 8.8105 9.4970 9.4970 10.3513 10.3513 k =-0.1106 0.2406 0.2648 ( 10724 PWs) bands (ev): -14.4005 -14.4005 -14.1584 -14.1584 -11.6369 -11.6369 -11.2049 -11.2049 -3.3258 -3.3258 -2.7821 -2.7821 -2.0458 -2.0458 -1.6324 -1.6324 -1.3129 -1.3129 -1.1465 -1.1465 1.1115 1.1115 2.1783 2.1783 2.2617 2.2617 3.1842 3.1842 3.3008 3.3008 3.4124 3.4124 4.6114 4.6114 4.7899 4.7899 4.8886 4.8886 5.9498 5.9498 6.0425 6.0425 8.7992 8.7992 9.4407 9.4407 10.3402 10.3402 k =-0.1037 0.2255 0.2482 ( 10718 PWs) bands (ev): -14.4074 -14.4074 -14.1587 -14.1587 -11.6318 -11.6318 -11.2021 -11.2021 -3.3314 -3.3314 -2.7712 -2.7712 -2.0536 -2.0536 -1.6353 -1.6353 -1.3041 -1.3041 -1.1433 -1.1433 1.1118 1.1118 2.1900 2.1900 2.2754 2.2754 3.1795 3.1795 3.3258 3.3258 3.4328 3.4328 4.6112 4.6112 4.7907 4.7907 4.8771 4.8771 5.9607 5.9607 6.0528 6.0528 8.7872 8.7872 9.3840 9.3840 10.3260 10.3260 k =-0.0967 0.2105 0.2317 ( 10714 PWs) bands (ev): -14.4141 -14.4141 -14.1591 -14.1591 -11.6269 -11.6269 -11.1994 -11.1994 -3.3367 -3.3367 -2.7608 -2.7608 -2.0611 -2.0611 -1.6379 -1.6379 -1.2955 -1.2955 -1.1401 -1.1401 1.1121 1.1121 2.2013 2.2013 2.2887 2.2887 3.1750 3.1750 3.3509 3.3509 3.4532 3.4532 4.6107 4.6107 4.7911 4.7911 4.8658 4.8658 5.9713 5.9713 6.0631 6.0631 8.7743 8.7743 9.3277 9.3277 10.3093 10.3093 k =-0.0898 0.1955 0.2151 ( 10704 PWs) bands (ev): -14.4204 -14.4204 -14.1595 -14.1595 -11.6222 -11.6222 -11.1967 -11.1967 -3.3416 -3.3416 -2.7508 -2.7508 -2.0683 -2.0683 -1.6403 -1.6403 -1.2873 -1.2873 -1.1369 -1.1369 1.1122 1.1122 2.2122 2.2122 2.3014 2.3014 3.1707 3.1707 3.3757 3.3757 3.4735 3.4735 4.6099 4.6099 4.7906 4.7906 4.8549 4.8549 5.9817 5.9817 6.0731 6.0731 8.7607 8.7607 9.2722 9.2722 10.2909 10.2909 k =-0.0829 0.1804 0.1986 ( 10704 PWs) bands (ev): -14.4263 -14.4263 -14.1600 -14.1600 -11.6178 -11.6178 -11.1941 -11.1941 -3.3463 -3.3463 -2.7415 -2.7415 -2.0751 -2.0751 -1.6424 -1.6424 -1.2795 -1.2795 -1.1337 -1.1337 1.1122 1.1122 2.2226 2.2226 2.3135 2.3135 3.1666 3.1666 3.4000 3.4000 3.4935 3.4935 4.6089 4.6089 4.7892 4.7892 4.8448 4.8448 5.9917 5.9917 6.0829 6.0829 8.7464 8.7464 9.2182 9.2182 10.2713 10.2713 k =-0.0760 0.1654 0.1820 ( 10706 PWs) bands (ev): -14.4319 -14.4319 -14.1605 -14.1605 -11.6136 -11.6136 -11.1916 -11.1916 -3.3506 -3.3506 -2.7327 -2.7327 -2.0815 -2.0815 -1.6441 -1.6441 -1.2722 -1.2722 -1.1305 -1.1305 1.1121 1.1121 2.2324 2.2324 2.3250 2.3250 3.1627 3.1627 3.4234 3.4234 3.5130 3.5130 4.6076 4.6076 4.7864 4.7864 4.8361 4.8361 6.0012 6.0012 6.0923 6.0923 8.7316 8.7316 9.1663 9.1663 10.2514 10.2514 k =-0.0691 0.1504 0.1655 ( 10709 PWs) bands (ev): -14.4371 -14.4371 -14.1611 -14.1611 -11.6098 -11.6098 -11.1892 -11.1892 -3.3546 -3.3546 -2.7245 -2.7245 -2.0875 -2.0875 -1.6456 -1.6456 -1.2656 -1.2656 -1.1274 -1.1274 1.1120 1.1120 2.2415 2.2415 2.3357 2.3357 3.1591 3.1591 3.4457 3.4457 3.5321 3.5321 4.6063 4.6063 4.7819 4.7819 4.8292 4.8292 6.0102 6.0102 6.1013 6.1013 8.7165 8.7165 9.1170 9.1170 10.2316 10.2316 k =-0.0622 0.1353 0.1489 ( 10709 PWs) bands (ev): -14.4418 -14.4418 -14.1617 -14.1617 -11.6062 -11.6062 -11.1870 -11.1870 -3.3583 -3.3583 -2.7170 -2.7170 -2.0931 -2.0931 -1.6468 -1.6468 -1.2595 -1.2595 -1.1243 -1.1243 1.1118 1.1118 2.2500 2.2500 2.3457 2.3457 3.1557 3.1557 3.4667 3.4667 3.5504 3.5504 4.6047 4.6047 4.7757 4.7757 4.8243 4.8243 6.0186 6.0186 6.1098 6.1098 8.7014 8.7014 9.0708 9.0708 10.2126 10.2126 k =-0.0553 0.1203 0.1324 ( 10717 PWs) bands (ev): -14.4461 -14.4461 -14.1622 -14.1622 -11.6029 -11.6029 -11.1849 -11.1849 -3.3616 -3.3616 -2.7103 -2.7103 -2.0981 -2.0981 -1.6478 -1.6478 -1.2542 -1.2542 -1.1213 -1.1213 1.1116 1.1116 2.2577 2.2577 2.3548 2.3548 3.1526 3.1526 3.4859 3.4859 3.5679 3.5679 4.6031 4.6031 4.7683 4.7683 4.8211 4.8211 6.0262 6.0262 6.1177 6.1177 8.6867 8.6867 9.0283 9.0283 10.1947 10.1947 k =-0.0484 0.1052 0.1158 ( 10697 PWs) bands (ev): -14.4500 -14.4500 -14.1628 -14.1628 -11.6000 -11.6000 -11.1830 -11.1830 -3.3645 -3.3645 -2.7042 -2.7042 -2.1027 -2.1027 -1.6485 -1.6485 -1.2495 -1.2495 -1.1184 -1.1184 1.1114 1.1114 2.2646 2.2646 2.3629 2.3629 3.1498 3.1498 3.5032 3.5032 3.5843 3.5843 4.6015 4.6015 4.7604 4.7604 4.8191 4.8191 6.0332 6.0332 6.1249 6.1249 8.6726 8.6726 8.9898 8.9898 10.1783 10.1783 k =-0.0415 0.0902 0.0993 ( 10689 PWs) bands (ev): -14.4534 -14.4534 -14.1633 -14.1633 -11.5975 -11.5975 -11.1814 -11.1814 -3.3671 -3.3671 -2.6989 -2.6989 -2.1067 -2.1067 -1.6491 -1.6491 -1.2455 -1.2455 -1.1157 -1.1157 1.1112 1.1112 2.2707 2.2707 2.3701 2.3701 3.1473 3.1473 3.5185 3.5185 3.5993 3.5993 4.5998 4.5998 4.7525 4.7525 4.8178 4.8178 6.0393 6.0393 6.1313 6.1313 8.6596 8.6596 8.9557 8.9557 10.1636 10.1636 k =-0.0346 0.0752 0.0827 ( 10699 PWs) bands (ev): -14.4562 -14.4562 -14.1637 -14.1637 -11.5953 -11.5953 -11.1800 -11.1800 -3.3693 -3.3693 -2.6944 -2.6944 -2.1102 -2.1102 -1.6495 -1.6495 -1.2422 -1.2422 -1.1133 -1.1133 1.1110 1.1110 2.2759 2.2759 2.3763 2.3763 3.1452 3.1452 3.5315 3.5315 3.6128 3.6128 4.5983 4.5983 4.7452 4.7452 4.8170 4.8170 6.0445 6.0445 6.1369 6.1369 8.6479 8.6479 8.9263 8.9263 10.1510 10.1510 k =-0.0276 0.0601 0.0662 ( 10707 PWs) bands (ev): -14.4586 -14.4586 -14.1641 -14.1641 -11.5935 -11.5935 -11.1788 -11.1788 -3.3710 -3.3710 -2.6907 -2.6907 -2.1130 -2.1130 -1.6498 -1.6498 -1.2395 -1.2395 -1.1113 -1.1113 1.1108 1.1108 2.2802 2.2802 2.3814 2.3814 3.1435 3.1435 3.5422 3.5422 3.6243 3.6243 4.5969 4.5969 4.7389 4.7389 4.8164 4.8164 6.0489 6.0489 6.1416 6.1416 8.6379 8.6379 8.9019 8.9019 10.1404 10.1404 k =-0.0207 0.0451 0.0496 ( 10713 PWs) bands (ev): -14.4604 -14.4604 -14.1644 -14.1644 -11.5921 -11.5921 -11.1778 -11.1778 -3.3725 -3.3725 -2.6878 -2.6878 -2.1153 -2.1153 -1.6499 -1.6499 -1.2374 -1.2374 -1.1096 -1.1096 1.1106 1.1106 2.2836 2.2836 2.3854 2.3854 3.1421 3.1421 3.5506 3.5506 3.6336 3.6336 4.5957 4.5957 4.7337 4.7337 4.8161 4.8161 6.0523 6.0523 6.1453 6.1453 8.6299 8.6299 8.8827 8.8827 10.1321 10.1321 k =-0.0138 0.0301 0.0331 ( 10717 PWs) bands (ev): -14.4618 -14.4618 -14.1646 -14.1646 -11.5911 -11.5911 -11.1772 -11.1772 -3.3735 -3.3735 -2.6857 -2.6857 -2.1169 -2.1169 -1.6501 -1.6501 -1.2360 -1.2360 -1.1084 -1.1084 1.1105 1.1105 2.2860 2.2860 2.3883 2.3883 3.1411 3.1411 3.5566 3.5566 3.6404 3.6404 4.5948 4.5948 4.7299 4.7299 4.8159 4.8159 6.0547 6.0547 6.1480 6.1480 8.6239 8.6239 8.8688 8.8688 10.1261 10.1261 k =-0.0069 0.0150 0.0165 ( 10701 PWs) bands (ev): -14.4626 -14.4626 -14.1647 -14.1647 -11.5905 -11.5905 -11.1768 -11.1768 -3.3741 -3.3741 -2.6844 -2.6844 -2.1179 -2.1179 -1.6501 -1.6501 -1.2351 -1.2351 -1.1076 -1.1076 1.1104 1.1104 2.2875 2.2875 2.3901 2.3901 3.1405 3.1405 3.5602 3.5602 3.6446 3.6446 4.5942 4.5942 4.7275 4.7275 4.8158 4.8158 6.0562 6.0562 6.1496 6.1496 8.6203 8.6203 8.8605 8.8605 10.1225 10.1225 k = 0.0000 0.0000 0.0000 ( 10681 PWs) bands (ev): -14.4628 -14.4628 -14.1648 -14.1648 -11.5903 -11.5903 -11.1766 -11.1766 -3.3743 -3.3743 -2.6840 -2.6840 -2.1182 -2.1182 -1.6501 -1.6501 -1.2348 -1.2348 -1.1074 -1.1074 1.1104 1.1104 2.2879 2.2879 2.3907 2.3907 3.1403 3.1403 3.5614 3.5614 3.6460 3.6460 4.5940 4.5940 4.7267 4.7267 4.8158 4.8158 6.0567 6.0567 6.1501 6.1501 8.6191 8.6191 8.8577 8.8577 10.1213 10.1213 k = 0.0000 0.0000 0.0000 ( 10681 PWs) bands (ev): -14.4628 -14.4628 -14.1648 -14.1648 -11.5903 -11.5903 -11.1766 -11.1766 -3.3743 -3.3743 -2.6840 -2.6840 -2.1182 -2.1182 -1.6501 -1.6501 -1.2348 -1.2348 -1.1074 -1.1074 1.1104 1.1104 2.2879 2.2879 2.3907 2.3907 3.1403 3.1403 3.5614 3.5614 3.6460 3.6460 4.5940 4.5940 4.7267 4.7267 4.8158 4.8158 6.0567 6.0567 6.1501 6.1501 8.6191 8.6191 8.8577 8.8577 10.1213 10.1213 k = 0.0208 0.0096-0.0000 ( 10697 PWs) bands (ev): -14.4626 -14.4626 -14.1650 -14.1650 -11.5908 -11.5908 -11.1762 -11.1762 -3.3734 -3.3734 -2.6845 -2.6845 -2.1174 -2.1174 -1.6503 -1.6503 -1.2346 -1.2346 -1.1088 -1.1088 1.1103 1.1103 2.2876 2.2876 2.3903 2.3903 3.1403 3.1403 3.5620 3.5620 3.6467 3.6467 4.5940 4.5940 4.7264 4.7264 4.8158 4.8158 6.0565 6.0565 6.1499 6.1499 8.6229 8.6229 8.8568 8.8568 10.1235 10.1235 k = 0.0417 0.0191-0.0000 ( 10717 PWs) bands (ev): -14.4621 -14.4621 -14.1655 -14.1655 -11.5922 -11.5922 -11.1747 -11.1747 -3.3710 -3.3710 -2.6861 -2.6861 -2.1150 -2.1150 -1.6509 -1.6509 -1.2339 -1.2339 -1.1133 -1.1133 1.1100 1.1100 2.2866 2.2866 2.3893 2.3893 3.1405 3.1405 3.5635 3.5635 3.6486 3.6486 4.5940 4.5940 4.7254 4.7254 4.8158 4.8158 6.0560 6.0560 6.1492 6.1492 8.6342 8.6342 8.8543 8.8543 10.1302 10.1302 k = 0.0625 0.0287-0.0000 ( 10717 PWs) bands (ev): -14.4611 -14.4611 -14.1665 -14.1665 -11.5945 -11.5945 -11.1724 -11.1724 -3.3670 -3.3670 -2.6886 -2.6886 -2.1111 -2.1111 -1.6519 -1.6519 -1.2327 -1.2327 -1.1206 -1.1206 1.1093 1.1093 2.2849 2.2849 2.3876 2.3876 3.1411 3.1411 3.5661 3.5661 3.6518 3.6518 4.5939 4.5939 4.7237 4.7237 4.8157 4.8157 6.0552 6.0552 6.1481 6.1481 8.6528 8.6528 8.8501 8.8501 10.1412 10.1412 k = 0.0833 0.0383-0.0000 ( 10717 PWs) bands (ev): -14.4598 -14.4598 -14.1678 -14.1678 -11.5977 -11.5977 -11.1693 -11.1693 -3.3614 -3.3614 -2.6921 -2.6921 -2.1056 -2.1056 -1.6532 -1.6532 -1.2311 -1.2311 -1.1306 -1.1306 1.1080 1.1080 2.2826 2.2826 2.3853 2.3853 3.1424 3.1424 3.5698 3.5698 3.6561 3.6561 4.5938 4.5938 4.7211 4.7211 4.8157 4.8157 6.0540 6.0540 6.1465 6.1465 8.6786 8.6786 8.8444 8.8444 10.1563 10.1563 k = 0.1042 0.0479-0.0000 ( 10717 PWs) bands (ev): -14.4581 -14.4581 -14.1694 -14.1694 -11.6016 -11.6016 -11.1654 -11.1654 -3.3544 -3.3544 -2.6966 -2.6966 -2.0986 -2.0986 -1.6548 -1.6548 -1.2291 -1.2291 -1.1432 -1.1432 1.1058 1.1058 2.2798 2.2798 2.3824 2.3824 3.1447 3.1447 3.5743 3.5743 3.6616 3.6616 4.5936 4.5936 4.7176 4.7176 4.8157 4.8157 6.0525 6.0525 6.1446 6.1446 8.7111 8.7111 8.8374 8.8374 10.1753 10.1753 k = 0.1250 0.0574-0.0000 ( 10737 PWs) bands (ev): -14.4561 -14.4561 -14.1714 -14.1714 -11.6062 -11.6062 -11.1608 -11.1608 -3.3461 -3.3461 -2.7019 -2.7019 -2.0901 -2.0901 -1.6567 -1.6567 -1.2268 -1.2268 -1.1580 -1.1580 1.1023 1.1023 2.2765 2.2765 2.3790 2.3790 3.1485 3.1485 3.5797 3.5797 3.6681 3.6681 4.5935 4.5935 4.7130 4.7130 4.8156 4.8156 6.0507 6.0507 6.1423 6.1423 8.7499 8.7499 8.8292 8.8292 10.1978 10.1978 k = 0.1458 0.0670-0.0000 ( 10737 PWs) bands (ev): -14.4538 -14.4538 -14.1737 -14.1737 -11.6113 -11.6113 -11.1558 -11.1558 -3.3364 -3.3364 -2.7080 -2.7080 -2.0803 -2.0803 -1.6588 -1.6588 -1.2241 -1.2241 -1.1747 -1.1747 1.0974 1.0974 2.2728 2.2728 2.3752 2.3752 3.1542 3.1542 3.5860 3.5860 3.6754 3.6754 4.5933 4.5933 4.7071 4.7071 4.8156 4.8156 6.0487 6.0487 6.1396 6.1396 8.7946 8.7946 8.8202 8.8202 10.2234 10.2234 k = 0.1667 0.0766-0.0000 ( 10733 PWs) bands (ev): -14.4511 -14.4511 -14.1763 -14.1763 -11.6168 -11.6168 -11.1503 -11.1503 -3.3257 -3.3257 -2.7149 -2.7149 -2.0691 -2.0691 -1.6612 -1.6612 -1.2213 -1.2213 -1.1932 -1.1932 1.0906 1.0906 2.2688 2.2688 2.3710 2.3710 3.1622 3.1622 3.5929 3.5929 3.6835 3.6835 4.5931 4.5931 4.6999 4.6999 4.8156 4.8156 6.0465 6.0465 6.1367 6.1367 8.8105 8.8105 8.8445 8.8445 10.2519 10.2519 k = 0.1875 0.0862-0.0000 ( 10721 PWs) bands (ev): -14.4482 -14.4482 -14.1792 -14.1792 -11.6226 -11.6226 -11.1445 -11.1445 -3.3139 -3.3139 -2.7224 -2.7224 -2.0567 -2.0567 -1.6637 -1.6637 -1.2182 -1.2182 -1.2130 -1.2130 1.0819 1.0819 2.2646 2.2646 2.3666 2.3666 3.1728 3.1728 3.6004 3.6004 3.6922 3.6922 4.5928 4.5928 4.6911 4.6911 4.8155 4.8155 6.0440 6.0440 6.1335 6.1335 8.8003 8.8003 8.8990 8.8990 10.2827 10.2827 k = 0.2083 0.0957-0.0000 ( 10733 PWs) bands (ev): -14.4451 -14.4451 -14.1823 -14.1823 -11.6286 -11.6286 -11.1385 -11.1385 -3.3014 -3.3014 -2.7304 -2.7304 -2.0431 -2.0431 -1.6663 -1.6663 -1.2340 -1.2340 -1.2149 -1.2149 1.0712 1.0712 2.2602 2.2602 2.3619 2.3619 3.1861 3.1861 3.6084 3.6084 3.7014 3.7014 4.5926 4.5926 4.6809 4.6809 4.8155 4.8155 6.0415 6.0415 6.1302 6.1302 8.7899 8.7899 8.9575 8.9575 10.3153 10.3153 k = 0.2292 0.1053-0.0000 ( 10729 PWs) bands (ev): -14.4418 -14.4418 -14.1855 -14.1855 -11.6347 -11.6347 -11.1325 -11.1325 -3.2881 -3.2881 -2.7390 -2.7390 -2.0284 -2.0284 -1.6689 -1.6689 -1.2557 -1.2557 -1.2116 -1.2116 1.0584 1.0584 2.2558 2.2558 2.3572 2.3572 3.2024 3.2024 3.6168 3.6168 3.7109 3.7109 4.5923 4.5923 4.6691 4.6691 4.8154 4.8154 6.0388 6.0388 6.1267 6.1267 8.7794 8.7794 9.0192 9.0192 10.3493 10.3493 k = 0.2500 0.1149-0.0000 ( 10728 PWs) bands (ev): -14.4384 -14.4384 -14.1890 -14.1890 -11.6407 -11.6407 -11.1264 -11.1264 -3.2745 -3.2745 -2.7479 -2.7479 -2.0129 -2.0129 -1.6716 -1.6716 -1.2780 -1.2780 -1.2083 -1.2083 1.0438 1.0438 2.2514 2.2514 2.3524 2.3524 3.2213 3.2213 3.6253 3.6253 3.7204 3.7204 4.5921 4.5921 4.6559 4.6559 4.8153 4.8153 6.0360 6.0360 6.1231 6.1231 8.7691 8.7691 9.0834 9.0834 10.3841 10.3841 k = 0.2708 0.1245-0.0000 ( 10744 PWs) bands (ev): -14.4348 -14.4348 -14.1925 -14.1925 -11.6466 -11.6466 -11.1205 -11.1205 -3.2605 -3.2605 -2.7571 -2.7571 -1.9965 -1.9965 -1.6742 -1.6742 -1.3005 -1.3005 -1.2050 -1.2050 1.0276 1.0276 2.2471 2.2471 2.3476 2.3476 3.2428 3.2428 3.6340 3.6340 3.7300 3.7300 4.5918 4.5918 4.6412 4.6412 4.8153 4.8153 6.0333 6.0333 6.1196 6.1196 8.7591 8.7591 9.1494 9.1494 10.4191 10.4191 k = 0.2917 0.1340-0.0000 ( 10740 PWs) bands (ev): -14.4312 -14.4312 -14.1960 -14.1960 -11.6523 -11.6523 -11.1149 -11.1149 -3.2465 -3.2465 -2.7664 -2.7664 -1.9796 -1.9796 -1.6768 -1.6768 -1.3230 -1.3230 -1.2018 -1.2018 1.0103 1.0103 2.2429 2.2429 2.3430 2.3430 3.2663 3.2663 3.6426 3.6426 3.7394 3.7394 4.5916 4.5916 4.6254 4.6254 4.8152 4.8152 6.0306 6.0306 6.1161 6.1161 8.7494 8.7494 9.2166 9.2166 10.4534 10.4534 k = 0.3125 0.1436-0.0000 ( 10728 PWs) bands (ev): -14.4276 -14.4276 -14.1996 -14.1996 -11.6577 -11.6577 -11.1095 -11.1095 -3.2327 -3.2327 -2.7757 -2.7757 -1.9623 -1.9623 -1.6792 -1.6792 -1.3452 -1.3452 -1.1988 -1.1988 0.9923 0.9923 2.2390 2.2390 2.3386 2.3386 3.2913 3.2913 3.6511 3.6511 3.7484 3.7484 4.5913 4.5913 4.6086 4.6086 4.8152 4.8152 6.0280 6.0280 6.1127 6.1127 8.7404 8.7404 9.2841 9.2841 10.4769 10.4769 k = 0.3333 0.1532-0.0000 ( 10732 PWs) bands (ev): -14.4241 -14.4241 -14.2030 -14.2030 -11.6627 -11.6627 -11.1045 -11.1045 -3.2192 -3.2192 -2.7849 -2.7849 -1.9448 -1.9448 -1.6815 -1.6815 -1.3668 -1.3668 -1.1959 -1.1959 0.9742 0.9742 2.2354 2.2354 2.3345 2.3345 3.3171 3.3171 3.6593 3.6593 3.7569 3.7569 4.5909 4.5909 4.5913 4.5913 4.8151 4.8151 6.0255 6.0255 6.1095 6.1095 8.7321 8.7321 9.3513 9.3513 10.4221 10.4221 k = 0.3542 0.1628-0.0000 ( 10740 PWs) bands (ev): -14.4208 -14.4208 -14.2063 -14.2063 -11.6673 -11.6673 -11.0999 -11.0999 -3.2064 -3.2064 -2.7938 -2.7938 -1.9276 -1.9276 -1.6835 -1.6835 -1.3876 -1.3876 -1.1933 -1.1933 0.9565 0.9565 2.2320 2.2320 2.3307 2.3307 3.3430 3.3430 3.6671 3.6671 3.7647 3.7647 4.5736 4.5736 4.5909 4.5909 4.8151 4.8151 6.0231 6.0231 6.1065 6.1065 8.7245 8.7245 9.4174 9.4174 10.3678 10.3679 k = 0.3750 0.1723-0.0000 ( 10748 PWs) bands (ev): -14.4177 -14.4177 -14.2094 -14.2094 -11.6714 -11.6714 -11.0959 -11.0959 -3.1944 -3.1944 -2.8021 -2.8021 -1.9109 -1.9109 -1.6854 -1.6854 -1.4071 -1.4071 -1.1909 -1.1909 0.9397 0.9397 2.2291 2.2291 2.3273 2.3273 3.3680 3.3680 3.6743 3.6743 3.7719 3.7719 4.5564 4.5564 4.5907 4.5907 4.8150 4.8150 6.0210 6.0210 6.1038 6.1038 8.7178 8.7178 9.4818 9.4818 10.3146 10.3146 k = 0.3958 0.1819-0.0000 ( 10756 PWs) bands (ev): -14.4149 -14.4149 -14.2122 -14.2122 -11.6749 -11.6749 -11.0923 -11.0923 -3.1837 -3.1837 -2.8098 -2.8098 -1.8952 -1.8952 -1.6870 -1.6870 -1.4250 -1.4250 -1.1889 -1.1889 0.9245 0.9245 2.2265 2.2265 2.3243 2.3243 3.3912 3.3912 3.6809 3.6809 3.7781 3.7781 4.5402 4.5402 4.5905 4.5905 4.8150 4.8150 6.0192 6.0192 6.1014 6.1014 8.7120 8.7120 9.5434 9.5434 10.2629 10.2629 k = 0.4167 0.1915-0.0000 ( 10756 PWs) bands (ev): -14.4124 -14.4124 -14.2146 -14.2146 -11.6779 -11.6779 -11.0894 -11.0894 -3.1744 -3.1744 -2.8165 -2.8165 -1.8812 -1.8812 -1.6884 -1.6884 -1.4408 -1.4408 -1.1871 -1.1871 0.9113 0.9113 2.2243 2.2243 2.3219 2.3219 3.4118 3.4118 3.6867 3.6867 3.7833 3.7833 4.5256 4.5256 4.5904 4.5904 4.8150 4.8150 6.0176 6.0176 6.0994 6.0994 8.7072 8.7072 9.6013 9.6013 10.2137 10.2137 k = 0.4375 0.2011-0.0000 ( 10780 PWs) bands (ev): -14.4105 -14.4105 -14.2166 -14.2166 -11.6802 -11.6802 -11.0871 -11.0871 -3.1668 -3.1668 -2.8220 -2.8220 -1.8692 -1.8692 -1.6894 -1.6894 -1.4539 -1.4539 -1.1858 -1.1858 0.9005 0.9005 2.2227 2.2227 2.3199 2.3199 3.4289 3.4289 3.6914 3.6914 3.7875 3.7875 4.5133 4.5133 4.5902 4.5902 4.8149 4.8149 6.0164 6.0164 6.0978 6.0978 8.7034 8.7034 9.6534 9.6534 10.1685 10.1685 k = 0.4583 0.2106-0.0000 ( 10792 PWs) bands (ev): -14.4090 -14.4090 -14.2180 -14.2180 -11.6819 -11.6819 -11.0854 -11.0854 -3.1611 -3.1611 -2.8262 -2.8262 -1.8601 -1.8601 -1.6902 -1.6902 -1.4639 -1.4639 -1.1848 -1.1848 0.8926 0.8926 2.2214 2.2214 2.3185 2.3185 3.4416 3.4416 3.6950 3.6950 3.7905 3.7905 4.5039 4.5039 4.5902 4.5902 4.8149 4.8149 6.0154 6.0154 6.0966 6.0966 8.7006 8.7006 9.6970 9.6970 10.1301 10.1301 k = 0.4792 0.2202-0.0000 ( 10780 PWs) bands (ev): -14.4081 -14.4081 -14.2189 -14.2189 -11.6829 -11.6829 -11.0844 -11.0844 -3.1576 -3.1576 -2.8287 -2.8287 -1.8544 -1.8544 -1.6907 -1.6907 -1.4701 -1.4701 -1.1842 -1.1842 0.8877 0.8877 2.2207 2.2207 2.3176 2.3176 3.4495 3.4495 3.6973 3.6973 3.7923 3.7923 4.4981 4.4981 4.5901 4.5901 4.8149 4.8149 6.0149 6.0149 6.0959 6.0959 8.6990 8.6990 9.7272 9.7272 10.1030 10.1030 k = 0.5000 0.2298-0.0000 ( 10780 PWs) bands (ev): -14.4078 -14.4078 -14.2192 -14.2192 -11.6832 -11.6832 -11.0840 -11.0840 -3.1565 -3.1565 -2.8296 -2.8296 -1.8524 -1.8524 -1.6908 -1.6908 -1.4722 -1.4722 -1.1840 -1.1840 0.8860 0.8860 2.2204 2.2204 2.3173 2.3173 3.4522 3.4522 3.6980 3.6980 3.7929 3.7929 4.4961 4.4961 4.5901 4.5901 4.8149 4.8149 6.0147 6.0147 6.0957 6.0957 8.6985 8.6985 9.7382 9.7382 10.0930 10.0930 k = 0.5000 0.2298-0.0000 ( 10780 PWs) bands (ev): -14.4078 -14.4078 -14.2192 -14.2192 -11.6832 -11.6832 -11.0840 -11.0840 -3.1565 -3.1565 -2.8296 -2.8296 -1.8524 -1.8524 -1.6908 -1.6908 -1.4722 -1.4722 -1.1840 -1.1840 0.8860 0.8860 2.2204 2.2204 2.3173 2.3173 3.4522 3.4522 3.6980 3.6980 3.7929 3.7929 4.4961 4.4961 4.5901 4.5901 4.8149 4.8149 6.0147 6.0147 6.0957 6.0957 8.6985 8.6985 9.7382 9.7382 10.0930 10.0930 k = 0.4930 0.2450 0.0167 ( 10784 PWs) bands (ev): -14.4076 -14.4076 -14.2191 -14.2191 -11.6834 -11.6834 -11.0842 -11.0842 -3.1564 -3.1564 -2.8299 -2.8299 -1.8522 -1.8522 -1.6911 -1.6911 -1.4721 -1.4721 -1.1840 -1.1840 0.8863 0.8863 2.2198 2.2198 2.3166 2.3166 3.4521 3.4521 3.6969 3.6969 3.7916 3.7916 4.4965 4.4965 4.5903 4.5903 4.8149 4.8149 6.0142 6.0142 6.0951 6.0951 8.7012 8.7012 9.7418 9.7418 10.0924 10.0924 k = 0.4860 0.2602 0.0335 ( 10780 PWs) bands (ev): -14.4068 -14.4068 -14.2189 -14.2189 -11.6838 -11.6838 -11.0848 -11.0848 -3.1561 -3.1561 -2.8310 -2.8310 -1.8515 -1.8515 -1.6917 -1.6917 -1.4720 -1.4720 -1.1843 -1.1843 0.8869 0.8869 2.2180 2.2180 2.3143 2.3143 3.4518 3.4518 3.6936 3.6936 3.7878 3.7878 4.4979 4.4979 4.5909 4.5909 4.8150 4.8150 6.0126 6.0126 6.0934 6.0934 8.7096 8.7096 9.7524 9.7524 10.0905 10.0905 k = 0.4790 0.2754 0.0502 ( 10766 PWs) bands (ev): -14.4055 -14.4055 -14.2186 -14.2186 -11.6846 -11.6846 -11.0858 -11.0858 -3.1557 -3.1557 -2.8328 -2.8328 -1.8504 -1.8504 -1.6926 -1.6926 -1.4717 -1.4717 -1.1846 -1.1846 0.8880 0.8880 2.2150 2.2150 2.3106 2.3106 3.4513 3.4513 3.6882 3.6882 3.7814 3.7814 4.5001 4.5001 4.5920 4.5920 4.8151 4.8151 6.0099 6.0099 6.0905 6.0905 8.7234 8.7234 9.7700 9.7700 10.0869 10.0869 k = 0.4721 0.2906 0.0669 ( 10768 PWs) bands (ev): -14.4037 -14.4037 -14.2182 -14.2182 -11.6856 -11.6856 -11.0873 -11.0873 -3.1552 -3.1552 -2.8353 -2.8353 -1.8489 -1.8489 -1.6939 -1.6939 -1.4714 -1.4714 -1.1852 -1.1852 0.8896 0.8896 2.2108 2.2108 2.3054 2.3054 3.4505 3.4505 3.6805 3.6805 3.7727 3.7727 4.5029 4.5029 4.5937 4.5937 4.8153 4.8153 6.0063 6.0063 6.0867 6.0867 8.7427 8.7427 9.7941 9.7941 10.0811 10.0811 k = 0.4651 0.3058 0.0837 ( 10768 PWs) bands (ev): -14.4014 -14.4014 -14.2176 -14.2176 -11.6868 -11.6868 -11.0891 -11.0891 -3.1545 -3.1545 -2.8385 -2.8385 -1.8470 -1.8470 -1.6955 -1.6955 -1.4709 -1.4709 -1.1858 -1.1858 0.8915 0.8915 2.2055 2.2055 2.2989 2.2989 3.4495 3.4495 3.6708 3.6708 3.7618 3.7618 4.5062 4.5062 4.5959 4.5959 4.8155 4.8155 6.0016 6.0016 6.0818 6.0818 8.7671 8.7671 9.8243 9.8243 10.0724 10.0724 k = 0.4581 0.3210 0.1004 ( 10762 PWs) bands (ev): -14.3987 -14.3987 -14.2170 -14.2170 -11.6884 -11.6884 -11.0912 -11.0912 -3.1536 -3.1536 -2.8424 -2.8424 -1.8447 -1.8447 -1.6974 -1.6974 -1.4705 -1.4705 -1.1865 -1.1865 0.8939 0.8939 2.1991 2.1991 2.2911 2.2911 3.4482 3.4482 3.6590 3.6590 3.7488 3.7488 4.5098 4.5098 4.5989 4.5989 4.8158 4.8158 5.9960 5.9960 6.0760 6.0760 8.7966 8.7966 9.8601 9.8601 10.0604 10.0604 k = 0.4511 0.3362 0.1171 ( 10750 PWs) bands (ev): -14.3954 -14.3954 -14.2162 -14.2162 -11.6902 -11.6902 -11.0938 -11.0938 -3.1526 -3.1526 -2.8469 -2.8469 -1.8421 -1.8421 -1.6993 -1.6993 -1.4700 -1.4700 -1.1873 -1.1873 0.8967 0.8967 2.1917 2.1917 2.2821 2.2821 3.4467 3.4467 3.6453 3.6453 3.7341 3.7341 4.5133 4.5133 4.6028 4.6028 4.8163 4.8163 5.9896 5.9896 6.0695 6.0695 8.8309 8.8309 9.9007 9.9007 10.0448 10.0448 k = 0.4441 0.3514 0.1339 ( 10750 PWs) bands (ev): -14.3917 -14.3917 -14.2154 -14.2154 -11.6922 -11.6922 -11.0967 -11.0967 -3.1515 -3.1515 -2.8522 -2.8522 -1.8392 -1.8392 -1.7014 -1.7014 -1.4694 -1.4694 -1.1882 -1.1882 0.8998 0.8998 2.1833 2.1833 2.2721 2.2721 3.4447 3.4447 3.6297 3.6297 3.7177 3.7177 4.5167 4.5167 4.6075 4.6075 4.8169 4.8169 5.9824 5.9824 6.0622 6.0622 8.8697 8.8697 9.9452 9.9452 10.0259 10.0259 k = 0.4371 0.3666 0.1506 ( 10748 PWs) bands (ev): -14.3876 -14.3876 -14.2145 -14.2145 -11.6944 -11.6944 -11.0999 -11.0999 -3.1502 -3.1502 -2.8581 -2.8581 -1.8361 -1.8361 -1.7034 -1.7034 -1.4689 -1.4689 -1.1892 -1.1892 0.9034 0.9034 2.1740 2.1740 2.2611 2.2611 3.4423 3.4423 3.6125 3.6125 3.7000 3.7000 4.5196 4.5196 4.6132 4.6132 4.8176 4.8176 5.9745 5.9745 6.0544 6.0544 8.9126 8.9126 9.9919 9.9919 10.0049 10.0049 k = 0.4301 0.3818 0.1673 ( 10756 PWs) bands (ev): -14.3830 -14.3830 -14.2136 -14.2136 -11.6968 -11.6968 -11.1035 -11.1035 -3.1487 -3.1487 -2.8646 -2.8646 -1.8328 -1.8328 -1.7055 -1.7055 -1.4683 -1.4683 -1.1901 -1.1901 0.9073 0.9073 2.1639 2.1639 2.2493 2.2493 3.4394 3.4394 3.5937 3.5937 3.6810 3.6810 4.5220 4.5220 4.6198 4.6198 4.8186 4.8186 5.9660 5.9660 6.0461 6.0461 8.9593 8.9593 9.9792 9.9792 10.0429 10.0429 k = 0.4231 0.3970 0.1841 ( 10746 PWs) bands (ev): -14.3780 -14.3780 -14.2126 -14.2126 -11.6994 -11.6994 -11.1074 -11.1074 -3.1471 -3.1471 -2.8718 -2.8718 -1.8294 -1.8294 -1.7075 -1.7075 -1.4676 -1.4676 -1.1912 -1.1912 0.9115 0.9115 2.1531 2.1531 2.2369 2.2369 3.4359 3.4359 3.5737 3.5737 3.6610 3.6610 4.5239 4.5239 4.6272 4.6272 4.8198 4.8198 5.9569 5.9569 6.0374 6.0374 9.0091 9.0091 9.9531 9.9531 10.0932 10.0932 k = 0.4162 0.4122 0.2008 ( 10736 PWs) bands (ev): -14.3727 -14.3727 -14.2117 -14.2117 -11.7021 -11.7021 -11.1115 -11.1115 -3.1453 -3.1453 -2.8795 -2.8795 -1.8258 -1.8258 -1.7094 -1.7094 -1.4669 -1.4669 -1.1922 -1.1922 0.9160 0.9160 2.1418 2.1418 2.2238 2.2238 3.4316 3.4316 3.5527 3.5527 3.6401 3.6401 4.5252 4.5252 4.6353 4.6353 4.8214 4.8214 5.9475 5.9475 6.0285 6.0285 9.0616 9.0616 9.9257 9.9257 10.1433 10.1433 k = 0.4092 0.4274 0.2175 ( 10724 PWs) bands (ev): -14.3669 -14.3669 -14.2108 -14.2108 -11.7050 -11.7050 -11.1160 -11.1160 -3.1434 -3.1434 -2.8878 -2.8878 -1.8221 -1.8221 -1.7111 -1.7111 -1.4660 -1.4660 -1.1932 -1.1932 0.9208 0.9208 2.1299 2.1299 2.2103 2.2103 3.4262 3.4262 3.5313 3.5313 3.6185 3.6185 4.5260 4.5260 4.6438 4.6438 4.8233 4.8233 5.9377 5.9377 6.0193 6.0193 9.1160 9.1160 9.8974 9.8974 10.1919 10.1919 k = 0.4022 0.4426 0.2343 ( 10722 PWs) bands (ev): -14.3609 -14.3609 -14.2099 -14.2099 -11.7079 -11.7079 -11.1206 -11.1206 -3.1414 -3.1414 -2.8966 -2.8966 -1.8184 -1.8184 -1.7129 -1.7129 -1.4650 -1.4650 -1.1943 -1.1943 0.9259 0.9259 2.1176 2.1176 2.1965 2.1965 3.4193 3.4193 3.5101 3.5101 3.5964 3.5964 4.5264 4.5264 4.6526 4.6526 4.8257 4.8257 5.9278 5.9278 6.0101 6.0101 9.1716 9.1716 9.8687 9.8687 10.2375 10.2375 k = 0.3952 0.4579 0.2510 ( 10730 PWs) bands (ev): -14.3545 -14.3545 -14.2091 -14.2091 -11.7108 -11.7108 -11.1255 -11.1255 -3.1391 -3.1391 -2.9059 -2.9059 -1.8146 -1.8146 -1.7146 -1.7146 -1.4636 -1.4636 -1.1954 -1.1954 0.9313 0.9313 2.1052 2.1052 2.1825 2.1825 3.4102 3.4102 3.4898 3.4898 3.5738 3.5738 4.5265 4.5265 4.6615 4.6615 4.8287 4.8287 5.9177 5.9177 6.0009 6.0009 9.2275 9.2275 9.8398 9.8398 10.2782 10.2782 k = 0.3882 0.4731 0.2677 ( 10714 PWs) bands (ev): -14.3478 -14.3478 -14.2084 -14.2084 -11.7138 -11.7138 -11.1305 -11.1305 -3.1368 -3.1368 -2.9156 -2.9156 -1.8107 -1.8107 -1.7163 -1.7163 -1.4620 -1.4620 -1.1965 -1.1965 0.9369 0.9369 2.0926 2.0926 2.1685 2.1685 3.3980 3.3980 3.4716 3.4716 3.5510 3.5510 4.5264 4.5264 4.6702 4.6702 4.8323 4.8323 5.9076 5.9076 5.9917 5.9917 9.2827 9.2827 9.8106 9.8106 10.3088 10.3088 k = 0.3812 0.4883 0.2845 ( 10706 PWs) bands (ev): -14.3409 -14.3409 -14.2078 -14.2078 -11.7168 -11.7168 -11.1357 -11.1357 -3.1342 -3.1342 -2.9258 -2.9258 -1.8067 -1.8067 -1.7182 -1.7182 -1.4599 -1.4599 -1.1977 -1.1977 0.9427 0.9427 2.0801 2.0801 2.1545 2.1545 3.3822 3.3822 3.4561 3.4561 3.5280 3.5280 4.5261 4.5261 4.6786 4.6786 4.8367 4.8367 5.8976 5.8976 5.9827 5.9827 9.3363 9.3363 9.7813 9.7813 10.3270 10.3270 k = 0.3742 0.5035 0.3012 ( 10698 PWs) bands (ev): -14.3338 -14.3338 -14.2074 -14.2074 -11.7197 -11.7197 -11.1410 -11.1410 -3.1315 -3.1315 -2.9363 -2.9363 -1.8026 -1.8026 -1.7203 -1.7203 -1.4573 -1.4573 -1.1990 -1.1990 0.9486 0.9486 2.0677 2.0677 2.1407 2.1407 3.3629 3.3629 3.4434 3.4434 3.5052 3.5052 4.5257 4.5257 4.6865 4.6865 4.8418 4.8418 5.8878 5.8878 5.9739 5.9739 9.3873 9.3873 9.7516 9.7516 10.3433 10.3434 k = 0.3672 0.5187 0.3179 ( 10706 PWs) bands (ev): -14.3264 -14.3264 -14.2072 -14.2072 -11.7226 -11.7226 -11.1465 -11.1465 -3.1287 -3.1287 -2.9471 -2.9471 -1.7983 -1.7983 -1.7228 -1.7228 -1.4542 -1.4542 -1.2004 -1.2004 0.9548 0.9548 2.0555 2.0555 2.1271 2.1271 3.3410 3.3410 3.4324 3.4324 3.4830 3.4830 4.5253 4.5253 4.6937 4.6937 4.8477 4.8477 5.8782 5.8782 5.9653 5.9653 9.4349 9.4349 9.7215 9.7215 10.3636 10.3636 k = 0.3603 0.5339 0.3347 ( 10718 PWs) bands (ev): -14.3190 -14.3190 -14.2072 -14.2072 -11.7253 -11.7253 -11.1519 -11.1519 -3.1257 -3.1257 -2.9581 -2.9581 -1.7939 -1.7939 -1.7258 -1.7258 -1.4505 -1.4505 -1.2019 -1.2019 0.9610 0.9610 2.0438 2.0438 2.1139 2.1139 3.3177 3.3177 3.4217 3.4217 3.4618 3.4618 4.5250 4.5250 4.7002 4.7002 4.8545 4.8545 5.8689 5.8689 5.9571 5.9571 9.4783 9.4783 9.6907 9.6907 10.3898 10.3898 k = 0.3533 0.5491 0.3514 ( 10708 PWs) bands (ev): -14.3113 -14.3113 -14.2074 -14.2074 -11.7279 -11.7279 -11.1575 -11.1575 -3.1225 -3.1225 -2.9693 -2.9693 -1.7891 -1.7891 -1.7292 -1.7292 -1.4462 -1.4462 -1.2036 -1.2036 0.9674 0.9674 2.0326 2.0326 2.1013 2.1013 3.2936 3.2936 3.4099 3.4099 3.4428 3.4428 4.5248 4.5248 4.7060 4.7060 4.8620 4.8620 5.8600 5.8600 5.9492 5.9492 9.5173 9.5173 9.6590 9.6590 10.4226 10.4226 k = 0.3463 0.5643 0.3681 ( 10726 PWs) bands (ev): -14.3036 -14.3036 -14.2078 -14.2078 -11.7303 -11.7303 -11.1630 -11.1630 -3.1192 -3.1192 -2.9806 -2.9806 -1.7841 -1.7841 -1.7333 -1.7333 -1.4413 -1.4413 -1.2054 -1.2054 0.9739 0.9739 2.0221 2.0221 2.0892 2.0892 3.2694 3.2694 3.3951 3.3951 3.4276 3.4276 4.5247 4.5247 4.7111 4.7111 4.8702 4.8702 5.8515 5.8515 5.9417 5.9417 9.5520 9.5520 9.6263 9.6263 10.4609 10.4609 k = 0.3393 0.5795 0.3849 ( 10722 PWs) bands (ev): -14.2959 -14.2959 -14.2086 -14.2086 -11.7325 -11.7325 -11.1684 -11.1684 -3.1158 -3.1158 -2.9918 -2.9918 -1.7788 -1.7788 -1.7380 -1.7380 -1.4358 -1.4358 -1.2074 -1.2074 0.9804 0.9804 2.0122 2.0122 2.0778 2.0778 3.2454 3.2454 3.3774 3.3774 3.4160 3.4160 4.5249 4.5249 4.7155 4.7155 4.8789 4.8789 5.8435 5.8435 5.9348 5.9348 9.5817 9.5817 9.5936 9.5936 10.4715 10.4715 k = 0.3323 0.5947 0.4016 ( 10714 PWs) bands (ev): -14.2881 -14.2881 -14.2096 -14.2096 -11.7345 -11.7345 -11.1738 -11.1738 -3.1124 -3.1124 -3.0029 -3.0029 -1.7731 -1.7731 -1.7433 -1.7433 -1.4298 -1.4298 -1.2095 -1.2095 0.9870 0.9870 2.0032 2.0032 2.0672 2.0672 3.2219 3.2219 3.3582 3.3582 3.4066 3.4066 4.5253 4.5253 4.7192 4.7192 4.8881 4.8881 5.8361 5.8361 5.9283 5.9283 9.5569 9.5569 9.6113 9.6113 10.4721 10.4721 k = 0.3253 0.6099 0.4183 ( 10740 PWs) bands (ev): -14.2803 -14.2803 -14.2110 -14.2110 -11.7362 -11.7362 -11.1791 -11.1791 -3.1091 -3.1091 -3.0137 -3.0137 -1.7671 -1.7671 -1.7493 -1.7493 -1.4234 -1.4234 -1.2119 -1.2119 0.9936 0.9936 1.9950 1.9950 2.0575 2.0575 3.1992 3.1992 3.3387 3.3387 3.3982 3.3982 4.5260 4.5260 4.7225 4.7225 4.8976 4.8976 5.8292 5.8292 5.9223 5.9223 9.5211 9.5211 9.6368 9.6368 10.4682 10.4682 k = 0.3183 0.6251 0.4351 ( 10736 PWs) bands (ev): -14.2725 -14.2725 -14.2127 -14.2127 -11.7377 -11.7377 -11.1843 -11.1843 -3.1062 -3.1062 -3.0238 -3.0238 -1.7612 -1.7612 -1.7555 -1.7555 -1.4167 -1.4167 -1.2143 -1.2143 1.0001 1.0001 1.9878 1.9878 2.0488 2.0488 3.1775 3.1775 3.3195 3.3195 3.3903 3.3903 4.5270 4.5270 4.7253 4.7253 4.9072 4.9072 5.8229 5.8229 5.9169 5.9169 9.4843 9.4843 9.6611 9.6611 10.4601 10.4601 k = 0.3113 0.6403 0.4518 ( 10742 PWs) bands (ev): -14.2649 -14.2649 -14.2148 -14.2148 -11.7388 -11.7388 -11.1893 -11.1893 -3.1039 -3.1039 -3.0329 -3.0329 -1.7639 -1.7639 -1.7533 -1.7533 -1.4098 -1.4098 -1.2169 -1.2169 1.0067 1.0067 1.9816 1.9816 2.0410 2.0410 3.1568 3.1568 3.3012 3.3012 3.3826 3.3826 4.5283 4.5283 4.7277 4.7277 4.9168 4.9168 5.8173 5.8173 5.9122 5.9122 9.4469 9.4469 9.6848 9.6848 10.4482 10.4482 k = 0.3044 0.6555 0.4685 ( 10742 PWs) bands (ev): -14.2573 -14.2573 -14.2173 -14.2173 -11.7395 -11.7395 -11.1941 -11.1941 -3.1030 -3.1030 -3.0402 -3.0402 -1.7716 -1.7716 -1.7463 -1.7463 -1.4029 -1.4029 -1.2195 -1.2195 1.0131 1.0131 1.9764 1.9764 2.0344 2.0344 3.1375 3.1375 3.2837 3.2837 3.3750 3.3750 4.5300 4.5300 4.7299 4.7299 4.9262 4.9262 5.8123 5.8123 5.9080 5.9080 9.4092 9.4092 9.7085 9.7085 10.4331 10.4331 k = 0.2974 0.6707 0.4853 ( 10744 PWs) bands (ev): -14.2499 -14.2499 -14.2201 -14.2201 -11.7400 -11.7400 -11.1987 -11.1987 -3.1043 -3.1043 -3.0449 -3.0449 -1.7800 -1.7800 -1.7388 -1.7388 -1.3961 -1.3961 -1.2221 -1.2221 1.0195 1.0195 1.9724 1.9724 2.0290 2.0290 3.1195 3.1195 3.2675 3.2675 3.3673 3.3673 4.5320 4.5320 4.7319 4.7319 4.9354 4.9354 5.8080 5.8080 5.9045 5.9045 9.3713 9.3713 9.7328 9.7328 10.4150 10.4150 k = 0.2904 0.6859 0.5020 ( 10740 PWs) bands (ev): -14.2426 -14.2426 -14.2234 -14.2234 -11.7400 -11.7400 -11.2031 -11.2031 -3.1082 -3.1082 -3.0464 -3.0464 -1.7889 -1.7889 -1.7309 -1.7309 -1.3897 -1.3897 -1.2245 -1.2245 1.0258 1.0258 1.9694 1.9694 2.0247 2.0247 3.1031 3.1031 3.2525 3.2525 3.3597 3.3597 4.5343 4.5343 4.7337 4.7337 4.9442 4.9442 5.8045 5.8045 5.9016 5.9016 9.3336 9.3336 9.7580 9.7580 10.3945 10.3945 k = 0.2834 0.7011 0.5187 ( 10748 PWs) bands (ev): -14.2356 -14.2356 -14.2270 -14.2270 -11.7397 -11.7397 -11.2072 -11.2072 -3.1146 -3.1146 -3.0449 -3.0449 -1.7982 -1.7982 -1.7227 -1.7227 -1.3838 -1.3838 -1.2266 -1.2266 1.0320 1.0320 1.9676 1.9676 2.0217 2.0217 3.0882 3.0882 3.2389 3.2389 3.3521 3.3521 4.5370 4.5370 4.7355 4.7355 4.9525 4.9525 5.8016 5.8016 5.8995 5.8995 9.2963 9.2963 9.7843 9.7843 10.3719 10.3719 k = 0.2764 0.7163 0.5355 ( 10748 PWs) bands (ev): -14.2311 -14.2311 -14.2288 -14.2288 -11.7390 -11.7390 -11.2110 -11.2110 -3.1227 -3.1227 -3.0411 -3.0411 -1.8079 -1.8079 -1.7143 -1.7143 -1.3787 -1.3787 -1.2282 -1.2282 1.0380 1.0380 1.9668 1.9668 2.0200 2.0200 3.0751 3.0751 3.2268 3.2268 3.3444 3.3444 4.5400 4.5400 4.7372 4.7372 4.9603 4.9603 5.7995 5.7995 5.8980 5.8980 9.2598 9.2598 9.8119 9.8119 10.3477 10.3477 k = 0.2764 0.7163 0.5355 ( 10748 PWs) bands (ev): -14.2311 -14.2311 -14.2288 -14.2288 -11.7390 -11.7390 -11.2110 -11.2110 -3.1227 -3.1227 -3.0411 -3.0411 -1.8079 -1.8079 -1.7143 -1.7143 -1.3787 -1.3787 -1.2282 -1.2282 1.0380 1.0380 1.9668 1.9668 2.0200 2.0200 3.0751 3.0751 3.2268 3.2268 3.3444 3.3444 4.5400 4.5400 4.7372 4.7372 4.9603 4.9603 5.7995 5.7995 5.8980 5.8980 9.2598 9.2598 9.8119 9.8119 10.3477 10.3477 k = 0.2551 0.7119 0.5403 ( 10739 PWs) bands (ev): -14.2333 -14.2333 -14.2259 -14.2259 -11.7386 -11.7386 -11.2121 -11.2121 -3.1252 -3.1252 -3.0398 -3.0398 -1.8106 -1.8106 -1.7122 -1.7122 -1.3769 -1.3769 -1.2290 -1.2290 1.0404 1.0404 1.9669 1.9669 2.0199 2.0199 3.0713 3.0713 3.2234 3.2234 3.3415 3.3415 4.5411 4.5411 4.7377 4.7377 4.9625 4.9625 5.7991 5.7991 5.8977 5.8977 9.2490 9.2490 9.8211 9.8211 10.3413 10.3413 k = 0.2339 0.7075 0.5452 ( 10739 PWs) bands (ev): -14.2357 -14.2357 -14.2229 -14.2229 -11.7381 -11.7381 -11.2133 -11.2133 -3.1275 -3.1275 -3.0387 -3.0387 -1.8130 -1.8130 -1.7110 -1.7110 -1.3742 -1.3742 -1.2304 -1.2304 1.0441 1.0441 1.9673 1.9673 2.0200 2.0200 3.0671 3.0671 3.2201 3.2201 3.3374 3.3374 4.5423 4.5423 4.7384 4.7384 4.9650 4.9650 5.7989 5.7989 5.8976 5.8976 9.2380 9.2380 9.8322 9.8322 10.3367 10.3367 k = 0.2126 0.7031 0.5500 ( 10727 PWs) bands (ev): -14.2380 -14.2380 -14.2200 -14.2200 -11.7375 -11.7375 -11.2145 -11.2145 -3.1293 -3.1293 -3.0379 -3.0379 -1.8150 -1.8150 -1.7107 -1.7107 -1.3708 -1.3708 -1.2326 -1.2326 1.0489 1.0489 1.9679 1.9679 2.0203 2.0203 3.0626 3.0626 3.2167 3.2167 3.3323 3.3323 4.5437 4.5437 4.7390 4.7390 4.9676 4.9676 5.7989 5.7989 5.8976 5.8976 9.2270 9.2270 9.8449 9.8449 10.3337 10.3337 k = 0.1914 0.6986 0.5549 ( 10724 PWs) bands (ev): -14.2401 -14.2401 -14.2174 -14.2174 -11.7369 -11.7369 -11.2157 -11.2157 -3.1308 -3.1308 -3.0374 -3.0374 -1.8166 -1.8166 -1.7111 -1.7111 -1.3666 -1.3666 -1.2356 -1.2356 1.0547 1.0547 1.9686 1.9686 2.0207 2.0207 3.0579 3.0579 3.2134 3.2134 3.3264 3.3264 4.5451 4.5451 4.7397 4.7397 4.9702 4.9702 5.7991 5.7991 5.8977 5.8977 9.2163 9.2163 9.8590 9.8590 10.3320 10.3320 k = 0.1701 0.6942 0.5598 ( 10727 PWs) bands (ev): -14.2420 -14.2420 -14.2150 -14.2150 -11.7361 -11.7361 -11.2170 -11.2170 -3.1319 -3.1319 -3.0373 -3.0373 -1.8177 -1.8177 -1.7122 -1.7122 -1.3618 -1.3618 -1.2391 -1.2391 1.0611 1.0611 1.9695 1.9695 2.0213 2.0213 3.0531 3.0531 3.2103 3.2103 3.3200 3.3200 4.5465 4.5465 4.7404 4.7404 4.9728 4.9728 5.7994 5.7994 5.8979 5.8979 9.2062 9.2062 9.8742 9.8742 10.3316 10.3316 k = 0.1488 0.6898 0.5646 ( 10726 PWs) bands (ev): -14.2437 -14.2437 -14.2129 -14.2129 -11.7354 -11.7354 -11.2182 -11.2182 -3.1326 -3.1326 -3.0375 -3.0375 -1.8185 -1.8185 -1.7137 -1.7137 -1.3565 -1.3565 -1.2433 -1.2433 1.0679 1.0679 1.9705 1.9705 2.0220 2.0220 3.0483 3.0483 3.2074 3.2074 3.3134 3.3134 4.5478 4.5478 4.7411 4.7411 4.9754 4.9754 5.7998 5.7998 5.8981 5.8981 9.1969 9.1969 9.8899 9.8899 10.3322 10.3322 k = 0.1276 0.6854 0.5695 ( 10730 PWs) bands (ev): -14.2452 -14.2452 -14.2111 -14.2111 -11.7347 -11.7347 -11.2193 -11.2193 -3.1330 -3.1330 -3.0379 -3.0379 -1.8190 -1.8190 -1.7156 -1.7156 -1.3509 -1.3509 -1.2479 -1.2479 1.0746 1.0746 1.9714 1.9714 2.0227 2.0227 3.0437 3.0437 3.2047 3.2047 3.3070 3.3070 4.5490 4.5490 4.7417 4.7417 4.9777 4.9777 5.8003 5.8003 5.8984 5.8984 9.1885 9.1885 9.9056 9.9056 10.3336 10.3336 k = 0.1063 0.6810 0.5744 ( 10732 PWs) bands (ev): -14.2465 -14.2465 -14.2095 -14.2095 -11.7340 -11.7340 -11.2203 -11.2203 -3.1331 -3.1331 -3.0385 -3.0385 -1.8192 -1.8192 -1.7177 -1.7177 -1.3450 -1.3450 -1.2529 -1.2529 1.0811 1.0811 1.9723 1.9723 2.0234 2.0234 3.0394 3.0394 3.2024 3.2024 3.3010 3.3010 4.5501 4.5501 4.7422 4.7422 4.9799 4.9799 5.8008 5.8008 5.8986 5.8986 9.1811 9.1811 9.9206 9.9206 10.3356 10.3356 k = 0.0850 0.6766 0.5792 ( 10728 PWs) bands (ev): -14.2475 -14.2475 -14.2082 -14.2082 -11.7334 -11.7334 -11.2211 -11.2211 -3.1331 -3.1331 -3.0391 -3.0391 -1.8192 -1.8192 -1.7196 -1.7196 -1.3392 -1.3392 -1.2580 -1.2580 1.0869 1.0869 1.9731 1.9731 2.0240 2.0240 3.0356 3.0356 3.2004 3.2004 3.2957 3.2957 4.5510 4.5510 4.7427 4.7427 4.9817 4.9817 5.8012 5.8012 5.8989 5.8989 9.1749 9.1749 9.9342 9.9342 10.3380 10.3380 k = 0.0638 0.6721 0.5841 ( 10733 PWs) bands (ev): -14.2484 -14.2484 -14.2072 -14.2072 -11.7329 -11.7329 -11.2218 -11.2218 -3.1329 -3.1329 -3.0397 -3.0397 -1.8190 -1.8190 -1.7214 -1.7214 -1.3337 -1.3337 -1.2629 -1.2629 1.0917 1.0917 1.9738 1.9738 2.0245 2.0245 3.0324 3.0324 3.1988 3.1988 3.2913 3.2913 4.5517 4.5517 4.7431 4.7431 4.9832 4.9832 5.8016 5.8016 5.8991 5.8991 9.1701 9.1701 9.9457 9.9457 10.3404 10.3404 k = 0.0425 0.6677 0.5890 ( 10731 PWs) bands (ev): -14.2490 -14.2490 -14.2065 -14.2065 -11.7326 -11.7326 -11.2223 -11.2223 -3.1327 -3.1327 -3.0402 -3.0402 -1.8189 -1.8189 -1.7228 -1.7228 -1.3291 -1.3291 -1.2671 -1.2671 1.0954 1.0954 1.9743 1.9743 2.0249 2.0249 3.0300 3.0300 3.1977 3.1977 3.2881 3.2881 4.5522 4.5522 4.7433 4.7433 4.9843 4.9843 5.8019 5.8019 5.8993 5.8993 9.1665 9.1665 9.9544 9.9544 10.3424 10.3424 k = 0.0213 0.6633 0.5938 ( 10727 PWs) bands (ev): -14.2493 -14.2493 -14.2061 -14.2061 -11.7324 -11.7324 -11.2226 -11.2226 -3.1326 -3.1326 -3.0405 -3.0405 -1.8187 -1.8187 -1.7237 -1.7237 -1.3258 -1.3258 -1.2701 -1.2701 1.0977 1.0977 1.9747 1.9747 2.0251 2.0251 3.0286 3.0286 3.1970 3.1970 3.2861 3.2861 4.5525 4.5525 4.7435 4.7435 4.9850 4.9850 5.8021 5.8021 5.8994 5.8994 9.1644 9.1644 9.9599 9.9599 10.3438 10.3438 k = 0.0000 0.6589 0.5987 ( 10730 PWs) bands (ev): -14.2494 -14.2494 -14.2059 -14.2059 -11.7323 -11.7323 -11.2227 -11.2227 -3.1326 -3.1326 -3.0406 -3.0406 -1.8187 -1.8187 -1.7240 -1.7240 -1.3246 -1.3246 -1.2712 -1.2712 1.0984 1.0984 1.9748 1.9748 2.0252 2.0252 3.0280 3.0280 3.1967 3.1967 3.2854 3.2854 4.5526 4.5526 4.7435 4.7435 4.9852 4.9852 5.8022 5.8022 5.8994 5.8994 9.1636 9.1636 9.9617 9.9617 10.3443 10.3443 k = 0.0000 0.6589 0.5987 ( 10730 PWs) bands (ev): -14.2494 -14.2494 -14.2059 -14.2059 -11.7323 -11.7323 -11.2227 -11.2227 -3.1326 -3.1326 -3.0406 -3.0406 -1.8187 -1.8187 -1.7240 -1.7240 -1.3246 -1.3246 -1.2712 -1.2712 1.0984 1.0984 1.9748 1.9748 2.0252 2.0252 3.0280 3.0280 3.1967 3.1967 3.2854 3.2854 4.5526 4.5526 4.7435 4.7435 4.9852 4.9852 5.8022 5.8022 5.8994 5.8994 9.1636 9.1636 9.9617 9.9617 10.3443 10.3443 k = 0.0069 0.6438 0.6153 ( 10726 PWs) bands (ev): -14.2494 -14.2494 -14.2058 -14.2058 -11.7322 -11.7322 -11.2227 -11.2227 -3.1328 -3.1328 -3.0410 -3.0410 -1.8203 -1.8203 -1.7235 -1.7235 -1.3277 -1.3277 -1.2704 -1.2704 1.0983 1.0983 1.9758 1.9758 2.0259 2.0259 3.0297 3.0297 3.1978 3.1978 3.2855 3.2855 4.5532 4.5532 4.7437 4.7437 4.9853 4.9853 5.8028 5.8028 5.8998 5.8998 9.1642 9.1642 9.9594 9.9594 10.3409 10.3409 k = 0.0139 0.6287 0.6319 ( 10728 PWs) bands (ev): -14.2491 -14.2491 -14.2056 -14.2056 -11.7321 -11.7321 -11.2225 -11.2225 -3.1336 -3.1336 -3.0422 -3.0422 -1.8251 -1.8251 -1.7223 -1.7223 -1.3360 -1.3360 -1.2688 -1.2688 1.0979 1.0979 1.9789 1.9789 2.0279 2.0279 3.0345 3.0345 3.2011 3.2011 3.2858 3.2858 4.5551 4.5551 4.7441 4.7441 4.9856 4.9856 5.8046 5.8046 5.9010 5.9010 9.1660 9.1660 9.9526 9.9526 10.3307 10.3307 k = 0.0208 0.6135 0.6486 ( 10728 PWs) bands (ev): -14.2486 -14.2486 -14.2051 -14.2051 -11.7318 -11.7318 -11.2222 -11.2222 -3.1350 -3.1350 -3.0441 -3.0441 -1.8326 -1.8326 -1.7207 -1.7207 -1.3485 -1.3485 -1.2674 -1.2674 1.0972 1.0972 1.9841 1.9841 2.0312 2.0312 3.0424 3.0424 3.2066 3.2066 3.2863 3.2863 4.5581 4.5581 4.7447 4.7447 4.9862 4.9862 5.8077 5.8077 5.9029 5.9029 9.1687 9.1687 9.9410 9.9410 10.3141 10.3141 k = 0.0278 0.5984 0.6652 ( 10736 PWs) bands (ev): -14.2480 -14.2480 -14.2045 -14.2045 -11.7314 -11.7314 -11.2218 -11.2218 -3.1369 -3.1369 -3.0467 -3.0467 -1.8425 -1.8425 -1.7190 -1.7190 -1.3642 -1.3642 -1.2672 -1.2672 1.0963 1.0963 1.9912 1.9912 2.0357 2.0357 3.0533 3.0533 3.2141 3.2141 3.2871 3.2871 4.5623 4.5623 4.7457 4.7457 4.9870 4.9870 5.8119 5.8119 5.9056 5.9056 9.1722 9.1722 9.9246 9.9246 10.2917 10.2917 k = 0.0347 0.5833 0.6818 ( 10744 PWs) bands (ev): -14.2472 -14.2472 -14.2037 -14.2037 -11.7309 -11.7309 -11.2213 -11.2213 -3.1393 -3.1393 -3.0501 -3.0501 -1.8542 -1.8542 -1.7175 -1.7175 -1.3824 -1.3824 -1.2684 -1.2684 1.0951 1.0951 2.0002 2.0002 2.0416 2.0416 3.0669 3.0669 3.2236 3.2236 3.2882 3.2882 4.5675 4.5675 4.7471 4.7471 4.9881 4.9881 5.8172 5.8172 5.9091 5.9091 9.1761 9.1761 9.9032 9.9032 10.2646 10.2646 k = 0.0417 0.5682 0.6985 ( 10738 PWs) bands (ev): -14.2463 -14.2463 -14.2028 -14.2028 -11.7303 -11.7303 -11.2206 -11.2206 -3.1423 -3.1423 -3.0543 -3.0543 -1.8675 -1.8675 -1.7164 -1.7164 -1.4027 -1.4027 -1.2713 -1.2713 1.0937 1.0937 2.0108 2.0108 2.0487 2.0487 3.0830 3.0830 3.2352 3.2352 3.2897 3.2897 4.5737 4.5737 4.7488 4.7488 4.9895 4.9895 5.8237 5.8237 5.9133 5.9133 9.1799 9.1799 9.8767 9.8767 10.2338 10.2338 k = 0.0486 0.5531 0.7151 ( 10746 PWs) bands (ev): -14.2452 -14.2452 -14.2017 -14.2017 -11.7297 -11.7297 -11.2199 -11.2199 -3.1458 -3.1458 -3.0592 -3.0592 -1.8819 -1.8819 -1.7160 -1.7160 -1.4248 -1.4248 -1.2760 -1.2760 1.0921 1.0921 2.0230 2.0230 2.0570 2.0570 3.1011 3.1011 3.2485 3.2485 3.2917 3.2917 4.5808 4.5808 4.7510 4.7510 4.9911 4.9911 5.8311 5.8311 5.9182 5.9182 9.1830 9.1830 9.8451 9.8451 10.2011 10.2011 k = 0.0556 0.5380 0.7317 ( 10748 PWs) bands (ev): -14.2439 -14.2439 -14.2005 -14.2005 -11.7289 -11.7289 -11.2191 -11.2191 -3.1499 -3.1499 -3.0648 -3.0648 -1.8973 -1.8973 -1.7161 -1.7161 -1.4485 -1.4485 -1.2823 -1.2823 1.0904 1.0904 2.0365 2.0365 2.0665 2.0665 3.1208 3.1208 3.2635 3.2635 3.2944 3.2944 4.5886 4.5886 4.7538 4.7538 4.9932 4.9932 5.8396 5.8396 5.9239 5.9239 9.1847 9.1847 9.8085 9.8085 10.1680 10.1680 k = 0.0625 0.5229 0.7483 ( 10750 PWs) bands (ev): -14.2425 -14.2425 -14.1991 -14.1991 -11.7281 -11.7281 -11.2182 -11.2182 -3.1545 -3.1545 -3.0712 -3.0712 -1.9135 -1.9135 -1.7170 -1.7170 -1.4735 -1.4735 -1.2901 -1.2901 1.0885 1.0885 2.0512 2.0512 2.0771 2.0771 3.1416 3.1416 3.2799 3.2799 3.2983 3.2983 4.5970 4.5970 4.7571 4.7571 4.9956 4.9956 5.8488 5.8488 5.9302 5.9302 9.1842 9.1842 9.7671 9.7671 10.1364 10.1364 k = 0.0694 0.5078 0.7650 ( 10750 PWs) bands (ev): -14.2410 -14.2410 -14.1977 -14.1977 -11.7271 -11.7271 -11.2172 -11.2172 -3.1597 -3.1597 -3.0783 -3.0783 -1.9301 -1.9301 -1.7185 -1.7185 -1.4995 -1.4995 -1.2994 -1.2994 1.0865 1.0865 2.0667 2.0667 2.0889 2.0889 3.1627 3.1627 3.2961 3.2961 3.3051 3.3051 4.6056 4.6056 4.7612 4.7612 4.9984 4.9984 5.8589 5.8589 5.9371 5.9371 9.1805 9.1805 9.7213 9.7213 10.1080 10.1080 k = 0.0764 0.4927 0.7816 ( 10756 PWs) bands (ev): -14.2394 -14.2394 -14.1960 -14.1960 -11.7261 -11.7261 -11.2161 -11.2161 -3.1654 -3.1654 -3.0860 -3.0860 -1.9470 -1.9470 -1.7205 -1.7205 -1.5264 -1.5264 -1.3100 -1.3100 1.0844 1.0844 2.0829 2.0829 2.1017 2.1017 3.1830 3.1830 3.3070 3.3070 3.3206 3.3206 4.6144 4.6144 4.7662 4.7662 5.0018 5.0018 5.8697 5.8697 5.9447 5.9447 9.1728 9.1728 9.6716 9.6716 10.0845 10.0845 k = 0.0833 0.4775 0.7982 ( 10762 PWs) bands (ev): -14.2376 -14.2376 -14.1943 -14.1943 -11.7251 -11.7251 -11.2150 -11.2150 -3.1717 -3.1717 -3.0944 -3.0944 -1.9641 -1.9641 -1.7232 -1.7232 -1.5539 -1.5539 -1.3216 -1.3216 1.0823 1.0823 2.0994 2.0994 2.1157 2.1157 3.2016 3.2016 3.3171 3.3171 3.3410 3.3410 4.6230 4.6230 4.7721 4.7721 5.0058 5.0058 5.8811 5.8811 5.9529 5.9529 9.1605 9.1605 9.6185 9.6185 10.0672 10.0672 k = 0.0903 0.4624 0.8149 ( 10756 PWs) bands (ev): -14.2358 -14.2358 -14.1925 -14.1925 -11.7239 -11.7239 -11.2138 -11.2138 -3.1785 -3.1785 -3.1034 -3.1034 -1.9811 -1.9811 -1.7263 -1.7263 -1.5818 -1.5818 -1.3343 -1.3343 1.0802 1.0802 2.1159 2.1159 2.1309 2.1309 3.2172 3.2172 3.3301 3.3301 3.3631 3.3631 4.6313 4.6313 4.7789 4.7789 5.0105 5.0105 5.8930 5.8930 5.9616 5.9616 9.1432 9.1432 9.5624 9.5624 10.0571 10.0571 k = 0.0972 0.4473 0.8315 ( 10754 PWs) bands (ev): -14.2339 -14.2339 -14.1907 -14.1907 -11.7228 -11.7228 -11.2125 -11.2125 -3.1857 -3.1857 -3.1130 -3.1130 -1.9979 -1.9979 -1.7299 -1.7299 -1.6098 -1.6098 -1.3477 -1.3477 1.0780 1.0780 2.1322 2.1322 2.1471 2.1471 3.2294 3.2294 3.3466 3.3466 3.3864 3.3864 4.6390 4.6390 4.7868 4.7868 5.0160 5.0160 5.9054 5.9054 5.9708 5.9708 9.1208 9.1208 9.5041 9.5041 10.0545 10.0545 k = 0.1042 0.4322 0.8481 ( 10754 PWs) bands (ev): -14.2319 -14.2319 -14.1887 -14.1887 -11.7216 -11.7216 -11.2112 -11.2112 -3.1934 -3.1934 -3.1231 -3.1231 -2.0143 -2.0143 -1.7338 -1.7338 -1.6379 -1.6379 -1.3617 -1.3617 1.0758 1.0758 2.1483 2.1483 2.1642 2.1642 3.2382 3.2382 3.3662 3.3662 3.4107 3.4107 4.6460 4.6460 4.7955 4.7955 5.0224 5.0224 5.9180 5.9180 5.9804 5.9804 9.0938 9.0938 9.4439 9.4439 10.0596 10.0596 k = 0.1111 0.4171 0.8648 ( 10746 PWs) bands (ev): -14.2299 -14.2299 -14.1868 -14.1868 -11.7203 -11.7203 -11.2099 -11.2099 -3.2015 -3.2015 -3.1337 -3.1337 -2.0302 -2.0302 -1.7381 -1.7381 -1.6657 -1.6657 -1.3762 -1.3762 1.0737 1.0737 2.1641 2.1641 2.1818 2.1818 3.2443 3.2443 3.3879 3.3879 3.4359 3.4359 4.6522 4.6522 4.8050 4.8050 5.0300 5.0300 5.9309 5.9309 5.9903 5.9903 9.0628 9.0628 9.3826 9.3826 10.0718 10.0718 k = 0.1181 0.4020 0.8814 ( 10748 PWs) bands (ev): -14.2278 -14.2278 -14.1847 -14.1847 -11.7191 -11.7191 -11.2085 -11.2085 -3.2100 -3.2100 -3.1447 -3.1447 -2.0455 -2.0455 -1.7429 -1.7429 -1.6928 -1.6928 -1.3910 -1.3910 1.0717 1.0717 2.1799 2.1799 2.1995 2.1995 3.2485 3.2485 3.4108 3.4108 3.4617 3.4617 4.6576 4.6576 4.8148 4.8148 5.0388 5.0388 5.9438 5.9438 6.0005 6.0005 9.0285 9.0285 9.3205 9.3205 10.0905 10.0905 k = 0.1250 0.3869 0.8980 ( 10754 PWs) bands (ev): -14.2258 -14.2258 -14.1827 -14.1827 -11.7178 -11.7178 -11.2072 -11.2072 -3.2187 -3.2187 -3.1560 -3.1560 -2.0601 -2.0601 -1.7488 -1.7488 -1.7185 -1.7185 -1.4059 -1.4059 1.0697 1.0697 2.1954 2.1954 2.2171 2.2171 3.2514 3.2514 3.4341 3.4341 3.4879 3.4879 4.6623 4.6623 4.8249 4.8249 5.0489 5.0489 5.9569 5.9569 6.0109 6.0109 8.9920 8.9920 9.2583 9.2583 10.1149 10.1149 k = 0.1319 0.3718 0.9146 ( 10750 PWs) bands (ev): -14.2237 -14.2237 -14.1807 -14.1807 -11.7165 -11.7165 -11.2058 -11.2058 -3.2277 -3.2277 -3.1675 -3.1675 -2.0738 -2.0738 -1.7594 -1.7594 -1.7389 -1.7389 -1.4208 -1.4208 1.0678 1.0678 2.2108 2.2108 2.2345 2.2345 3.2533 3.2533 3.4574 3.4574 3.5143 3.5143 4.6662 4.6662 4.8348 4.8348 5.0605 5.0605 5.9698 5.9698 6.0214 6.0214 8.9541 8.9541 9.1963 9.1963 10.1440 10.1440 k = 0.1389 0.3567 0.9313 ( 10752 PWs) bands (ev): -14.2216 -14.2216 -14.1787 -14.1787 -11.7153 -11.7153 -11.2045 -11.2045 -3.2368 -3.2368 -3.1792 -3.1792 -2.0866 -2.0866 -1.7794 -1.7794 -1.7490 -1.7490 -1.4356 -1.4356 1.0660 1.0660 2.2259 2.2259 2.2515 2.2515 3.2545 3.2545 3.4802 3.4802 3.5405 3.5405 4.6696 4.6696 4.8442 4.8442 5.0736 5.0736 5.9826 5.9826 6.0319 6.0319 8.9156 8.9156 9.1350 9.1350 10.1771 10.1771 k = 0.1458 0.3416 0.9479 ( 10756 PWs) bands (ev): -14.2196 -14.2196 -14.1767 -14.1767 -11.7140 -11.7140 -11.2031 -11.2031 -3.2460 -3.2460 -3.1909 -3.1909 -2.0985 -2.0985 -1.8031 -1.8031 -1.7546 -1.7546 -1.4501 -1.4501 1.0643 1.0643 2.2406 2.2406 2.2679 2.2679 3.2553 3.2553 3.5023 3.5023 3.5663 3.5663 4.6725 4.6725 4.8530 4.8530 5.0881 5.0881 5.9952 5.9952 6.0423 6.0423 8.8772 8.8772 9.0749 9.0749 10.2133 10.2133 k = 0.1528 0.3264 0.9645 ( 10752 PWs) bands (ev): -14.2176 -14.2176 -14.1747 -14.1747 -11.7128 -11.7128 -11.2018 -11.2018 -3.2552 -3.2552 -3.2026 -3.2026 -2.1093 -2.1093 -1.8268 -1.8268 -1.7591 -1.7591 -1.4642 -1.4642 1.0627 1.0627 2.2549 2.2549 2.2836 2.2836 3.2556 3.2556 3.5236 3.5236 3.5914 3.5914 4.6749 4.6749 4.8609 4.8609 5.1038 5.1038 6.0074 6.0074 6.0526 6.0526 8.8395 8.8395 9.0164 9.0164 10.2519 10.2519 k = 0.1597 0.3113 0.9812 ( 10750 PWs) bands (ev): -14.2157 -14.2157 -14.1728 -14.1728 -11.7116 -11.7116 -11.2006 -11.2006 -3.2642 -3.2642 -3.2141 -3.2141 -2.1192 -2.1192 -1.8499 -1.8499 -1.7630 -1.7630 -1.4778 -1.4778 1.0612 1.0612 2.2685 2.2685 2.2986 2.2986 3.2557 3.2557 3.5440 3.5440 3.6156 3.6156 4.6770 4.6770 4.8680 4.8680 5.1205 5.1205 6.0193 6.0193 6.0626 6.0626 8.8029 8.8029 8.9598 8.9598 10.2921 10.2921 k = 0.1667 0.2962 0.9978 ( 10742 PWs) bands (ev): -14.2138 -14.2138 -14.1710 -14.1710 -11.7105 -11.7105 -11.1993 -11.1993 -3.2731 -3.2731 -3.2253 -3.2253 -2.1279 -2.1279 -1.8719 -1.8719 -1.7665 -1.7665 -1.4908 -1.4908 1.0598 1.0598 2.2815 2.2815 2.3129 2.3129 3.2555 3.2555 3.5633 3.5633 3.6386 3.6386 4.6787 4.6787 4.8742 4.8742 5.1380 5.1380 6.0307 6.0307 6.0722 6.0722 8.7680 8.7680 8.9056 8.9056 10.3334 10.3334 k = 0.1736 0.2811 1.0144 ( 10740 PWs) bands (ev): -14.2120 -14.2120 -14.1693 -14.1693 -11.7094 -11.7094 -11.1982 -11.1982 -3.2816 -3.2816 -3.2361 -3.2361 -2.1357 -2.1357 -1.8928 -1.8928 -1.7697 -1.7697 -1.5032 -1.5032 1.0586 1.0586 2.2937 2.2937 2.3263 2.3263 3.2552 3.2552 3.5814 3.5814 3.6603 3.6603 4.6802 4.6802 4.8796 4.8796 5.1560 5.1560 6.0415 6.0415 6.0814 6.0814 8.7350 8.7350 8.8541 8.8541 10.3749 10.3749 k = 0.1806 0.2660 1.0311 ( 10746 PWs) bands (ev): -14.2104 -14.2104 -14.1676 -14.1676 -11.7084 -11.7084 -11.1971 -11.1971 -3.2898 -3.2898 -3.2464 -3.2464 -2.1424 -2.1424 -1.9125 -1.9125 -1.7726 -1.7726 -1.5148 -1.5148 1.0574 1.0574 2.3051 2.3051 2.3387 2.3387 3.2548 3.2548 3.5983 3.5983 3.6806 3.6806 4.6815 4.6815 4.8842 4.8842 5.1739 5.1739 6.0517 6.0517 6.0901 6.0901 8.7041 8.7041 8.8056 8.8056 10.4162 10.4162 k = 0.1875 0.2509 1.0477 ( 10740 PWs) bands (ev): -14.2088 -14.2088 -14.1661 -14.1661 -11.7075 -11.7075 -11.1961 -11.1961 -3.2974 -3.2974 -3.2562 -3.2562 -2.1481 -2.1481 -1.9307 -1.9307 -1.7751 -1.7751 -1.5255 -1.5255 1.0564 1.0564 2.3155 2.3155 2.3502 2.3502 3.2543 3.2543 3.6139 3.6139 3.6993 3.6993 4.6826 4.6826 4.8881 4.8881 5.1916 5.1916 6.0612 6.0612 6.0981 6.0981 8.6757 8.6757 8.7606 8.7606 10.4565 10.4565 k = 0.1944 0.2358 1.0643 ( 10730 PWs) bands (ev): -14.2074 -14.2074 -14.1647 -14.1647 -11.7066 -11.7066 -11.1952 -11.1952 -3.3046 -3.3046 -3.2652 -3.2652 -2.1528 -2.1528 -1.9475 -1.9475 -1.7773 -1.7773 -1.5353 -1.5353 1.0555 1.0555 2.3250 2.3250 2.3606 2.3606 3.2537 3.2537 3.6280 3.6280 3.7162 3.7162 4.6836 4.6836 4.8914 4.8914 5.2085 5.2085 6.0699 6.0699 6.1056 6.1056 8.6497 8.6497 8.7194 8.7194 10.4951 10.4951 k = 0.2014 0.2207 1.0809 ( 10732 PWs) bands (ev): -14.2061 -14.2061 -14.1635 -14.1635 -11.7058 -11.7058 -11.1943 -11.1943 -3.3110 -3.3110 -3.2734 -3.2734 -2.1567 -2.1567 -1.9628 -1.9628 -1.7793 -1.7793 -1.5441 -1.5441 1.0547 1.0547 2.3334 2.3334 2.3700 2.3700 3.2531 3.2531 3.6406 3.6406 3.7314 3.7314 4.6844 4.6844 4.8941 4.8941 5.2245 5.2245 6.0778 6.0778 6.1123 6.1123 8.6265 8.6265 8.6823 8.6823 10.5313 10.5313 k = 0.2083 0.2056 1.0976 ( 10736 PWs) bands (ev): -14.2050 -14.2050 -14.1624 -14.1624 -11.7051 -11.7051 -11.1936 -11.1936 -3.3168 -3.3168 -3.2807 -3.2807 -2.1597 -2.1597 -1.9763 -1.9763 -1.7809 -1.7809 -1.5519 -1.5519 1.0540 1.0540 2.3408 2.3408 2.3782 2.3782 3.2525 3.2525 3.6517 3.6517 3.7447 3.7447 4.6850 4.6850 4.8964 4.8964 5.2390 5.2390 6.0848 6.0848 6.1182 6.1182 8.6059 8.6059 8.6497 8.6497 10.5646 10.5646 k = 0.2153 0.1904 1.1142 ( 10738 PWs) bands (ev): -14.2040 -14.2040 -14.1614 -14.1614 -11.7046 -11.7046 -11.1930 -11.1930 -3.3218 -3.3218 -3.2871 -3.2871 -2.1620 -2.1620 -1.9881 -1.9881 -1.7822 -1.7822 -1.5585 -1.5585 1.0534 1.0534 2.3471 2.3471 2.3853 2.3853 3.2520 3.2520 3.6612 3.6612 3.7560 3.7560 4.6856 4.6856 4.8982 4.8982 5.2519 5.2519 6.0908 6.0908 6.1233 6.1233 8.5880 8.5880 8.6219 8.6219 10.5941 10.5941 k = 0.2222 0.1753 1.1308 ( 10732 PWs) bands (ev): -14.2032 -14.2032 -14.1606 -14.1606 -11.7041 -11.7041 -11.1924 -11.1924 -3.3259 -3.3259 -3.2924 -3.2924 -2.1636 -2.1636 -1.9980 -1.9980 -1.7833 -1.7833 -1.5641 -1.5641 1.0529 1.0529 2.3522 2.3522 2.3911 2.3911 3.2515 3.2515 3.6690 3.6690 3.7654 3.7654 4.6860 4.6860 4.8996 4.8996 5.2628 5.2628 6.0958 6.0958 6.1275 6.1275 8.5728 8.5728 8.5994 8.5994 10.6192 10.6192 k = 0.2292 0.1602 1.1475 ( 10730 PWs) bands (ev): -14.2026 -14.2026 -14.1600 -14.1600 -11.7037 -11.7037 -11.1920 -11.1920 -3.3292 -3.3292 -3.2966 -3.2966 -2.1648 -2.1648 -2.0058 -2.0058 -1.7841 -1.7841 -1.5684 -1.5684 1.0526 1.0526 2.3563 2.3563 2.3957 2.3957 3.2511 3.2511 3.6751 3.6751 3.7727 3.7727 4.6864 4.6864 4.9007 4.9007 5.2716 5.2716 6.0997 6.0997 6.1308 6.1308 8.5602 8.5602 8.5823 8.5823 10.6394 10.6394 k = 0.2361 0.1451 1.1641 ( 10734 PWs) bands (ev): -14.2021 -14.2021 -14.1596 -14.1596 -11.7034 -11.7034 -11.1917 -11.1917 -3.3315 -3.3315 -3.2996 -3.2996 -2.1655 -2.1655 -2.0115 -2.0115 -1.7847 -1.7847 -1.5715 -1.5715 1.0523 1.0523 2.3591 2.3591 2.3990 2.3990 3.2508 3.2508 3.6795 3.6795 3.7779 3.7779 4.6866 4.6866 4.9014 4.9014 5.2780 5.2780 6.1025 6.1025 6.1332 6.1332 8.5506 8.5506 8.5706 8.5706 10.6542 10.6542 k = 0.2431 0.1300 1.1807 ( 10740 PWs) bands (ev): -14.2019 -14.2019 -14.1593 -14.1593 -11.7032 -11.7032 -11.1915 -11.1915 -3.3330 -3.3330 -3.3014 -3.3014 -2.1659 -2.1659 -2.0150 -2.0150 -1.7850 -1.7850 -1.5734 -1.5734 1.0521 1.0521 2.3609 2.3609 2.4010 2.4010 3.2506 3.2506 3.6821 3.6821 3.7811 3.7811 4.6867 4.6867 4.9019 4.9019 5.2819 5.2819 6.1042 6.1042 6.1346 6.1346 8.5444 8.5444 8.5639 8.5639 10.6632 10.6632 k = 0.2500 0.1149 1.1974 ( 10744 PWs) bands (ev): -14.2018 -14.2018 -14.1592 -14.1592 -11.7032 -11.7032 -11.1915 -11.1915 -3.3334 -3.3334 -3.3020 -3.3020 -2.1660 -2.1660 -2.0162 -2.0162 -1.7851 -1.7851 -1.5740 -1.5740 1.0521 1.0521 2.3615 2.3615 2.4016 2.4016 3.2506 3.2506 3.6830 3.6830 3.7821 3.7821 4.6868 4.6868 4.9020 4.9020 5.2832 5.2832 6.1048 6.1048 6.1351 6.1351 8.5423 8.5423 8.5617 8.5617 10.6662 10.6662 k = 0.2500 0.1149 1.1974 ( 10744 PWs) bands (ev): -14.2018 -14.2018 -14.1592 -14.1592 -11.7032 -11.7032 -11.1915 -11.1915 -3.3334 -3.3334 -3.3020 -3.3020 -2.1660 -2.1660 -2.0162 -2.0162 -1.7851 -1.7851 -1.5740 -1.5740 1.0521 1.0521 2.3615 2.3615 2.4016 2.4016 3.2506 3.2506 3.6830 3.6830 3.7821 3.7821 4.6868 4.6868 4.9020 4.9020 5.2832 5.2832 6.1048 6.1048 6.1351 6.1351 8.5423 8.5423 8.5617 8.5617 10.6662 10.6662 k = 0.2692 0.1237 1.1876 ( 10740 PWs) bands (ev): -14.2018 -14.2018 -14.1592 -14.1592 -11.7032 -11.7032 -11.1915 -11.1915 -3.3334 -3.3334 -3.3019 -3.3019 -2.1658 -2.1658 -2.0167 -2.0167 -1.7848 -1.7848 -1.5734 -1.5734 1.0514 1.0514 2.3612 2.3612 2.4017 2.4017 3.2512 3.2512 3.6822 3.6822 3.7827 3.7827 4.6867 4.6867 4.9020 4.9020 5.2829 5.2829 6.1044 6.1044 6.1353 6.1353 8.4958 8.4958 8.6126 8.6126 10.6452 10.6452 k = 0.2885 0.1326 1.1779 ( 10740 PWs) bands (ev): -14.2018 -14.2018 -14.1593 -14.1593 -11.7032 -11.7032 -11.1915 -11.1915 -3.3333 -3.3333 -3.3015 -3.3015 -2.1650 -2.1650 -2.0183 -2.0183 -1.7840 -1.7840 -1.5716 -1.5716 1.0495 1.0495 2.3604 2.3604 2.4021 2.4021 3.2532 3.2532 3.6799 3.6799 3.7842 3.7842 4.6864 4.6864 4.9018 4.9018 5.2820 5.2820 6.1031 6.1031 6.1360 6.1360 8.4450 8.4450 8.6764 8.6764 10.5995 10.5995 k = 0.3077 0.1414 1.1682 ( 10748 PWs) bands (ev): -14.2019 -14.2019 -14.1594 -14.1594 -11.7033 -11.7033 -11.1915 -11.1915 -3.3331 -3.3331 -3.3010 -3.3010 -2.1638 -2.1638 -2.0208 -2.0208 -1.7826 -1.7826 -1.5688 -1.5688 1.0464 1.0464 2.3593 2.3593 2.4026 2.4026 3.2562 3.2562 3.6761 3.6761 3.7866 3.7866 4.6860 4.6860 4.9015 4.9015 5.2805 5.2805 6.1013 6.1013 6.1369 6.1369 8.3983 8.3983 8.7446 8.7446 10.5467 10.5467 k = 0.3269 0.1502 1.1584 ( 10754 PWs) bands (ev): -14.2020 -14.2020 -14.1595 -14.1595 -11.7035 -11.7035 -11.1915 -11.1915 -3.3327 -3.3327 -3.3003 -3.3003 -2.1621 -2.1621 -2.0238 -2.0238 -1.7809 -1.7809 -1.5652 -1.5652 1.0424 1.0424 2.3579 2.3579 2.4031 2.4031 3.2603 3.2603 3.6711 3.6711 3.7897 3.7897 4.6854 4.6854 4.9011 4.9011 5.2785 5.2785 6.0991 6.0991 6.1378 6.1378 8.3562 8.3562 8.8164 8.8164 10.4929 10.4929 k = 0.3462 0.1591 1.1487 ( 10748 PWs) bands (ev): -14.2020 -14.2020 -14.1597 -14.1597 -11.7037 -11.7037 -11.1915 -11.1915 -3.3320 -3.3320 -3.2995 -3.2995 -2.1601 -2.1601 -2.0270 -2.0270 -1.7788 -1.7788 -1.5609 -1.5609 1.0375 1.0375 2.3563 2.3563 2.4035 2.4035 3.2652 3.2652 3.6651 3.6651 3.7931 3.7931 4.6847 4.6847 4.9006 4.9006 5.2759 5.2759 6.0967 6.0967 6.1386 6.1386 8.3187 8.3187 8.8913 8.8913 10.4391 10.4391 k = 0.3654 0.1679 1.1390 ( 10751 PWs) bands (ev): -14.2020 -14.2020 -14.1601 -14.1601 -11.7039 -11.7039 -11.1915 -11.1915 -3.3311 -3.3311 -3.2987 -3.2987 -2.1579 -2.1579 -2.0302 -2.0302 -1.7765 -1.7765 -1.5564 -1.5564 1.0322 1.0322 2.3547 2.3547 2.4037 2.4037 3.2705 3.2705 3.6582 3.6582 3.7967 3.7967 4.6839 4.6839 4.9001 4.9001 5.2729 5.2729 6.0943 6.0943 6.1390 6.1390 8.2861 8.2861 8.9686 8.9686 10.3837 10.3837 k = 0.3846 0.1768 1.1293 ( 10745 PWs) bands (ev): -14.2020 -14.2020 -14.1605 -14.1605 -11.7042 -11.7042 -11.1914 -11.1914 -3.3300 -3.3300 -3.2977 -3.2977 -2.1556 -2.1556 -2.0329 -2.0329 -1.7741 -1.7741 -1.5517 -1.5517 1.0266 1.0266 2.3530 2.3530 2.4035 2.4035 3.2761 3.2761 3.6508 3.6508 3.8002 3.8002 4.6831 4.6831 4.8995 4.8995 5.2693 5.2693 6.0919 6.0919 6.1389 6.1389 8.2583 8.2583 9.0473 9.0473 10.3228 10.3228 k = 0.4038 0.1856 1.1195 ( 10742 PWs) bands (ev): -14.2020 -14.2020 -14.1610 -14.1610 -11.7045 -11.7045 -11.1914 -11.1914 -3.3285 -3.3285 -3.2968 -3.2968 -2.1534 -2.1534 -2.0348 -2.0348 -1.7717 -1.7717 -1.5473 -1.5473 1.0212 1.0212 2.3515 2.3515 2.4030 2.4030 3.2815 3.2815 3.6429 3.6429 3.8033 3.8033 4.6824 4.6824 4.8989 4.8989 5.2653 5.2653 6.0897 6.0897 6.1384 6.1384 8.2356 8.2356 9.1258 9.1258 10.2541 10.2541 k = 0.4231 0.1944 1.1098 ( 10745 PWs) bands (ev): -14.2019 -14.2019 -14.1616 -14.1616 -11.7048 -11.7048 -11.1914 -11.1914 -3.3267 -3.3267 -3.2957 -3.2957 -2.1514 -2.1514 -2.0355 -2.0355 -1.7693 -1.7693 -1.5432 -1.5432 1.0162 1.0162 2.3500 2.3500 2.4021 2.4021 3.2866 3.2866 3.6348 3.6348 3.8060 3.8060 4.6817 4.6817 4.8982 4.8982 5.2609 5.2609 6.0877 6.0877 6.1374 6.1374 8.2180 8.2180 9.2022 9.2022 10.1824 10.1824 k = 0.4423 0.2033 1.1001 ( 10750 PWs) bands (ev): -14.2018 -14.2018 -14.1623 -14.1623 -11.7052 -11.7052 -11.1913 -11.1913 -3.3245 -3.3245 -3.2946 -3.2946 -2.1498 -2.1498 -2.0347 -2.0347 -1.7670 -1.7670 -1.5398 -1.5398 1.0119 1.0119 2.3486 2.3486 2.4006 2.4006 3.2911 3.2911 3.6265 3.6265 3.8079 3.8079 4.6811 4.6811 4.8975 4.8975 5.2561 5.2561 6.0859 6.0859 6.1358 6.1358 8.2055 8.2055 9.2730 9.2730 10.1156 10.1156 k = 0.4615 0.2121 1.0904 ( 10745 PWs) bands (ev): -14.2016 -14.2016 -14.1631 -14.1631 -11.7056 -11.7056 -11.1913 -11.1913 -3.3220 -3.3220 -3.2935 -3.2935 -2.1486 -2.1486 -2.0323 -2.0323 -1.7649 -1.7649 -1.5370 -1.5370 1.0086 1.0086 2.3474 2.3474 2.3986 2.3986 3.2946 3.2946 3.6182 3.6182 3.8091 3.8091 4.6807 4.6807 4.8969 4.8969 5.2510 5.2510 6.0844 6.0844 6.1337 6.1337 8.1982 8.1982 9.3334 9.3334 10.0613 10.0613 k = 0.4808 0.2209 1.0806 ( 10746 PWs) bands (ev): -14.2015 -14.2015 -14.1639 -14.1639 -11.7061 -11.7061 -11.1913 -11.1913 -3.3192 -3.3192 -3.2923 -3.2923 -2.1479 -2.1479 -2.0282 -2.0282 -1.7630 -1.7630 -1.5351 -1.5351 1.0064 1.0064 2.3463 2.3463 2.3960 2.3960 3.2972 3.2972 3.6100 3.6100 3.8095 3.8095 4.6804 4.6804 4.8963 4.8963 5.2456 5.2456 6.0831 6.0831 6.1310 6.1310 8.1961 8.1961 9.3764 9.3764 10.0268 10.0268 k = 0.5000 0.2298 1.0709 ( 10748 PWs) bands (ev): -14.2013 -14.2013 -14.1649 -14.1649 -11.7065 -11.7065 -11.1913 -11.1913 -3.3161 -3.3161 -3.2910 -3.2910 -2.1477 -2.1477 -2.0225 -2.0225 -1.7615 -1.7615 -1.5339 -1.5339 1.0054 1.0054 2.3453 2.3453 2.3928 2.3928 3.2985 3.2985 3.6020 3.6020 3.8089 3.8089 4.6803 4.6803 4.8957 4.8957 5.2400 5.2400 6.0820 6.0820 6.1278 6.1278 8.1993 8.1993 9.3955 9.3955 10.0185 10.0185 k = 0.5000 0.2298 1.0709 ( 10748 PWs) bands (ev): -14.2013 -14.2013 -14.1649 -14.1649 -11.7065 -11.7065 -11.1913 -11.1913 -3.3161 -3.3161 -3.2910 -3.2910 -2.1477 -2.1477 -2.0225 -2.0225 -1.7615 -1.7615 -1.5339 -1.5339 1.0054 1.0054 2.3453 2.3453 2.3928 2.3928 3.2985 3.2985 3.6020 3.6020 3.8089 3.8089 4.6803 4.6803 4.8957 4.8957 5.2400 5.2400 6.0820 6.0820 6.1278 6.1278 8.1993 8.1993 9.3955 9.3955 10.0185 10.0185 k = 0.5000 0.2298 1.0476 ( 10732 PWs) bands (ev): -14.2010 -14.2010 -14.1673 -14.1673 -11.7076 -11.7076 -11.1913 -11.1913 -3.3077 -3.3077 -3.2874 -3.2874 -2.1469 -2.1469 -2.0060 -2.0060 -1.7579 -1.7579 -1.5318 -1.5318 1.0046 1.0046 2.3425 2.3425 2.3840 2.3840 3.3005 3.3005 3.5816 3.5816 3.8064 3.8064 4.6803 4.6803 4.8941 4.8941 5.2252 5.2252 6.0791 6.0791 6.1194 6.1194 8.2144 8.2144 9.4109 9.4109 10.0334 10.0334 k = 0.5000 0.2298 1.0243 ( 10744 PWs) bands (ev): -14.2006 -14.2006 -14.1702 -14.1702 -11.7089 -11.7089 -11.1913 -11.1913 -3.2982 -3.2982 -3.2832 -3.2832 -2.1451 -2.1451 -1.9880 -1.9880 -1.7540 -1.7540 -1.5291 -1.5291 1.0037 1.0037 2.3384 2.3384 2.3747 2.3747 3.3027 3.3027 3.5584 3.5584 3.8038 3.8038 4.6803 4.6803 4.8924 4.8924 5.2083 5.2083 6.0748 6.0748 6.1110 6.1110 8.2320 8.2320 9.4287 9.4287 10.0511 10.0511 k = 0.5000 0.2298 1.0011 ( 10726 PWs) bands (ev): -14.2002 -14.2002 -14.1734 -14.1734 -11.7103 -11.7103 -11.1913 -11.1913 -3.2879 -3.2879 -3.2783 -3.2783 -2.1421 -2.1421 -1.9685 -1.9685 -1.7500 -1.7500 -1.5257 -1.5257 1.0027 1.0027 2.3324 2.3324 2.3657 2.3657 3.3050 3.3050 3.5327 3.5327 3.8011 3.8011 4.6801 4.6801 4.8904 4.8904 5.1895 5.1895 6.0684 6.0684 6.1034 6.1034 8.2521 8.2521 9.4488 9.4488 10.0719 10.0719 k = 0.5000 0.2298 0.9778 ( 10736 PWs) bands (ev): -14.1997 -14.1997 -14.1771 -14.1771 -11.7118 -11.7118 -11.1911 -11.1911 -3.2775 -3.2775 -3.2720 -3.2720 -2.1381 -2.1381 -1.9476 -1.9476 -1.7459 -1.7459 -1.5215 -1.5215 1.0016 1.0016 2.3234 2.3234 2.3581 2.3581 3.3075 3.3075 3.5051 3.5051 3.7984 3.7984 4.6799 4.6799 4.8883 4.8883 5.1691 5.1691 6.0594 6.0594 6.0973 6.0973 8.2746 8.2746 9.4711 9.4711 10.0957 10.0957 k = 0.5000 0.2298 0.9545 ( 10748 PWs) bands (ev): -14.1993 -14.1993 -14.1811 -14.1811 -11.7133 -11.7133 -11.1909 -11.1909 -3.2698 -3.2698 -3.2617 -3.2617 -2.1329 -2.1329 -1.9254 -1.9254 -1.7418 -1.7418 -1.5165 -1.5165 1.0005 1.0005 2.3111 2.3111 2.3523 2.3523 3.3099 3.3099 3.4761 3.4761 3.7956 3.7956 4.6797 4.6797 4.8859 4.8859 5.1471 5.1471 6.0480 6.0480 6.0928 6.0928 8.2996 8.2996 9.4955 9.4955 10.1227 10.1227 k = 0.5000 0.2298 0.9312 ( 10736 PWs) bands (ev): -14.1988 -14.1988 -14.1854 -14.1854 -11.7149 -11.7149 -11.1906 -11.1906 -3.2635 -3.2635 -3.2488 -3.2488 -2.1268 -2.1268 -1.9021 -1.9021 -1.7379 -1.7379 -1.5107 -1.5107 0.9993 0.9993 2.2962 2.2962 2.3478 2.3478 3.3121 3.3121 3.4464 3.4464 3.7929 3.7929 4.6793 4.6793 4.8834 4.8834 5.1240 5.1240 6.0348 6.0348 6.0893 6.0893 8.3270 8.3270 9.5219 9.5219 10.1528 10.1528 k = 0.5000 0.2298 0.9079 ( 10738 PWs) bands (ev): -14.1983 -14.1983 -14.1902 -14.1902 -11.7165 -11.7165 -11.1901 -11.1901 -3.2573 -3.2573 -3.2349 -3.2349 -2.1198 -2.1198 -1.8776 -1.8776 -1.7341 -1.7341 -1.5040 -1.5040 0.9980 0.9980 2.2794 2.2794 2.3440 2.3440 3.3135 3.3135 3.4169 3.4169 3.7901 3.7901 4.6788 4.6788 4.8808 4.8808 5.0997 5.0997 6.0207 6.0207 6.0865 6.0865 8.3569 8.3569 9.5500 9.5500 10.1860 10.1860 k = 0.5000 0.2298 0.8847 ( 10734 PWs) bands (ev): -14.1979 -14.1979 -14.1952 -14.1952 -11.7181 -11.7181 -11.1895 -11.1895 -3.2509 -3.2509 -3.2204 -3.2204 -2.1119 -2.1119 -1.8521 -1.8521 -1.7306 -1.7306 -1.4966 -1.4966 0.9967 0.9967 2.2612 2.2612 2.3406 2.3406 3.3131 3.3131 3.3893 3.3893 3.7873 3.7873 4.6782 4.6782 4.8780 4.8780 5.0747 5.0747 6.0059 6.0059 6.0841 6.0841 8.3890 8.3890 9.5797 9.5797 10.2221 10.2221 k = 0.5000 0.2298 0.8614 ( 10730 PWs) bands (ev): -14.2006 -14.2006 -14.1975 -14.1975 -11.7196 -11.7196 -11.1888 -11.1888 -3.2443 -3.2443 -3.2054 -3.2054 -2.1033 -2.1033 -1.8256 -1.8256 -1.7273 -1.7273 -1.4884 -1.4884 0.9954 0.9954 2.2419 2.2419 2.3375 2.3375 3.3078 3.3078 3.3670 3.3670 3.7845 3.7845 4.6775 4.6775 4.8751 4.8751 5.0489 5.0489 5.9910 5.9910 6.0819 6.0819 8.4235 8.4235 9.6110 9.6110 10.2611 10.2611 k = 0.5000 0.2298 0.8381 ( 10730 PWs) bands (ev): -14.2063 -14.2063 -14.1971 -14.1971 -11.7211 -11.7211 -11.1878 -11.1878 -3.2376 -3.2376 -3.1901 -3.1901 -2.0941 -2.0941 -1.7983 -1.7983 -1.7242 -1.7242 -1.4797 -1.4797 0.9941 0.9941 2.2220 2.2220 2.3344 2.3344 3.2936 3.2936 3.3545 3.3545 3.7818 3.7818 4.6766 4.6766 4.8721 4.8721 5.0228 5.0228 5.9762 5.9762 6.0798 6.0798 8.4603 8.4603 9.6436 9.6436 10.3025 10.3025 k = 0.5000 0.2298 0.8148 ( 10734 PWs) bands (ev): -14.2123 -14.2123 -14.1968 -14.1968 -11.7225 -11.7225 -11.1867 -11.1867 -3.2308 -3.2308 -3.1745 -3.1745 -2.0844 -2.0844 -1.7703 -1.7703 -1.7211 -1.7211 -1.4706 -1.4706 0.9927 0.9927 2.2016 2.2016 2.3314 2.3314 3.2718 3.2718 3.3511 3.3511 3.7790 3.7790 4.6756 4.6756 4.8690 4.8690 4.9964 4.9964 5.9616 5.9616 6.0778 6.0778 8.4993 8.4993 9.6773 9.6773 10.3460 10.3460 k = 0.5000 0.2298 0.7915 ( 10730 PWs) bands (ev): -14.2186 -14.2186 -14.1965 -14.1965 -11.7237 -11.7237 -11.1853 -11.1853 -3.2240 -3.2240 -3.1587 -3.1587 -2.0743 -2.0743 -1.7418 -1.7418 -1.7182 -1.7182 -1.4613 -1.4613 0.9912 0.9912 2.1810 2.1810 2.3283 2.3283 3.2476 3.2476 3.3519 3.3519 3.7762 3.7762 4.6745 4.6745 4.8659 4.8659 4.9698 4.9698 5.9476 5.9476 6.0760 6.0760 8.5406 8.5406 9.7120 9.7120 10.3910 10.3910 k = 0.5000 0.2298 0.7683 ( 10730 PWs) bands (ev): -14.2251 -14.2251 -14.1964 -14.1964 -11.7248 -11.7248 -11.1838 -11.1838 -3.2173 -3.2173 -3.1429 -3.1429 -2.0638 -2.0638 -1.7160 -1.7160 -1.7122 -1.7122 -1.4517 -1.4517 0.9897 0.9897 2.1605 2.1605 2.3253 2.3253 3.2238 3.2238 3.3546 3.3546 3.7735 3.7735 4.6732 4.6732 4.8628 4.8628 4.9434 4.9434 5.9343 5.9343 6.0741 6.0741 8.5840 8.5840 9.7476 9.7476 10.4369 10.4369 k = 0.5000 0.2298 0.7450 ( 10738 PWs) bands (ev): -14.2319 -14.2319 -14.1962 -14.1962 -11.7257 -11.7257 -11.1819 -11.1819 -3.2106 -3.2106 -3.1271 -3.1271 -2.0532 -2.0532 -1.7124 -1.7124 -1.6838 -1.6838 -1.4422 -1.4422 0.9881 0.9881 2.1404 2.1404 2.3224 2.3224 3.2018 3.2018 3.3581 3.3581 3.7708 3.7708 4.6717 4.6717 4.8596 4.8596 4.9172 4.9172 5.9218 5.9218 6.0724 6.0724 8.6294 8.6294 9.7838 9.7838 10.4828 10.4828 k = 0.5000 0.2298 0.7217 ( 10744 PWs) bands (ev): -14.2388 -14.2388 -14.1962 -14.1962 -11.7264 -11.7264 -11.1799 -11.1799 -3.2041 -3.2041 -3.1114 -3.1114 -2.0424 -2.0424 -1.7093 -1.7093 -1.6550 -1.6550 -1.4327 -1.4327 0.9863 0.9863 2.1208 2.1208 2.3194 2.3194 3.1823 3.1823 3.3622 3.3622 3.7681 3.7681 4.6701 4.6701 4.8564 4.8564 4.8915 4.8915 5.9103 5.9103 6.0707 6.0707 8.6770 8.6770 9.8205 9.8205 10.5274 10.5274 k = 0.5000 0.2298 0.6984 ( 10744 PWs) bands (ev): -14.2460 -14.2460 -14.1963 -14.1963 -11.7270 -11.7270 -11.1776 -11.1776 -3.1978 -3.1978 -3.0958 -3.0958 -2.0315 -2.0315 -1.7061 -1.7061 -1.6268 -1.6268 -1.4233 -1.4233 0.9845 0.9845 2.1022 2.1022 2.3164 2.3164 3.1658 3.1658 3.3667 3.3667 3.7655 3.7655 4.6684 4.6684 4.8528 4.8528 4.8667 4.8667 5.8999 5.8999 6.0692 6.0692 8.7265 8.7265 9.8575 9.8575 10.5687 10.5687 k = 0.5000 0.2298 0.6751 ( 10752 PWs) bands (ev): -14.2533 -14.2533 -14.1964 -14.1964 -11.7273 -11.7273 -11.1751 -11.1751 -3.1918 -3.1918 -3.0804 -3.0804 -2.0206 -2.0206 -1.7028 -1.7028 -1.5996 -1.5996 -1.4137 -1.4137 0.9824 0.9824 2.0847 2.0847 2.3136 2.3136 3.1527 3.1527 3.3713 3.3713 3.7630 3.7630 4.6664 4.6664 4.8398 4.8398 4.8518 4.8518 5.8906 5.8906 6.0677 6.0677 8.7779 8.7779 9.8945 9.8945 10.5978 10.5978 k = 0.5000 0.2298 0.6519 ( 10760 PWs) bands (ev): -14.2607 -14.2607 -14.1967 -14.1967 -11.7273 -11.7273 -11.1723 -11.1723 -3.1860 -3.1860 -3.0652 -3.0652 -2.0097 -2.0097 -1.6993 -1.6993 -1.5740 -1.5740 -1.4040 -1.4040 0.9801 0.9801 2.0685 2.0685 2.3107 2.3107 3.1433 3.1433 3.3761 3.3761 3.7606 3.7606 4.6643 4.6643 4.8164 4.8164 4.8481 4.8481 5.8827 5.8827 6.0663 6.0663 8.8311 8.8311 9.9315 9.9315 10.5297 10.5297 k = 0.5000 0.2298 0.6286 ( 10756 PWs) bands (ev): -14.2683 -14.2683 -14.1970 -14.1970 -11.7271 -11.7271 -11.1693 -11.1693 -3.1807 -3.1807 -3.0504 -3.0504 -1.9988 -1.9988 -1.6958 -1.6958 -1.5504 -1.5504 -1.3936 -1.3936 0.9776 0.9776 2.0541 2.0541 2.3079 2.3079 3.1378 3.1378 3.3810 3.3810 3.7583 3.7583 4.6621 4.6621 4.7932 4.7932 4.8452 4.8452 5.8760 5.8760 6.0650 6.0650 8.8859 8.8859 9.9680 9.9680 10.4259 10.4259 k = 0.5000 0.2298 0.6053 ( 10748 PWs) bands (ev): -14.2759 -14.2759 -14.1974 -14.1974 -11.7267 -11.7267 -11.1661 -11.1661 -3.1757 -3.1757 -3.0358 -3.0358 -1.9879 -1.9879 -1.6922 -1.6922 -1.5297 -1.5297 -1.3822 -1.3822 0.9748 0.9748 2.0416 2.0416 2.3052 2.3052 3.1363 3.1363 3.3861 3.3861 3.7562 3.7562 4.6597 4.6597 4.7707 4.7707 4.8424 4.8424 5.8707 5.8707 6.0639 6.0639 8.9424 8.9424 10.0039 10.0039 10.3212 10.3212 k = 0.5000 0.2298 0.5820 ( 10756 PWs) bands (ev): -14.2836 -14.2836 -14.1980 -14.1980 -11.7260 -11.7260 -11.1627 -11.1627 -3.1711 -3.1711 -3.0216 -3.0216 -1.9771 -1.9771 -1.6887 -1.6887 -1.5123 -1.5123 -1.3696 -1.3696 0.9717 0.9717 2.0312 2.0312 2.3026 2.3026 3.1389 3.1389 3.3911 3.3911 3.7542 3.7542 4.6571 4.6571 4.7491 4.7491 4.8397 4.8397 5.8668 5.8668 6.0629 6.0629 9.0003 9.0003 10.0388 10.0388 10.2176 10.2176 k = 0.5000 0.2298 0.5587 ( 10756 PWs) bands (ev): -14.2912 -14.2912 -14.1986 -14.1986 -11.7251 -11.7251 -11.1591 -11.1591 -3.1670 -3.1670 -3.0078 -3.0078 -1.9664 -1.9664 -1.6854 -1.6854 -1.4985 -1.4985 -1.3554 -1.3554 0.9683 0.9683 2.0230 2.0230 2.3001 2.3001 3.1456 3.1456 3.3962 3.3962 3.7523 3.7523 4.6544 4.6544 4.7284 4.7284 4.8372 4.8372 5.8643 5.8643 6.0620 6.0620 9.0594 9.0594 10.0716 10.0716 10.1167 10.1167 k = 0.5000 0.2298 0.5355 ( 10750 PWs) bands (ev): -14.2989 -14.2989 -14.1994 -14.1994 -11.7239 -11.7239 -11.1553 -11.1553 -3.1633 -3.1633 -2.9943 -2.9943 -1.9558 -1.9558 -1.6823 -1.6823 -1.4882 -1.4882 -1.3401 -1.3401 0.9647 0.9647 2.0174 2.0174 2.2978 2.2978 3.1562 3.1562 3.4013 3.4013 3.7507 3.7507 4.6515 4.6515 4.7086 4.7086 4.8348 4.8348 5.8633 5.8633 6.0613 6.0613 9.1194 9.1194 10.0151 10.0151 10.1059 10.1059 k = 0.5000 0.2298 0.5122 ( 10742 PWs) bands (ev): -14.3065 -14.3065 -14.2002 -14.2002 -11.7226 -11.7226 -11.1514 -11.1514 -3.1601 -3.1601 -2.9813 -2.9813 -1.9453 -1.9453 -1.6797 -1.6797 -1.4810 -1.4810 -1.3239 -1.3239 0.9608 0.9608 2.0143 2.0143 2.2956 2.2956 3.1708 3.1708 3.4064 3.4064 3.7492 3.7492 4.6485 4.6485 4.6899 4.6899 4.8326 4.8326 5.8637 5.8637 6.0607 6.0607 9.1800 9.1800 9.9189 9.9189 10.1356 10.1356 k = 0.5000 0.2298 0.4889 ( 10740 PWs) bands (ev): -14.3141 -14.3141 -14.2011 -14.2011 -11.7210 -11.7210 -11.1473 -11.1473 -3.1573 -3.1573 -2.9687 -2.9687 -1.9350 -1.9350 -1.6776 -1.6776 -1.4763 -1.4763 -1.3076 -1.3076 0.9566 0.9566 2.0138 2.0138 2.2935 2.2935 3.1889 3.1889 3.4114 3.4114 3.7479 3.7479 4.6453 4.6453 4.6722 4.6722 4.8305 4.8305 5.8655 5.8655 6.0603 6.0603 9.2402 9.2402 9.8263 9.8263 10.1629 10.1629 k = 0.5000 0.2298 0.4656 ( 10732 PWs) bands (ev): -14.3215 -14.3215 -14.2021 -14.2021 -11.7192 -11.7192 -11.1431 -11.1431 -3.1550 -3.1550 -2.9566 -2.9566 -1.9248 -1.9248 -1.6762 -1.6762 -1.4734 -1.4734 -1.2916 -1.2916 0.9522 0.9522 2.0160 2.0160 2.2916 2.2916 3.2104 3.2104 3.4165 3.4165 3.7469 3.7469 4.6419 4.6419 4.6555 4.6555 4.8286 4.8286 5.8687 5.8687 6.0600 6.0600 9.2985 9.2985 9.7394 9.7394 10.1869 10.1869 k = 0.5000 0.2298 0.4423 ( 10744 PWs) bands (ev): -14.3289 -14.3289 -14.2031 -14.2031 -11.7172 -11.7172 -11.1389 -11.1389 -3.1531 -3.1531 -2.9450 -2.9450 -1.9148 -1.9148 -1.6755 -1.6755 -1.4717 -1.4717 -1.2764 -1.2764 0.9476 0.9476 2.0207 2.0207 2.2898 2.2898 3.2350 3.2350 3.4215 3.4215 3.7460 3.7460 4.6374 4.6374 4.6409 4.6409 4.8268 4.8268 5.8732 5.8732 6.0599 6.0599 9.3508 9.3508 9.6623 9.6623 10.2067 10.2067 k = 0.5000 0.2298 0.4191 ( 10732 PWs) bands (ev): -14.3360 -14.3360 -14.2042 -14.2042 -11.7151 -11.7151 -11.1346 -11.1346 -3.1516 -3.1516 -2.9338 -2.9338 -1.9052 -1.9052 -1.6756 -1.6756 -1.4710 -1.4710 -1.2622 -1.2622 0.9429 0.9429 2.0279 2.0279 2.2883 2.2883 3.2621 3.2621 3.4265 3.4265 3.7454 3.7454 4.6243 4.6243 4.6357 4.6357 4.8252 4.8252 5.8791 5.8791 6.0600 6.0600 9.3848 9.3848 9.6074 9.6074 10.2214 10.2214 k = 0.5000 0.2298 0.3958 ( 10736 PWs) bands (ev): -14.3429 -14.3429 -14.2054 -14.2054 -11.7128 -11.7128 -11.1303 -11.1303 -3.1505 -3.1505 -2.9231 -2.9231 -1.8959 -1.8959 -1.6766 -1.6766 -1.4707 -1.4707 -1.2494 -1.2494 0.9381 0.9381 2.0373 2.0373 2.2870 2.2870 3.2912 3.2912 3.4317 3.4317 3.7450 3.7450 4.6106 4.6106 4.6320 4.6320 4.8238 4.8238 5.8861 5.8861 6.0603 6.0603 9.3763 9.3763 9.5988 9.5988 10.2299 10.2299 k = 0.5000 0.2298 0.3725 ( 10750 PWs) bands (ev): -14.3497 -14.3497 -14.2065 -14.2065 -11.7105 -11.7105 -11.1260 -11.1260 -3.1498 -3.1498 -2.9129 -2.9129 -1.8870 -1.8870 -1.6783 -1.6783 -1.4706 -1.4706 -1.2379 -1.2379 0.9333 0.9333 2.0489 2.0489 2.2859 2.2859 3.3217 3.3217 3.4373 3.4373 3.7449 3.7449 4.5977 4.5977 4.6285 4.6285 4.8225 4.8225 5.8942 5.8942 6.0608 6.0608 9.3278 9.3278 9.6341 9.6341 10.2318 10.2318 k = 0.5000 0.2298 0.3492 ( 10738 PWs) bands (ev): -14.3561 -14.3561 -14.2077 -14.2077 -11.7080 -11.7080 -11.1217 -11.1217 -3.1494 -3.1494 -2.9033 -2.9033 -1.8788 -1.8788 -1.6806 -1.6806 -1.4707 -1.4707 -1.2279 -1.2279 0.9285 0.9285 2.0622 2.0622 2.2851 2.2851 3.3524 3.3524 3.4437 3.4437 3.7450 3.7450 4.5856 4.5856 4.6249 4.6249 4.8213 4.8213 5.9032 5.9032 6.0614 6.0614 9.2646 9.2646 9.6877 9.6877 10.2268 10.2268 k = 0.5000 0.2298 0.3259 ( 10748 PWs) bands (ev): -14.3623 -14.3623 -14.2089 -14.2089 -11.7056 -11.7056 -11.1176 -11.1176 -3.1493 -3.1493 -2.8941 -2.8941 -1.8712 -1.8712 -1.6833 -1.6833 -1.4707 -1.4707 -1.2193 -1.2193 0.9237 0.9237 2.0769 2.0769 2.2846 2.2846 3.3817 3.3817 3.4525 3.4525 3.7454 3.7454 4.5744 4.5744 4.6213 4.6213 4.8202 4.8202 5.9131 5.9131 6.0624 6.0624 9.1989 9.1989 9.7475 9.7475 10.2154 10.2154 k = 0.5000 0.2298 0.3026 ( 10750 PWs) bands (ev): -14.3682 -14.3682 -14.2101 -14.2101 -11.7031 -11.7031 -11.1135 -11.1135 -3.1495 -3.1495 -2.8856 -2.8856 -1.8645 -1.8645 -1.6863 -1.6863 -1.4707 -1.4707 -1.2119 -1.2119 0.9191 0.9191 2.0927 2.0927 2.2845 2.2845 3.4060 3.4060 3.4663 3.4663 3.7461 3.7461 4.5640 4.5640 4.6178 4.6178 4.8193 4.8193 5.9236 5.9236 6.0635 6.0635 9.1345 9.1345 9.8094 9.8094 10.1958 10.1958 k = 0.5000 0.2298 0.2794 ( 10754 PWs) bands (ev): -14.3738 -14.3738 -14.2112 -14.2112 -11.7007 -11.7007 -11.1096 -11.1096 -3.1498 -3.1498 -2.8775 -2.8775 -1.8588 -1.8588 -1.6892 -1.6892 -1.4706 -1.4706 -1.2058 -1.2058 0.9147 0.9147 2.1091 2.1091 2.2847 2.2847 3.4222 3.4222 3.4879 3.4879 3.7471 3.7471 4.5544 4.5544 4.6143 4.6143 4.8185 4.8185 5.9346 5.9346 6.0649 6.0649 9.0731 9.0731 9.8713 9.8713 10.1497 10.1497 k = 0.5000 0.2298 0.2561 ( 10754 PWs) bands (ev): -14.3790 -14.3790 -14.2123 -14.2123 -11.6983 -11.6983 -11.1059 -11.1059 -3.1503 -3.1503 -2.8701 -2.8701 -1.8542 -1.8542 -1.6918 -1.6918 -1.4705 -1.4705 -1.2008 -1.2008 0.9104 0.9104 2.1257 2.1257 2.2855 2.2855 3.4316 3.4316 3.5154 3.5154 3.7485 3.7485 4.5455 4.5455 4.6110 4.6110 4.8179 4.8179 5.9457 5.9457 6.0667 6.0667 9.0154 9.0154 9.9323 9.9323 10.0950 10.0950 k = 0.5000 0.2298 0.2328 ( 10756 PWs) bands (ev): -14.3838 -14.3838 -14.2134 -14.2134 -11.6960 -11.6960 -11.1024 -11.1024 -3.1510 -3.1510 -2.8632 -2.8632 -1.8507 -1.8507 -1.6939 -1.6939 -1.4705 -1.4705 -1.1967 -1.1967 0.9064 0.9064 2.1420 2.1420 2.2867 2.2867 3.4374 3.4374 3.5450 3.5450 3.7503 3.7503 4.5374 4.5374 4.6078 4.6078 4.8173 4.8173 5.9567 5.9567 6.0687 6.0687 8.9619 8.9619 9.9915 9.9915 10.0412 10.0412 k = 0.5000 0.2298 0.2095 ( 10760 PWs) bands (ev): -14.3882 -14.3882 -14.2144 -14.2144 -11.6938 -11.6938 -11.0991 -11.0991 -3.1517 -3.1517 -2.8570 -2.8570 -1.8484 -1.8484 -1.6953 -1.6953 -1.4705 -1.4705 -1.1934 -1.1934 0.9027 0.9027 2.1574 2.1574 2.2886 2.2886 3.4413 3.4413 3.5743 3.5743 3.7527 3.7527 4.5299 4.5299 4.6047 4.6047 4.8168 4.8168 5.9673 5.9673 6.0712 6.0712 8.9130 8.9130 9.9897 9.9897 10.0481 10.0481 k = 0.5000 0.2298 0.1862 ( 10762 PWs) bands (ev): -14.3922 -14.3922 -14.2154 -14.2154 -11.6917 -11.6917 -11.0961 -11.0961 -3.1525 -3.1525 -2.8513 -2.8513 -1.8472 -1.8472 -1.6960 -1.6960 -1.4705 -1.4705 -1.1908 -1.1908 0.8994 0.8994 2.1717 2.1717 2.2912 2.2912 3.4442 3.4442 3.6018 3.6018 3.7557 3.7557 4.5231 4.5231 4.6019 4.6019 4.8163 4.8163 5.9773 5.9773 6.0740 6.0740 8.8687 8.8687 9.9414 9.9414 10.0997 10.0997 k = 0.5000 0.2298 0.1630 ( 10758 PWs) bands (ev): -14.3958 -14.3958 -14.2162 -14.2162 -11.6898 -11.6898 -11.0933 -11.0933 -3.1532 -3.1532 -2.8463 -2.8463 -1.8470 -1.8470 -1.6960 -1.6960 -1.4707 -1.4707 -1.1888 -1.1888 0.8963 0.8963 2.1842 2.1842 2.2945 2.2945 3.4464 3.4464 3.6266 3.6266 3.7596 3.7596 4.5171 4.5171 4.5993 4.5993 4.8160 4.8160 5.9863 5.9863 6.0772 6.0772 8.8293 8.8293 9.8969 9.8969 10.1059 10.1059 k = 0.5000 0.2298 0.1397 ( 10762 PWs) bands (ev): -14.3990 -14.3990 -14.2170 -14.2170 -11.6882 -11.6882 -11.0909 -11.0909 -3.1540 -3.1540 -2.8419 -2.8419 -1.8474 -1.8474 -1.6954 -1.6954 -1.4709 -1.4709 -1.1873 -1.1873 0.8936 0.8936 2.1949 2.1949 2.2984 2.2984 3.4482 3.4482 3.6478 3.6478 3.7644 3.7644 4.5117 4.5117 4.5970 4.5970 4.8157 4.8157 5.9941 5.9941 6.0807 6.0807 8.7949 8.7949 9.8568 9.8568 10.0982 10.0982 k = 0.5000 0.2298 0.1164 ( 10762 PWs) bands (ev): -14.4016 -14.4016 -14.2176 -14.2176 -11.6867 -11.6867 -11.0889 -11.0889 -3.1547 -3.1547 -2.8382 -2.8382 -1.8484 -1.8484 -1.6946 -1.6946 -1.4712 -1.4712 -1.1861 -1.1861 0.8914 0.8914 2.2034 2.2034 2.3028 2.3028 3.4495 3.4495 3.6651 3.6651 3.7702 3.7702 4.5071 4.5071 4.5949 4.5949 4.8154 4.8154 6.0007 6.0007 6.0843 6.0843 8.7656 8.7656 9.8218 9.8218 10.0931 10.0931 k = 0.5000 0.2298 0.0931 ( 10758 PWs) bands (ev): -14.4039 -14.4039 -14.2182 -14.2182 -11.6855 -11.6855 -11.0871 -11.0871 -3.1553 -3.1553 -2.8351 -2.8351 -1.8495 -1.8495 -1.6935 -1.6935 -1.4715 -1.4715 -1.1853 -1.1853 0.8895 0.8895 2.2100 2.2100 2.3072 2.3072 3.4505 3.4505 3.6782 3.6782 3.7766 3.7766 4.5032 4.5032 4.5932 4.5932 4.8152 4.8152 6.0059 6.0059 6.0879 6.0879 8.7415 8.7415 9.7924 9.7924 10.0906 10.0906 k = 0.5000 0.2298 0.0698 ( 10766 PWs) bands (ev): -14.4056 -14.4056 -14.2186 -14.2186 -11.6845 -11.6845 -11.0858 -11.0858 -3.1558 -3.1558 -2.8327 -2.8327 -1.8506 -1.8506 -1.6925 -1.6925 -1.4718 -1.4718 -1.1847 -1.1847 0.8880 0.8880 2.2148 2.2148 2.3113 2.3113 3.4513 3.4513 3.6875 3.6875 3.7829 3.7829 4.5001 4.5001 4.5919 4.5919 4.8151 4.8151 6.0099 6.0099 6.0910 6.0910 8.7227 8.7227 9.7690 9.7690 10.0903 10.0903 k = 0.5000 0.2298 0.0466 ( 10774 PWs) bands (ev): -14.4068 -14.4068 -14.2190 -14.2190 -11.6838 -11.6838 -11.0848 -11.0848 -3.1562 -3.1562 -2.8310 -2.8310 -1.8516 -1.8516 -1.6916 -1.6916 -1.4720 -1.4720 -1.1843 -1.1843 0.8869 0.8869 2.2180 2.2180 2.3145 2.3145 3.4518 3.4518 3.6936 3.6936 3.7882 3.7882 4.4979 4.4979 4.5909 4.5909 4.8150 4.8150 6.0126 6.0126 6.0935 6.0935 8.7092 8.7092 9.7520 9.7520 10.0913 10.0913 k = 0.5000 0.2298 0.0233 ( 10786 PWs) bands (ev): -14.4076 -14.4076 -14.2191 -14.2191 -11.6834 -11.6834 -11.0842 -11.0842 -3.1564 -3.1564 -2.8299 -2.8299 -1.8522 -1.8522 -1.6910 -1.6910 -1.4721 -1.4721 -1.1840 -1.1840 0.8863 0.8863 2.2198 2.2198 2.3166 2.3166 3.4521 3.4521 3.6969 3.6969 3.7917 3.7917 4.4965 4.4965 4.5903 4.5903 4.8149 4.8149 6.0142 6.0142 6.0951 6.0951 8.7012 8.7012 9.7417 9.7417 10.0925 10.0925 k = 0.5000 0.2298-0.0000 ( 10780 PWs) bands (ev): -14.4078 -14.4078 -14.2192 -14.2192 -11.6832 -11.6832 -11.0840 -11.0840 -3.1565 -3.1565 -2.8296 -2.8296 -1.8524 -1.8524 -1.6908 -1.6908 -1.4722 -1.4722 -1.1840 -1.1840 0.8860 0.8860 2.2204 2.2204 2.3173 2.3173 3.4522 3.4522 3.6980 3.6980 3.7929 3.7929 4.4961 4.4961 4.5901 4.5901 4.8149 4.8149 6.0147 6.0147 6.0957 6.0957 8.6985 8.6985 9.7382 9.7382 10.0930 10.0930 k = 0.0000 0.0000 1.1974 ( 10736 PWs) bands (ev): -14.2022 -14.2022 -14.1587 -14.1587 -11.7035 -11.7035 -11.1911 -11.1911 -3.3376 -3.3376 -3.3002 -3.3002 -2.1423 -2.1423 -2.0713 -2.0713 -1.7715 -1.7715 -1.5382 -1.5382 1.0076 1.0076 2.3502 2.3502 2.4173 2.4173 3.2934 3.2934 3.6547 3.6547 3.8169 3.8169 4.6801 4.6801 4.8995 4.8995 5.2787 5.2787 6.0866 6.0866 6.1529 6.1529 8.1615 8.1615 9.3568 9.3568 9.9832 9.9832 k = 0.0208 0.0096 1.1974 ( 10746 PWs) bands (ev): -14.2022 -14.2022 -14.1587 -14.1587 -11.7035 -11.7035 -11.1911 -11.1911 -3.3376 -3.3376 -3.3002 -3.3002 -2.1429 -2.1429 -2.0702 -2.0702 -1.7717 -1.7717 -1.5388 -1.5388 1.0083 1.0083 2.3504 2.3504 2.4171 2.4171 3.2927 3.2927 3.6550 3.6550 3.8164 3.8164 4.6802 4.6802 4.8995 4.8995 5.2787 5.2787 6.0868 6.0868 6.1526 6.1526 8.1643 8.1643 9.3391 9.3391 10.0037 10.0037 k = 0.0417 0.0191 1.1974 ( 10746 PWs) bands (ev): -14.2022 -14.2022 -14.1588 -14.1588 -11.7035 -11.7035 -11.1911 -11.1911 -3.3374 -3.3374 -3.3003 -3.3003 -2.1448 -2.1448 -2.0670 -2.0670 -1.7723 -1.7723 -1.5406 -1.5406 1.0105 1.0105 2.3508 2.3508 2.4165 2.4165 3.2906 3.2906 3.6561 3.6561 3.8150 3.8150 4.6805 4.6805 4.8996 4.8996 5.2790 5.2790 6.0875 6.0875 6.1520 6.1520 8.1728 8.1728 9.2918 9.2918 10.0593 10.0593 k = 0.0625 0.0287 1.1974 ( 10740 PWs) bands (ev): -14.2022 -14.2022 -14.1588 -14.1588 -11.7035 -11.7035 -11.1911 -11.1911 -3.3371 -3.3371 -3.3004 -3.3004 -2.1474 -2.1474 -2.0621 -2.0621 -1.7731 -1.7731 -1.5434 -1.5434 1.0140 1.0140 2.3515 2.3515 2.4154 2.4154 3.2872 3.2872 3.6578 3.6578 3.8126 3.8126 4.6811 4.6811 4.8998 4.8998 5.2793 5.2793 6.0886 6.0886 6.1509 6.1509 8.1868 8.1868 9.2261 9.2261 10.1390 10.1390 k = 0.0833 0.0383 1.1974 ( 10746 PWs) bands (ev): -14.2021 -14.2021 -14.1588 -14.1588 -11.7034 -11.7034 -11.1912 -11.1912 -3.3366 -3.3366 -3.3006 -3.3006 -2.1504 -2.1504 -2.0560 -2.0560 -1.7743 -1.7743 -1.5471 -1.5471 1.0186 1.0186 2.3525 2.3525 2.4140 2.4140 3.2829 3.2829 3.6603 3.6603 3.8095 3.8095 4.6818 4.6818 4.9001 4.9001 5.2798 5.2798 6.0900 6.0900 6.1495 6.1495 8.2065 8.2065 9.1507 9.1507 10.2339 10.2339 k = 0.1042 0.0479 1.1974 ( 10740 PWs) bands (ev): -14.2021 -14.2021 -14.1589 -14.1589 -11.7034 -11.7034 -11.1912 -11.1912 -3.3361 -3.3361 -3.3008 -3.3008 -2.1536 -2.1536 -2.0493 -2.0493 -1.7758 -1.7758 -1.5514 -1.5514 1.0240 1.0240 2.3537 2.3537 2.4123 2.4123 3.2778 3.2778 3.6632 3.6632 3.8057 3.8057 4.6826 4.6826 4.9004 4.9004 5.2804 5.2804 6.0919 6.0919 6.1477 6.1477 8.2316 8.2316 9.0711 9.0711 10.3387 10.3394 k = 0.1250 0.0574 1.1974 ( 10742 PWs) bands (ev): -14.2020 -14.2020 -14.1590 -14.1590 -11.7034 -11.7034 -11.1913 -11.1913 -3.3356 -3.3356 -3.3011 -3.3011 -2.1566 -2.1566 -2.0423 -2.0423 -1.7774 -1.7774 -1.5560 -1.5560 1.0297 1.0297 2.3550 2.3550 2.4103 2.4103 3.2722 3.2722 3.6667 3.6667 3.8014 3.8014 4.6835 4.6835 4.9007 4.9007 5.2809 5.2809 6.0940 6.0940 6.1457 6.1457 8.2621 8.2621 8.9905 8.9905 10.3856 10.3856 k = 0.1458 0.0670 1.1974 ( 10754 PWs) bands (ev): -14.2020 -14.2020 -14.1590 -14.1590 -11.7033 -11.7033 -11.1913 -11.1913 -3.3350 -3.3350 -3.3013 -3.3013 -2.1593 -2.1593 -2.0355 -2.0355 -1.7792 -1.7792 -1.5607 -1.5607 1.0355 1.0355 2.3565 2.3565 2.4083 2.4083 3.2667 3.2667 3.6704 3.6704 3.7969 3.7969 4.6844 4.6844 4.9011 4.9011 5.2815 5.2815 6.0963 6.0963 6.1435 6.1435 8.2979 8.2979 8.9106 8.9106 10.4314 10.4314 k = 0.1667 0.0766 1.1974 ( 10748 PWs) bands (ev): -14.2019 -14.2019 -14.1591 -14.1591 -11.7033 -11.7033 -11.1914 -11.1914 -3.3345 -3.3345 -3.3015 -3.3015 -2.1617 -2.1617 -2.0292 -2.0292 -1.7810 -1.7810 -1.5650 -1.5650 1.0409 1.0409 2.3579 2.3579 2.4063 2.4063 3.2615 3.2615 3.6741 3.6741 3.7925 3.7925 4.6852 4.6852 4.9014 4.9014 5.2821 5.2821 6.0986 6.0986 6.1412 6.1412 8.3389 8.3389 8.8326 8.8326 10.4823 10.4823 k = 0.1875 0.0862 1.1974 ( 10752 PWs) bands (ev): -14.2018 -14.2018 -14.1591 -14.1591 -11.7032 -11.7032 -11.1914 -11.1914 -3.3341 -3.3341 -3.3017 -3.3017 -2.1635 -2.1635 -2.0238 -2.0238 -1.7827 -1.7827 -1.5687 -1.5687 1.0455 1.0455 2.3593 2.3593 2.4045 2.4045 3.2570 3.2570 3.6776 3.6776 3.7884 3.7884 4.6858 4.6858 4.9017 4.9017 5.2825 5.2825 6.1009 6.1009 6.1389 6.1389 8.3849 8.3849 8.7573 8.7573 10.5369 10.5369 k = 0.2083 0.0957 1.1974 ( 10742 PWs) bands (ev): -14.2018 -14.2018 -14.1592 -14.1592 -11.7032 -11.7032 -11.1915 -11.1915 -3.3337 -3.3337 -3.3019 -3.3019 -2.1649 -2.1649 -2.0196 -2.0196 -1.7840 -1.7840 -1.5716 -1.5716 1.0491 1.0491 2.3604 2.3604 2.4030 2.4030 3.2535 3.2535 3.6804 3.6804 3.7851 3.7851 4.6863 4.6863 4.9019 4.9019 5.2829 5.2829 6.1028 6.1028 6.1370 6.1370 8.4357 8.4357 8.6853 8.6853 10.5926 10.5926 k = 0.2292 0.1053 1.1974 ( 10746 PWs) bands (ev): -14.2018 -14.2018 -14.1592 -14.1592 -11.7032 -11.7032 -11.1915 -11.1915 -3.3335 -3.3335 -3.3020 -3.3020 -2.1657 -2.1657 -2.0170 -2.0170 -1.7848 -1.7848 -1.5734 -1.5734 1.0513 1.0513 2.3611 2.3611 2.4020 2.4020 3.2513 3.2513 3.6823 3.6823 3.7829 3.7829 4.6867 4.6867 4.9020 4.9020 5.2831 5.2831 6.1042 6.1042 6.1357 6.1357 8.4910 8.4910 8.6173 8.6173 10.6425 10.6426 k = 0.2500 0.1149 1.1974 ( 10744 PWs) bands (ev): -14.2018 -14.2018 -14.1592 -14.1592 -11.7032 -11.7032 -11.1915 -11.1915 -3.3334 -3.3334 -3.3020 -3.3020 -2.1660 -2.1660 -2.0162 -2.0162 -1.7851 -1.7851 -1.5740 -1.5740 1.0521 1.0521 2.3615 2.3615 2.4016 2.4016 3.2506 3.2506 3.6830 3.6830 3.7821 3.7821 4.6868 4.6868 4.9020 4.9020 5.2832 5.2832 6.1048 6.1048 6.1351 6.1351 8.5423 8.5423 8.5617 8.5617 10.6662 10.6662 Writing output data file Cs2NiO2.save init_run : 0.58s CPU 0.85s WALL ( 1 calls) electrons : 697.24s CPU 701.57s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.06s WALL ( 1 calls) potinit : 0.04s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 697.23s CPU 701.56s 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 : 0.22s CPU 0.24s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.22s WALL ( 316 calls) cegterg : 648.78s CPU 652.10s WALL ( 768 calls) Called by sum_band: Called by *egterg: h_psi : 556.58s CPU 559.15s WALL ( 12721 calls) s_psi : 9.88s CPU 9.78s WALL ( 12721 calls) g_psi : 0.84s CPU 0.78s WALL ( 11637 calls) cdiaghg : 72.96s CPU 73.80s WALL ( 11953 calls) cegterg:over : 16.52s CPU 16.69s WALL ( 11637 calls) cegterg:upda : 17.45s CPU 17.42s WALL ( 11637 calls) cegterg:last : 7.45s CPU 7.42s WALL ( 1716 calls) cdiaghg:chol : 4.13s CPU 4.36s WALL ( 11953 calls) cdiaghg:inve : 2.87s CPU 2.77s WALL ( 11953 calls) cdiaghg:para : 4.18s CPU 4.14s WALL ( 23906 calls) Called by h_psi: h_psi:vloc : 520.75s CPU 522.77s WALL ( 12721 calls) h_psi:vnl : 35.12s CPU 35.61s WALL ( 12721 calls) add_vuspsi : 20.17s CPU 20.40s WALL ( 12721 calls) General routines calbec : 14.88s CPU 15.17s WALL ( 12721 calls) fft : 0.01s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 495.47s CPU 497.78s WALL ( 991664 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.34s CPU 0.47s WALL ( 632 calls) Parallel routines fft_scatter : 103.38s CPU 103.71s WALL ( 991687 calls) PWSCF : 12m 3.99s CPU 12m27.93s WALL This run was terminated on: 18: 2:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=