Program PWSCF v.5.1.1 starts on 27Aug2015 at 16:29:48 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./HfC.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 13 4 477 202 35 Max 23 14 6 480 219 38 Sum 1069 625 199 22995 10177 1759 bravais-lattice index = 14 lattice parameter (alat) = 6.8669 a.u. unit-cell volume = 228.9667 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.866927 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Hf read from file: /home/autes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) C 4.00 12.01070 C( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 407 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024570 k( 2) = ( 0.0080645 -0.0046561 0.0065847), wk = 0.0024570 k( 3) = ( 0.0161290 -0.0093121 0.0131693), wk = 0.0024570 k( 4) = ( 0.0241936 -0.0139682 0.0197540), wk = 0.0024570 k( 5) = ( 0.0322581 -0.0186242 0.0263386), wk = 0.0024570 k( 6) = ( 0.0403226 -0.0232803 0.0329232), wk = 0.0024570 k( 7) = ( 0.0483871 -0.0279363 0.0395079), wk = 0.0024570 k( 8) = ( 0.0564516 -0.0325924 0.0460925), wk = 0.0024570 k( 9) = ( 0.0645161 -0.0372484 0.0526772), wk = 0.0024570 k( 10) = ( 0.0725806 -0.0419045 0.0592619), wk = 0.0024570 k( 11) = ( 0.0806452 -0.0465605 0.0658465), wk = 0.0024570 k( 12) = ( 0.0887097 -0.0512166 0.0724312), wk = 0.0024570 k( 13) = ( 0.0967742 -0.0558726 0.0790158), wk = 0.0024570 k( 14) = ( 0.1048387 -0.0605287 0.0856004), wk = 0.0024570 k( 15) = ( 0.1129032 -0.0651847 0.0921851), wk = 0.0024570 k( 16) = ( 0.1209677 -0.0698408 0.0987697), wk = 0.0024570 k( 17) = ( 0.1290323 -0.0744968 0.1053544), wk = 0.0024570 k( 18) = ( 0.1370968 -0.0791529 0.1119390), wk = 0.0024570 k( 19) = ( 0.1451613 -0.0838089 0.1185237), wk = 0.0024570 k( 20) = ( 0.1532258 -0.0884650 0.1251083), wk = 0.0024570 k( 21) = ( 0.1612903 -0.0931210 0.1316930), wk = 0.0024570 k( 22) = ( 0.1693548 -0.0977771 0.1382776), wk = 0.0024570 k( 23) = ( 0.1774194 -0.1024331 0.1448623), wk = 0.0024570 k( 24) = ( 0.1854839 -0.1070892 0.1514469), wk = 0.0024570 k( 25) = ( 0.1935484 -0.1117452 0.1580316), wk = 0.0024570 k( 26) = ( 0.2016129 -0.1164013 0.1646162), wk = 0.0024570 k( 27) = ( 0.2096774 -0.1210573 0.1712009), wk = 0.0024570 k( 28) = ( 0.2177419 -0.1257134 0.1777855), wk = 0.0024570 k( 29) = ( 0.2258064 -0.1303694 0.1843702), wk = 0.0024570 k( 30) = ( 0.2338710 -0.1350255 0.1909548), wk = 0.0024570 k( 31) = ( 0.2419355 -0.1396815 0.1975395), wk = 0.0024570 k( 32) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0024570 k( 33) = ( 0.2580645 -0.1489936 0.2107088), wk = 0.0024570 k( 34) = ( 0.2661290 -0.1536497 0.2172934), wk = 0.0024570 k( 35) = ( 0.2741936 -0.1583057 0.2238781), wk = 0.0024570 k( 36) = ( 0.2822581 -0.1629618 0.2304627), wk = 0.0024570 k( 37) = ( 0.2903226 -0.1676178 0.2370474), wk = 0.0024570 k( 38) = ( 0.2983871 -0.1722739 0.2436320), wk = 0.0024570 k( 39) = ( 0.3064516 -0.1769299 0.2502167), wk = 0.0024570 k( 40) = ( 0.3145161 -0.1815860 0.2568013), wk = 0.0024570 k( 41) = ( 0.3225807 -0.1862420 0.2633860), wk = 0.0024570 k( 42) = ( 0.3306452 -0.1908981 0.2699706), wk = 0.0024570 k( 43) = ( 0.3387097 -0.1955541 0.2765553), wk = 0.0024570 k( 44) = ( 0.3467742 -0.2002102 0.2831399), wk = 0.0024570 k( 45) = ( 0.3548387 -0.2048662 0.2897246), wk = 0.0024570 k( 46) = ( 0.3629032 -0.2095223 0.2963092), wk = 0.0024570 k( 47) = ( 0.3709677 -0.2141783 0.3028939), wk = 0.0024570 k( 48) = ( 0.3790323 -0.2188344 0.3094785), wk = 0.0024570 k( 49) = ( 0.3870968 -0.2234904 0.3160632), wk = 0.0024570 k( 50) = ( 0.3951613 -0.2281465 0.3226478), wk = 0.0024570 k( 51) = ( 0.4032258 -0.2328025 0.3292325), wk = 0.0024570 k( 52) = ( 0.4112903 -0.2374586 0.3358171), wk = 0.0024570 k( 53) = ( 0.4193548 -0.2421146 0.3424018), wk = 0.0024570 k( 54) = ( 0.4274193 -0.2467707 0.3489864), wk = 0.0024570 k( 55) = ( 0.4354839 -0.2514267 0.3555711), wk = 0.0024570 k( 56) = ( 0.4435484 -0.2560828 0.3621557), wk = 0.0024570 k( 57) = ( 0.4516129 -0.2607388 0.3687404), wk = 0.0024570 k( 58) = ( 0.4596774 -0.2653949 0.3753250), wk = 0.0024570 k( 59) = ( 0.4677419 -0.2700509 0.3819097), wk = 0.0024570 k( 60) = ( 0.4758064 -0.2747070 0.3884943), wk = 0.0024570 k( 61) = ( 0.4838710 -0.2793630 0.3950790), wk = 0.0024570 k( 62) = ( 0.4919355 -0.2840191 0.4016636), wk = 0.0024570 k( 63) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0024570 k( 64) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0024570 k( 65) = ( 0.5000000 -0.2793630 0.4148329), wk = 0.0024570 k( 66) = ( 0.5000000 -0.2700509 0.4214176), wk = 0.0024570 k( 67) = ( 0.5000000 -0.2607388 0.4280022), wk = 0.0024570 k( 68) = ( 0.5000000 -0.2514267 0.4345869), wk = 0.0024570 k( 69) = ( 0.5000000 -0.2421146 0.4411715), wk = 0.0024570 k( 70) = ( 0.5000000 -0.2328025 0.4477562), wk = 0.0024570 k( 71) = ( 0.5000000 -0.2234904 0.4543408), wk = 0.0024570 k( 72) = ( 0.5000000 -0.2141783 0.4609255), wk = 0.0024570 k( 73) = ( 0.5000000 -0.2048662 0.4675101), wk = 0.0024570 k( 74) = ( 0.5000000 -0.1955541 0.4740948), wk = 0.0024570 k( 75) = ( 0.5000000 -0.1862420 0.4806794), wk = 0.0024570 k( 76) = ( 0.5000000 -0.1769299 0.4872641), wk = 0.0024570 k( 77) = ( 0.5000000 -0.1676178 0.4938487), wk = 0.0024570 k( 78) = ( 0.5000000 -0.1583057 0.5004334), wk = 0.0024570 k( 79) = ( 0.5000000 -0.1489936 0.5070180), wk = 0.0024570 k( 80) = ( 0.5000000 -0.1396815 0.5136027), wk = 0.0024570 k( 81) = ( 0.5000000 -0.1303694 0.5201873), wk = 0.0024570 k( 82) = ( 0.5000000 -0.1210573 0.5267720), wk = 0.0024570 k( 83) = ( 0.5000000 -0.1117452 0.5333566), wk = 0.0024570 k( 84) = ( 0.5000000 -0.1024331 0.5399413), wk = 0.0024570 k( 85) = ( 0.5000000 -0.0931210 0.5465259), wk = 0.0024570 k( 86) = ( 0.5000000 -0.0838089 0.5531106), wk = 0.0024570 k( 87) = ( 0.5000000 -0.0744968 0.5596952), wk = 0.0024570 k( 88) = ( 0.5000000 -0.0651847 0.5662799), wk = 0.0024570 k( 89) = ( 0.5000000 -0.0558726 0.5728645), wk = 0.0024570 k( 90) = ( 0.5000000 -0.0465605 0.5794492), wk = 0.0024570 k( 91) = ( 0.5000000 -0.0372484 0.5860338), wk = 0.0024570 k( 92) = ( 0.5000000 -0.0279363 0.5926185), wk = 0.0024570 k( 93) = ( 0.5000000 -0.0186242 0.5992031), wk = 0.0024570 k( 94) = ( 0.5000000 -0.0093121 0.6057878), wk = 0.0024570 k( 95) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0024570 k( 96) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0024570 k( 97) = ( 0.4943182 0.0098412 0.6123724), wk = 0.0024570 k( 98) = ( 0.4886364 0.0196824 0.6123724), wk = 0.0024570 k( 99) = ( 0.4829545 0.0295236 0.6123724), wk = 0.0024570 k( 100) = ( 0.4772727 0.0393648 0.6123724), wk = 0.0024570 k( 101) = ( 0.4715909 0.0492060 0.6123724), wk = 0.0024570 k( 102) = ( 0.4659091 0.0590472 0.6123724), wk = 0.0024570 k( 103) = ( 0.4602273 0.0688884 0.6123724), wk = 0.0024570 k( 104) = ( 0.4545455 0.0787296 0.6123724), wk = 0.0024570 k( 105) = ( 0.4488636 0.0885708 0.6123724), wk = 0.0024570 k( 106) = ( 0.4431818 0.0984120 0.6123724), wk = 0.0024570 k( 107) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0024570 k( 108) = ( 0.4318182 0.1180944 0.6123724), wk = 0.0024570 k( 109) = ( 0.4261364 0.1279356 0.6123724), wk = 0.0024570 k( 110) = ( 0.4204545 0.1377768 0.6123724), wk = 0.0024570 k( 111) = ( 0.4147727 0.1476180 0.6123724), wk = 0.0024570 k( 112) = ( 0.4090909 0.1574592 0.6123724), wk = 0.0024570 k( 113) = ( 0.4034091 0.1673004 0.6123724), wk = 0.0024570 k( 114) = ( 0.3977273 0.1771416 0.6123724), wk = 0.0024570 k( 115) = ( 0.3920455 0.1869828 0.6123724), wk = 0.0024570 k( 116) = ( 0.3863636 0.1968239 0.6123724), wk = 0.0024570 k( 117) = ( 0.3806818 0.2066652 0.6123724), wk = 0.0024570 k( 118) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0024570 k( 119) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0024570 k( 120) = ( 0.3692308 0.2131755 0.6029513), wk = 0.0024570 k( 121) = ( 0.3634615 0.2098446 0.5935302), wk = 0.0024570 k( 122) = ( 0.3576923 0.2065138 0.5841091), wk = 0.0024570 k( 123) = ( 0.3519231 0.2031829 0.5746880), wk = 0.0024570 k( 124) = ( 0.3461538 0.1998520 0.5652669), wk = 0.0024570 k( 125) = ( 0.3403846 0.1965212 0.5558457), wk = 0.0024570 k( 126) = ( 0.3346154 0.1931903 0.5464246), wk = 0.0024570 k( 127) = ( 0.3288462 0.1898594 0.5370035), wk = 0.0024570 k( 128) = ( 0.3230769 0.1865285 0.5275824), wk = 0.0024570 k( 129) = ( 0.3173077 0.1831977 0.5181613), wk = 0.0024570 k( 130) = ( 0.3115385 0.1798668 0.5087402), wk = 0.0024570 k( 131) = ( 0.3057692 0.1765359 0.4993191), wk = 0.0024570 k( 132) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0024570 k( 133) = ( 0.2942308 0.1698742 0.4804768), wk = 0.0024570 k( 134) = ( 0.2884615 0.1665433 0.4710557), wk = 0.0024570 k( 135) = ( 0.2826923 0.1632125 0.4616346), wk = 0.0024570 k( 136) = ( 0.2769231 0.1598816 0.4522135), wk = 0.0024570 k( 137) = ( 0.2711538 0.1565507 0.4427924), wk = 0.0024570 k( 138) = ( 0.2653846 0.1532199 0.4333713), wk = 0.0024570 k( 139) = ( 0.2596154 0.1498890 0.4239502), wk = 0.0024570 k( 140) = ( 0.2538461 0.1465581 0.4145290), wk = 0.0024570 k( 141) = ( 0.2480769 0.1432273 0.4051079), wk = 0.0024570 k( 142) = ( 0.2423077 0.1398964 0.3956868), wk = 0.0024570 k( 143) = ( 0.2365385 0.1365655 0.3862657), wk = 0.0024570 k( 144) = ( 0.2307692 0.1332347 0.3768446), wk = 0.0024570 k( 145) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0024570 k( 146) = ( 0.2192308 0.1265729 0.3580023), wk = 0.0024570 k( 147) = ( 0.2134615 0.1232421 0.3485812), wk = 0.0024570 k( 148) = ( 0.2076923 0.1199112 0.3391601), wk = 0.0024570 k( 149) = ( 0.2019231 0.1165803 0.3297390), wk = 0.0024570 k( 150) = ( 0.1961538 0.1132495 0.3203179), wk = 0.0024570 k( 151) = ( 0.1903846 0.1099186 0.3108968), wk = 0.0024570 k( 152) = ( 0.1846154 0.1065877 0.3014757), wk = 0.0024570 k( 153) = ( 0.1788462 0.1032569 0.2920546), wk = 0.0024570 k( 154) = ( 0.1730769 0.0999260 0.2826334), wk = 0.0024570 k( 155) = ( 0.1673077 0.0965951 0.2732123), wk = 0.0024570 k( 156) = ( 0.1615385 0.0932643 0.2637912), wk = 0.0024570 k( 157) = ( 0.1557692 0.0899334 0.2543701), wk = 0.0024570 k( 158) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0024570 k( 159) = ( 0.1442308 0.0832717 0.2355279), wk = 0.0024570 k( 160) = ( 0.1384615 0.0799408 0.2261067), wk = 0.0024570 k( 161) = ( 0.1326923 0.0766099 0.2166856), wk = 0.0024570 k( 162) = ( 0.1269231 0.0732791 0.2072645), wk = 0.0024570 k( 163) = ( 0.1211538 0.0699482 0.1978434), wk = 0.0024570 k( 164) = ( 0.1153846 0.0666173 0.1884223), wk = 0.0024570 k( 165) = ( 0.1096154 0.0632865 0.1790012), wk = 0.0024570 k( 166) = ( 0.1038461 0.0599556 0.1695801), wk = 0.0024570 k( 167) = ( 0.0980769 0.0566247 0.1601590), wk = 0.0024570 k( 168) = ( 0.0923077 0.0532939 0.1507378), wk = 0.0024570 k( 169) = ( 0.0865385 0.0499630 0.1413167), wk = 0.0024570 k( 170) = ( 0.0807692 0.0466321 0.1318956), wk = 0.0024570 k( 171) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0024570 k( 172) = ( 0.0692308 0.0399704 0.1130534), wk = 0.0024570 k( 173) = ( 0.0634615 0.0366395 0.1036323), wk = 0.0024570 k( 174) = ( 0.0576923 0.0333087 0.0942111), wk = 0.0024570 k( 175) = ( 0.0519231 0.0299778 0.0847900), wk = 0.0024570 k( 176) = ( 0.0461539 0.0266469 0.0753689), wk = 0.0024570 k( 177) = ( 0.0403846 0.0233161 0.0659478), wk = 0.0024570 k( 178) = ( 0.0346154 0.0199852 0.0565267), wk = 0.0024570 k( 179) = ( 0.0288462 0.0166543 0.0471056), wk = 0.0024570 k( 180) = ( 0.0230769 0.0133235 0.0376845), wk = 0.0024570 k( 181) = ( 0.0173077 0.0099926 0.0282633), wk = 0.0024570 k( 182) = ( 0.0115385 0.0066617 0.0188422), wk = 0.0024570 k( 183) = ( 0.0057692 0.0033309 0.0094211), wk = 0.0024570 k( 184) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024570 k( 185) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024570 k( 186) = ( 0.0094340 0.0054467 0.0038514), wk = 0.0024570 k( 187) = ( 0.0188679 0.0108934 0.0077028), wk = 0.0024570 k( 188) = ( 0.0283019 0.0163401 0.0115542), wk = 0.0024570 k( 189) = ( 0.0377359 0.0217868 0.0154056), wk = 0.0024570 k( 190) = ( 0.0471698 0.0272335 0.0192570), wk = 0.0024570 k( 191) = ( 0.0566038 0.0326802 0.0231084), wk = 0.0024570 k( 192) = ( 0.0660377 0.0381269 0.0269598), wk = 0.0024570 k( 193) = ( 0.0754717 0.0435736 0.0308112), wk = 0.0024570 k( 194) = ( 0.0849057 0.0490203 0.0346626), wk = 0.0024570 k( 195) = ( 0.0943396 0.0544670 0.0385140), wk = 0.0024570 k( 196) = ( 0.1037736 0.0599137 0.0423654), wk = 0.0024570 k( 197) = ( 0.1132076 0.0653604 0.0462168), wk = 0.0024570 k( 198) = ( 0.1226415 0.0708071 0.0500682), wk = 0.0024570 k( 199) = ( 0.1320755 0.0762538 0.0539196), wk = 0.0024570 k( 200) = ( 0.1415094 0.0817005 0.0577710), wk = 0.0024570 k( 201) = ( 0.1509434 0.0871472 0.0616224), wk = 0.0024570 k( 202) = ( 0.1603774 0.0925939 0.0654738), wk = 0.0024570 k( 203) = ( 0.1698113 0.0980406 0.0693252), wk = 0.0024570 k( 204) = ( 0.1792453 0.1034873 0.0731766), wk = 0.0024570 k( 205) = ( 0.1886792 0.1089340 0.0770280), wk = 0.0024570 k( 206) = ( 0.1981132 0.1143807 0.0808794), wk = 0.0024570 k( 207) = ( 0.2075472 0.1198274 0.0847308), wk = 0.0024570 k( 208) = ( 0.2169811 0.1252741 0.0885822), wk = 0.0024570 k( 209) = ( 0.2264151 0.1307208 0.0924336), wk = 0.0024570 k( 210) = ( 0.2358491 0.1361675 0.0962850), wk = 0.0024570 k( 211) = ( 0.2452830 0.1416142 0.1001364), wk = 0.0024570 k( 212) = ( 0.2547170 0.1470609 0.1039878), wk = 0.0024570 k( 213) = ( 0.2641509 0.1525076 0.1078392), wk = 0.0024570 k( 214) = ( 0.2735849 0.1579543 0.1116906), wk = 0.0024570 k( 215) = ( 0.2830189 0.1634010 0.1155420), wk = 0.0024570 k( 216) = ( 0.2924528 0.1688477 0.1193934), wk = 0.0024570 k( 217) = ( 0.3018868 0.1742944 0.1232448), wk = 0.0024570 k( 218) = ( 0.3113207 0.1797411 0.1270962), wk = 0.0024570 k( 219) = ( 0.3207547 0.1851878 0.1309476), wk = 0.0024570 k( 220) = ( 0.3301887 0.1906345 0.1347990), wk = 0.0024570 k( 221) = ( 0.3396226 0.1960812 0.1386504), wk = 0.0024570 k( 222) = ( 0.3490566 0.2015279 0.1425018), wk = 0.0024570 k( 223) = ( 0.3584906 0.2069746 0.1463532), wk = 0.0024570 k( 224) = ( 0.3679245 0.2124213 0.1502046), wk = 0.0024570 k( 225) = ( 0.3773585 0.2178680 0.1540560), wk = 0.0024570 k( 226) = ( 0.3867925 0.2233147 0.1579074), wk = 0.0024570 k( 227) = ( 0.3962264 0.2287614 0.1617588), wk = 0.0024570 k( 228) = ( 0.4056604 0.2342081 0.1656102), wk = 0.0024570 k( 229) = ( 0.4150943 0.2396548 0.1694616), wk = 0.0024570 k( 230) = ( 0.4245283 0.2451015 0.1733130), wk = 0.0024570 k( 231) = ( 0.4339623 0.2505482 0.1771644), wk = 0.0024570 k( 232) = ( 0.4433962 0.2559949 0.1810158), wk = 0.0024570 k( 233) = ( 0.4528302 0.2614416 0.1848672), wk = 0.0024570 k( 234) = ( 0.4622641 0.2668883 0.1887185), wk = 0.0024570 k( 235) = ( 0.4716981 0.2723350 0.1925699), wk = 0.0024570 k( 236) = ( 0.4811321 0.2777817 0.1964213), wk = 0.0024570 k( 237) = ( 0.4905660 0.2832284 0.2002727), wk = 0.0024570 k( 238) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0024570 k( 239) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0024570 k( 240) = ( 0.5032895 0.2791792 0.2094958), wk = 0.0024570 k( 241) = ( 0.5065789 0.2696834 0.2148675), wk = 0.0024570 k( 242) = ( 0.5098684 0.2601875 0.2202392), wk = 0.0024570 k( 243) = ( 0.5131579 0.2506916 0.2256109), wk = 0.0024570 k( 244) = ( 0.5164474 0.2411957 0.2309826), wk = 0.0024570 k( 245) = ( 0.5197368 0.2316998 0.2363543), wk = 0.0024570 k( 246) = ( 0.5230263 0.2222039 0.2417260), wk = 0.0024570 k( 247) = ( 0.5263158 0.2127080 0.2470977), wk = 0.0024570 k( 248) = ( 0.5296053 0.2032121 0.2524693), wk = 0.0024570 k( 249) = ( 0.5328947 0.1937162 0.2578410), wk = 0.0024570 k( 250) = ( 0.5361842 0.1842203 0.2632127), wk = 0.0024570 k( 251) = ( 0.5394737 0.1747244 0.2685844), wk = 0.0024570 k( 252) = ( 0.5427632 0.1652285 0.2739561), wk = 0.0024570 k( 253) = ( 0.5460526 0.1557326 0.2793278), wk = 0.0024570 k( 254) = ( 0.5493421 0.1462367 0.2846995), wk = 0.0024570 k( 255) = ( 0.5526316 0.1367409 0.2900712), wk = 0.0024570 k( 256) = ( 0.5559211 0.1272450 0.2954428), wk = 0.0024570 k( 257) = ( 0.5592105 0.1177491 0.3008145), wk = 0.0024570 k( 258) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0024570 k( 259) = ( 0.5657895 0.0987573 0.3115579), wk = 0.0024570 k( 260) = ( 0.5690789 0.0892614 0.3169296), wk = 0.0024570 k( 261) = ( 0.5723684 0.0797655 0.3223013), wk = 0.0024570 k( 262) = ( 0.5756579 0.0702696 0.3276730), wk = 0.0024570 k( 263) = ( 0.5789474 0.0607737 0.3330447), wk = 0.0024570 k( 264) = ( 0.5822368 0.0512778 0.3384163), wk = 0.0024570 k( 265) = ( 0.5855263 0.0417819 0.3437880), wk = 0.0024570 k( 266) = ( 0.5888158 0.0322860 0.3491597), wk = 0.0024570 k( 267) = ( 0.5921053 0.0227901 0.3545314), wk = 0.0024570 k( 268) = ( 0.5953947 0.0132943 0.3599031), wk = 0.0024570 k( 269) = ( 0.5986842 0.0037984 0.3652748), wk = 0.0024570 k( 270) = ( 0.6019737 -0.0056975 0.3706465), wk = 0.0024570 k( 271) = ( 0.6052632 -0.0151934 0.3760182), wk = 0.0024570 k( 272) = ( 0.6085526 -0.0246893 0.3813898), wk = 0.0024570 k( 273) = ( 0.6118421 -0.0341852 0.3867615), wk = 0.0024570 k( 274) = ( 0.6151316 -0.0436811 0.3921332), wk = 0.0024570 k( 275) = ( 0.6184211 -0.0531770 0.3975049), wk = 0.0024570 k( 276) = ( 0.6217105 -0.0626729 0.4028766), wk = 0.0024570 k( 277) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0024570 k( 278) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0024570 k( 279) = ( 0.6193182 -0.0688884 0.4175267), wk = 0.0024570 k( 280) = ( 0.6136364 -0.0656080 0.4268050), wk = 0.0024570 k( 281) = ( 0.6079545 -0.0623276 0.4360834), wk = 0.0024570 k( 282) = ( 0.6022727 -0.0590472 0.4453618), wk = 0.0024570 k( 283) = ( 0.5965909 -0.0557668 0.4546401), wk = 0.0024570 k( 284) = ( 0.5909091 -0.0524864 0.4639185), wk = 0.0024570 k( 285) = ( 0.5852273 -0.0492060 0.4731969), wk = 0.0024570 k( 286) = ( 0.5795455 -0.0459256 0.4824753), wk = 0.0024570 k( 287) = ( 0.5738636 -0.0426452 0.4917536), wk = 0.0024570 k( 288) = ( 0.5681818 -0.0393648 0.5010320), wk = 0.0024570 k( 289) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0024570 k( 290) = ( 0.5568182 -0.0328040 0.5195887), wk = 0.0024570 k( 291) = ( 0.5511364 -0.0295236 0.5288671), wk = 0.0024570 k( 292) = ( 0.5454545 -0.0262432 0.5381455), wk = 0.0024570 k( 293) = ( 0.5397727 -0.0229628 0.5474238), wk = 0.0024570 k( 294) = ( 0.5340909 -0.0196824 0.5567022), wk = 0.0024570 k( 295) = ( 0.5284091 -0.0164020 0.5659806), wk = 0.0024570 k( 296) = ( 0.5227273 -0.0131216 0.5752590), wk = 0.0024570 k( 297) = ( 0.5170455 -0.0098412 0.5845373), wk = 0.0024570 k( 298) = ( 0.5113636 -0.0065608 0.5938157), wk = 0.0024570 k( 299) = ( 0.5056818 -0.0032804 0.6030941), wk = 0.0024570 k( 300) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0024570 k( 301) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0024570 k( 302) = ( 0.5000000 0.0065608 0.6030941), wk = 0.0024570 k( 303) = ( 0.5000000 0.0131216 0.5938157), wk = 0.0024570 k( 304) = ( 0.5000000 0.0196824 0.5845373), wk = 0.0024570 k( 305) = ( 0.5000000 0.0262432 0.5752590), wk = 0.0024570 k( 306) = ( 0.5000000 0.0328040 0.5659806), wk = 0.0024570 k( 307) = ( 0.5000000 0.0393648 0.5567022), wk = 0.0024570 k( 308) = ( 0.5000000 0.0459256 0.5474238), wk = 0.0024570 k( 309) = ( 0.5000000 0.0524864 0.5381455), wk = 0.0024570 k( 310) = ( 0.5000000 0.0590472 0.5288671), wk = 0.0024570 k( 311) = ( 0.5000000 0.0656080 0.5195887), wk = 0.0024570 k( 312) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0024570 k( 313) = ( 0.5000000 0.0787296 0.5010320), wk = 0.0024570 k( 314) = ( 0.5000000 0.0852904 0.4917536), wk = 0.0024570 k( 315) = ( 0.5000000 0.0918512 0.4824753), wk = 0.0024570 k( 316) = ( 0.5000000 0.0984120 0.4731969), wk = 0.0024570 k( 317) = ( 0.5000000 0.1049728 0.4639185), wk = 0.0024570 k( 318) = ( 0.5000000 0.1115336 0.4546401), wk = 0.0024570 k( 319) = ( 0.5000000 0.1180944 0.4453618), wk = 0.0024570 k( 320) = ( 0.5000000 0.1246552 0.4360834), wk = 0.0024570 k( 321) = ( 0.5000000 0.1312160 0.4268050), wk = 0.0024570 k( 322) = ( 0.5000000 0.1377768 0.4175267), wk = 0.0024570 k( 323) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0024570 k( 324) = ( 0.5000000 0.1508984 0.3989699), wk = 0.0024570 k( 325) = ( 0.5000000 0.1574592 0.3896915), wk = 0.0024570 k( 326) = ( 0.5000000 0.1640200 0.3804132), wk = 0.0024570 k( 327) = ( 0.5000000 0.1705808 0.3711348), wk = 0.0024570 k( 328) = ( 0.5000000 0.1771416 0.3618564), wk = 0.0024570 k( 329) = ( 0.5000000 0.1837024 0.3525781), wk = 0.0024570 k( 330) = ( 0.5000000 0.1902632 0.3432997), wk = 0.0024570 k( 331) = ( 0.5000000 0.1968240 0.3340213), wk = 0.0024570 k( 332) = ( 0.5000000 0.2033847 0.3247430), wk = 0.0024570 k( 333) = ( 0.5000000 0.2099456 0.3154646), wk = 0.0024570 k( 334) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0024570 k( 335) = ( 0.5000000 0.2230672 0.2969078), wk = 0.0024570 k( 336) = ( 0.5000000 0.2296280 0.2876295), wk = 0.0024570 k( 337) = ( 0.5000000 0.2361887 0.2783511), wk = 0.0024570 k( 338) = ( 0.5000000 0.2427495 0.2690727), wk = 0.0024570 k( 339) = ( 0.5000000 0.2493103 0.2597944), wk = 0.0024570 k( 340) = ( 0.5000000 0.2558711 0.2505160), wk = 0.0024570 k( 341) = ( 0.5000000 0.2624319 0.2412376), wk = 0.0024570 k( 342) = ( 0.5000000 0.2689927 0.2319592), wk = 0.0024570 k( 343) = ( 0.5000000 0.2755535 0.2226809), wk = 0.0024570 k( 344) = ( 0.5000000 0.2821143 0.2134025), wk = 0.0024570 k( 345) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0024570 k( 346) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0024570 k( 347) = ( 0.4967105 0.2867760 0.2148675), wk = 0.0024570 k( 348) = ( 0.4934211 0.2848768 0.2256109), wk = 0.0024570 k( 349) = ( 0.4901316 0.2829776 0.2363543), wk = 0.0024570 k( 350) = ( 0.4868421 0.2810784 0.2470976), wk = 0.0024570 k( 351) = ( 0.4835526 0.2791792 0.2578410), wk = 0.0024570 k( 352) = ( 0.4802632 0.2772801 0.2685844), wk = 0.0024570 k( 353) = ( 0.4769737 0.2753809 0.2793278), wk = 0.0024570 k( 354) = ( 0.4736842 0.2734817 0.2900712), wk = 0.0024570 k( 355) = ( 0.4703947 0.2715825 0.3008145), wk = 0.0024570 k( 356) = ( 0.4671053 0.2696833 0.3115579), wk = 0.0024570 k( 357) = ( 0.4638158 0.2677842 0.3223013), wk = 0.0024570 k( 358) = ( 0.4605263 0.2658850 0.3330447), wk = 0.0024570 k( 359) = ( 0.4572368 0.2639858 0.3437880), wk = 0.0024570 k( 360) = ( 0.4539474 0.2620866 0.3545314), wk = 0.0024570 k( 361) = ( 0.4506579 0.2601875 0.3652748), wk = 0.0024570 k( 362) = ( 0.4473684 0.2582883 0.3760182), wk = 0.0024570 k( 363) = ( 0.4440789 0.2563891 0.3867615), wk = 0.0024570 k( 364) = ( 0.4407895 0.2544899 0.3975049), wk = 0.0024570 k( 365) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0024570 k( 366) = ( 0.4342105 0.2506916 0.4189917), wk = 0.0024570 k( 367) = ( 0.4309211 0.2487924 0.4297350), wk = 0.0024570 k( 368) = ( 0.4276316 0.2468932 0.4404784), wk = 0.0024570 k( 369) = ( 0.4243421 0.2449940 0.4512218), wk = 0.0024570 k( 370) = ( 0.4210526 0.2430948 0.4619652), wk = 0.0024570 k( 371) = ( 0.4177632 0.2411957 0.4727085), wk = 0.0024570 k( 372) = ( 0.4144737 0.2392965 0.4834519), wk = 0.0024570 k( 373) = ( 0.4111842 0.2373973 0.4941953), wk = 0.0024570 k( 374) = ( 0.4078947 0.2354981 0.5049387), wk = 0.0024570 k( 375) = ( 0.4046053 0.2335990 0.5156820), wk = 0.0024570 k( 376) = ( 0.4013158 0.2316998 0.5264254), wk = 0.0024570 k( 377) = ( 0.3980263 0.2298006 0.5371688), wk = 0.0024570 k( 378) = ( 0.3947368 0.2279014 0.5479122), wk = 0.0024570 k( 379) = ( 0.3914474 0.2260022 0.5586556), wk = 0.0024570 k( 380) = ( 0.3881579 0.2241031 0.5693989), wk = 0.0024570 k( 381) = ( 0.3848684 0.2222039 0.5801423), wk = 0.0024570 k( 382) = ( 0.3815789 0.2203047 0.5908857), wk = 0.0024570 k( 383) = ( 0.3782895 0.2184055 0.6016291), wk = 0.0024570 k( 384) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0024570 k( 385) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0024570 k( 386) = ( 0.6193182 -0.0820100 0.4082483), wk = 0.0024570 k( 387) = ( 0.6136364 -0.0918512 0.4082483), wk = 0.0024570 k( 388) = ( 0.6079545 -0.1016924 0.4082483), wk = 0.0024570 k( 389) = ( 0.6022727 -0.1115336 0.4082483), wk = 0.0024570 k( 390) = ( 0.5965909 -0.1213748 0.4082483), wk = 0.0024570 k( 391) = ( 0.5909091 -0.1312160 0.4082483), wk = 0.0024570 k( 392) = ( 0.5852273 -0.1410572 0.4082483), wk = 0.0024570 k( 393) = ( 0.5795455 -0.1508984 0.4082483), wk = 0.0024570 k( 394) = ( 0.5738636 -0.1607396 0.4082483), wk = 0.0024570 k( 395) = ( 0.5681818 -0.1705808 0.4082483), wk = 0.0024570 k( 396) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0024570 k( 397) = ( 0.5568182 -0.1902632 0.4082483), wk = 0.0024570 k( 398) = ( 0.5511364 -0.2001043 0.4082483), wk = 0.0024570 k( 399) = ( 0.5454545 -0.2099456 0.4082483), wk = 0.0024570 k( 400) = ( 0.5397727 -0.2197868 0.4082483), wk = 0.0024570 k( 401) = ( 0.5340909 -0.2296279 0.4082483), wk = 0.0024570 k( 402) = ( 0.5284091 -0.2394691 0.4082483), wk = 0.0024570 k( 403) = ( 0.5227273 -0.2493103 0.4082483), wk = 0.0024570 k( 404) = ( 0.5170455 -0.2591515 0.4082483), wk = 0.0024570 k( 405) = ( 0.5113636 -0.2689927 0.4082483), wk = 0.0024570 k( 406) = ( 0.5056818 -0.2788339 0.4082483), wk = 0.0024570 k( 407) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0024570 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024570 k( 2) = ( 0.0080645 0.0000000 0.0080645), wk = 0.0024570 k( 3) = ( 0.0161290 0.0000000 0.0161290), wk = 0.0024570 k( 4) = ( 0.0241936 0.0000000 0.0241936), wk = 0.0024570 k( 5) = ( 0.0322581 0.0000000 0.0322581), wk = 0.0024570 k( 6) = ( 0.0403226 0.0000000 0.0403226), wk = 0.0024570 k( 7) = ( 0.0483871 0.0000000 0.0483871), wk = 0.0024570 k( 8) = ( 0.0564516 0.0000000 0.0564516), wk = 0.0024570 k( 9) = ( 0.0645161 0.0000000 0.0645161), wk = 0.0024570 k( 10) = ( 0.0725806 0.0000000 0.0725806), wk = 0.0024570 k( 11) = ( 0.0806452 0.0000000 0.0806452), wk = 0.0024570 k( 12) = ( 0.0887097 0.0000000 0.0887097), wk = 0.0024570 k( 13) = ( 0.0967742 0.0000000 0.0967742), wk = 0.0024570 k( 14) = ( 0.1048387 -0.0000000 0.1048387), wk = 0.0024570 k( 15) = ( 0.1129032 0.0000000 0.1129032), wk = 0.0024570 k( 16) = ( 0.1209677 -0.0000000 0.1209677), wk = 0.0024570 k( 17) = ( 0.1290323 0.0000000 0.1290323), wk = 0.0024570 k( 18) = ( 0.1370968 0.0000000 0.1370968), wk = 0.0024570 k( 19) = ( 0.1451613 0.0000000 0.1451613), wk = 0.0024570 k( 20) = ( 0.1532258 0.0000000 0.1532258), wk = 0.0024570 k( 21) = ( 0.1612903 0.0000000 0.1612903), wk = 0.0024570 k( 22) = ( 0.1693548 0.0000000 0.1693548), wk = 0.0024570 k( 23) = ( 0.1774194 0.0000000 0.1774194), wk = 0.0024570 k( 24) = ( 0.1854839 0.0000000 0.1854839), wk = 0.0024570 k( 25) = ( 0.1935484 0.0000000 0.1935484), wk = 0.0024570 k( 26) = ( 0.2016129 -0.0000000 0.2016129), wk = 0.0024570 k( 27) = ( 0.2096774 -0.0000000 0.2096774), wk = 0.0024570 k( 28) = ( 0.2177419 -0.0000000 0.2177419), wk = 0.0024570 k( 29) = ( 0.2258064 -0.0000000 0.2258064), wk = 0.0024570 k( 30) = ( 0.2338710 0.0000000 0.2338710), wk = 0.0024570 k( 31) = ( 0.2419355 -0.0000000 0.2419355), wk = 0.0024570 k( 32) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0024570 k( 33) = ( 0.2580645 0.0000000 0.2580645), wk = 0.0024570 k( 34) = ( 0.2661290 0.0000000 0.2661290), wk = 0.0024570 k( 35) = ( 0.2741936 0.0000000 0.2741936), wk = 0.0024570 k( 36) = ( 0.2822581 0.0000000 0.2822581), wk = 0.0024570 k( 37) = ( 0.2903226 0.0000000 0.2903226), wk = 0.0024570 k( 38) = ( 0.2983871 0.0000000 0.2983871), wk = 0.0024570 k( 39) = ( 0.3064516 0.0000000 0.3064516), wk = 0.0024570 k( 40) = ( 0.3145161 0.0000000 0.3145161), wk = 0.0024570 k( 41) = ( 0.3225807 0.0000000 0.3225807), wk = 0.0024570 k( 42) = ( 0.3306452 0.0000000 0.3306452), wk = 0.0024570 k( 43) = ( 0.3387097 0.0000000 0.3387097), wk = 0.0024570 k( 44) = ( 0.3467742 0.0000000 0.3467742), wk = 0.0024570 k( 45) = ( 0.3548387 0.0000000 0.3548387), wk = 0.0024570 k( 46) = ( 0.3629032 0.0000000 0.3629032), wk = 0.0024570 k( 47) = ( 0.3709677 0.0000000 0.3709677), wk = 0.0024570 k( 48) = ( 0.3790323 -0.0000000 0.3790323), wk = 0.0024570 k( 49) = ( 0.3870968 -0.0000000 0.3870968), wk = 0.0024570 k( 50) = ( 0.3951613 -0.0000000 0.3951613), wk = 0.0024570 k( 51) = ( 0.4032258 -0.0000000 0.4032258), wk = 0.0024570 k( 52) = ( 0.4112903 0.0000000 0.4112903), wk = 0.0024570 k( 53) = ( 0.4193548 -0.0000000 0.4193548), wk = 0.0024570 k( 54) = ( 0.4274193 -0.0000000 0.4274193), wk = 0.0024570 k( 55) = ( 0.4354839 -0.0000000 0.4354839), wk = 0.0024570 k( 56) = ( 0.4435484 0.0000000 0.4435484), wk = 0.0024570 k( 57) = ( 0.4516129 -0.0000000 0.4516129), wk = 0.0024570 k( 58) = ( 0.4596774 -0.0000000 0.4596774), wk = 0.0024570 k( 59) = ( 0.4677419 0.0000000 0.4677419), wk = 0.0024570 k( 60) = ( 0.4758064 -0.0000000 0.4758064), wk = 0.0024570 k( 61) = ( 0.4838710 0.0000000 0.4838710), wk = 0.0024570 k( 62) = ( 0.4919355 -0.0000000 0.4919355), wk = 0.0024570 k( 63) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024570 k( 64) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024570 k( 65) = ( 0.5000000 0.0080645 0.5080645), wk = 0.0024570 k( 66) = ( 0.5000000 0.0161290 0.5161290), wk = 0.0024570 k( 67) = ( 0.5000000 0.0241935 0.5241936), wk = 0.0024570 k( 68) = ( 0.5000000 0.0322581 0.5322581), wk = 0.0024570 k( 69) = ( 0.5000000 0.0403226 0.5403226), wk = 0.0024570 k( 70) = ( 0.5000000 0.0483871 0.5483871), wk = 0.0024570 k( 71) = ( 0.5000000 0.0564516 0.5564516), wk = 0.0024570 k( 72) = ( 0.5000000 0.0645161 0.5645161), wk = 0.0024570 k( 73) = ( 0.5000000 0.0725806 0.5725807), wk = 0.0024570 k( 74) = ( 0.5000000 0.0806452 0.5806452), wk = 0.0024570 k( 75) = ( 0.5000000 0.0887097 0.5887097), wk = 0.0024570 k( 76) = ( 0.5000000 0.0967742 0.5967742), wk = 0.0024570 k( 77) = ( 0.5000000 0.1048387 0.6048387), wk = 0.0024570 k( 78) = ( 0.5000000 0.1129032 0.6129032), wk = 0.0024570 k( 79) = ( 0.5000000 0.1209677 0.6209677), wk = 0.0024570 k( 80) = ( 0.5000000 0.1290323 0.6290323), wk = 0.0024570 k( 81) = ( 0.5000000 0.1370968 0.6370968), wk = 0.0024570 k( 82) = ( 0.5000000 0.1451613 0.6451613), wk = 0.0024570 k( 83) = ( 0.5000000 0.1532258 0.6532258), wk = 0.0024570 k( 84) = ( 0.5000000 0.1612903 0.6612903), wk = 0.0024570 k( 85) = ( 0.5000000 0.1693548 0.6693548), wk = 0.0024570 k( 86) = ( 0.5000000 0.1774193 0.6774193), wk = 0.0024570 k( 87) = ( 0.5000000 0.1854839 0.6854839), wk = 0.0024570 k( 88) = ( 0.5000000 0.1935484 0.6935484), wk = 0.0024570 k( 89) = ( 0.5000000 0.2016129 0.7016129), wk = 0.0024570 k( 90) = ( 0.5000000 0.2096774 0.7096774), wk = 0.0024570 k( 91) = ( 0.5000000 0.2177419 0.7177419), wk = 0.0024570 k( 92) = ( 0.5000000 0.2258064 0.7258064), wk = 0.0024570 k( 93) = ( 0.5000000 0.2338710 0.7338710), wk = 0.0024570 k( 94) = ( 0.5000000 0.2419355 0.7419355), wk = 0.0024570 k( 95) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024570 k( 96) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024570 k( 97) = ( 0.4943182 0.2556818 0.7500000), wk = 0.0024570 k( 98) = ( 0.4886364 0.2613636 0.7500000), wk = 0.0024570 k( 99) = ( 0.4829545 0.2670455 0.7500000), wk = 0.0024570 k( 100) = ( 0.4772727 0.2727273 0.7500000), wk = 0.0024570 k( 101) = ( 0.4715909 0.2784091 0.7500000), wk = 0.0024570 k( 102) = ( 0.4659091 0.2840909 0.7500000), wk = 0.0024570 k( 103) = ( 0.4602273 0.2897727 0.7500000), wk = 0.0024570 k( 104) = ( 0.4545455 0.2954545 0.7500000), wk = 0.0024570 k( 105) = ( 0.4488636 0.3011364 0.7500000), wk = 0.0024570 k( 106) = ( 0.4431818 0.3068182 0.7500000), wk = 0.0024570 k( 107) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0024570 k( 108) = ( 0.4318182 0.3181818 0.7500000), wk = 0.0024570 k( 109) = ( 0.4261364 0.3238636 0.7500000), wk = 0.0024570 k( 110) = ( 0.4204545 0.3295455 0.7500000), wk = 0.0024570 k( 111) = ( 0.4147727 0.3352273 0.7500000), wk = 0.0024570 k( 112) = ( 0.4090909 0.3409091 0.7500000), wk = 0.0024570 k( 113) = ( 0.4034091 0.3465909 0.7500000), wk = 0.0024570 k( 114) = ( 0.3977273 0.3522727 0.7500000), wk = 0.0024570 k( 115) = ( 0.3920455 0.3579545 0.7500000), wk = 0.0024570 k( 116) = ( 0.3863636 0.3636364 0.7500000), wk = 0.0024570 k( 117) = ( 0.3806818 0.3693182 0.7500000), wk = 0.0024570 k( 118) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0024570 k( 119) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0024570 k( 120) = ( 0.3692308 0.3692308 0.7384615), wk = 0.0024570 k( 121) = ( 0.3634615 0.3634615 0.7269231), wk = 0.0024570 k( 122) = ( 0.3576923 0.3576923 0.7153846), wk = 0.0024570 k( 123) = ( 0.3519231 0.3519231 0.7038461), wk = 0.0024570 k( 124) = ( 0.3461538 0.3461538 0.6923077), wk = 0.0024570 k( 125) = ( 0.3403846 0.3403846 0.6807692), wk = 0.0024570 k( 126) = ( 0.3346154 0.3346154 0.6692308), wk = 0.0024570 k( 127) = ( 0.3288462 0.3288462 0.6576923), wk = 0.0024570 k( 128) = ( 0.3230769 0.3230769 0.6461539), wk = 0.0024570 k( 129) = ( 0.3173077 0.3173077 0.6346154), wk = 0.0024570 k( 130) = ( 0.3115385 0.3115385 0.6230769), wk = 0.0024570 k( 131) = ( 0.3057692 0.3057692 0.6115385), wk = 0.0024570 k( 132) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0024570 k( 133) = ( 0.2942308 0.2942308 0.5884615), wk = 0.0024570 k( 134) = ( 0.2884615 0.2884615 0.5769231), wk = 0.0024570 k( 135) = ( 0.2826923 0.2826923 0.5653846), wk = 0.0024570 k( 136) = ( 0.2769231 0.2769231 0.5538462), wk = 0.0024570 k( 137) = ( 0.2711538 0.2711538 0.5423077), wk = 0.0024570 k( 138) = ( 0.2653846 0.2653846 0.5307692), wk = 0.0024570 k( 139) = ( 0.2596154 0.2596154 0.5192308), wk = 0.0024570 k( 140) = ( 0.2538461 0.2538461 0.5076923), wk = 0.0024570 k( 141) = ( 0.2480769 0.2480769 0.4961539), wk = 0.0024570 k( 142) = ( 0.2423077 0.2423077 0.4846154), wk = 0.0024570 k( 143) = ( 0.2365385 0.2365385 0.4730769), wk = 0.0024570 k( 144) = ( 0.2307692 0.2307692 0.4615385), wk = 0.0024570 k( 145) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0024570 k( 146) = ( 0.2192308 0.2192308 0.4384615), wk = 0.0024570 k( 147) = ( 0.2134615 0.2134615 0.4269231), wk = 0.0024570 k( 148) = ( 0.2076923 0.2076923 0.4153846), wk = 0.0024570 k( 149) = ( 0.2019231 0.2019231 0.4038461), wk = 0.0024570 k( 150) = ( 0.1961538 0.1961538 0.3923077), wk = 0.0024570 k( 151) = ( 0.1903846 0.1903846 0.3807692), wk = 0.0024570 k( 152) = ( 0.1846154 0.1846154 0.3692308), wk = 0.0024570 k( 153) = ( 0.1788462 0.1788462 0.3576923), wk = 0.0024570 k( 154) = ( 0.1730769 0.1730769 0.3461538), wk = 0.0024570 k( 155) = ( 0.1673077 0.1673077 0.3346154), wk = 0.0024570 k( 156) = ( 0.1615385 0.1615385 0.3230769), wk = 0.0024570 k( 157) = ( 0.1557692 0.1557692 0.3115385), wk = 0.0024570 k( 158) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0024570 k( 159) = ( 0.1442308 0.1442308 0.2884615), wk = 0.0024570 k( 160) = ( 0.1384615 0.1384615 0.2769231), wk = 0.0024570 k( 161) = ( 0.1326923 0.1326923 0.2653846), wk = 0.0024570 k( 162) = ( 0.1269231 0.1269231 0.2538461), wk = 0.0024570 k( 163) = ( 0.1211538 0.1211539 0.2423077), wk = 0.0024570 k( 164) = ( 0.1153846 0.1153846 0.2307692), wk = 0.0024570 k( 165) = ( 0.1096154 0.1096154 0.2192308), wk = 0.0024570 k( 166) = ( 0.1038461 0.1038461 0.2076923), wk = 0.0024570 k( 167) = ( 0.0980769 0.0980769 0.1961539), wk = 0.0024570 k( 168) = ( 0.0923077 0.0923077 0.1846154), wk = 0.0024570 k( 169) = ( 0.0865385 0.0865385 0.1730769), wk = 0.0024570 k( 170) = ( 0.0807692 0.0807692 0.1615385), wk = 0.0024570 k( 171) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0024570 k( 172) = ( 0.0692308 0.0692308 0.1384615), wk = 0.0024570 k( 173) = ( 0.0634615 0.0634615 0.1269231), wk = 0.0024570 k( 174) = ( 0.0576923 0.0576923 0.1153846), wk = 0.0024570 k( 175) = ( 0.0519231 0.0519231 0.1038461), wk = 0.0024570 k( 176) = ( 0.0461539 0.0461539 0.0923077), wk = 0.0024570 k( 177) = ( 0.0403846 0.0403846 0.0807692), wk = 0.0024570 k( 178) = ( 0.0346154 0.0346154 0.0692308), wk = 0.0024570 k( 179) = ( 0.0288462 0.0288462 0.0576923), wk = 0.0024570 k( 180) = ( 0.0230769 0.0230769 0.0461539), wk = 0.0024570 k( 181) = ( 0.0173077 0.0173077 0.0346154), wk = 0.0024570 k( 182) = ( 0.0115385 0.0115385 0.0230769), wk = 0.0024570 k( 183) = ( 0.0057692 0.0057692 0.0115385), wk = 0.0024570 k( 184) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024570 k( 185) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024570 k( 186) = ( 0.0094340 0.0094340 0.0094340), wk = 0.0024570 k( 187) = ( 0.0188679 0.0188679 0.0188679), wk = 0.0024570 k( 188) = ( 0.0283019 0.0283019 0.0283019), wk = 0.0024570 k( 189) = ( 0.0377359 0.0377359 0.0377359), wk = 0.0024570 k( 190) = ( 0.0471698 0.0471698 0.0471698), wk = 0.0024570 k( 191) = ( 0.0566038 0.0566038 0.0566038), wk = 0.0024570 k( 192) = ( 0.0660377 0.0660377 0.0660377), wk = 0.0024570 k( 193) = ( 0.0754717 0.0754717 0.0754717), wk = 0.0024570 k( 194) = ( 0.0849057 0.0849057 0.0849057), wk = 0.0024570 k( 195) = ( 0.0943396 0.0943396 0.0943396), wk = 0.0024570 k( 196) = ( 0.1037736 0.1037736 0.1037736), wk = 0.0024570 k( 197) = ( 0.1132076 0.1132075 0.1132076), wk = 0.0024570 k( 198) = ( 0.1226415 0.1226415 0.1226415), wk = 0.0024570 k( 199) = ( 0.1320755 0.1320755 0.1320755), wk = 0.0024570 k( 200) = ( 0.1415094 0.1415094 0.1415094), wk = 0.0024570 k( 201) = ( 0.1509434 0.1509434 0.1509434), wk = 0.0024570 k( 202) = ( 0.1603774 0.1603774 0.1603774), wk = 0.0024570 k( 203) = ( 0.1698113 0.1698113 0.1698113), wk = 0.0024570 k( 204) = ( 0.1792453 0.1792453 0.1792453), wk = 0.0024570 k( 205) = ( 0.1886792 0.1886792 0.1886793), wk = 0.0024570 k( 206) = ( 0.1981132 0.1981132 0.1981132), wk = 0.0024570 k( 207) = ( 0.2075472 0.2075472 0.2075472), wk = 0.0024570 k( 208) = ( 0.2169811 0.2169811 0.2169811), wk = 0.0024570 k( 209) = ( 0.2264151 0.2264151 0.2264151), wk = 0.0024570 k( 210) = ( 0.2358491 0.2358491 0.2358491), wk = 0.0024570 k( 211) = ( 0.2452830 0.2452830 0.2452830), wk = 0.0024570 k( 212) = ( 0.2547170 0.2547170 0.2547170), wk = 0.0024570 k( 213) = ( 0.2641509 0.2641509 0.2641509), wk = 0.0024570 k( 214) = ( 0.2735849 0.2735849 0.2735849), wk = 0.0024570 k( 215) = ( 0.2830189 0.2830189 0.2830189), wk = 0.0024570 k( 216) = ( 0.2924528 0.2924528 0.2924528), wk = 0.0024570 k( 217) = ( 0.3018868 0.3018868 0.3018868), wk = 0.0024570 k( 218) = ( 0.3113207 0.3113208 0.3113208), wk = 0.0024570 k( 219) = ( 0.3207547 0.3207547 0.3207547), wk = 0.0024570 k( 220) = ( 0.3301887 0.3301887 0.3301887), wk = 0.0024570 k( 221) = ( 0.3396226 0.3396226 0.3396226), wk = 0.0024570 k( 222) = ( 0.3490566 0.3490566 0.3490566), wk = 0.0024570 k( 223) = ( 0.3584906 0.3584906 0.3584906), wk = 0.0024570 k( 224) = ( 0.3679245 0.3679245 0.3679245), wk = 0.0024570 k( 225) = ( 0.3773585 0.3773585 0.3773585), wk = 0.0024570 k( 226) = ( 0.3867925 0.3867925 0.3867924), wk = 0.0024570 k( 227) = ( 0.3962264 0.3962264 0.3962264), wk = 0.0024570 k( 228) = ( 0.4056604 0.4056604 0.4056604), wk = 0.0024570 k( 229) = ( 0.4150943 0.4150943 0.4150943), wk = 0.0024570 k( 230) = ( 0.4245283 0.4245283 0.4245283), wk = 0.0024570 k( 231) = ( 0.4339623 0.4339623 0.4339623), wk = 0.0024570 k( 232) = ( 0.4433962 0.4433962 0.4433962), wk = 0.0024570 k( 233) = ( 0.4528302 0.4528302 0.4528302), wk = 0.0024570 k( 234) = ( 0.4622641 0.4622641 0.4622642), wk = 0.0024570 k( 235) = ( 0.4716981 0.4716981 0.4716981), wk = 0.0024570 k( 236) = ( 0.4811321 0.4811321 0.4811321), wk = 0.0024570 k( 237) = ( 0.4905660 0.4905660 0.4905660), wk = 0.0024570 k( 238) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024570 k( 239) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024570 k( 240) = ( 0.5032895 0.4934211 0.5032895), wk = 0.0024570 k( 241) = ( 0.5065789 0.4868421 0.5065789), wk = 0.0024570 k( 242) = ( 0.5098684 0.4802632 0.5098684), wk = 0.0024570 k( 243) = ( 0.5131579 0.4736842 0.5131579), wk = 0.0024570 k( 244) = ( 0.5164474 0.4671053 0.5164474), wk = 0.0024570 k( 245) = ( 0.5197368 0.4605263 0.5197368), wk = 0.0024570 k( 246) = ( 0.5230263 0.4539474 0.5230263), wk = 0.0024570 k( 247) = ( 0.5263158 0.4473684 0.5263158), wk = 0.0024570 k( 248) = ( 0.5296053 0.4407895 0.5296053), wk = 0.0024570 k( 249) = ( 0.5328947 0.4342105 0.5328947), wk = 0.0024570 k( 250) = ( 0.5361842 0.4276316 0.5361842), wk = 0.0024570 k( 251) = ( 0.5394737 0.4210526 0.5394737), wk = 0.0024570 k( 252) = ( 0.5427632 0.4144737 0.5427632), wk = 0.0024570 k( 253) = ( 0.5460526 0.4078947 0.5460526), wk = 0.0024570 k( 254) = ( 0.5493421 0.4013158 0.5493421), wk = 0.0024570 k( 255) = ( 0.5526316 0.3947368 0.5526316), wk = 0.0024570 k( 256) = ( 0.5559211 0.3881579 0.5559211), wk = 0.0024570 k( 257) = ( 0.5592105 0.3815789 0.5592105), wk = 0.0024570 k( 258) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0024570 k( 259) = ( 0.5657895 0.3684211 0.5657895), wk = 0.0024570 k( 260) = ( 0.5690789 0.3618421 0.5690789), wk = 0.0024570 k( 261) = ( 0.5723684 0.3552632 0.5723684), wk = 0.0024570 k( 262) = ( 0.5756579 0.3486842 0.5756579), wk = 0.0024570 k( 263) = ( 0.5789474 0.3421053 0.5789474), wk = 0.0024570 k( 264) = ( 0.5822368 0.3355263 0.5822368), wk = 0.0024570 k( 265) = ( 0.5855263 0.3289474 0.5855263), wk = 0.0024570 k( 266) = ( 0.5888158 0.3223684 0.5888158), wk = 0.0024570 k( 267) = ( 0.5921053 0.3157895 0.5921053), wk = 0.0024570 k( 268) = ( 0.5953947 0.3092105 0.5953947), wk = 0.0024570 k( 269) = ( 0.5986842 0.3026316 0.5986842), wk = 0.0024570 k( 270) = ( 0.6019737 0.2960526 0.6019737), wk = 0.0024570 k( 271) = ( 0.6052632 0.2894737 0.6052632), wk = 0.0024570 k( 272) = ( 0.6085526 0.2828947 0.6085526), wk = 0.0024570 k( 273) = ( 0.6118421 0.2763158 0.6118421), wk = 0.0024570 k( 274) = ( 0.6151316 0.2697368 0.6151316), wk = 0.0024570 k( 275) = ( 0.6184211 0.2631579 0.6184211), wk = 0.0024570 k( 276) = ( 0.6217105 0.2565789 0.6217105), wk = 0.0024570 k( 277) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0024570 k( 278) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0024570 k( 279) = ( 0.6193182 0.2500000 0.6306818), wk = 0.0024570 k( 280) = ( 0.6136364 0.2500000 0.6363636), wk = 0.0024570 k( 281) = ( 0.6079545 0.2500000 0.6420455), wk = 0.0024570 k( 282) = ( 0.6022727 0.2500000 0.6477273), wk = 0.0024570 k( 283) = ( 0.5965909 0.2500000 0.6534091), wk = 0.0024570 k( 284) = ( 0.5909091 0.2500000 0.6590909), wk = 0.0024570 k( 285) = ( 0.5852273 0.2500000 0.6647727), wk = 0.0024570 k( 286) = ( 0.5795455 0.2500000 0.6704546), wk = 0.0024570 k( 287) = ( 0.5738636 0.2500000 0.6761364), wk = 0.0024570 k( 288) = ( 0.5681818 0.2500000 0.6818182), wk = 0.0024570 k( 289) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0024570 k( 290) = ( 0.5568182 0.2500000 0.6931818), wk = 0.0024570 k( 291) = ( 0.5511364 0.2500000 0.6988636), wk = 0.0024570 k( 292) = ( 0.5454545 0.2500000 0.7045455), wk = 0.0024570 k( 293) = ( 0.5397727 0.2500000 0.7102273), wk = 0.0024570 k( 294) = ( 0.5340909 0.2500000 0.7159091), wk = 0.0024570 k( 295) = ( 0.5284091 0.2500000 0.7215909), wk = 0.0024570 k( 296) = ( 0.5227273 0.2500000 0.7272727), wk = 0.0024570 k( 297) = ( 0.5170455 0.2500000 0.7329545), wk = 0.0024570 k( 298) = ( 0.5113636 0.2500000 0.7386364), wk = 0.0024570 k( 299) = ( 0.5056818 0.2500000 0.7443182), wk = 0.0024570 k( 300) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024570 k( 301) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024570 k( 302) = ( 0.5000000 0.2556818 0.7443182), wk = 0.0024570 k( 303) = ( 0.5000000 0.2613636 0.7386364), wk = 0.0024570 k( 304) = ( 0.5000000 0.2670455 0.7329545), wk = 0.0024570 k( 305) = ( 0.5000000 0.2727273 0.7272727), wk = 0.0024570 k( 306) = ( 0.5000000 0.2784091 0.7215909), wk = 0.0024570 k( 307) = ( 0.5000000 0.2840909 0.7159091), wk = 0.0024570 k( 308) = ( 0.5000000 0.2897727 0.7102273), wk = 0.0024570 k( 309) = ( 0.5000000 0.2954545 0.7045455), wk = 0.0024570 k( 310) = ( 0.5000000 0.3011364 0.6988636), wk = 0.0024570 k( 311) = ( 0.5000000 0.3068182 0.6931818), wk = 0.0024570 k( 312) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0024570 k( 313) = ( 0.5000000 0.3181818 0.6818182), wk = 0.0024570 k( 314) = ( 0.5000000 0.3238636 0.6761364), wk = 0.0024570 k( 315) = ( 0.5000000 0.3295455 0.6704546), wk = 0.0024570 k( 316) = ( 0.5000000 0.3352273 0.6647727), wk = 0.0024570 k( 317) = ( 0.5000000 0.3409091 0.6590909), wk = 0.0024570 k( 318) = ( 0.5000000 0.3465909 0.6534091), wk = 0.0024570 k( 319) = ( 0.5000000 0.3522727 0.6477273), wk = 0.0024570 k( 320) = ( 0.5000000 0.3579545 0.6420455), wk = 0.0024570 k( 321) = ( 0.5000000 0.3636364 0.6363636), wk = 0.0024570 k( 322) = ( 0.5000000 0.3693182 0.6306818), wk = 0.0024570 k( 323) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0024570 k( 324) = ( 0.5000000 0.3806818 0.6193182), wk = 0.0024570 k( 325) = ( 0.5000000 0.3863636 0.6136364), wk = 0.0024570 k( 326) = ( 0.5000000 0.3920455 0.6079546), wk = 0.0024570 k( 327) = ( 0.5000000 0.3977273 0.6022727), wk = 0.0024570 k( 328) = ( 0.5000000 0.4034091 0.5965909), wk = 0.0024570 k( 329) = ( 0.5000000 0.4090909 0.5909091), wk = 0.0024570 k( 330) = ( 0.5000000 0.4147727 0.5852273), wk = 0.0024570 k( 331) = ( 0.5000000 0.4204545 0.5795455), wk = 0.0024570 k( 332) = ( 0.5000000 0.4261364 0.5738636), wk = 0.0024570 k( 333) = ( 0.5000000 0.4318182 0.5681818), wk = 0.0024570 k( 334) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0024570 k( 335) = ( 0.5000000 0.4431818 0.5568182), wk = 0.0024570 k( 336) = ( 0.5000000 0.4488636 0.5511364), wk = 0.0024570 k( 337) = ( 0.5000000 0.4545455 0.5454546), wk = 0.0024570 k( 338) = ( 0.5000000 0.4602273 0.5397727), wk = 0.0024570 k( 339) = ( 0.5000000 0.4659091 0.5340909), wk = 0.0024570 k( 340) = ( 0.5000000 0.4715909 0.5284091), wk = 0.0024570 k( 341) = ( 0.5000000 0.4772727 0.5227273), wk = 0.0024570 k( 342) = ( 0.5000000 0.4829545 0.5170454), wk = 0.0024570 k( 343) = ( 0.5000000 0.4886364 0.5113636), wk = 0.0024570 k( 344) = ( 0.5000000 0.4943182 0.5056818), wk = 0.0024570 k( 345) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024570 k( 346) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024570 k( 347) = ( 0.4967105 0.4967105 0.5065789), wk = 0.0024570 k( 348) = ( 0.4934211 0.4934211 0.5131579), wk = 0.0024570 k( 349) = ( 0.4901316 0.4901316 0.5197368), wk = 0.0024570 k( 350) = ( 0.4868421 0.4868421 0.5263158), wk = 0.0024570 k( 351) = ( 0.4835526 0.4835526 0.5328947), wk = 0.0024570 k( 352) = ( 0.4802632 0.4802632 0.5394737), wk = 0.0024570 k( 353) = ( 0.4769737 0.4769737 0.5460526), wk = 0.0024570 k( 354) = ( 0.4736842 0.4736842 0.5526316), wk = 0.0024570 k( 355) = ( 0.4703947 0.4703947 0.5592105), wk = 0.0024570 k( 356) = ( 0.4671053 0.4671053 0.5657895), wk = 0.0024570 k( 357) = ( 0.4638158 0.4638158 0.5723684), wk = 0.0024570 k( 358) = ( 0.4605263 0.4605263 0.5789474), wk = 0.0024570 k( 359) = ( 0.4572368 0.4572368 0.5855263), wk = 0.0024570 k( 360) = ( 0.4539474 0.4539474 0.5921053), wk = 0.0024570 k( 361) = ( 0.4506579 0.4506579 0.5986842), wk = 0.0024570 k( 362) = ( 0.4473684 0.4473684 0.6052632), wk = 0.0024570 k( 363) = ( 0.4440789 0.4440789 0.6118421), wk = 0.0024570 k( 364) = ( 0.4407895 0.4407895 0.6184211), wk = 0.0024570 k( 365) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0024570 k( 366) = ( 0.4342105 0.4342105 0.6315789), wk = 0.0024570 k( 367) = ( 0.4309211 0.4309211 0.6381579), wk = 0.0024570 k( 368) = ( 0.4276316 0.4276316 0.6447368), wk = 0.0024570 k( 369) = ( 0.4243421 0.4243421 0.6513158), wk = 0.0024570 k( 370) = ( 0.4210526 0.4210526 0.6578947), wk = 0.0024570 k( 371) = ( 0.4177632 0.4177632 0.6644737), wk = 0.0024570 k( 372) = ( 0.4144737 0.4144737 0.6710526), wk = 0.0024570 k( 373) = ( 0.4111842 0.4111842 0.6776316), wk = 0.0024570 k( 374) = ( 0.4078947 0.4078947 0.6842105), wk = 0.0024570 k( 375) = ( 0.4046053 0.4046053 0.6907895), wk = 0.0024570 k( 376) = ( 0.4013158 0.4013158 0.6973684), wk = 0.0024570 k( 377) = ( 0.3980263 0.3980263 0.7039474), wk = 0.0024570 k( 378) = ( 0.3947368 0.3947368 0.7105263), wk = 0.0024570 k( 379) = ( 0.3914474 0.3914474 0.7171053), wk = 0.0024570 k( 380) = ( 0.3881579 0.3881579 0.7236842), wk = 0.0024570 k( 381) = ( 0.3848684 0.3848684 0.7302632), wk = 0.0024570 k( 382) = ( 0.3815789 0.3815789 0.7368421), wk = 0.0024570 k( 383) = ( 0.3782895 0.3782895 0.7434211), wk = 0.0024570 k( 384) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0024570 k( 385) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0024570 k( 386) = ( 0.6193182 0.2386364 0.6193182), wk = 0.0024570 k( 387) = ( 0.6136364 0.2272727 0.6136364), wk = 0.0024570 k( 388) = ( 0.6079545 0.2159091 0.6079545), wk = 0.0024570 k( 389) = ( 0.6022727 0.2045454 0.6022727), wk = 0.0024570 k( 390) = ( 0.5965909 0.1931818 0.5965909), wk = 0.0024570 k( 391) = ( 0.5909091 0.1818182 0.5909091), wk = 0.0024570 k( 392) = ( 0.5852273 0.1704546 0.5852273), wk = 0.0024570 k( 393) = ( 0.5795455 0.1590909 0.5795455), wk = 0.0024570 k( 394) = ( 0.5738636 0.1477273 0.5738636), wk = 0.0024570 k( 395) = ( 0.5681818 0.1363636 0.5681818), wk = 0.0024570 k( 396) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0024570 k( 397) = ( 0.5568182 0.1136364 0.5568182), wk = 0.0024570 k( 398) = ( 0.5511364 0.1022727 0.5511364), wk = 0.0024570 k( 399) = ( 0.5454545 0.0909091 0.5454545), wk = 0.0024570 k( 400) = ( 0.5397727 0.0795455 0.5397727), wk = 0.0024570 k( 401) = ( 0.5340909 0.0681818 0.5340909), wk = 0.0024570 k( 402) = ( 0.5284091 0.0568182 0.5284091), wk = 0.0024570 k( 403) = ( 0.5227273 0.0454546 0.5227273), wk = 0.0024570 k( 404) = ( 0.5170455 0.0340909 0.5170455), wk = 0.0024570 k( 405) = ( 0.5113636 0.0227273 0.5113636), wk = 0.0024570 k( 406) = ( 0.5056818 0.0113636 0.5056818), wk = 0.0024570 k( 407) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024570 Dense grid: 22995 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 10177 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 60, 24) NL pseudopotentials 0.02 Mb ( 30, 48) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 480) G-vector shells 0.00 Mb ( 192) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 60, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 48, 2, 24) The potential is recalculated from file : ./HfC.save/charge-density.dat Starting wfc are 28 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 40.6 secs Computing kpt #: 2 total cpu time spent up to now is 41.0 secs Computing kpt #: 3 total cpu time spent up to now is 41.3 secs Computing kpt #: 4 total cpu time spent up to now is 41.7 secs Computing kpt #: 5 total cpu time spent up to now is 42.0 secs Computing kpt #: 6 total cpu time spent up to now is 42.4 secs Computing kpt #: 7 total cpu time spent up to now is 42.7 secs Computing kpt #: 8 total cpu time spent up to now is 43.1 secs Computing kpt #: 9 total cpu time spent up to now is 43.5 secs Computing kpt #: 10 total cpu time spent up to now is 43.8 secs Computing kpt #: 11 total cpu time spent up to now is 44.2 secs Computing kpt #: 12 total cpu time spent up to now is 44.5 secs Computing kpt #: 13 total cpu time spent up to now is 44.8 secs Computing kpt #: 14 total cpu time spent up to now is 45.2 secs Computing kpt #: 15 total cpu time spent up to now is 45.5 secs Computing kpt #: 16 total cpu time spent up to now is 45.9 secs Computing kpt #: 17 total cpu time spent up to now is 46.2 secs Computing kpt #: 18 total cpu time spent up to now is 46.5 secs Computing kpt #: 19 total cpu time spent up to now is 46.9 secs Computing kpt #: 20 total cpu time spent up to now is 47.2 secs Computing kpt #: 21 total cpu time spent up to now is 47.5 secs Computing kpt #: 22 total cpu time spent up to now is 47.9 secs Computing kpt #: 23 total cpu time spent up to now is 48.2 secs Computing kpt #: 24 total cpu time spent up to now is 48.5 secs Computing kpt #: 25 total cpu time spent up to now is 49.1 secs Computing kpt #: 26 total cpu time spent up to now is 49.7 secs Computing kpt #: 27 total cpu time spent up to now is 50.1 secs Computing kpt #: 28 total cpu time spent up to now is 50.4 secs Computing kpt #: 29 total cpu time spent up to now is 50.7 secs Computing kpt #: 30 total cpu time spent up to now is 51.0 secs Computing kpt #: 31 total cpu time spent up to now is 51.3 secs Computing kpt #: 32 total cpu time spent up to now is 51.7 secs Computing kpt #: 33 total cpu time spent up to now is 51.9 secs Computing kpt #: 34 total cpu time spent up to now is 52.3 secs Computing kpt #: 35 total cpu time spent up to now is 52.6 secs Computing kpt #: 36 total cpu time spent up to now is 53.1 secs Computing kpt #: 37 total cpu time spent up to now is 53.5 secs Computing kpt #: 38 total cpu time spent up to now is 53.8 secs Computing kpt #: 39 total cpu time spent up to now is 54.2 secs Computing kpt #: 40 total cpu time spent up to now is 54.7 secs Computing kpt #: 41 total cpu time spent up to now is 55.0 secs Computing kpt #: 42 total cpu time spent up to now is 55.4 secs Computing kpt #: 43 total cpu time spent up to now is 55.7 secs Computing kpt #: 44 total cpu time spent up to now is 56.4 secs Computing kpt #: 45 total cpu time spent up to now is 56.7 secs Computing kpt #: 46 total cpu time spent up to now is 57.1 secs Computing kpt #: 47 total cpu time spent up to now is 57.4 secs Computing kpt #: 48 total cpu time spent up to now is 57.7 secs Computing kpt #: 49 total cpu time spent up to now is 58.0 secs Computing kpt #: 50 total cpu time spent up to now is 58.5 secs Computing kpt #: 51 total cpu time spent up to now is 59.3 secs Computing kpt #: 52 total cpu time spent up to now is 59.6 secs Computing kpt #: 53 total cpu time spent up to now is 60.2 secs Computing kpt #: 54 total cpu time spent up to now is 60.5 secs Computing kpt #: 55 total cpu time spent up to now is 60.8 secs Computing kpt #: 56 total cpu time spent up to now is 61.2 secs Computing kpt #: 57 total cpu time spent up to now is 61.7 secs Computing kpt #: 58 total cpu time spent up to now is 62.1 secs Computing kpt #: 59 total cpu time spent up to now is 62.4 secs Computing kpt #: 60 total cpu time spent up to now is 62.7 secs Computing kpt #: 61 total cpu time spent up to now is 63.2 secs Computing kpt #: 62 total cpu time spent up to now is 63.6 secs Computing kpt #: 63 total cpu time spent up to now is 63.9 secs Computing kpt #: 64 total cpu time spent up to now is 64.5 secs Computing kpt #: 65 total cpu time spent up to now is 64.9 secs Computing kpt #: 66 total cpu time spent up to now is 65.5 secs Computing kpt #: 67 total cpu time spent up to now is 66.2 secs Computing kpt #: 68 total cpu time spent up to now is 66.6 secs Computing kpt #: 69 total cpu time spent up to now is 66.9 secs Computing kpt #: 70 total cpu time spent up to now is 67.2 secs Computing kpt #: 71 total cpu time spent up to now is 67.5 secs Computing kpt #: 72 total cpu time spent up to now is 67.9 secs Computing kpt #: 73 total cpu time spent up to now is 68.2 secs Computing kpt #: 74 total cpu time spent up to now is 68.5 secs Computing kpt #: 75 total cpu time spent up to now is 68.8 secs Computing kpt #: 76 total cpu time spent up to now is 69.1 secs Computing kpt #: 77 total cpu time spent up to now is 69.5 secs Computing kpt #: 78 total cpu time spent up to now is 69.8 secs Computing kpt #: 79 total cpu time spent up to now is 70.1 secs Computing kpt #: 80 total cpu time spent up to now is 70.6 secs Computing kpt #: 81 total cpu time spent up to now is 70.9 secs Computing kpt #: 82 total cpu time spent up to now is 71.2 secs Computing kpt #: 83 total cpu time spent up to now is 72.0 secs Computing kpt #: 84 total cpu time spent up to now is 72.4 secs Computing kpt #: 85 total cpu time spent up to now is 72.8 secs Computing kpt #: 86 total cpu time spent up to now is 73.1 secs Computing kpt #: 87 total cpu time spent up to now is 73.5 secs Computing kpt #: 88 total cpu time spent up to now is 73.8 secs Computing kpt #: 89 total cpu time spent up to now is 74.1 secs Computing kpt #: 90 total cpu time spent up to now is 74.5 secs Computing kpt #: 91 total cpu time spent up to now is 74.9 secs Computing kpt #: 92 total cpu time spent up to now is 75.2 secs Computing kpt #: 93 total cpu time spent up to now is 75.9 secs Computing kpt #: 94 total cpu time spent up to now is 76.3 secs Computing kpt #: 95 total cpu time spent up to now is 76.6 secs Computing kpt #: 96 total cpu time spent up to now is 77.0 secs Computing kpt #: 97 total cpu time spent up to now is 77.2 secs Computing kpt #: 98 total cpu time spent up to now is 77.5 secs Computing kpt #: 99 total cpu time spent up to now is 77.8 secs Computing kpt #: 100 total cpu time spent up to now is 78.1 secs Computing kpt #: 101 total cpu time spent up to now is 78.4 secs Computing kpt #: 102 total cpu time spent up to now is 78.6 secs Computing kpt #: 103 total cpu time spent up to now is 78.9 secs Computing kpt #: 104 total cpu time spent up to now is 79.3 secs Computing kpt #: 105 total cpu time spent up to now is 79.6 secs Computing kpt #: 106 total cpu time spent up to now is 80.0 secs Computing kpt #: 107 total cpu time spent up to now is 80.5 secs Computing kpt #: 108 total cpu time spent up to now is 80.9 secs Computing kpt #: 109 total cpu time spent up to now is 81.2 secs Computing kpt #: 110 total cpu time spent up to now is 82.1 secs Computing kpt #: 111 total cpu time spent up to now is 82.6 secs Computing kpt #: 112 total cpu time spent up to now is 82.9 secs Computing kpt #: 113 total cpu time spent up to now is 83.3 secs Computing kpt #: 114 total cpu time spent up to now is 83.8 secs Computing kpt #: 115 total cpu time spent up to now is 84.2 secs Computing kpt #: 116 total cpu time spent up to now is 84.6 secs Computing kpt #: 117 total cpu time spent up to now is 85.0 secs Computing kpt #: 118 total cpu time spent up to now is 85.5 secs Computing kpt #: 119 total cpu time spent up to now is 85.9 secs Computing kpt #: 120 total cpu time spent up to now is 86.2 secs Computing kpt #: 121 total cpu time spent up to now is 86.7 secs Computing kpt #: 122 total cpu time spent up to now is 87.0 secs Computing kpt #: 123 total cpu time spent up to now is 87.3 secs Computing kpt #: 124 total cpu time spent up to now is 87.6 secs Computing kpt #: 125 total cpu time spent up to now is 87.9 secs Computing kpt #: 126 total cpu time spent up to now is 88.2 secs Computing kpt #: 127 total cpu time spent up to now is 88.5 secs Computing kpt #: 128 total cpu time spent up to now is 89.1 secs Computing kpt #: 129 total cpu time spent up to now is 89.6 secs Computing kpt #: 130 total cpu time spent up to now is 90.0 secs Computing kpt #: 131 total cpu time spent up to now is 90.5 secs Computing kpt #: 132 total cpu time spent up to now is 91.0 secs Computing kpt #: 133 total cpu time spent up to now is 91.5 secs Computing kpt #: 134 total cpu time spent up to now is 92.0 secs Computing kpt #: 135 total cpu time spent up to now is 92.4 secs Computing kpt #: 136 total cpu time spent up to now is 92.7 secs Computing kpt #: 137 total cpu time spent up to now is 93.0 secs Computing kpt #: 138 total cpu time spent up to now is 93.4 secs Computing kpt #: 139 total cpu time spent up to now is 93.8 secs Computing kpt #: 140 total cpu time spent up to now is 94.4 secs Computing kpt #: 141 total cpu time spent up to now is 95.0 secs Computing kpt #: 142 total cpu time spent up to now is 95.4 secs Computing kpt #: 143 total cpu time spent up to now is 95.9 secs Computing kpt #: 144 total cpu time spent up to now is 96.5 secs Computing kpt #: 145 total cpu time spent up to now is 96.8 secs Computing kpt #: 146 total cpu time spent up to now is 97.2 secs Computing kpt #: 147 total cpu time spent up to now is 98.0 secs Computing kpt #: 148 total cpu time spent up to now is 98.5 secs Computing kpt #: 149 total cpu time spent up to now is 98.9 secs Computing kpt #: 150 total cpu time spent up to now is 99.5 secs Computing kpt #: 151 total cpu time spent up to now is 100.0 secs Computing kpt #: 152 total cpu time spent up to now is 100.3 secs Computing kpt #: 153 total cpu time spent up to now is 100.5 secs Computing kpt #: 154 total cpu time spent up to now is 100.8 secs Computing kpt #: 155 total cpu time spent up to now is 101.1 secs Computing kpt #: 156 total cpu time spent up to now is 101.3 secs Computing kpt #: 157 total cpu time spent up to now is 101.6 secs Computing kpt #: 158 total cpu time spent up to now is 101.9 secs Computing kpt #: 159 total cpu time spent up to now is 102.2 secs Computing kpt #: 160 total cpu time spent up to now is 102.4 secs Computing kpt #: 161 total cpu time spent up to now is 102.9 secs Computing kpt #: 162 total cpu time spent up to now is 103.4 secs Computing kpt #: 163 total cpu time spent up to now is 104.3 secs Computing kpt #: 164 total cpu time spent up to now is 105.0 secs Computing kpt #: 165 total cpu time spent up to now is 105.5 secs Computing kpt #: 166 total cpu time spent up to now is 106.0 secs Computing kpt #: 167 total cpu time spent up to now is 106.3 secs Computing kpt #: 168 total cpu time spent up to now is 107.0 secs Computing kpt #: 169 total cpu time spent up to now is 107.9 secs Computing kpt #: 170 total cpu time spent up to now is 108.3 secs Computing kpt #: 171 total cpu time spent up to now is 108.8 secs Computing kpt #: 172 total cpu time spent up to now is 109.5 secs Computing kpt #: 173 total cpu time spent up to now is 109.9 secs Computing kpt #: 174 total cpu time spent up to now is 110.2 secs Computing kpt #: 175 total cpu time spent up to now is 110.6 secs Computing kpt #: 176 total cpu time spent up to now is 110.9 secs Computing kpt #: 177 total cpu time spent up to now is 111.6 secs Computing kpt #: 178 total cpu time spent up to now is 112.0 secs Computing kpt #: 179 total cpu time spent up to now is 112.3 secs Computing kpt #: 180 total cpu time spent up to now is 112.7 secs Computing kpt #: 181 total cpu time spent up to now is 113.3 secs Computing kpt #: 182 total cpu time spent up to now is 113.9 secs Computing kpt #: 183 total cpu time spent up to now is 114.6 secs Computing kpt #: 184 total cpu time spent up to now is 115.1 secs Computing kpt #: 185 total cpu time spent up to now is 115.5 secs Computing kpt #: 186 total cpu time spent up to now is 115.9 secs Computing kpt #: 187 total cpu time spent up to now is 116.3 secs Computing kpt #: 188 total cpu time spent up to now is 116.6 secs Computing kpt #: 189 total cpu time spent up to now is 117.5 secs Computing kpt #: 190 total cpu time spent up to now is 117.8 secs Computing kpt #: 191 total cpu time spent up to now is 118.2 secs Computing kpt #: 192 total cpu time spent up to now is 118.6 secs Computing kpt #: 193 total cpu time spent up to now is 118.9 secs Computing kpt #: 194 total cpu time spent up to now is 119.3 secs Computing kpt #: 195 total cpu time spent up to now is 119.6 secs Computing kpt #: 196 total cpu time spent up to now is 120.4 secs Computing kpt #: 197 total cpu time spent up to now is 121.4 secs Computing kpt #: 198 total cpu time spent up to now is 121.7 secs Computing kpt #: 199 total cpu time spent up to now is 122.0 secs Computing kpt #: 200 total cpu time spent up to now is 122.3 secs Computing kpt #: 201 total cpu time spent up to now is 122.6 secs Computing kpt #: 202 total cpu time spent up to now is 122.9 secs Computing kpt #: 203 total cpu time spent up to now is 123.6 secs Computing kpt #: 204 total cpu time spent up to now is 123.9 secs Computing kpt #: 205 total cpu time spent up to now is 124.1 secs Computing kpt #: 206 total cpu time spent up to now is 124.4 secs Computing kpt #: 207 total cpu time spent up to now is 124.7 secs Computing kpt #: 208 total cpu time spent up to now is 124.9 secs Computing kpt #: 209 total cpu time spent up to now is 125.2 secs Computing kpt #: 210 total cpu time spent up to now is 125.4 secs Computing kpt #: 211 total cpu time spent up to now is 125.8 secs Computing kpt #: 212 total cpu time spent up to now is 126.2 secs Computing kpt #: 213 total cpu time spent up to now is 126.6 secs Computing kpt #: 214 total cpu time spent up to now is 127.0 secs Computing kpt #: 215 total cpu time spent up to now is 127.3 secs Computing kpt #: 216 total cpu time spent up to now is 127.6 secs Computing kpt #: 217 total cpu time spent up to now is 128.0 secs Computing kpt #: 218 total cpu time spent up to now is 128.4 secs Computing kpt #: 219 total cpu time spent up to now is 128.9 secs Computing kpt #: 220 total cpu time spent up to now is 129.6 secs Computing kpt #: 221 total cpu time spent up to now is 130.2 secs Computing kpt #: 222 total cpu time spent up to now is 130.7 secs Computing kpt #: 223 total cpu time spent up to now is 131.0 secs Computing kpt #: 224 total cpu time spent up to now is 131.3 secs Computing kpt #: 225 total cpu time spent up to now is 131.6 secs Computing kpt #: 226 total cpu time spent up to now is 131.9 secs Computing kpt #: 227 total cpu time spent up to now is 132.2 secs Computing kpt #: 228 total cpu time spent up to now is 132.6 secs Computing kpt #: 229 total cpu time spent up to now is 132.9 secs Computing kpt #: 230 total cpu time spent up to now is 133.2 secs Computing kpt #: 231 total cpu time spent up to now is 133.5 secs Computing kpt #: 232 total cpu time spent up to now is 133.8 secs Computing kpt #: 233 total cpu time spent up to now is 134.1 secs Computing kpt #: 234 total cpu time spent up to now is 134.4 secs Computing kpt #: 235 total cpu time spent up to now is 134.8 secs Computing kpt #: 236 total cpu time spent up to now is 135.1 secs Computing kpt #: 237 total cpu time spent up to now is 135.4 secs Computing kpt #: 238 total cpu time spent up to now is 135.7 secs Computing kpt #: 239 total cpu time spent up to now is 136.2 secs Computing kpt #: 240 total cpu time spent up to now is 136.9 secs Computing kpt #: 241 total cpu time spent up to now is 137.3 secs Computing kpt #: 242 total cpu time spent up to now is 137.7 secs Computing kpt #: 243 total cpu time spent up to now is 138.2 secs Computing kpt #: 244 total cpu time spent up to now is 138.7 secs Computing kpt #: 245 total cpu time spent up to now is 139.0 secs Computing kpt #: 246 total cpu time spent up to now is 139.5 secs Computing kpt #: 247 total cpu time spent up to now is 139.9 secs Computing kpt #: 248 total cpu time spent up to now is 140.3 secs Computing kpt #: 249 total cpu time spent up to now is 140.7 secs Computing kpt #: 250 total cpu time spent up to now is 141.0 secs Computing kpt #: 251 total cpu time spent up to now is 141.3 secs Computing kpt #: 252 total cpu time spent up to now is 141.6 secs Computing kpt #: 253 total cpu time spent up to now is 141.9 secs Computing kpt #: 254 total cpu time spent up to now is 142.3 secs Computing kpt #: 255 total cpu time spent up to now is 142.6 secs Computing kpt #: 256 total cpu time spent up to now is 142.8 secs Computing kpt #: 257 total cpu time spent up to now is 143.1 secs Computing kpt #: 258 total cpu time spent up to now is 143.4 secs Computing kpt #: 259 total cpu time spent up to now is 143.7 secs Computing kpt #: 260 total cpu time spent up to now is 144.0 secs Computing kpt #: 261 total cpu time spent up to now is 144.3 secs Computing kpt #: 262 total cpu time spent up to now is 144.6 secs Computing kpt #: 263 total cpu time spent up to now is 144.9 secs Computing kpt #: 264 total cpu time spent up to now is 145.3 secs Computing kpt #: 265 total cpu time spent up to now is 146.2 secs Computing kpt #: 266 total cpu time spent up to now is 147.1 secs Computing kpt #: 267 total cpu time spent up to now is 147.4 secs Computing kpt #: 268 total cpu time spent up to now is 147.9 secs Computing kpt #: 269 total cpu time spent up to now is 148.3 secs Computing kpt #: 270 total cpu time spent up to now is 148.8 secs Computing kpt #: 271 total cpu time spent up to now is 149.4 secs Computing kpt #: 272 total cpu time spent up to now is 149.8 secs Computing kpt #: 273 total cpu time spent up to now is 150.1 secs Computing kpt #: 274 total cpu time spent up to now is 150.7 secs Computing kpt #: 275 total cpu time spent up to now is 151.1 secs Computing kpt #: 276 total cpu time spent up to now is 151.4 secs Computing kpt #: 277 total cpu time spent up to now is 151.7 secs Computing kpt #: 278 total cpu time spent up to now is 152.3 secs Computing kpt #: 279 total cpu time spent up to now is 152.6 secs Computing kpt #: 280 total cpu time spent up to now is 153.0 secs Computing kpt #: 281 total cpu time spent up to now is 153.5 secs Computing kpt #: 282 total cpu time spent up to now is 153.9 secs Computing kpt #: 283 total cpu time spent up to now is 154.2 secs Computing kpt #: 284 total cpu time spent up to now is 154.5 secs Computing kpt #: 285 total cpu time spent up to now is 154.8 secs Computing kpt #: 286 total cpu time spent up to now is 155.1 secs Computing kpt #: 287 total cpu time spent up to now is 155.4 secs Computing kpt #: 288 total cpu time spent up to now is 155.7 secs Computing kpt #: 289 total cpu time spent up to now is 156.0 secs Computing kpt #: 290 total cpu time spent up to now is 156.3 secs Computing kpt #: 291 total cpu time spent up to now is 156.6 secs Computing kpt #: 292 total cpu time spent up to now is 156.9 secs Computing kpt #: 293 total cpu time spent up to now is 157.2 secs Computing kpt #: 294 total cpu time spent up to now is 157.5 secs Computing kpt #: 295 total cpu time spent up to now is 157.9 secs Computing kpt #: 296 total cpu time spent up to now is 158.3 secs Computing kpt #: 297 total cpu time spent up to now is 158.8 secs Computing kpt #: 298 total cpu time spent up to now is 159.1 secs Computing kpt #: 299 total cpu time spent up to now is 159.7 secs Computing kpt #: 300 total cpu time spent up to now is 160.1 secs Computing kpt #: 301 total cpu time spent up to now is 160.4 secs Computing kpt #: 302 total cpu time spent up to now is 160.9 secs Computing kpt #: 303 total cpu time spent up to now is 161.2 secs Computing kpt #: 304 total cpu time spent up to now is 161.5 secs Computing kpt #: 305 total cpu time spent up to now is 161.9 secs Computing kpt #: 306 total cpu time spent up to now is 162.4 secs Computing kpt #: 307 total cpu time spent up to now is 162.7 secs Computing kpt #: 308 total cpu time spent up to now is 163.0 secs Computing kpt #: 309 total cpu time spent up to now is 163.3 secs Computing kpt #: 310 total cpu time spent up to now is 163.8 secs Computing kpt #: 311 total cpu time spent up to now is 164.2 secs Computing kpt #: 312 total cpu time spent up to now is 164.5 secs Computing kpt #: 313 total cpu time spent up to now is 164.9 secs Computing kpt #: 314 total cpu time spent up to now is 165.4 secs Computing kpt #: 315 total cpu time spent up to now is 165.7 secs Computing kpt #: 316 total cpu time spent up to now is 166.0 secs Computing kpt #: 317 total cpu time spent up to now is 166.3 secs Computing kpt #: 318 total cpu time spent up to now is 166.7 secs Computing kpt #: 319 total cpu time spent up to now is 167.1 secs Computing kpt #: 320 total cpu time spent up to now is 167.4 secs Computing kpt #: 321 total cpu time spent up to now is 168.1 secs Computing kpt #: 322 total cpu time spent up to now is 168.4 secs Computing kpt #: 323 total cpu time spent up to now is 168.8 secs Computing kpt #: 324 total cpu time spent up to now is 169.2 secs Computing kpt #: 325 total cpu time spent up to now is 169.7 secs Computing kpt #: 326 total cpu time spent up to now is 170.2 secs Computing kpt #: 327 total cpu time spent up to now is 171.1 secs Computing kpt #: 328 total cpu time spent up to now is 171.5 secs Computing kpt #: 329 total cpu time spent up to now is 172.2 secs Computing kpt #: 330 total cpu time spent up to now is 172.5 secs Computing kpt #: 331 total cpu time spent up to now is 172.9 secs Computing kpt #: 332 total cpu time spent up to now is 173.3 secs Computing kpt #: 333 total cpu time spent up to now is 173.6 secs Computing kpt #: 334 total cpu time spent up to now is 173.9 secs Computing kpt #: 335 total cpu time spent up to now is 174.2 secs Computing kpt #: 336 total cpu time spent up to now is 174.5 secs Computing kpt #: 337 total cpu time spent up to now is 174.8 secs Computing kpt #: 338 total cpu time spent up to now is 175.1 secs Computing kpt #: 339 total cpu time spent up to now is 175.4 secs Computing kpt #: 340 total cpu time spent up to now is 175.7 secs Computing kpt #: 341 total cpu time spent up to now is 176.0 secs Computing kpt #: 342 total cpu time spent up to now is 176.3 secs Computing kpt #: 343 total cpu time spent up to now is 176.9 secs Computing kpt #: 344 total cpu time spent up to now is 177.2 secs Computing kpt #: 345 total cpu time spent up to now is 177.8 secs Computing kpt #: 346 total cpu time spent up to now is 178.2 secs Computing kpt #: 347 total cpu time spent up to now is 178.6 secs Computing kpt #: 348 total cpu time spent up to now is 178.9 secs Computing kpt #: 349 total cpu time spent up to now is 179.3 secs Computing kpt #: 350 total cpu time spent up to now is 179.7 secs Computing kpt #: 351 total cpu time spent up to now is 180.1 secs Computing kpt #: 352 total cpu time spent up to now is 180.5 secs Computing kpt #: 353 total cpu time spent up to now is 181.0 secs Computing kpt #: 354 total cpu time spent up to now is 181.4 secs Computing kpt #: 355 total cpu time spent up to now is 181.9 secs Computing kpt #: 356 total cpu time spent up to now is 182.3 secs Computing kpt #: 357 total cpu time spent up to now is 182.8 secs Computing kpt #: 358 total cpu time spent up to now is 183.3 secs Computing kpt #: 359 total cpu time spent up to now is 183.7 secs Computing kpt #: 360 total cpu time spent up to now is 184.0 secs Computing kpt #: 361 total cpu time spent up to now is 184.3 secs Computing kpt #: 362 total cpu time spent up to now is 184.6 secs Computing kpt #: 363 total cpu time spent up to now is 184.9 secs Computing kpt #: 364 total cpu time spent up to now is 185.2 secs Computing kpt #: 365 total cpu time spent up to now is 185.5 secs Computing kpt #: 366 total cpu time spent up to now is 185.8 secs Computing kpt #: 367 total cpu time spent up to now is 186.1 secs Computing kpt #: 368 total cpu time spent up to now is 186.9 secs Computing kpt #: 369 total cpu time spent up to now is 187.3 secs Computing kpt #: 370 total cpu time spent up to now is 187.7 secs Computing kpt #: 371 total cpu time spent up to now is 188.1 secs Computing kpt #: 372 total cpu time spent up to now is 188.4 secs Computing kpt #: 373 total cpu time spent up to now is 188.9 secs Computing kpt #: 374 total cpu time spent up to now is 189.3 secs Computing kpt #: 375 total cpu time spent up to now is 189.6 secs Computing kpt #: 376 total cpu time spent up to now is 190.0 secs Computing kpt #: 377 total cpu time spent up to now is 190.4 secs Computing kpt #: 378 total cpu time spent up to now is 190.7 secs Computing kpt #: 379 total cpu time spent up to now is 191.2 secs Computing kpt #: 380 total cpu time spent up to now is 191.5 secs Computing kpt #: 381 total cpu time spent up to now is 191.8 secs Computing kpt #: 382 total cpu time spent up to now is 192.1 secs Computing kpt #: 383 total cpu time spent up to now is 192.4 secs Computing kpt #: 384 total cpu time spent up to now is 192.7 secs Computing kpt #: 385 total cpu time spent up to now is 193.0 secs Computing kpt #: 386 total cpu time spent up to now is 193.3 secs Computing kpt #: 387 total cpu time spent up to now is 193.6 secs Computing kpt #: 388 total cpu time spent up to now is 193.9 secs Computing kpt #: 389 total cpu time spent up to now is 194.2 secs Computing kpt #: 390 total cpu time spent up to now is 194.5 secs Computing kpt #: 391 total cpu time spent up to now is 195.0 secs Computing kpt #: 392 total cpu time spent up to now is 195.5 secs Computing kpt #: 393 total cpu time spent up to now is 195.9 secs Computing kpt #: 394 total cpu time spent up to now is 196.2 secs Computing kpt #: 395 total cpu time spent up to now is 196.5 secs Computing kpt #: 396 total cpu time spent up to now is 196.8 secs Computing kpt #: 397 total cpu time spent up to now is 197.1 secs Computing kpt #: 398 total cpu time spent up to now is 197.5 secs Computing kpt #: 399 total cpu time spent up to now is 197.8 secs Computing kpt #: 400 total cpu time spent up to now is 198.1 secs Computing kpt #: 401 total cpu time spent up to now is 198.4 secs Computing kpt #: 402 total cpu time spent up to now is 198.7 secs Computing kpt #: 403 total cpu time spent up to now is 199.1 secs Computing kpt #: 404 total cpu time spent up to now is 199.4 secs Computing kpt #: 405 total cpu time spent up to now is 199.8 secs Computing kpt #: 406 total cpu time spent up to now is 200.2 secs Computing kpt #: 407 total cpu time spent up to now is 200.5 secs ethr = 6.25E-11, avg # of iterations = 26.6 total cpu time spent up to now is 200.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -50.8110 -50.8110 -25.0777 -25.0777 -17.3010 -17.3010 -17.3010 -17.3010 -0.0789 -0.0789 8.1876 8.1876 8.1876 8.1876 8.2701 8.2701 13.1934 13.1934 13.7871 13.7871 13.7871 13.7871 18.8694 18.8694 k = 0.0081-0.0047 0.0066 ( 1243 PWs) bands (ev): -50.8109 -50.8109 -25.0778 -25.0778 -17.3011 -17.3011 -17.3010 -17.3010 -0.0777 -0.0777 8.1858 8.1858 8.1886 8.1886 8.2699 8.2699 13.1979 13.1979 13.7810 13.7810 13.7906 13.7906 18.8636 18.8636 k = 0.0161-0.0093 0.0132 ( 1251 PWs) bands (ev): -50.8109 -50.8109 -25.0781 -25.0781 -17.3018 -17.3018 -17.3013 -17.3013 -0.0738 -0.0738 8.1808 8.1808 8.1909 8.1909 8.2697 8.2697 13.2115 13.2115 13.7700 13.7700 13.7941 13.7941 18.8587 18.8587 k = 0.0242-0.0140 0.0198 ( 1259 PWs) bands (ev): -50.8109 -50.8109 -25.0785 -25.0785 -17.3028 -17.3028 -17.3019 -17.3019 -0.0674 -0.0674 8.1715 8.1715 8.1946 8.1946 8.2703 8.2703 13.2339 13.2339 13.7532 13.7532 13.7985 13.7985 18.8547 18.8547 k = 0.0323-0.0186 0.0263 ( 1267 PWs) bands (ev): -50.8109 -50.8109 -25.0790 -25.0790 -17.3041 -17.3041 -17.3026 -17.3026 -0.0584 -0.0584 8.1572 8.1572 8.1998 8.1998 8.2728 8.2728 13.2648 13.2648 13.7304 13.7304 13.8044 13.8044 18.8514 18.8514 k = 0.0403-0.0233 0.0329 ( 1271 PWs) bands (ev): -50.8108 -50.8108 -25.0795 -25.0795 -17.3058 -17.3058 -17.3033 -17.3033 -0.0469 -0.0469 8.1375 8.1375 8.2065 8.2065 8.2777 8.2777 13.3038 13.3038 13.7018 13.7018 13.8118 13.8118 18.8486 18.8486 k = 0.0484-0.0279 0.0395 ( 1279 PWs) bands (ev): -50.8107 -50.8107 -25.0802 -25.0802 -17.3078 -17.3078 -17.3042 -17.3042 -0.0328 -0.0328 8.1125 8.1125 8.2147 8.2147 8.2852 8.2852 13.3498 13.3498 13.6684 13.6684 13.8208 13.8208 18.8463 18.8463 k = 0.0565-0.0326 0.0461 ( 1287 PWs) bands (ev): -50.8107 -50.8107 -25.0810 -25.0810 -17.3101 -17.3101 -17.3053 -17.3053 -0.0163 -0.0163 8.0827 8.0827 8.2244 8.2244 8.2951 8.2951 13.4009 13.4009 13.6319 13.6319 13.8315 13.8315 18.8442 18.8442 k = 0.0645-0.0372 0.0527 ( 1287 PWs) bands (ev): -50.8105 -50.8105 -25.0818 -25.0818 -17.3127 -17.3127 -17.3065 -17.3065 0.0027 0.0027 8.0486 8.0486 8.2356 8.2356 8.3073 8.3073 13.4495 13.4495 13.5998 13.5998 13.8440 13.8440 18.8421 18.8421 k = 0.0726-0.0419 0.0593 ( 1287 PWs) bands (ev): -50.8104 -50.8104 -25.0826 -25.0826 -17.3155 -17.3155 -17.3078 -17.3078 0.0241 0.0241 8.0106 8.0106 8.2483 8.2483 8.3216 8.3216 13.4671 13.4671 13.6003 13.6003 13.8585 13.8585 18.8396 18.8396 k = 0.0806-0.0466 0.0658 ( 1287 PWs) bands (ev): -50.8102 -50.8102 -25.0835 -25.0835 -17.3187 -17.3187 -17.3092 -17.3092 0.0478 0.0478 7.9693 7.9693 8.2625 8.2625 8.3379 8.3379 13.4343 13.4343 13.6523 13.6523 13.8752 13.8752 18.8364 18.8364 k = 0.0887-0.0512 0.0724 ( 1299 PWs) bands (ev): -50.8101 -50.8101 -25.0847 -25.0847 -17.3223 -17.3223 -17.3110 -17.3110 0.0739 0.0739 7.9251 7.9251 8.2783 8.2783 8.3561 8.3561 13.3800 13.3800 13.7258 13.7258 13.8954 13.8954 18.8322 18.8322 k = 0.0968-0.0559 0.0790 ( 1299 PWs) bands (ev): -50.8099 -50.8099 -25.0857 -25.0857 -17.3260 -17.3260 -17.3127 -17.3127 0.1022 0.1022 7.8784 7.8784 8.2955 8.2955 8.3761 8.3761 13.3170 13.3170 13.8045 13.8045 13.9224 13.9224 18.8263 18.8263 k = 0.1048-0.0605 0.0856 ( 1299 PWs) bands (ev): -50.8097 -50.8097 -25.0869 -25.0869 -17.3300 -17.3300 -17.3145 -17.3145 0.1328 0.1328 7.8296 7.8296 8.3142 8.3142 8.3980 8.3980 13.2486 13.2486 13.8731 13.8731 13.9683 13.9683 18.8185 18.8185 k = 0.1129-0.0652 0.0922 ( 1299 PWs) bands (ev): -50.8095 -50.8095 -25.0881 -25.0881 -17.3343 -17.3343 -17.3165 -17.3165 0.1655 0.1655 7.7791 7.7791 8.3344 8.3344 8.4216 8.4216 13.1760 13.1760 13.9170 13.9170 14.0463 14.0463 18.8081 18.8081 k = 0.1210-0.0698 0.0988 ( 1299 PWs) bands (ev): -50.8093 -50.8093 -25.0894 -25.0894 -17.3389 -17.3389 -17.3186 -17.3186 0.2002 0.2002 7.7272 7.7272 8.3560 8.3560 8.4470 8.4470 13.1001 13.1001 13.9472 13.9472 14.1444 14.1444 18.7945 18.7945 k = 0.1290-0.0745 0.1054 ( 1299 PWs) bands (ev): -50.8091 -50.8091 -25.0907 -25.0907 -17.3436 -17.3436 -17.3207 -17.3207 0.2369 0.2369 7.6744 7.6744 8.3791 8.3791 8.4741 8.4741 13.0214 13.0214 13.9741 13.9741 14.2520 14.2520 18.7773 18.7773 k = 0.1371-0.0792 0.1119 ( 1307 PWs) bands (ev): -50.8088 -50.8088 -25.0923 -25.0923 -17.3488 -17.3488 -17.3231 -17.3231 0.2755 0.2755 7.6208 7.6208 8.4037 8.4037 8.5028 8.5028 12.9403 12.9403 14.0004 14.0004 14.3654 14.3654 18.7559 18.7559 k = 0.1452-0.0838 0.1185 ( 1307 PWs) bands (ev): -50.8086 -50.8086 -25.0938 -25.0938 -17.3540 -17.3540 -17.3255 -17.3255 0.3160 0.3160 7.5667 7.5667 8.4298 8.4298 8.5332 8.5332 12.8574 12.8574 14.0272 14.0272 14.4833 14.4833 18.7297 18.7297 k = 0.1532-0.0885 0.1251 ( 1307 PWs) bands (ev): -50.8083 -50.8083 -25.0954 -25.0954 -17.3594 -17.3594 -17.3279 -17.3279 0.3581 0.3581 7.5125 7.5125 8.4572 8.4572 8.5653 8.5653 12.7730 12.7730 14.0549 14.0549 14.6048 14.6048 18.6984 18.6984 k = 0.1613-0.0931 0.1317 ( 1307 PWs) bands (ev): -50.8080 -50.8080 -25.0970 -25.0970 -17.3650 -17.3650 -17.3305 -17.3305 0.4019 0.4019 7.4584 7.4584 8.4860 8.4860 8.5989 8.5989 12.6874 12.6874 14.0834 14.0834 14.7292 14.7292 18.6615 18.6615 k = 0.1694-0.0978 0.1383 ( 1303 PWs) bands (ev): -50.8077 -50.8077 -25.0985 -25.0985 -17.3706 -17.3706 -17.3331 -17.3331 0.4472 0.4472 7.4045 7.4045 8.5163 8.5163 8.6340 8.6340 12.6012 12.6012 14.1129 14.1129 14.8561 14.8561 18.6189 18.6189 k = 0.1774-0.1024 0.1449 ( 1303 PWs) bands (ev): -50.8074 -50.8074 -25.1002 -25.1002 -17.3765 -17.3765 -17.3359 -17.3359 0.4939 0.4939 7.3512 7.3512 8.5478 8.5478 8.6707 8.6707 12.5146 12.5146 14.1434 14.1434 14.9847 14.9847 18.5705 18.5705 k = 0.1855-0.1071 0.1514 ( 1303 PWs) bands (ev): -50.8071 -50.8071 -25.1020 -25.1020 -17.3825 -17.3825 -17.3387 -17.3387 0.5419 0.5419 7.2985 7.2985 8.5807 8.5807 8.7089 8.7089 12.4280 12.4280 14.1748 14.1748 15.1144 15.1144 18.5162 18.5162 k = 0.1935-0.1117 0.1580 ( 1307 PWs) bands (ev): -50.8068 -50.8068 -25.1038 -25.1038 -17.3888 -17.3888 -17.3415 -17.3415 0.5911 0.5911 7.2467 7.2467 8.6149 8.6149 8.7486 8.7486 12.3416 12.3416 14.2072 14.2072 15.2446 15.2446 18.4564 18.4564 k = 0.2016-0.1164 0.1646 ( 1307 PWs) bands (ev): -50.8065 -50.8065 -25.1056 -25.1056 -17.3950 -17.3950 -17.3444 -17.3444 0.6413 0.6413 7.1960 7.1960 8.6504 8.6504 8.7896 8.7896 12.2558 12.2558 14.2404 14.2404 15.3745 15.3745 18.3916 18.3916 k = 0.2097-0.1211 0.1712 ( 1299 PWs) bands (ev): -50.8062 -50.8062 -25.1073 -25.1073 -17.4011 -17.4011 -17.3473 -17.3473 0.6925 0.6925 7.1464 7.1464 8.6870 8.6870 8.8320 8.8320 12.1708 12.1708 14.2744 14.2744 15.5029 15.5029 18.3222 18.3222 k = 0.2177-0.1257 0.1778 ( 1299 PWs) bands (ev): -50.8059 -50.8059 -25.1091 -25.1091 -17.4075 -17.4075 -17.3503 -17.3503 0.7444 0.7444 7.0981 7.0981 8.7248 8.7248 8.8758 8.8758 12.0871 12.0871 14.3092 14.3092 15.6288 15.6288 18.2492 18.2492 k = 0.2258-0.1304 0.1844 ( 1299 PWs) bands (ev): -50.8055 -50.8055 -25.1110 -25.1110 -17.4139 -17.4139 -17.3533 -17.3533 0.7970 0.7970 7.0512 7.0512 8.7638 8.7638 8.9208 8.9208 12.0047 12.0047 14.3447 14.3447 15.7505 15.7505 18.1734 18.1734 k = 0.2339-0.1350 0.1910 ( 1299 PWs) bands (ev): -50.8052 -50.8052 -25.1129 -25.1129 -17.4204 -17.4204 -17.3564 -17.3564 0.8501 0.8501 7.0058 7.0058 8.8038 8.8038 8.9670 8.9670 11.9239 11.9239 14.3808 14.3808 15.8662 15.8662 18.0959 18.0959 k = 0.2419-0.1397 0.1975 ( 1299 PWs) bands (ev): -50.8049 -50.8049 -25.1148 -25.1148 -17.4268 -17.4268 -17.3594 -17.3594 0.9035 0.9035 6.9620 6.9620 8.8448 8.8448 9.0144 9.0144 11.8451 11.8451 14.4174 14.4174 15.9735 15.9735 18.0177 18.0177 k = 0.2500-0.1443 0.2041 ( 1299 PWs) bands (ev): -50.8045 -50.8045 -25.1167 -25.1167 -17.4333 -17.4333 -17.3625 -17.3625 0.9572 0.9572 6.9200 6.9200 8.8868 8.8868 9.0628 9.0628 11.7683 11.7683 14.4546 14.4546 16.0695 16.0695 17.9399 17.9399 k = 0.2581-0.1490 0.2107 ( 1299 PWs) bands (ev): -50.8042 -50.8042 -25.1186 -25.1186 -17.4397 -17.4397 -17.3655 -17.3655 1.0109 1.0109 6.8797 6.8797 8.9296 8.9296 9.1123 9.1123 11.6939 11.6939 14.4921 14.4921 16.1507 16.1507 17.8631 17.8631 k = 0.2661-0.1536 0.2173 ( 1283 PWs) bands (ev): -50.8038 -50.8038 -25.1201 -25.1201 -17.4458 -17.4458 -17.3684 -17.3684 1.0646 1.0646 6.8412 6.8412 8.9733 8.9733 9.1627 9.1627 11.6220 11.6220 14.5298 14.5298 16.2135 16.2135 17.7870 17.7870 k = 0.2742-0.1583 0.2239 ( 1283 PWs) bands (ev): -50.8035 -50.8035 -25.1220 -25.1220 -17.4522 -17.4522 -17.3715 -17.3715 1.1180 1.1180 6.8046 6.8046 9.0176 9.0176 9.2139 9.2139 11.5527 11.5527 14.5678 14.5678 16.2546 16.2546 17.7106 17.7106 k = 0.2823-0.1630 0.2305 ( 1283 PWs) bands (ev): -50.8032 -50.8032 -25.1239 -25.1239 -17.4585 -17.4585 -17.3745 -17.3745 1.1710 1.1710 6.7700 6.7700 9.0625 9.0625 9.2659 9.2659 11.4864 11.4864 14.6059 14.6059 16.2719 16.2719 17.6322 17.6322 k = 0.2903-0.1676 0.2370 ( 1283 PWs) bands (ev): -50.8029 -50.8029 -25.1257 -25.1257 -17.4647 -17.4647 -17.3774 -17.3774 1.2235 1.2235 6.7373 6.7373 9.1079 9.1079 9.3185 9.3185 11.4231 11.4231 14.6440 14.6440 16.2647 16.2647 17.5501 17.5501 k = 0.2984-0.1723 0.2436 ( 1283 PWs) bands (ev): -50.8026 -50.8026 -25.1276 -25.1276 -17.4708 -17.4708 -17.3804 -17.3804 1.2752 1.2752 6.7065 6.7065 9.1537 9.1537 9.3716 9.3716 11.3630 11.3630 14.6820 14.6820 16.2346 16.2346 17.4632 17.4632 k = 0.3065-0.1769 0.2502 ( 1283 PWs) bands (ev): -50.8022 -50.8022 -25.1293 -25.1293 -17.4767 -17.4767 -17.3833 -17.3833 1.3261 1.3261 6.6777 6.6777 9.1998 9.1998 9.4252 9.4252 11.3062 11.3062 14.7197 14.7197 16.1846 16.1846 17.3717 17.3717 k = 0.3145-0.1816 0.2568 ( 1291 PWs) bands (ev): -50.8019 -50.8019 -25.1313 -25.1313 -17.4827 -17.4827 -17.3862 -17.3862 1.3760 1.3760 6.6509 6.6509 9.2459 9.2459 9.4790 9.4790 11.2529 11.2529 14.7572 14.7572 16.1180 16.1180 17.2765 17.2765 k = 0.3226-0.1862 0.2634 ( 1283 PWs) bands (ev): -50.8016 -50.8016 -25.1328 -25.1328 -17.4883 -17.4883 -17.3889 -17.3889 1.4247 1.4247 6.6261 6.6261 9.2921 9.2921 9.5330 9.5330 11.2032 11.2032 14.7941 14.7941 16.0387 16.0387 17.1787 17.1787 k = 0.3306-0.1909 0.2700 ( 1283 PWs) bands (ev): -50.8013 -50.8013 -25.1345 -25.1345 -17.4938 -17.4938 -17.3916 -17.3916 1.4722 1.4722 6.6031 6.6031 9.3381 9.3381 9.5869 9.5869 11.1570 11.1570 14.8305 14.8305 15.9497 15.9497 17.0795 17.0795 k = 0.3387-0.1956 0.2766 ( 1283 PWs) bands (ev): -50.8010 -50.8010 -25.1361 -25.1361 -17.4992 -17.4992 -17.3942 -17.3942 1.5182 1.5182 6.5821 6.5821 9.3837 9.3837 9.6407 9.6407 11.1146 11.1146 14.8661 14.8661 15.8539 15.8539 16.9801 16.9801 k = 0.3468-0.2002 0.2831 ( 1283 PWs) bands (ev): -50.8008 -50.8008 -25.1377 -25.1377 -17.5044 -17.5044 -17.3968 -17.3968 1.5626 1.5626 6.5628 6.5628 9.4287 9.4287 9.6940 9.6940 11.0760 11.0760 14.9009 14.9009 15.7534 15.7534 16.8813 16.8813 k = 0.3548-0.2049 0.2897 ( 1282 PWs) bands (ev): -50.8005 -50.8005 -25.1392 -25.1392 -17.5094 -17.5094 -17.3992 -17.3992 1.6054 1.6054 6.5454 6.5454 9.4731 9.4731 9.7469 9.7469 11.0412 11.0412 14.9346 14.9346 15.6500 15.6500 16.7840 16.7840 k = 0.3629-0.2095 0.2963 ( 1274 PWs) bands (ev): -50.8002 -50.8002 -25.1405 -25.1405 -17.5141 -17.5141 -17.4015 -17.4015 1.6465 1.6465 6.5296 6.5296 9.5165 9.5165 9.7989 9.7989 11.0101 11.0101 14.9672 14.9672 15.5454 15.5454 16.6888 16.6888 k = 0.3710-0.2142 0.3029 ( 1282 PWs) bands (ev): -50.8000 -50.8000 -25.1420 -25.1420 -17.5188 -17.5188 -17.4039 -17.4039 1.6856 1.6856 6.5155 6.5155 9.5588 9.5588 9.8500 9.8500 10.9828 10.9828 14.9983 14.9983 15.4409 15.4409 16.5964 16.5964 k = 0.3790-0.2188 0.3095 ( 1282 PWs) bands (ev): -50.7998 -50.7998 -25.1433 -25.1433 -17.5231 -17.5231 -17.4060 -17.4060 1.7227 1.7227 6.5029 6.5029 9.5997 9.5997 9.8999 9.8999 10.9591 10.9591 15.0277 15.0277 15.3378 15.3378 16.5074 16.5074 k = 0.3871-0.2235 0.3161 ( 1290 PWs) bands (ev): -50.7996 -50.7996 -25.1448 -25.1448 -17.5275 -17.5275 -17.4081 -17.4081 1.7577 1.7577 6.4918 6.4918 9.6391 9.6391 9.9483 9.9483 10.9391 10.9391 15.0546 15.0546 15.2377 15.2377 16.4221 16.4221 k = 0.3952-0.2281 0.3226 ( 1290 PWs) bands (ev): -50.7994 -50.7994 -25.1460 -25.1460 -17.5314 -17.5314 -17.4100 -17.4100 1.7906 1.7906 6.4820 6.4820 9.6768 9.6768 9.9950 9.9950 10.9224 10.9224 15.0737 15.0737 15.1466 15.1466 16.3412 16.3412 k = 0.4032-0.2328 0.3292 ( 1290 PWs) bands (ev): -50.7992 -50.7992 -25.1471 -25.1471 -17.5350 -17.5350 -17.4118 -17.4118 1.8213 1.8213 6.4735 6.4735 9.7124 9.7124 10.0398 10.0398 10.9090 10.9090 15.0304 15.0304 15.1198 15.1198 16.2650 16.2650 k = 0.4113-0.2375 0.3358 ( 1290 PWs) bands (ev): -50.7990 -50.7990 -25.1481 -25.1481 -17.5384 -17.5384 -17.4135 -17.4135 1.8497 1.8497 6.4661 6.4661 9.7459 9.7459 10.0824 10.0824 10.8986 10.8986 14.9448 14.9448 15.1378 15.1378 16.1938 16.1938 k = 0.4194-0.2421 0.3424 ( 1278 PWs) bands (ev): -50.7988 -50.7988 -25.1488 -25.1488 -17.5413 -17.5413 -17.4149 -17.4149 1.8758 1.8758 6.4598 6.4598 9.7771 9.7771 10.1224 10.1224 10.8910 10.8910 14.8605 14.8605 15.1576 15.1576 16.1281 16.1281 k = 0.4274-0.2468 0.3490 ( 1278 PWs) bands (ev): -50.7986 -50.7986 -25.1497 -25.1497 -17.5441 -17.5441 -17.4163 -17.4163 1.8994 1.8994 6.4544 6.4544 9.8058 9.8058 10.1597 10.1597 10.8857 10.8857 14.7813 14.7813 15.1759 15.1759 16.0681 16.0681 k = 0.4355-0.2514 0.3556 ( 1274 PWs) bands (ev): -50.7985 -50.7985 -25.1504 -25.1504 -17.5466 -17.5466 -17.4175 -17.4175 1.9207 1.9207 6.4499 6.4499 9.8318 9.8318 10.1940 10.1940 10.8824 10.8824 14.7082 14.7082 15.1923 15.1923 16.0140 16.0140 k = 0.4435-0.2561 0.3622 ( 1278 PWs) bands (ev): -50.7984 -50.7984 -25.1511 -25.1511 -17.5489 -17.5489 -17.4187 -17.4187 1.9395 1.9395 6.4461 6.4461 9.8551 9.8551 10.2249 10.2249 10.8808 10.8808 14.6420 14.6420 15.2066 15.2066 15.9661 15.9661 k = 0.4516-0.2607 0.3687 ( 1278 PWs) bands (ev): -50.7983 -50.7983 -25.1517 -25.1517 -17.5509 -17.5509 -17.4197 -17.4197 1.9559 1.9559 6.4431 6.4431 9.8754 9.8754 10.2523 10.2523 10.8805 10.8805 14.5834 14.5834 15.2187 15.2187 15.9244 15.9244 k = 0.4597-0.2654 0.3753 ( 1286 PWs) bands (ev): -50.7982 -50.7982 -25.1524 -25.1524 -17.5527 -17.5527 -17.4206 -17.4206 1.9697 1.9697 6.4406 6.4406 9.8928 9.8928 10.2759 10.2759 10.8810 10.8810 14.5328 14.5328 15.2286 15.2286 15.8891 15.8891 k = 0.4677-0.2701 0.3819 ( 1286 PWs) bands (ev): -50.7981 -50.7981 -25.1529 -25.1529 -17.5541 -17.5541 -17.4213 -17.4213 1.9811 1.9811 6.4387 6.4387 9.9071 9.9071 10.2956 10.2956 10.8821 10.8821 14.4907 14.4907 15.2365 15.2365 15.8602 15.8602 k = 0.4758-0.2747 0.3885 ( 1286 PWs) bands (ev): -50.7980 -50.7980 -25.1532 -25.1532 -17.5551 -17.5551 -17.4218 -17.4218 1.9899 1.9899 6.4373 6.4373 9.9183 9.9183 10.3110 10.3110 10.8833 10.8833 14.4575 14.4575 15.2424 15.2424 15.8378 15.8378 k = 0.4839-0.2794 0.3951 ( 1298 PWs) bands (ev): -50.7980 -50.7980 -25.1537 -25.1537 -17.5561 -17.5561 -17.4223 -17.4223 1.9962 1.9962 6.4363 6.4363 9.9263 9.9263 10.3222 10.3222 10.8843 10.8843 14.4336 14.4336 15.2465 15.2465 15.8217 15.8217 k = 0.4919-0.2840 0.4017 ( 1298 PWs) bands (ev): -50.7980 -50.7980 -25.1538 -25.1538 -17.5566 -17.5566 -17.4226 -17.4226 2.0000 2.0000 6.4357 6.4357 9.9311 9.9311 10.3289 10.3289 10.8851 10.8851 14.4191 14.4191 15.2489 15.2489 15.8121 15.8121 k = 0.5000-0.2887 0.4082 ( 1298 PWs) bands (ev): -50.7980 -50.7980 -25.1539 -25.1539 -17.5567 -17.5567 -17.4226 -17.4226 2.0013 2.0013 6.4355 6.4355 9.9327 9.9327 10.3312 10.3312 10.8853 10.8853 14.4143 14.4143 15.2497 15.2497 15.8089 15.8089 k = 0.5000-0.2887 0.4082 ( 1298 PWs) bands (ev): -50.7980 -50.7980 -25.1539 -25.1539 -17.5567 -17.5567 -17.4226 -17.4226 2.0013 2.0013 6.4355 6.4355 9.9327 9.9327 10.3312 10.3312 10.8853 10.8853 14.4143 14.4143 15.2497 15.2497 15.8089 15.8089 k = 0.5000-0.2794 0.4148 ( 1298 PWs) bands (ev): -50.7980 -50.7980 -25.1541 -25.1536 -17.5577 -17.5557 -17.4227 -17.4227 1.9941 2.0085 6.4368 6.4376 9.9224 9.9404 10.3281 10.3310 10.8822 10.8871 14.3890 14.4322 15.2221 15.2711 15.7899 15.8321 k = 0.5000-0.2701 0.4214 ( 1298 PWs) bands (ev): -50.7980 -50.7980 -25.1544 -25.1533 -17.5584 -17.5546 -17.4229 -17.4229 1.9869 2.0157 6.4415 6.4432 9.9097 9.9452 10.3223 10.3275 10.8777 10.8877 14.3569 14.4424 15.1928 15.2813 15.7864 15.8521 k = 0.5000-0.2607 0.4280 ( 1290 PWs) bands (ev): -50.7980 -50.7980 -25.1545 -25.1529 -17.5590 -17.5532 -17.4231 -17.4231 1.9799 2.0230 6.4496 6.4522 9.8946 9.9463 10.3142 10.3206 10.8719 10.8870 14.3191 14.4448 15.1651 15.2780 15.8038 15.8690 k = 0.5000-0.2514 0.4346 ( 1290 PWs) bands (ev): -50.7980 -50.7980 -25.1548 -25.1526 -17.5596 -17.5519 -17.4236 -17.4235 1.9729 2.0302 6.4611 6.4645 9.8771 9.9430 10.3047 10.3103 10.8649 10.8853 14.2765 14.4397 15.1403 15.2635 15.8362 15.8850 k = 0.5000-0.2421 0.4412 ( 1286 PWs) bands (ev): -50.7980 -50.7980 -25.1550 -25.1522 -17.5600 -17.5503 -17.4241 -17.4240 1.9660 2.0375 6.4760 6.4803 9.8571 9.9344 10.2947 10.2969 10.8568 10.8826 14.2305 14.4275 15.1191 15.2425 15.8664 15.9014 k = 0.5000-0.2328 0.4478 ( 1282 PWs) bands (ev): -50.7980 -50.7980 -25.1552 -25.1519 -17.5603 -17.5487 -17.4247 -17.4246 1.9593 2.0446 6.4942 6.4994 9.8342 9.9196 10.2808 10.2854 10.8478 10.8790 14.1824 14.4090 15.1015 15.2197 15.8857 15.9190 k = 0.5000-0.2235 0.4543 ( 1280 PWs) bands (ev): -50.7980 -50.7980 -25.1554 -25.1516 -17.5605 -17.5470 -17.4256 -17.4253 1.9527 2.0517 6.5158 6.5218 9.8081 9.8976 10.2623 10.2776 10.8379 10.8747 14.1332 14.3851 15.0872 15.1977 15.9011 15.9379 k = 0.5000-0.2142 0.4609 ( 1284 PWs) bands (ev): -50.7980 -50.7980 -25.1557 -25.1514 -17.5607 -17.5453 -17.4266 -17.4262 1.9462 2.0586 6.5408 6.5475 9.7782 9.8679 10.2422 10.2721 10.8273 10.8698 14.0841 14.3568 15.0758 15.1782 15.9165 15.9582 k = 0.5000-0.2049 0.4675 ( 1284 PWs) bands (ev): -50.7980 -50.7980 -25.1560 -25.1511 -17.5608 -17.5434 -17.4278 -17.4271 1.9399 2.0655 6.5690 6.5765 9.7443 9.8305 10.2209 10.2690 10.8163 10.8644 14.0357 14.3253 15.0669 15.1618 15.9331 15.9800 k = 0.5000-0.1956 0.4741 ( 1288 PWs) bands (ev): -50.7980 -50.7980 -25.1563 -25.1510 -17.5608 -17.5415 -17.4290 -17.4282 1.9338 2.0722 6.6004 6.6088 9.7056 9.7856 10.1992 10.2684 10.8051 10.8585 13.9888 14.2915 15.0601 15.1485 15.9511 16.0029 k = 0.5000-0.1862 0.4807 ( 1288 PWs) bands (ev): -50.7980 -50.7980 -25.1566 -25.1507 -17.5607 -17.5394 -17.4304 -17.4293 1.9279 2.0787 6.6350 6.6442 9.6621 9.7339 10.1778 10.2700 10.7936 10.8523 13.9438 14.2565 15.0550 15.1379 15.9706 16.0270 k = 0.5000-0.1769 0.4873 ( 1292 PWs) bands (ev): -50.7980 -50.7980 -25.1569 -25.1506 -17.5605 -17.5373 -17.4320 -17.4305 1.9221 2.0851 6.6727 6.6827 9.6133 9.6760 10.1570 10.2733 10.7822 10.8459 13.9011 14.2212 15.0514 15.1299 15.9914 16.0521 k = 0.5000-0.1676 0.4938 ( 1290 PWs) bands (ev): -50.7980 -50.7980 -25.1571 -25.1503 -17.5602 -17.5350 -17.4335 -17.4317 1.9166 2.0913 6.7136 6.7242 9.5593 9.6125 10.1374 10.2779 10.7708 10.8393 13.8609 14.1862 15.0490 15.1239 16.0133 16.0780 k = 0.5000-0.1583 0.5004 ( 1290 PWs) bands (ev): -50.7980 -50.7980 -25.1573 -25.1501 -17.5598 -17.5327 -17.4352 -17.4329 1.9114 2.0972 6.7574 6.7688 9.5002 9.5443 10.1192 10.2836 10.7597 10.8326 13.8233 14.1520 15.0475 15.1196 16.0362 16.1044 k = 0.5000-0.1490 0.5070 ( 1290 PWs) bands (ev): -50.7980 -50.7980 -25.1575 -25.1499 -17.5594 -17.5303 -17.4371 -17.4342 1.9063 2.1030 6.8041 6.8162 9.4363 9.4719 10.1025 10.2899 10.7489 10.8259 13.7884 14.1192 15.0469 15.1167 16.0598 16.1311 k = 0.5000-0.1397 0.5136 ( 1286 PWs) bands (ev): -50.7980 -50.7980 -25.1576 -25.1496 -17.5589 -17.5278 -17.4389 -17.4354 1.9016 2.1085 6.8536 6.8664 9.3680 9.3960 10.0874 10.2967 10.7385 10.8193 13.7562 14.0879 15.0469 15.1149 16.0839 16.1580 k = 0.5000-0.1304 0.5202 ( 1286 PWs) bands (ev): -50.7980 -50.7980 -25.1578 -25.1494 -17.5584 -17.5253 -17.4409 -17.4367 1.8971 2.1137 6.9057 6.9193 9.2958 9.3171 10.0737 10.3037 10.7285 10.8127 13.7267 14.0585 15.0474 15.1140 16.1081 16.1847 k = 0.5000-0.1211 0.5268 ( 1284 PWs) bands (ev): -50.7980 -50.7980 -25.1579 -25.1492 -17.5578 -17.5227 -17.4429 -17.4379 1.8928 2.1186 6.9605 6.9747 9.2203 9.2358 10.0615 10.3107 10.7190 10.8063 13.6998 14.0310 15.0484 15.1138 16.1323 16.2110 k = 0.5000-0.1117 0.5334 ( 1284 PWs) bands (ev): -50.7980 -50.7980 -25.1581 -25.1490 -17.5572 -17.5201 -17.4451 -17.4392 1.8889 2.1233 7.0176 7.0325 9.1420 9.1527 10.0505 10.3177 10.7100 10.8001 13.6755 14.0056 15.0496 15.1141 16.1562 16.2367 k = 0.5000-0.1024 0.5399 ( 1284 PWs) bands (ev): -50.7980 -50.7980 -25.1582 -25.1489 -17.5566 -17.5175 -17.4474 -17.4405 1.8852 2.1276 7.0769 7.0925 9.0617 9.0683 10.0408 10.3245 10.7016 10.7942 13.6535 13.9822 15.0510 15.1147 16.1794 16.2615 k = 0.5000-0.0931 0.5465 ( 1282 PWs) bands (ev): -50.7980 -50.7980 -25.1583 -25.1487 -17.5560 -17.5148 -17.4496 -17.4417 1.8818 2.1316 7.1381 7.1544 8.9799 8.9832 10.0322 10.3310 10.6939 10.7886 13.6339 13.9611 15.0525 15.1156 16.2018 16.2852 k = 0.5000-0.0838 0.5531 ( 1278 PWs) bands (ev): -50.7979 -50.7979 -25.1584 -25.1485 -17.5554 -17.5121 -17.4519 -17.4427 1.8787 2.1353 7.2009 7.2179 8.8973 8.8979 10.0247 10.3371 10.6868 10.7834 13.6166 13.9420 15.0541 15.1167 16.2229 16.3075 k = 0.5000-0.0745 0.5597 ( 1278 PWs) bands (ev): -50.7979 -50.7979 -25.1585 -25.1483 -17.5548 -17.5095 -17.4542 -17.4438 1.8760 2.1386 7.2648 7.2826 8.8133 8.8147 10.0181 10.3427 10.6804 10.7786 13.6013 13.9251 15.0557 15.1179 16.2427 16.3281 k = 0.5000-0.0652 0.5663 ( 1274 PWs) bands (ev): -50.7979 -50.7979 -25.1585 -25.1482 -17.5542 -17.5069 -17.4564 -17.4447 1.8735 2.1416 7.3293 7.3479 8.7299 8.7330 10.0124 10.3478 10.6747 10.7742 13.5881 13.9103 15.0572 15.1190 16.2608 16.3469 k = 0.5000-0.0559 0.5729 ( 1274 PWs) bands (ev): -50.7979 -50.7979 -25.1586 -25.1481 -17.5538 -17.5044 -17.4587 -17.4456 1.8714 2.1442 7.3936 7.4130 8.6490 8.6531 10.0076 10.3524 10.6697 10.7704 13.5768 13.8975 15.0586 15.1202 16.2770 16.3637 k = 0.5000-0.0466 0.5794 ( 1278 PWs) bands (ev): -50.7979 -50.7979 -25.1588 -25.1481 -17.5534 -17.5020 -17.4609 -17.4464 1.8696 2.1464 7.4564 7.4768 8.5717 8.5765 10.0035 10.3563 10.6655 10.7671 13.5675 13.8868 15.0599 15.1212 16.2910 16.3782 k = 0.5000-0.0372 0.5860 ( 1278 PWs) bands (ev): -50.7979 -50.7979 -25.1588 -25.1480 -17.5530 -17.4999 -17.4629 -17.4471 1.8681 2.1482 7.5160 7.5374 8.5001 8.5051 10.0003 10.3595 10.6620 10.7644 13.5599 13.8780 15.0610 15.1221 16.3028 16.3903 k = 0.5000-0.0279 0.5926 ( 1270 PWs) bands (ev): -50.7979 -50.7979 -25.1587 -25.1478 -17.5526 -17.4979 -17.4646 -17.4475 1.8669 2.1496 7.5698 7.5923 8.4369 8.4417 9.9977 10.3621 10.6593 10.7622 13.5540 13.8712 15.0618 15.1228 16.3122 16.3999 k = 0.5000-0.0186 0.5992 ( 1266 PWs) bands (ev): -50.7979 -50.7979 -25.1586 -25.1476 -17.5523 -17.4963 -17.4659 -17.4478 1.8661 2.1506 7.6141 7.6376 8.3859 8.3902 9.9960 10.3639 10.6573 10.7607 13.5499 13.8664 15.0625 15.1233 16.3189 16.4069 k = 0.5000-0.0093 0.6058 ( 1256 PWs) bands (ev): -50.7979 -50.7979 -25.1585 -25.1474 -17.5522 -17.4953 -17.4666 -17.4477 1.8656 2.1513 7.6438 7.6682 8.3521 8.3559 9.9949 10.3651 10.6562 10.7597 13.5474 13.8635 15.0629 15.1236 16.3230 16.4110 k = 0.5000 0.0000 0.6124 ( 1256 PWs) bands (ev): -50.7979 -50.7979 -25.1585 -25.1474 -17.5521 -17.4950 -17.4669 -17.4478 1.8655 2.1515 7.6544 7.6792 8.3401 8.3437 9.9945 10.3654 10.6558 10.7594 13.5466 13.8626 15.0630 15.1237 16.3244 16.4125 k = 0.5000 0.0000 0.6124 ( 1256 PWs) bands (ev): -50.7979 -50.7979 -25.1585 -25.1474 -17.5521 -17.4950 -17.4669 -17.4478 1.8655 2.1515 7.6544 7.6792 8.3401 8.3437 9.9945 10.3654 10.6558 10.7594 13.5466 13.8626 15.0630 15.1237 16.3244 16.4125 k = 0.4943 0.0098 0.6124 ( 1256 PWs) bands (ev): -50.7979 -50.7979 -25.1585 -25.1474 -17.5521 -17.4952 -17.4667 -17.4477 1.8653 2.1510 7.6492 7.6744 8.3441 8.3499 9.9936 10.3646 10.6580 10.7605 13.5476 13.8633 15.0603 15.1237 16.3240 16.4169 k = 0.4886 0.0197 0.6124 ( 1261 PWs) bands (ev): -50.7979 -50.7979 -25.1585 -25.1475 -17.5523 -17.4957 -17.4662 -17.4475 1.8647 2.1497 7.6346 7.6602 8.3556 8.3684 9.9908 10.3621 10.6645 10.7637 13.5509 13.8658 15.0518 15.1233 16.3232 16.4300 k = 0.4830 0.0295 0.6124 ( 1269 PWs) bands (ev): -50.7979 -50.7979 -25.1586 -25.1476 -17.5525 -17.4966 -17.4654 -17.4471 1.8637 2.1476 7.6123 7.6378 8.3739 8.3973 9.9859 10.3575 10.6747 10.7689 13.5567 13.8703 15.0375 15.1218 16.3236 16.4504 k = 0.4773 0.0394 0.6124 ( 1277 PWs) bands (ev): -50.7980 -50.7980 -25.1587 -25.1478 -17.5528 -17.4977 -17.4643 -17.4466 1.8625 2.1449 7.5841 7.6090 8.3981 8.4347 9.9789 10.3504 10.6884 10.7759 13.5654 13.8770 15.0183 15.1179 16.3265 16.4769 k = 0.4716 0.0492 0.6124 ( 1273 PWs) bands (ev): -50.7980 -50.7980 -25.1585 -25.1476 -17.5530 -17.4989 -17.4628 -17.4457 1.8611 2.1416 7.5520 7.5759 8.4267 8.4786 9.9699 10.3403 10.7048 10.7850 13.5770 13.8862 14.9947 15.1108 16.3328 16.5083 k = 0.4659 0.0590 0.6124 ( 1274 PWs) bands (ev): -50.7980 -50.7980 -25.1584 -25.1476 -17.5533 -17.5001 -17.4613 -17.4447 1.8595 2.1378 7.5172 7.5400 8.4587 8.5275 9.9586 10.3269 10.7235 10.7962 13.5917 13.8981 14.9672 15.1000 16.3430 16.5437 k = 0.4602 0.0689 0.6124 ( 1274 PWs) bands (ev): -50.7980 -50.7980 -25.1583 -25.1476 -17.5536 -17.5014 -17.4597 -17.4436 1.8578 2.1336 7.4812 7.5027 8.4931 8.5800 9.9453 10.3097 10.7438 10.8097 13.6096 13.9127 14.9366 15.0850 16.3573 16.5824 k = 0.4545 0.0787 0.6124 ( 1276 PWs) bands (ev): -50.7980 -50.7980 -25.1581 -25.1476 -17.5540 -17.5028 -17.4581 -17.4425 1.8560 2.1290 7.4448 7.4651 8.5291 8.6354 9.9301 10.2886 10.7650 10.8255 13.6306 13.9301 14.9031 15.0659 16.3756 16.6239 k = 0.4489 0.0886 0.6124 ( 1272 PWs) bands (ev): -50.7980 -50.7980 -25.1579 -25.1474 -17.5544 -17.5040 -17.4564 -17.4412 1.8542 2.1243 7.4089 7.4279 8.5660 8.6927 9.9131 10.2636 10.7866 10.8436 13.6545 13.9503 14.8672 15.0427 16.3977 16.6678 k = 0.4432 0.0984 0.6124 ( 1274 PWs) bands (ev): -50.7981 -50.7981 -25.1578 -25.1474 -17.5548 -17.5052 -17.4548 -17.4400 1.8524 2.1194 7.3741 7.3919 8.6034 8.7514 9.8944 10.2347 10.8079 10.8636 13.6814 13.9732 14.8295 15.0157 16.4233 16.7135 k = 0.4375 0.1083 0.6124 ( 1274 PWs) bands (ev): -50.7981 -50.7981 -25.1576 -25.1474 -17.5553 -17.5064 -17.4532 -17.4388 1.8505 2.1145 7.3409 7.3575 8.6407 8.8110 9.8745 10.2022 10.8286 10.8851 13.7110 13.9986 14.7902 14.9852 16.4521 16.7606 k = 0.4318 0.1181 0.6124 ( 1274 PWs) bands (ev): -50.7981 -50.7981 -25.1575 -25.1473 -17.5557 -17.5075 -17.4517 -17.4375 1.8488 2.1097 7.3096 7.3251 8.6776 8.8711 9.8536 10.1664 10.8485 10.9074 13.7431 14.0264 14.7499 14.9516 16.4837 16.8090 k = 0.4261 0.1279 0.6124 ( 1271 PWs) bands (ev): -50.7981 -50.7981 -25.1573 -25.1472 -17.5561 -17.5086 -17.4503 -17.4363 1.8472 2.1049 7.2808 7.2950 8.7136 8.9311 9.8322 10.1276 10.8673 10.9297 13.7774 14.0562 14.7090 14.9152 16.5179 16.8582 k = 0.4205 0.1378 0.6124 ( 1275 PWs) bands (ev): -50.7981 -50.7981 -25.1572 -25.1473 -17.5566 -17.5096 -17.4490 -17.4353 1.8456 2.1005 7.2545 7.2674 8.7482 8.9907 9.8107 10.0865 10.8850 10.9515 13.8135 14.0874 14.6681 14.8765 16.5543 16.9080 k = 0.4148 0.1476 0.6124 ( 1277 PWs) bands (ev): -50.7982 -50.7982 -25.1571 -25.1473 -17.5570 -17.5104 -17.4478 -17.4343 1.8443 2.0963 7.2309 7.2427 8.7810 9.0491 9.7897 10.0435 10.9013 10.9720 13.8511 14.1195 14.6282 14.8360 16.5928 16.9578 k = 0.4091 0.1575 0.6124 ( 1276 PWs) bands (ev): -50.7982 -50.7982 -25.1570 -25.1472 -17.5574 -17.5112 -17.4467 -17.4334 1.8430 2.0925 7.2103 7.2208 8.8114 9.1058 9.7700 9.9995 10.9160 10.9908 13.8896 14.1514 14.5903 14.7941 16.6330 17.0067 k = 0.4034 0.1673 0.6124 ( 1274 PWs) bands (ev): -50.7982 -50.7982 -25.1568 -25.1472 -17.5576 -17.5118 -17.4458 -17.4326 1.8420 2.0892 7.1928 7.2021 8.8389 9.1596 9.7523 9.9553 10.9289 11.0075 13.9284 14.1813 14.5564 14.7512 16.6747 17.0511 k = 0.3977 0.1771 0.6124 ( 1274 PWs) bands (ev): -50.7982 -50.7982 -25.1567 -25.1471 -17.5579 -17.5123 -17.4450 -17.4320 1.8411 2.0864 7.1784 7.1865 8.8627 9.2093 9.7376 9.9121 10.9397 11.0216 13.9666 14.2069 14.5292 14.7081 16.7179 17.0732 k = 0.3920 0.1870 0.6124 ( 1276 PWs) bands (ev): -50.7982 -50.7982 -25.1567 -25.1472 -17.5581 -17.5128 -17.4444 -17.4315 1.8404 2.0842 7.1672 7.1743 8.8822 9.2529 9.7268 9.8717 10.9484 11.0328 14.0027 14.2248 14.5128 14.6654 16.7622 17.0490 k = 0.3864 0.1968 0.6124 ( 1284 PWs) bands (ev): -50.7982 -50.7982 -25.1568 -25.1473 -17.5584 -17.5132 -17.4441 -17.4313 1.8399 2.0825 7.1592 7.1654 8.8967 9.2877 9.7208 9.8369 10.9547 11.0410 14.0342 14.2329 14.5109 14.6241 16.8072 17.0059 k = 0.3807 0.2067 0.6124 ( 1288 PWs) bands (ev): -50.7982 -50.7982 -25.1568 -25.1474 -17.5585 -17.5134 -17.4439 -17.4311 1.8396 2.0815 7.1545 7.1600 8.9057 9.3105 9.7192 9.8118 10.9585 11.0460 14.0571 14.2330 14.5237 14.5861 16.8513 16.9611 k = 0.3750 0.2165 0.6124 ( 1288 PWs) bands (ev): -50.7982 -50.7982 -25.1568 -25.1474 -17.5585 -17.5134 -17.4438 -17.4311 1.8395 2.0812 7.1529 7.1582 8.9087 9.3185 9.7194 9.8022 10.9598 11.0477 14.0657 14.2317 14.5416 14.5601 16.8798 16.9322 k = 0.3750 0.2165 0.6124 ( 1288 PWs) bands (ev): -50.7982 -50.7982 -25.1568 -25.1474 -17.5585 -17.5134 -17.4438 -17.4311 1.8395 2.0812 7.1529 7.1582 8.9087 9.3185 9.7194 9.8022 10.9598 11.0477 14.0657 14.2317 14.5416 14.5601 16.8798 16.9322 k = 0.3692 0.2132 0.6030 ( 1288 PWs) bands (ev): -50.7983 -50.7983 -25.1566 -25.1470 -17.5581 -17.5112 -17.4443 -17.4305 1.8291 2.0753 7.2101 7.2152 8.8275 9.2291 9.6874 9.7670 11.0093 11.0969 14.0056 14.1891 14.5718 14.5960 16.9179 17.0082 k = 0.3635 0.2098 0.5935 ( 1294 PWs) bands (ev): -50.7984 -50.7984 -25.1565 -25.1467 -17.5577 -17.5093 -17.4446 -17.4298 1.8180 2.0680 7.2679 7.2728 8.7456 9.1379 9.6552 9.7318 11.0655 11.1524 13.9450 14.1376 14.6123 14.6341 16.9500 17.0839 k = 0.3577 0.2065 0.5841 ( 1290 PWs) bands (ev): -50.7984 -50.7984 -25.1561 -25.1462 -17.5571 -17.5074 -17.4444 -17.4287 1.8062 2.0592 7.3261 7.3308 8.6633 9.0457 9.6229 9.6966 11.1281 11.2141 13.8841 14.0815 14.6581 14.6733 16.9763 17.1585 k = 0.3519 0.2032 0.5747 ( 1292 PWs) bands (ev): -50.7985 -50.7985 -25.1558 -25.1458 -17.5565 -17.5057 -17.4440 -17.4276 1.7936 2.0489 7.3843 7.3889 8.5810 8.9531 9.5905 9.6615 11.1974 11.2824 13.8234 14.0231 14.7065 14.7128 16.9974 17.2305 k = 0.3462 0.1999 0.5653 ( 1290 PWs) bands (ev): -50.7986 -50.7986 -25.1554 -25.1453 -17.5558 -17.5041 -17.4432 -17.4262 1.7802 2.0370 7.4424 7.4469 8.4991 8.8606 9.5581 9.6266 11.2731 11.3572 13.7630 13.9637 14.7516 14.7555 17.0137 17.2967 k = 0.3404 0.1965 0.5558 ( 1292 PWs) bands (ev): -50.7987 -50.7987 -25.1550 -25.1448 -17.5550 -17.5028 -17.4421 -17.4247 1.7660 2.0235 7.5002 7.5046 8.4180 8.7687 9.5256 9.5919 11.3553 11.4386 13.7032 13.9039 14.7889 14.8037 17.0264 17.3511 k = 0.3346 0.1932 0.5464 ( 1292 PWs) bands (ev): -50.7988 -50.7988 -25.1544 -25.1442 -17.5541 -17.5016 -17.4406 -17.4230 1.7508 2.0083 7.5575 7.5616 8.3381 8.6779 9.4931 9.5574 11.4438 11.5266 13.6442 13.8444 14.8237 14.8498 17.0364 17.3869 k = 0.3288 0.1899 0.5370 ( 1292 PWs) bands (ev): -50.7989 -50.7989 -25.1538 -25.1437 -17.5530 -17.5006 -17.4387 -17.4212 1.7346 1.9914 7.6140 7.6177 8.2595 8.5888 9.4607 9.5232 11.5387 11.6213 13.5861 13.7854 14.8550 14.8927 17.0450 17.4054 k = 0.3231 0.1865 0.5276 ( 1288 PWs) bands (ev): -50.7990 -50.7990 -25.1531 -25.1430 -17.5517 -17.4996 -17.4365 -17.4191 1.7175 1.9727 7.6695 7.6726 8.1829 8.5018 9.4284 9.4893 11.6399 11.7225 13.5291 13.7273 14.8818 14.9313 17.0534 17.4139 k = 0.3173 0.1832 0.5182 ( 1288 PWs) bands (ev): -50.7991 -50.7991 -25.1524 -25.1423 -17.5504 -17.4987 -17.4341 -17.4170 1.6992 1.9522 7.7238 7.7256 8.1085 8.4176 9.3963 9.4557 11.7470 11.8302 13.4734 13.6704 14.9031 14.9645 17.0631 17.4183 k = 0.3115 0.1799 0.5087 ( 1288 PWs) bands (ev): -50.7992 -50.7992 -25.1516 -25.1416 -17.5488 -17.4979 -17.4313 -17.4147 1.6798 1.9299 7.7760 7.7761 8.0371 8.3372 9.3644 9.4225 11.8601 11.9442 13.4192 13.6149 14.9181 14.9914 17.0752 17.4223 k = 0.3058 0.1765 0.4993 ( 1302 PWs) bands (ev): -50.7994 -50.7994 -25.1510 -25.1411 -17.5474 -17.4973 -17.4285 -17.4124 1.6592 1.9057 7.8225 7.8243 7.9710 8.2620 9.3328 9.3895 11.9788 12.0642 13.3668 13.5609 14.9261 15.0110 17.0910 17.4281 k = 0.3000 0.1732 0.4899 ( 1294 PWs) bands (ev): -50.7995 -50.7995 -25.1500 -25.1402 -17.5453 -17.4962 -17.4254 -17.4098 1.6374 1.8797 7.8526 7.8619 7.9262 8.1953 9.3014 9.3570 12.1029 12.1899 13.3163 13.5089 14.9264 15.0227 17.1114 17.4374 k = 0.2942 0.1699 0.4805 ( 1294 PWs) bands (ev): -50.7997 -50.7997 -25.1490 -25.1394 -17.5432 -17.4952 -17.4221 -17.4071 1.6143 1.8519 7.8168 7.8875 7.9469 8.1439 9.2704 9.3247 12.2320 12.3210 13.2681 13.4591 14.9187 15.0258 17.1372 17.4514 k = 0.2885 0.1665 0.4711 ( 1298 PWs) bands (ev): -50.7999 -50.7999 -25.1480 -25.1386 -17.5409 -17.4942 -17.4187 -17.4044 1.5900 1.8221 7.7600 7.8879 7.9902 8.1194 9.2397 9.2928 12.3658 12.4569 13.2226 13.4118 14.9030 15.0202 17.1690 17.4711 k = 0.2827 0.1632 0.4616 ( 1298 PWs) bands (ev): -50.8001 -50.8001 -25.1469 -25.1377 -17.5383 -17.4929 -17.4152 -17.4016 1.5643 1.7906 7.7031 7.8589 8.0353 8.1258 9.2093 9.2612 12.5034 12.5965 13.1806 13.3675 14.8795 15.0059 17.2067 17.4968 k = 0.2769 0.1599 0.4522 ( 1296 PWs) bands (ev): -50.8002 -50.8002 -25.1457 -25.1367 -17.5354 -17.4915 -17.4116 -17.3987 1.5373 1.7572 7.6486 7.8124 8.0797 8.1515 9.1792 9.2300 12.6437 12.7374 13.1443 13.3273 14.8488 14.9830 17.2505 17.5285 k = 0.2712 0.1566 0.4428 ( 1296 PWs) bands (ev): -50.8004 -50.8004 -25.1445 -25.1356 -17.5324 -17.4898 -17.4079 -17.3957 1.5089 1.7219 7.5972 7.7596 8.1227 8.1851 9.1495 9.1990 12.7845 12.8719 13.1212 13.2931 14.8114 14.9524 17.2998 17.5661 k = 0.2654 0.1532 0.4334 ( 1298 PWs) bands (ev): -50.8007 -50.8007 -25.1432 -25.1346 -17.5291 -17.4881 -17.4042 -17.3927 1.4791 1.6850 7.5493 7.7060 8.1641 8.2214 9.1202 9.1683 12.9197 12.9642 13.1464 13.2708 14.7682 14.9145 17.3541 17.6089 k = 0.2596 0.1499 0.4240 ( 1294 PWs) bands (ev): -50.8009 -50.8009 -25.1418 -25.1334 -17.5254 -17.4859 -17.4005 -17.3897 1.4480 1.6463 7.5050 7.6539 8.2037 8.2580 9.0913 9.1379 12.9758 13.0297 13.2582 13.2795 14.7202 14.8705 17.4126 17.6558 k = 0.2538 0.1466 0.4145 ( 1294 PWs) bands (ev): -50.8011 -50.8011 -25.1403 -25.1323 -17.5216 -17.4837 -17.3968 -17.3866 1.4155 1.6059 7.4645 7.6044 8.2414 8.2938 9.0627 9.1078 12.9568 13.0782 13.3551 13.4058 14.6685 14.8213 17.4745 17.7055 k = 0.2481 0.1432 0.4051 ( 1304 PWs) bands (ev): -50.8013 -50.8013 -25.1391 -25.1313 -17.5177 -17.4814 -17.3931 -17.3836 1.3816 1.5639 7.4277 7.5581 8.2771 8.3281 9.0345 9.0779 12.9327 13.0777 13.4846 13.5627 14.6143 14.7679 17.5386 17.7561 k = 0.2423 0.1399 0.3957 ( 1304 PWs) bands (ev): -50.8016 -50.8016 -25.1375 -25.1300 -17.5133 -17.4787 -17.3894 -17.3805 1.3464 1.5204 7.3949 7.5154 8.3107 8.3605 9.0067 9.0482 12.9089 13.0618 13.6337 13.7224 14.5589 14.7113 17.6035 17.8045 k = 0.2365 0.1366 0.3863 ( 1296 PWs) bands (ev): -50.8018 -50.8018 -25.1358 -25.1286 -17.5086 -17.4756 -17.3855 -17.3772 1.3099 1.4755 7.3661 7.4766 8.3421 8.3908 8.9793 9.0188 12.8869 13.0426 13.7895 13.8812 14.5046 14.6527 17.6674 17.8463 k = 0.2308 0.1332 0.3768 ( 1296 PWs) bands (ev): -50.8021 -50.8021 -25.1341 -25.1273 -17.5038 -17.4724 -17.3818 -17.3741 1.2722 1.4292 7.3412 7.4418 8.3712 8.4187 8.9524 8.9895 12.8675 13.0237 13.9474 14.0337 14.4557 14.5930 17.7275 17.8741 k = 0.2250 0.1299 0.3674 ( 1300 PWs) bands (ev): -50.8024 -50.8024 -25.1325 -25.1260 -17.4988 -17.4690 -17.3782 -17.3711 1.2332 1.3816 7.3204 7.4110 8.3980 8.4440 8.9259 8.9604 12.8510 13.0067 14.1041 14.1641 14.4273 14.5337 17.7796 17.8779 k = 0.2192 0.1266 0.3580 ( 1300 PWs) bands (ev): -50.8026 -50.8026 -25.1308 -25.1246 -17.4935 -17.4653 -17.3746 -17.3680 1.1931 1.3329 7.3035 7.3845 8.4223 8.4665 8.8999 8.9315 12.8374 12.9920 14.2233 14.2555 14.4674 14.4779 17.8161 17.8514 k = 0.2135 0.1232 0.3486 ( 1297 PWs) bands (ev): -50.8029 -50.8029 -25.1290 -25.1230 -17.4879 -17.4613 -17.3710 -17.3649 1.1519 1.2833 7.2905 7.3621 8.4442 8.4861 8.8745 8.9028 12.8270 12.9802 14.2046 14.3666 14.4592 14.5812 17.7999 17.8270 k = 0.2077 0.1199 0.3392 ( 1289 PWs) bands (ev): -50.8032 -50.8032 -25.1270 -25.1214 -17.4821 -17.4571 -17.3673 -17.3617 1.1097 1.2327 7.2815 7.3439 8.4635 8.5026 8.8497 8.8743 12.8199 12.9713 14.1616 14.3401 14.5734 14.7134 17.7355 17.8087 k = 0.2019 0.1166 0.3297 ( 1289 PWs) bands (ev): -50.8035 -50.8035 -25.1252 -25.1199 -17.4762 -17.4527 -17.3638 -17.3587 1.0666 1.1813 7.2763 7.3299 8.4802 8.5160 8.8256 8.8460 12.8160 12.9655 14.1135 14.2880 14.7065 14.8424 17.6685 17.7716 k = 0.1962 0.1132 0.3203 ( 1293 PWs) bands (ev): -50.8038 -50.8038 -25.1234 -25.1184 -17.4701 -17.4481 -17.3605 -17.3558 1.0227 1.1293 7.2750 7.3200 8.4943 8.5260 8.8022 8.8178 12.8154 12.9628 14.0653 14.2354 14.8310 14.9607 17.6061 17.7309 k = 0.1904 0.1099 0.3109 ( 1293 PWs) bands (ev): -50.8041 -50.8041 -25.1215 -25.1169 -17.4639 -17.4434 -17.3572 -17.3529 0.9780 1.0768 7.2774 7.3143 8.5057 8.5327 8.7797 8.7899 12.8180 12.9633 14.0187 14.1848 14.9416 15.0634 17.5535 17.6972 k = 0.1846 0.1066 0.3015 ( 1305 PWs) bands (ev): -50.8044 -50.8044 -25.1199 -25.1155 -17.4577 -17.4386 -17.3541 -17.3502 0.9328 1.0239 7.2834 7.3126 8.5145 8.5359 8.7581 8.7622 12.8240 12.9670 13.9746 14.1369 15.0347 15.1464 17.5148 17.6774 k = 0.1788 0.1033 0.2921 ( 1297 PWs) bands (ev): -50.8047 -50.8047 -25.1178 -25.1137 -17.4510 -17.4333 -17.3508 -17.3473 0.8871 0.9708 7.2929 7.3149 8.5207 8.5357 8.7348 8.7375 12.8332 12.9739 13.9334 14.0921 15.1069 15.2067 17.4933 17.6757 k = 0.1731 0.0999 0.2826 ( 1293 PWs) bands (ev): -50.8050 -50.8050 -25.1158 -25.1120 -17.4443 -17.4280 -17.3477 -17.3445 0.8410 0.9177 7.3059 7.3210 8.5243 8.5321 8.7076 8.7178 12.8455 12.9838 13.8955 14.0505 15.1558 15.2424 17.4911 17.6940 k = 0.1673 0.0966 0.2732 ( 1293 PWs) bands (ev): -50.8053 -50.8053 -25.1139 -25.1104 -17.4375 -17.4225 -17.3447 -17.3418 0.7947 0.8646 7.3222 7.3309 8.5254 8.5254 8.6808 8.6989 12.8611 12.9968 13.8611 14.0123 15.1800 15.2532 17.5089 17.7322 k = 0.1615 0.0933 0.2638 ( 1293 PWs) bands (ev): -50.8056 -50.8056 -25.1120 -25.1088 -17.4307 -17.4170 -17.3418 -17.3392 0.7483 0.8118 7.3417 7.3444 8.5159 8.5242 8.6543 8.6807 12.8796 13.0128 13.8301 13.9775 15.1801 15.2402 17.5457 17.7884 k = 0.1558 0.0899 0.2544 ( 1293 PWs) bands (ev): -50.8059 -50.8059 -25.1100 -25.1071 -17.4238 -17.4113 -17.3390 -17.3367 0.7019 0.7593 7.3614 7.3642 8.5040 8.5206 8.6282 8.6628 12.9011 13.0317 13.8027 13.9462 15.1578 15.2059 17.5991 17.8592 k = 0.1500 0.0866 0.2449 ( 1291 PWs) bands (ev): -50.8062 -50.8062 -25.1081 -25.1055 -17.4169 -17.4055 -17.3363 -17.3342 0.6557 0.7073 7.3818 7.3896 8.4902 8.5149 8.6025 8.6451 12.9255 13.0533 13.7788 13.9182 15.1158 15.1535 17.6654 17.9404 k = 0.1442 0.0833 0.2355 ( 1291 PWs) bands (ev): -50.8065 -50.8065 -25.1062 -25.1038 -17.4100 -17.3997 -17.3337 -17.3318 0.6099 0.6560 7.4053 7.4178 8.4748 8.5072 8.5773 8.6272 12.9525 13.0776 13.7582 13.8934 15.0575 15.0862 17.7409 18.0276 k = 0.1385 0.0799 0.2261 ( 1291 PWs) bands (ev): -50.8068 -50.8068 -25.1044 -25.1022 -17.4031 -17.3939 -17.3312 -17.3295 0.5644 0.6055 7.4318 7.4484 8.4584 8.4976 8.5526 8.6090 12.9821 13.1043 13.7410 13.8717 14.9860 15.0071 17.8217 18.1166 k = 0.1327 0.0766 0.2167 ( 1303 PWs) bands (ev): -50.8072 -50.8072 -25.1028 -25.1009 -17.3966 -17.3883 -17.3288 -17.3274 0.5195 0.5559 7.4611 7.4814 8.4413 8.4863 8.5285 8.5903 13.0142 13.1334 13.7268 13.8529 14.9042 14.9188 17.9046 18.2037 k = 0.1269 0.0733 0.2073 ( 1303 PWs) bands (ev): -50.8074 -50.8074 -25.1010 -25.0993 -17.3898 -17.3825 -17.3265 -17.3253 0.4754 0.5074 7.4930 7.5165 8.4237 8.4735 8.5052 8.5712 13.0484 13.1646 13.7156 13.8368 14.8148 14.8238 17.9871 18.2861 k = 0.1212 0.0699 0.1978 ( 1303 PWs) bands (ev): -50.8077 -50.8077 -25.0993 -25.0978 -17.3831 -17.3767 -17.3243 -17.3232 0.4321 0.4601 7.5272 7.5535 8.4060 8.4592 8.4827 8.5515 13.0847 13.1977 13.7071 13.8231 14.7197 14.7237 18.0671 18.3616 k = 0.1154 0.0666 0.1884 ( 1303 PWs) bands (ev): -50.8080 -50.8080 -25.0976 -25.0962 -17.3766 -17.3709 -17.3222 -17.3213 0.3899 0.4141 7.5636 7.5922 8.3883 8.4434 8.4614 8.5314 13.1228 13.2325 13.7011 13.8115 14.6204 14.6209 18.1434 18.4292 k = 0.1096 0.0633 0.1790 ( 1299 PWs) bands (ev): -50.8083 -50.8083 -25.0958 -25.0947 -17.3701 -17.3652 -17.3201 -17.3193 0.3487 0.3696 7.6018 7.6323 8.3708 8.4261 8.4416 8.5110 13.1624 13.2687 13.6974 13.8018 14.5151 14.5199 18.2155 18.4887 k = 0.1038 0.0600 0.1696 ( 1299 PWs) bands (ev): -50.8085 -50.8085 -25.0942 -25.0932 -17.3638 -17.3596 -17.3182 -17.3176 0.3088 0.3266 7.6416 7.6736 8.3537 8.4076 8.4232 8.4904 13.2034 13.3061 13.6957 13.7935 14.4090 14.4180 18.2828 18.5407 k = 0.0981 0.0566 0.1602 ( 1299 PWs) bands (ev): -50.8088 -50.8088 -25.0927 -25.0918 -17.3577 -17.3542 -17.3164 -17.3159 0.2703 0.2853 7.6827 7.7157 8.3370 8.3884 8.4059 8.4698 13.2455 13.3444 13.6958 13.7863 14.3030 14.3165 18.3457 18.5860 k = 0.0923 0.0533 0.1507 ( 1295 PWs) bands (ev): -50.8090 -50.8090 -25.0911 -25.0904 -17.3518 -17.3488 -17.3147 -17.3142 0.2332 0.2458 7.7247 7.7583 8.3209 8.3693 8.3892 8.4493 13.2883 13.3833 13.6974 13.7795 14.1981 14.2167 18.4042 18.6260 k = 0.0865 0.0500 0.1413 ( 1287 PWs) bands (ev): -50.8092 -50.8092 -25.0895 -25.0890 -17.3461 -17.3436 -17.3130 -17.3126 0.1978 0.2082 7.7673 7.8011 8.3054 8.3505 8.3731 8.4290 13.3315 13.4224 13.7002 13.7723 14.0952 14.1202 18.4586 18.6616 k = 0.0808 0.0466 0.1319 ( 1287 PWs) bands (ev): -50.8095 -50.8095 -25.0882 -25.0877 -17.3407 -17.3387 -17.3115 -17.3112 0.1641 0.1726 7.8102 7.8437 8.2907 8.3324 8.3577 8.4093 13.3748 13.4613 13.7040 13.7627 13.9950 14.0292 18.5094 18.6936 k = 0.0750 0.0433 0.1225 ( 1287 PWs) bands (ev): -50.8097 -50.8097 -25.0869 -25.0866 -17.3356 -17.3340 -17.3101 -17.3099 0.1322 0.1390 7.8529 7.8858 8.2767 8.3149 8.3430 8.3901 13.4179 13.4996 13.7083 13.7471 13.8986 13.9483 18.5568 18.7226 k = 0.0692 0.0400 0.1131 ( 1287 PWs) bands (ev): -50.8099 -50.8099 -25.0858 -25.0854 -17.3308 -17.3295 -17.3088 -17.3086 0.1023 0.1076 7.8951 7.9269 8.2635 8.2983 8.3292 8.3718 13.4602 13.5367 13.7117 13.7181 13.8078 13.8853 18.6011 18.7489 k = 0.0635 0.0366 0.1036 ( 1287 PWs) bands (ev): -50.8101 -50.8101 -25.0847 -25.0844 -17.3263 -17.3253 -17.3077 -17.3075 0.0743 0.0785 7.9362 7.9666 8.2512 8.2825 8.3164 8.3545 13.5013 13.5711 13.6705 13.6977 13.7398 13.8471 18.6422 18.7726 k = 0.0577 0.0333 0.0942 ( 1287 PWs) bands (ev): -50.8102 -50.8102 -25.0836 -25.0835 -17.3222 -17.3214 -17.3066 -17.3065 0.0485 0.0516 7.9760 8.0044 8.2398 8.2677 8.3048 8.3383 13.5395 13.5860 13.6270 13.6289 13.7336 13.8279 18.6804 18.7937 k = 0.0519 0.0300 0.0848 ( 1285 PWs) bands (ev): -50.8104 -50.8104 -25.0827 -25.0825 -17.3184 -17.3178 -17.3056 -17.3055 0.0249 0.0271 8.0138 8.0398 8.2295 8.2540 8.2945 8.3234 13.5318 13.5418 13.5891 13.6467 13.7385 13.8182 18.7154 18.8123 k = 0.0462 0.0266 0.0754 ( 1285 PWs) bands (ev): -50.8105 -50.8105 -25.0818 -25.0817 -17.3149 -17.3145 -17.3047 -17.3046 0.0035 0.0051 8.0491 8.0724 8.2201 8.2414 8.2857 8.3099 13.4680 13.4765 13.6198 13.6753 13.7447 13.8127 18.7473 18.8280 k = 0.0404 0.0233 0.0659 ( 1281 PWs) bands (ev): -50.8106 -50.8106 -25.0810 -25.0809 -17.3118 -17.3116 -17.3039 -17.3038 -0.0155 -0.0145 8.0815 8.1015 8.2119 8.2300 8.2785 8.2981 13.4078 13.4132 13.6526 13.7022 13.7512 13.8091 18.7757 18.8410 k = 0.0346 0.0200 0.0565 ( 1281 PWs) bands (ev): -50.8107 -50.8107 -25.0803 -25.0803 -17.3092 -17.3090 -17.3032 -17.3032 -0.0322 -0.0315 8.1103 8.1267 8.2047 8.2198 8.2731 8.2882 13.3534 13.3566 13.6829 13.7260 13.7576 13.8064 18.8004 18.8513 k = 0.0288 0.0167 0.0471 ( 1273 PWs) bands (ev): -50.8108 -50.8108 -25.0796 -25.0796 -17.3067 -17.3066 -17.3026 -17.3025 -0.0464 -0.0460 8.1350 8.1475 8.1987 8.2109 8.2697 8.2803 13.3059 13.3077 13.7100 13.7464 13.7639 13.8040 18.8212 18.8591 k = 0.0231 0.0133 0.0377 ( 1263 PWs) bands (ev): -50.8109 -50.8109 -25.0790 -25.0789 -17.3046 -17.3046 -17.3020 -17.3020 -0.0580 -0.0578 8.1550 8.1636 8.1939 8.2035 8.2682 8.2747 13.2662 13.2670 13.7334 13.7629 13.7698 13.8016 18.8380 18.8642 k = 0.0173 0.0100 0.0283 ( 1259 PWs) bands (ev): -50.8109 -50.8109 -25.0785 -25.0785 -17.3031 -17.3031 -17.3016 -17.3016 -0.0671 -0.0671 8.1700 8.1751 8.1903 8.1974 8.2682 8.2714 13.2347 13.2350 13.7530 13.7752 13.7753 13.7989 18.8509 18.8606 k = 0.0115 0.0067 0.0188 ( 1255 PWs) bands (ev): -50.8109 -50.8109 -25.0782 -25.0782 -17.3021 -17.3020 -17.3013 -17.3013 -0.0737 -0.0737 8.1800 8.1825 8.1881 8.1927 8.2690 8.2701 13.2118 13.2119 13.7683 13.7802 13.7834 13.7959 18.8598 18.8601 k = 0.0058 0.0033 0.0094 ( 1243 PWs) bands (ev): -50.8109 -50.8109 -25.0778 -25.0778 -17.3012 -17.3012 -17.3010 -17.3010 -0.0776 -0.0776 8.1856 8.1865 8.1872 8.1894 8.2698 8.2700 13.1980 13.1980 13.7795 13.7843 13.7871 13.7921 18.8628 18.8660 k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -50.8110 -50.8110 -25.0777 -25.0777 -17.3010 -17.3010 -17.3010 -17.3010 -0.0789 -0.0789 8.1876 8.1876 8.1876 8.1876 8.2701 8.2701 13.1934 13.1934 13.7871 13.7871 13.7871 13.7871 18.8694 18.8694 k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -50.8110 -50.8110 -25.0777 -25.0777 -17.3010 -17.3010 -17.3010 -17.3010 -0.0789 -0.0789 8.1876 8.1876 8.1876 8.1876 8.2701 8.2701 13.1934 13.1934 13.7871 13.7871 13.7871 13.7871 18.8694 18.8694 k = 0.0094 0.0054 0.0039 ( 1243 PWs) bands (ev): -50.8109 -50.8109 -25.0778 -25.0778 -17.3012 -17.3012 -17.3010 -17.3010 -0.0776 -0.0776 8.1861 8.1861 8.1870 8.1895 8.2699 8.2699 13.1980 13.1980 13.7795 13.7857 13.7857 13.7921 18.8627 18.8681 k = 0.0189 0.0109 0.0077 ( 1255 PWs) bands (ev): -50.8109 -50.8109 -25.0782 -25.0782 -17.3021 -17.3021 -17.3012 -17.3012 -0.0737 -0.0737 8.1813 8.1813 8.1879 8.1928 8.2695 8.2695 13.2119 13.2119 13.7696 13.7817 13.7817 13.7947 18.8603 18.8639 k = 0.0283 0.0163 0.0116 ( 1261 PWs) bands (ev): -50.8109 -50.8109 -25.0786 -25.0786 -17.3032 -17.3032 -17.3016 -17.3016 -0.0671 -0.0671 8.1728 8.1728 8.1901 8.1975 8.2696 8.2696 13.2350 13.2350 13.7574 13.7751 13.7751 13.7948 18.8561 18.8561 k = 0.0377 0.0218 0.0154 ( 1267 PWs) bands (ev): -50.8109 -50.8109 -25.0790 -25.0790 -17.3049 -17.3049 -17.3019 -17.3019 -0.0579 -0.0579 8.1597 8.1597 8.1937 8.2036 8.2710 8.2710 13.2668 13.2668 13.7430 13.7660 13.7660 13.7925 18.8437 18.8437 k = 0.0472 0.0272 0.0193 ( 1267 PWs) bands (ev): -50.8108 -50.8108 -25.0795 -25.0795 -17.3068 -17.3068 -17.3022 -17.3022 -0.0461 -0.0461 8.1421 8.1421 8.1986 8.2110 8.2741 8.2741 13.3072 13.3072 13.7266 13.7546 13.7546 13.7881 18.8262 18.8262 k = 0.0566 0.0327 0.0231 ( 1273 PWs) bands (ev): -50.8107 -50.8107 -25.0802 -25.0802 -17.3093 -17.3093 -17.3028 -17.3028 -0.0317 -0.0317 8.1199 8.1199 8.2048 8.2196 8.2792 8.2792 13.3557 13.3557 13.7085 13.7413 13.7413 13.7815 18.8032 18.8032 k = 0.0660 0.0381 0.0270 ( 1273 PWs) bands (ev): -50.8106 -50.8106 -25.0808 -25.0808 -17.3120 -17.3120 -17.3033 -17.3033 -0.0149 -0.0149 8.0935 8.0935 8.2122 8.2295 8.2860 8.2860 13.4116 13.4116 13.6889 13.7262 13.7262 13.7731 18.7752 18.7752 k = 0.0755 0.0436 0.0308 ( 1279 PWs) bands (ev): -50.8105 -50.8105 -25.0817 -25.0817 -17.3152 -17.3152 -17.3040 -17.3040 0.0044 0.0044 8.0636 8.0636 8.2209 8.2406 8.2946 8.2946 13.4742 13.4742 13.6681 13.7099 13.7099 13.7631 18.7426 18.7426 k = 0.0849 0.0490 0.0347 ( 1279 PWs) bands (ev): -50.8104 -50.8104 -25.0825 -25.0825 -17.3188 -17.3188 -17.3047 -17.3047 0.0261 0.0261 8.0305 8.0305 8.2308 8.2528 8.3046 8.3046 13.5421 13.5421 13.6463 13.6936 13.6936 13.7517 18.7060 18.7060 k = 0.0943 0.0545 0.0385 ( 1279 PWs) bands (ev): -50.8102 -50.8102 -25.0834 -25.0834 -17.3226 -17.3226 -17.3055 -17.3055 0.0501 0.0501 7.9949 7.9949 8.2417 8.2661 8.3159 8.3159 13.6089 13.6089 13.6239 13.6833 13.6833 13.7393 18.6661 18.6661 k = 0.1038 0.0599 0.0424 ( 1279 PWs) bands (ev): -50.8100 -50.8100 -25.0844 -25.0844 -17.3269 -17.3269 -17.3063 -17.3063 0.0764 0.0764 7.9572 7.9572 8.2537 8.2805 8.3285 8.3285 13.6012 13.6341 13.6341 13.7191 13.7191 13.7261 18.6235 18.6235 k = 0.1132 0.0654 0.0462 ( 1279 PWs) bands (ev): -50.8099 -50.8099 -25.0854 -25.0854 -17.3314 -17.3314 -17.3072 -17.3072 0.1049 0.1049 7.9178 7.9178 8.2667 8.2957 8.3422 8.3422 13.5784 13.6207 13.6207 13.7124 13.7978 13.7978 18.5787 18.5787 k = 0.1226 0.0708 0.0501 ( 1291 PWs) bands (ev): -50.8097 -50.8097 -25.0868 -25.0868 -17.3364 -17.3364 -17.3084 -17.3084 0.1353 0.1353 7.8772 7.8772 8.2805 8.3117 8.3568 8.3568 13.5561 13.6018 13.6018 13.6986 13.8858 13.8858 18.5324 18.5324 k = 0.1321 0.0763 0.0539 ( 1291 PWs) bands (ev): -50.8095 -50.8095 -25.0880 -25.0880 -17.3416 -17.3416 -17.3094 -17.3094 0.1678 0.1678 7.8359 7.8359 8.2952 8.3286 8.3724 8.3724 13.5343 13.5819 13.5819 13.6850 13.9779 13.9779 18.4851 18.4851 k = 0.1415 0.0817 0.0578 ( 1291 PWs) bands (ev): -50.8093 -50.8093 -25.0893 -25.0893 -17.3471 -17.3471 -17.3105 -17.3105 0.2022 0.2022 7.7942 7.7942 8.3105 8.3460 8.3887 8.3887 13.5136 13.5622 13.5622 13.6719 14.0728 14.0728 18.4374 18.4374 k = 0.1509 0.0871 0.0616 ( 1291 PWs) bands (ev): -50.8090 -50.8090 -25.0907 -25.0907 -17.3528 -17.3528 -17.3116 -17.3116 0.2383 0.2383 7.7524 7.7524 8.3265 8.3640 8.4057 8.4057 13.4941 13.5431 13.5431 13.6597 14.1692 14.1692 18.3897 18.3897 k = 0.1604 0.0926 0.0655 ( 1291 PWs) bands (ev): -50.8088 -50.8088 -25.0921 -25.0921 -17.3588 -17.3588 -17.3128 -17.3128 0.2761 0.2761 7.7110 7.7110 8.3431 8.3825 8.4233 8.4233 13.4762 13.5251 13.5251 13.6486 14.2663 14.2663 18.3426 18.3426 k = 0.1698 0.0980 0.0693 ( 1297 PWs) bands (ev): -50.8085 -50.8085 -25.0936 -25.0936 -17.3651 -17.3651 -17.3141 -17.3141 0.3154 0.3154 7.6702 7.6702 8.3600 8.4013 8.4414 8.4414 13.4602 13.5085 13.5085 13.6389 14.3629 14.3629 18.2963 18.2963 k = 0.1792 0.1035 0.0732 ( 1297 PWs) bands (ev): -50.8083 -50.8083 -25.0951 -25.0951 -17.3714 -17.3714 -17.3153 -17.3153 0.3560 0.3560 7.6304 7.6304 8.3773 8.4203 8.4598 8.4598 13.4463 13.4936 13.4936 13.6310 14.4580 14.4580 18.2514 18.2514 k = 0.1887 0.1089 0.0770 ( 1296 PWs) bands (ev): -50.8080 -50.8080 -25.0967 -25.0967 -17.3779 -17.3779 -17.3166 -17.3166 0.3979 0.3979 7.5917 7.5917 8.3949 8.4394 8.4785 8.4785 13.4348 13.4806 13.4806 13.6250 14.5505 14.5505 18.2078 18.2078 k = 0.1981 0.1144 0.0809 ( 1296 PWs) bands (ev): -50.8077 -50.8077 -25.0982 -25.0982 -17.3846 -17.3846 -17.3180 -17.3180 0.4408 0.4408 7.5545 7.5545 8.4125 8.4586 8.4973 8.4973 13.4259 13.4699 13.4699 13.6213 14.6392 14.6392 18.1657 18.1657 k = 0.2075 0.1198 0.0847 ( 1296 PWs) bands (ev): -50.8075 -50.8075 -25.0998 -25.0998 -17.3914 -17.3914 -17.3193 -17.3193 0.4847 0.4847 7.5190 7.5190 8.4302 8.4776 8.5161 8.5161 13.4200 13.4616 13.4616 13.6201 14.7228 14.7228 18.1248 18.1248 k = 0.2170 0.1253 0.0886 ( 1296 PWs) bands (ev): -50.8072 -50.8072 -25.1015 -25.1015 -17.3983 -17.3983 -17.3207 -17.3207 0.5293 0.5293 7.4854 7.4854 8.4479 8.4964 8.5349 8.5349 13.4171 13.4560 13.4560 13.6216 14.8003 14.8003 18.0845 18.0845 k = 0.2264 0.1307 0.0924 ( 1296 PWs) bands (ev): -50.8069 -50.8069 -25.1031 -25.1031 -17.4053 -17.4053 -17.3221 -17.3221 0.5746 0.5746 7.4538 7.4538 8.4654 8.5149 8.5536 8.5536 13.4176 13.4532 13.4532 13.6259 14.8702 14.8702 18.0439 18.0439 k = 0.2358 0.1362 0.0963 ( 1299 PWs) bands (ev): -50.8066 -50.8066 -25.1049 -25.1049 -17.4123 -17.4123 -17.3236 -17.3236 0.6203 0.6203 7.4245 7.4245 8.4826 8.5330 8.5720 8.5720 13.4214 13.4535 13.4535 13.6333 14.9315 14.9315 18.0015 18.0015 k = 0.2453 0.1416 0.1001 ( 1299 PWs) bands (ev): -50.8063 -50.8063 -25.1066 -25.1066 -17.4193 -17.4193 -17.3250 -17.3250 0.6663 0.6663 7.3975 7.3975 8.4996 8.5505 8.5900 8.5900 13.4289 13.4569 13.4569 13.6439 14.9831 14.9831 17.9556 17.9556 k = 0.2547 0.1471 0.1040 ( 1293 PWs) bands (ev): -50.8060 -50.8060 -25.1081 -25.1081 -17.4262 -17.4262 -17.3264 -17.3264 0.7123 0.7123 7.3729 7.3729 8.5161 8.5675 8.6076 8.6076 13.4401 13.4637 13.4637 13.6578 15.0241 15.0241 17.9044 17.9044 k = 0.2642 0.1525 0.1078 ( 1293 PWs) bands (ev): -50.8057 -50.8057 -25.1098 -25.1098 -17.4332 -17.4332 -17.3278 -17.3278 0.7583 0.7583 7.3510 7.3510 8.5321 8.5837 8.6246 8.6246 13.4551 13.4737 13.4737 13.6751 15.0538 15.0538 17.8464 17.8464 k = 0.2736 0.1580 0.1117 ( 1293 PWs) bands (ev): -50.8054 -50.8054 -25.1115 -25.1115 -17.4402 -17.4402 -17.3292 -17.3292 0.8040 0.8040 7.3316 7.3316 8.5476 8.5992 8.6411 8.6411 13.4740 13.4873 13.4873 13.6958 15.0718 15.0718 17.7807 17.7807 k = 0.2830 0.1634 0.1155 ( 1293 PWs) bands (ev): -50.8051 -50.8051 -25.1132 -25.1132 -17.4470 -17.4470 -17.3306 -17.3306 0.8492 0.8492 7.3149 7.3149 8.5625 8.6139 8.6569 8.6569 13.4969 13.5042 13.5042 13.7201 15.0780 15.0780 17.7075 17.7075 k = 0.2925 0.1688 0.1194 ( 1287 PWs) bands (ev): -50.8048 -50.8048 -25.1147 -25.1147 -17.4537 -17.4537 -17.3319 -17.3319 0.8939 0.8939 7.3009 7.3009 8.5768 8.6278 8.6721 8.6721 13.5237 13.5246 13.5246 13.7479 15.0725 15.0725 17.6283 17.6283 k = 0.3019 0.1743 0.1232 ( 1287 PWs) bands (ev): -50.8046 -50.8046 -25.1163 -25.1163 -17.4603 -17.4603 -17.3332 -17.3332 0.9378 0.9378 7.2896 7.2896 8.5904 8.6407 8.6864 8.6864 13.5484 13.5484 13.5543 13.7791 15.0558 15.0558 17.5448 17.5448 k = 0.3113 0.1797 0.1271 ( 1287 PWs) bands (ev): -50.8043 -50.8043 -25.1179 -25.1179 -17.4668 -17.4668 -17.3346 -17.3346 0.9807 0.9807 7.2809 7.2809 8.6033 8.6527 8.7000 8.7000 13.5755 13.5755 13.5889 13.8137 15.0285 15.0285 17.4591 17.4591 k = 0.3208 0.1852 0.1309 ( 1281 PWs) bands (ev): -50.8040 -50.8040 -25.1193 -25.1193 -17.4730 -17.4730 -17.3358 -17.3358 1.0225 1.0225 7.2748 7.2748 8.6155 8.6638 8.7128 8.7128 13.6056 13.6056 13.6272 13.8516 14.9917 14.9917 17.3735 17.3735 k = 0.3302 0.1906 0.1348 ( 1275 PWs) bands (ev): -50.8037 -50.8037 -25.1207 -25.1207 -17.4790 -17.4790 -17.3370 -17.3370 1.0631 1.0631 7.2712 7.2712 8.6269 8.6740 8.7248 8.7248 13.6387 13.6387 13.6692 13.8926 14.9465 14.9465 17.2894 17.2894 k = 0.3396 0.1961 0.1387 ( 1275 PWs) bands (ev): -50.8035 -50.8035 -25.1221 -25.1221 -17.4850 -17.4850 -17.3382 -17.3382 1.1022 1.1022 7.2699 7.2699 8.6376 8.6832 8.7359 8.7359 13.6743 13.6743 13.7147 13.9364 14.8942 14.8942 17.2085 17.2085 k = 0.3491 0.2015 0.1425 ( 1275 PWs) bands (ev): -50.8032 -50.8032 -25.1235 -25.1235 -17.4907 -17.4907 -17.3394 -17.3394 1.1398 1.1398 7.2709 7.2709 8.6476 8.6915 8.7462 8.7462 13.7122 13.7122 13.7634 13.9830 14.8362 14.8362 17.1315 17.1315 k = 0.3585 0.2070 0.1464 ( 1281 PWs) bands (ev): -50.8030 -50.8030 -25.1250 -25.1250 -17.4962 -17.4962 -17.3406 -17.3406 1.1757 1.1757 7.2738 7.2738 8.6568 8.6989 8.7557 8.7557 13.7517 13.7517 13.8152 14.0319 14.7743 14.7743 17.0591 17.0591 k = 0.3679 0.2124 0.1502 ( 1281 PWs) bands (ev): -50.8028 -50.8028 -25.1263 -25.1263 -17.5014 -17.5014 -17.3417 -17.3417 1.2098 1.2098 7.2786 7.2786 8.6654 8.7054 8.7644 8.7644 13.7923 13.7923 13.8696 14.0827 14.7102 14.7102 16.9919 16.9919 k = 0.3774 0.2179 0.1541 ( 1281 PWs) bands (ev): -50.8026 -50.8026 -25.1275 -25.1275 -17.5063 -17.5063 -17.3427 -17.3427 1.2420 1.2420 7.2850 7.2850 8.6733 8.7111 8.7724 8.7724 13.8330 13.8330 13.9265 14.1350 14.6457 14.6457 16.9298 16.9298 k = 0.3868 0.2233 0.1579 ( 1281 PWs) bands (ev): -50.8024 -50.8024 -25.1286 -25.1286 -17.5109 -17.5109 -17.3436 -17.3436 1.2721 1.2721 7.2926 7.2926 8.6806 8.7160 8.7795 8.7795 13.8726 13.8726 13.9853 14.1882 14.5831 14.5831 16.8730 16.8730 k = 0.3962 0.2288 0.1618 ( 1281 PWs) bands (ev): -50.8022 -50.8022 -25.1297 -25.1297 -17.5152 -17.5152 -17.3445 -17.3445 1.3002 1.3002 7.3013 7.3013 8.6872 8.7202 8.7860 8.7860 13.9093 13.9093 14.0455 14.2418 14.5249 14.5249 16.8213 16.8213 k = 0.4057 0.2342 0.1656 ( 1287 PWs) bands (ev): -50.8021 -50.8021 -25.1308 -25.1308 -17.5192 -17.5192 -17.3455 -17.3455 1.3260 1.3260 7.3107 7.3107 8.6933 8.7236 8.7917 8.7917 13.9408 13.9408 14.1067 14.2949 14.4741 14.4741 16.7747 16.7747 k = 0.4151 0.2397 0.1695 ( 1287 PWs) bands (ev): -50.8019 -50.8019 -25.1317 -25.1317 -17.5228 -17.5228 -17.3462 -17.3462 1.3496 1.3496 7.3205 7.3205 8.6988 8.7264 8.7968 8.7968 13.9642 13.9642 14.1680 14.3467 14.4341 14.4341 16.7329 16.7329 k = 0.4245 0.2451 0.1733 ( 1275 PWs) bands (ev): -50.8017 -50.8017 -25.1323 -25.1323 -17.5259 -17.5259 -17.3467 -17.3467 1.3708 1.3708 7.3305 7.3305 8.7038 8.7286 8.8013 8.8013 13.9765 13.9765 14.2289 14.3963 14.4081 14.4081 16.6958 16.6958 k = 0.4340 0.2505 0.1772 ( 1275 PWs) bands (ev): -50.8016 -50.8016 -25.1330 -25.1330 -17.5288 -17.5288 -17.3474 -17.3474 1.3896 1.3896 7.3401 7.3401 8.7083 8.7302 8.8051 8.8051 13.9765 13.9765 14.2883 14.3973 14.3973 14.4424 16.6632 16.6632 k = 0.4434 0.2560 0.1810 ( 1278 PWs) bands (ev): -50.8015 -50.8015 -25.1337 -25.1337 -17.5314 -17.5314 -17.3479 -17.3479 1.4061 1.4061 7.3492 7.3492 8.7124 8.7313 8.8084 8.8084 13.9659 13.9659 14.3454 14.4000 14.4000 14.4840 16.6350 16.6350 k = 0.4528 0.2614 0.1849 ( 1278 PWs) bands (ev): -50.8014 -50.8014 -25.1342 -25.1342 -17.5336 -17.5336 -17.3484 -17.3484 1.4200 1.4200 7.3575 7.3575 8.7161 8.7319 8.8111 8.8111 13.9488 13.9488 14.3989 14.4117 14.4117 14.5198 16.6111 16.6111 k = 0.4623 0.2669 0.1887 ( 1278 PWs) bands (ev): -50.8013 -50.8013 -25.1347 -25.1347 -17.5354 -17.5354 -17.3487 -17.3487 1.4315 1.4315 7.3647 7.3647 8.7193 8.7321 8.8133 8.8133 13.9297 13.9297 14.4276 14.4276 14.4479 14.5485 16.5914 16.5914 k = 0.4717 0.2723 0.1926 ( 1278 PWs) bands (ev): -50.8013 -50.8013 -25.1350 -25.1350 -17.5368 -17.5368 -17.3490 -17.3490 1.4404 1.4404 7.3706 7.3706 8.7222 8.7318 8.8150 8.8150 13.9118 13.9118 14.4437 14.4437 14.4909 14.5689 16.5759 16.5759 k = 0.4811 0.2778 0.1964 ( 1278 PWs) bands (ev): -50.8012 -50.8012 -25.1352 -25.1352 -17.5378 -17.5378 -17.3492 -17.3492 1.4468 1.4468 7.3749 7.3749 8.7247 8.7311 8.8162 8.8162 13.8977 13.8977 14.4572 14.4572 14.5268 14.5801 16.5647 16.5647 k = 0.4906 0.2832 0.2003 ( 1278 PWs) bands (ev): -50.8012 -50.8012 -25.1354 -25.1354 -17.5384 -17.5384 -17.3493 -17.3493 1.4506 1.4506 7.3775 7.3775 8.7269 8.7301 8.8170 8.8170 13.8887 13.8887 14.4660 14.4660 14.5545 14.5815 16.5579 16.5579 k = 0.5000 0.2887 0.2041 ( 1260 PWs) bands (ev): -50.8011 -50.8011 -25.1351 -25.1351 -17.5382 -17.5382 -17.3492 -17.3492 1.4520 1.4520 7.3784 7.3784 8.7286 8.7286 8.8172 8.8172 13.8857 13.8857 14.4690 14.4690 14.5729 14.5729 16.5556 16.5556 k = 0.5000 0.2887 0.2041 ( 1260 PWs) bands (ev): -50.8011 -50.8011 -25.1351 -25.1351 -17.5382 -17.5382 -17.3492 -17.3492 1.4520 1.4520 7.3784 7.3784 8.7286 8.7286 8.8172 8.8172 13.8857 13.8857 14.4690 14.4690 14.5729 14.5729 16.5556 16.5556 k = 0.5033 0.2792 0.2095 ( 1278 PWs) bands (ev): -50.8012 -50.8012 -25.1357 -25.1352 -17.5393 -17.5376 -17.3496 -17.3496 1.4470 1.4583 7.3756 7.3826 8.7282 8.7283 8.8149 8.8193 13.8786 13.8848 14.4613 14.4714 14.5713 14.5714 16.5586 16.5635 k = 0.5066 0.2697 0.2149 ( 1284 PWs) bands (ev): -50.8012 -50.8012 -25.1361 -25.1352 -17.5402 -17.5368 -17.3501 -17.3501 1.4436 1.4662 7.3742 7.3881 8.7263 8.7274 8.8132 8.8211 13.8636 13.8761 14.4483 14.4682 14.5664 14.5673 16.5724 16.5824 k = 0.5099 0.2602 0.2202 ( 1284 PWs) bands (ev): -50.8012 -50.8012 -25.1365 -25.1350 -17.5410 -17.5359 -17.3508 -17.3508 1.4418 1.4755 7.3742 7.3949 8.7218 8.7256 8.8131 8.8230 13.8401 13.8591 14.4305 14.4600 14.5587 14.5614 16.5963 16.6123 k = 0.5132 0.2507 0.2256 ( 1284 PWs) bands (ev): -50.8011 -50.8011 -25.1369 -25.1350 -17.5417 -17.5350 -17.3518 -17.3517 1.4414 1.4863 7.3755 7.4031 8.7138 8.7223 8.8159 8.8256 13.8077 13.8335 14.4087 14.4476 14.5491 14.5546 16.6300 16.6526 k = 0.5164 0.2412 0.2310 ( 1284 PWs) bands (ev): -50.8011 -50.8011 -25.1374 -25.1349 -17.5424 -17.5340 -17.3530 -17.3529 1.4425 1.4985 7.3783 7.4124 8.7016 8.7168 8.8222 8.8297 13.7661 13.7986 14.3838 14.4322 14.5383 14.5472 16.6726 16.7030 k = 0.5197 0.2317 0.2364 ( 1284 PWs) bands (ev): -50.8011 -50.8011 -25.1378 -25.1349 -17.5430 -17.5329 -17.3546 -17.3544 1.4450 1.5120 7.3824 7.4230 8.6855 8.7085 8.8319 8.8362 13.7151 13.7539 14.3570 14.4151 14.5272 14.5397 16.7231 16.7629 k = 0.5230 0.2222 0.2417 ( 1282 PWs) bands (ev): -50.8010 -50.8010 -25.1383 -25.1350 -17.5436 -17.5319 -17.3563 -17.3561 1.4490 1.5268 7.3879 7.4347 8.6659 8.6973 8.8449 8.8455 13.6549 13.6995 14.3293 14.3973 14.5166 14.5323 16.7801 16.8311 k = 0.5263 0.2127 0.2471 ( 1280 PWs) bands (ev): -50.8009 -50.8009 -25.1388 -25.1350 -17.5442 -17.5308 -17.3584 -17.3580 1.4543 1.5429 7.3948 7.4474 8.6434 8.6834 8.8576 8.8606 13.5861 13.6355 14.3015 14.3793 14.5070 14.5255 16.8414 16.9060 k = 0.5296 0.2032 0.2525 ( 1284 PWs) bands (ev): -50.8009 -50.8009 -25.1395 -25.1352 -17.5449 -17.5297 -17.3607 -17.3602 1.4609 1.5601 7.4029 7.4610 8.6185 8.6670 8.8724 8.8790 13.5094 13.5625 14.2737 14.3613 14.4990 14.5197 16.9033 16.9825 k = 0.5329 0.1937 0.2578 ( 1283 PWs) bands (ev): -50.8008 -50.8008 -25.1401 -25.1354 -17.5454 -17.5286 -17.3632 -17.3625 1.4688 1.5784 7.4122 7.4753 8.5917 8.6488 8.8898 8.8996 13.4258 13.4817 14.2463 14.3432 14.4928 14.5153 16.9605 17.0468 k = 0.5362 0.1842 0.2632 ( 1283 PWs) bands (ev): -50.8007 -50.8007 -25.1407 -25.1356 -17.5459 -17.5274 -17.3660 -17.3651 1.4778 1.5977 7.4226 7.4902 8.5635 8.6293 8.9095 8.9224 13.3363 13.3940 14.2191 14.3248 14.4889 14.5127 17.0088 17.0903 k = 0.5395 0.1747 0.2686 ( 1283 PWs) bands (ev): -50.8006 -50.8006 -25.1414 -25.1359 -17.5464 -17.5262 -17.3690 -17.3678 1.4880 1.6179 7.4340 7.5055 8.5343 8.6092 8.9314 8.9473 13.2419 13.3005 14.1921 14.3060 14.4872 14.5121 17.0483 17.1234 k = 0.5428 0.1652 0.2740 ( 1281 PWs) bands (ev): -50.8005 -50.8005 -25.1421 -25.1362 -17.5468 -17.5250 -17.3722 -17.3706 1.4992 1.6389 7.4462 7.5207 8.5047 8.5891 8.9552 8.9739 13.1434 13.2025 14.1653 14.2867 14.4877 14.5135 17.0817 17.1523 k = 0.5461 0.1557 0.2793 ( 1285 PWs) bands (ev): -50.8005 -50.8005 -25.1429 -25.1366 -17.5474 -17.5238 -17.3756 -17.3736 1.5114 1.6606 7.4590 7.5356 8.4752 8.5697 8.9809 9.0024 13.0418 13.1008 14.1387 14.2670 14.4904 14.5170 17.1113 17.1785 k = 0.5493 0.1462 0.2847 ( 1284 PWs) bands (ev): -50.8004 -50.8004 -25.1436 -25.1369 -17.5478 -17.5226 -17.3791 -17.3767 1.5244 1.6828 7.4722 7.5497 8.4463 8.5517 9.0083 9.0324 12.9377 12.9964 14.1124 14.2471 14.4951 14.5222 17.1382 17.2021 k = 0.5526 0.1367 0.2901 ( 1287 PWs) bands (ev): -50.8003 -50.8003 -25.1444 -25.1374 -17.5483 -17.5214 -17.3828 -17.3799 1.5382 1.7056 7.4853 7.5625 8.4186 8.5361 9.0372 9.0639 12.8318 12.8900 14.0867 14.2272 14.5016 14.5291 17.1630 17.2230 k = 0.5559 0.1272 0.2954 ( 1285 PWs) bands (ev): -50.8002 -50.8002 -25.1451 -25.1378 -17.5487 -17.5201 -17.3866 -17.3831 1.5527 1.7286 7.4980 7.5736 8.3930 8.5234 9.0675 9.0968 12.7247 12.7823 14.0616 14.2076 14.5096 14.5373 17.1857 17.2408 k = 0.5592 0.1177 0.3008 ( 1280 PWs) bands (ev): -50.8000 -50.8000 -25.1458 -25.1382 -17.5490 -17.5188 -17.3904 -17.3864 1.5678 1.7520 7.5096 7.5822 8.3700 8.5147 9.0990 9.1309 12.6170 12.6739 14.0375 14.1886 14.5189 14.5465 17.2063 17.2553 k = 0.5625 0.1083 0.3062 ( 1280 PWs) bands (ev): -50.7999 -50.7999 -25.1465 -25.1386 -17.5494 -17.5176 -17.3944 -17.3897 1.5834 1.7754 7.5196 7.5878 8.3505 8.5108 9.1316 9.1661 12.5092 12.5655 14.0146 14.1703 14.5293 14.5566 17.2244 17.2661 k = 0.5658 0.0988 0.3116 ( 1284 PWs) bands (ev): -50.7998 -50.7998 -25.1474 -25.1392 -17.5499 -17.5164 -17.3985 -17.3931 1.5994 1.7987 7.5274 7.5899 8.3354 8.5122 9.1652 9.2022 12.4015 12.4575 13.9931 14.1532 14.5405 14.5671 17.2400 17.2729 k = 0.5691 0.0893 0.3169 ( 1282 PWs) bands (ev): -50.7997 -50.7997 -25.1481 -25.1397 -17.5503 -17.5152 -17.4025 -17.3964 1.6156 1.8219 7.5321 7.5881 8.3255 8.5196 9.1995 9.2390 12.2946 12.3503 13.9732 14.1374 14.5522 14.5778 17.2527 17.2755 k = 0.5724 0.0798 0.3223 ( 1282 PWs) bands (ev): -50.7996 -50.7996 -25.1488 -25.1402 -17.5507 -17.5140 -17.4066 -17.3996 1.6321 1.8449 7.5333 7.5823 8.3216 8.5333 9.2344 9.2764 12.1887 12.2443 13.9552 14.1233 14.5642 14.5884 17.2624 17.2737 k = 0.5757 0.0703 0.3277 ( 1280 PWs) bands (ev): -50.7995 -50.7995 -25.1495 -25.1407 -17.5511 -17.5129 -17.4106 -17.4028 1.6486 1.8674 7.5305 7.5723 8.3241 8.5535 9.2697 9.3143 12.0842 12.1401 13.9393 14.1110 14.5762 14.5986 17.2674 17.2687 k = 0.5789 0.0608 0.3330 ( 1280 PWs) bands (ev): -50.7993 -50.7993 -25.1503 -25.1412 -17.5516 -17.5119 -17.4146 -17.4059 1.6651 1.8894 7.5234 7.5584 8.3333 8.5801 9.3052 9.3524 11.9815 12.0379 13.9258 14.1007 14.5878 14.6081 17.2568 17.2715 k = 0.5822 0.0513 0.3384 ( 1276 PWs) bands (ev): -50.7992 -50.7992 -25.1509 -25.1417 -17.5520 -17.5108 -17.4184 -17.4088 1.6814 1.9107 7.5120 7.5409 8.3494 8.6127 9.3408 9.3905 11.8810 11.9382 13.9147 14.0928 14.5988 14.6166 17.2419 17.2706 k = 0.5855 0.0418 0.3438 ( 1276 PWs) bands (ev): -50.7991 -50.7991 -25.1516 -25.1422 -17.5525 -17.5100 -17.4221 -17.4117 1.6975 1.9313 7.4966 7.5202 8.3719 8.6510 9.3762 9.4284 11.7829 11.8414 13.9063 14.0873 14.6089 14.6237 17.2231 17.2659 k = 0.5888 0.0323 0.3492 ( 1278 PWs) bands (ev): -50.7990 -50.7990 -25.1522 -25.1428 -17.5530 -17.5092 -17.4257 -17.4144 1.7133 1.9510 7.4775 7.4966 8.4005 8.6944 9.4113 9.4661 11.6876 11.7477 13.9009 14.0844 14.6177 14.6292 17.2006 17.2572 k = 0.5921 0.0228 0.3545 ( 1278 PWs) bands (ev): -50.7989 -50.7989 -25.1529 -25.1433 -17.5536 -17.5086 -17.4290 -17.4170 1.7287 1.9696 7.4553 7.4708 8.4345 8.7424 9.4458 9.5032 11.5956 11.6576 13.8985 14.0843 14.6250 14.6327 17.1750 17.2445 k = 0.5954 0.0133 0.3599 ( 1278 PWs) bands (ev): -50.7988 -50.7988 -25.1535 -25.1438 -17.5541 -17.5082 -17.4321 -17.4193 1.7435 1.9872 7.4305 7.4431 8.4731 8.7943 9.4795 9.5395 11.5072 11.5715 13.8993 14.0871 14.6305 14.6341 17.1468 17.2280 k = 0.5987 0.0038 0.3653 ( 1282 PWs) bands (ev): -50.7987 -50.7987 -25.1541 -25.1443 -17.5547 -17.5080 -17.4349 -17.4215 1.7577 2.0036 7.4035 7.4139 8.5158 8.8495 9.5123 9.5749 11.4228 11.4898 13.9035 14.0929 14.6331 14.6337 17.1166 17.2075 k = 0.6020-0.0057 0.3706 ( 1282 PWs) bands (ev): -50.7986 -50.7986 -25.1546 -25.1448 -17.5553 -17.5080 -17.4373 -17.4235 1.7713 2.0186 7.3748 7.3835 8.5616 8.9074 9.5440 9.6092 11.3430 11.4129 13.9112 14.1017 14.6294 14.6345 17.0851 17.1833 k = 0.6053-0.0152 0.3760 ( 1282 PWs) bands (ev): -50.7986 -50.7986 -25.1551 -25.1453 -17.5558 -17.5081 -17.4394 -17.4252 1.7840 2.0323 7.3449 7.3523 8.6098 8.9673 9.5743 9.6422 11.2681 11.3413 13.9224 14.1135 14.6229 14.6326 17.0530 17.1557 k = 0.6086-0.0247 0.3814 ( 1282 PWs) bands (ev): -50.7985 -50.7985 -25.1555 -25.1457 -17.5564 -17.5085 -17.4411 -17.4268 1.7958 2.0445 7.3139 7.3204 8.6598 9.0283 9.6030 9.6737 11.1989 11.2753 13.9373 14.1283 14.6137 14.6278 17.0209 17.1248 k = 0.6118-0.0342 0.3868 ( 1286 PWs) bands (ev): -50.7984 -50.7984 -25.1559 -25.1462 -17.5569 -17.5092 -17.4425 -17.4281 1.8068 2.0552 7.2823 7.2882 8.7107 9.0896 9.6302 9.7034 11.1359 11.2156 13.9559 14.1458 14.6019 14.6200 16.9895 17.0910 k = 0.6151-0.0437 0.3921 ( 1288 PWs) bands (ev): -50.7984 -50.7984 -25.1563 -25.1466 -17.5575 -17.5100 -17.4434 -17.4292 1.8166 2.0643 7.2502 7.2557 8.7617 9.1503 9.6554 9.7314 11.0797 11.1625 13.9781 14.1657 14.5879 14.6092 16.9593 17.0545 k = 0.6184-0.0532 0.3975 ( 1292 PWs) bands (ev): -50.7983 -50.7983 -25.1566 -25.1470 -17.5580 -17.5111 -17.4439 -17.4301 1.8254 2.0716 7.2179 7.2231 8.8122 9.2094 9.6788 9.7572 11.0311 11.1165 14.0040 14.1875 14.5722 14.5954 16.9308 17.0156 k = 0.6217-0.0627 0.4029 ( 1288 PWs) bands (ev): -50.7983 -50.7983 -25.1567 -25.1471 -17.5582 -17.5122 -17.4440 -17.4307 1.8331 2.0773 7.1854 7.1906 8.8615 9.2659 9.7001 9.7809 10.9909 11.0781 14.0332 14.2100 14.5561 14.5789 16.9043 16.9748 k = 0.6250-0.0722 0.4082 ( 1288 PWs) bands (ev): -50.7982 -50.7982 -25.1568 -25.1474 -17.5585 -17.5134 -17.4438 -17.4311 1.8395 2.0812 7.1529 7.1582 8.9087 9.3185 9.7194 9.8022 10.9598 11.0477 14.0657 14.2317 14.5416 14.5601 16.8798 16.9322 k = 0.6250-0.0722 0.4082 ( 1288 PWs) bands (ev): -50.7982 -50.7982 -25.1568 -25.1474 -17.5585 -17.5134 -17.4438 -17.4311 1.8395 2.0812 7.1529 7.1582 8.9087 9.3185 9.7194 9.8022 10.9598 11.0477 14.0657 14.2317 14.5416 14.5601 16.8798 16.9322 k = 0.6193-0.0689 0.4175 ( 1288 PWs) bands (ev): -50.7982 -50.7982 -25.1568 -25.1474 -17.5585 -17.5134 -17.4439 -17.4311 1.8396 2.0815 7.1545 7.1600 8.9057 9.3105 9.7192 9.8118 10.9585 11.0460 14.0571 14.2330 14.5237 14.5861 16.8513 16.9611 k = 0.6136-0.0656 0.4268 ( 1284 PWs) bands (ev): -50.7982 -50.7982 -25.1568 -25.1473 -17.5584 -17.5132 -17.4441 -17.4313 1.8399 2.0825 7.1592 7.1654 8.8967 9.2877 9.7208 9.8369 10.9547 11.0410 14.0342 14.2329 14.5109 14.6241 16.8072 17.0059 k = 0.6080-0.0623 0.4361 ( 1276 PWs) bands (ev): -50.7982 -50.7982 -25.1567 -25.1472 -17.5581 -17.5128 -17.4444 -17.4315 1.8404 2.0842 7.1672 7.1743 8.8822 9.2529 9.7268 9.8717 10.9484 11.0328 14.0027 14.2248 14.5128 14.6654 16.7622 17.0490 k = 0.6023-0.0590 0.4454 ( 1274 PWs) bands (ev): -50.7982 -50.7982 -25.1567 -25.1471 -17.5579 -17.5123 -17.4450 -17.4320 1.8411 2.0864 7.1784 7.1865 8.8627 9.2093 9.7376 9.9121 10.9397 11.0216 13.9666 14.2069 14.5292 14.7081 16.7179 17.0732 k = 0.5966-0.0558 0.4546 ( 1274 PWs) bands (ev): -50.7982 -50.7982 -25.1568 -25.1472 -17.5576 -17.5118 -17.4458 -17.4326 1.8420 2.0892 7.1928 7.2021 8.8389 9.1596 9.7523 9.9553 10.9289 11.0075 13.9284 14.1813 14.5564 14.7512 16.6747 17.0511 k = 0.5909-0.0525 0.4639 ( 1276 PWs) bands (ev): -50.7982 -50.7982 -25.1570 -25.1472 -17.5574 -17.5112 -17.4467 -17.4334 1.8430 2.0925 7.2103 7.2208 8.8114 9.1058 9.7700 9.9995 10.9160 10.9908 13.8896 14.1514 14.5903 14.7941 16.6330 17.0067 k = 0.5852-0.0492 0.4732 ( 1277 PWs) bands (ev): -50.7982 -50.7982 -25.1571 -25.1473 -17.5570 -17.5104 -17.4478 -17.4343 1.8443 2.0963 7.2309 7.2427 8.7810 9.0491 9.7897 10.0435 10.9013 10.9720 13.8511 14.1195 14.6282 14.8360 16.5928 16.9578 k = 0.5795-0.0459 0.4825 ( 1275 PWs) bands (ev): -50.7981 -50.7981 -25.1572 -25.1473 -17.5566 -17.5096 -17.4490 -17.4353 1.8456 2.1005 7.2545 7.2674 8.7482 8.9907 9.8107 10.0865 10.8850 10.9515 13.8135 14.0874 14.6681 14.8765 16.5543 16.9080 k = 0.5739-0.0426 0.4918 ( 1271 PWs) bands (ev): -50.7981 -50.7981 -25.1573 -25.1472 -17.5561 -17.5086 -17.4503 -17.4363 1.8472 2.1049 7.2808 7.2950 8.7136 8.9311 9.8322 10.1276 10.8673 10.9297 13.7774 14.0562 14.7090 14.9152 16.5179 16.8582 k = 0.5682-0.0394 0.5010 ( 1274 PWs) bands (ev): -50.7981 -50.7981 -25.1575 -25.1473 -17.5557 -17.5075 -17.4517 -17.4375 1.8488 2.1097 7.3096 7.3251 8.6776 8.8711 9.8536 10.1664 10.8485 10.9074 13.7431 14.0264 14.7499 14.9516 16.4837 16.8090 k = 0.5625-0.0361 0.5103 ( 1274 PWs) bands (ev): -50.7981 -50.7981 -25.1576 -25.1474 -17.5553 -17.5064 -17.4532 -17.4388 1.8505 2.1145 7.3409 7.3575 8.6407 8.8110 9.8745 10.2022 10.8286 10.8851 13.7110 13.9986 14.7902 14.9852 16.4521 16.7606 k = 0.5568-0.0328 0.5196 ( 1274 PWs) bands (ev): -50.7981 -50.7981 -25.1578 -25.1474 -17.5548 -17.5052 -17.4548 -17.4400 1.8524 2.1194 7.3741 7.3919 8.6034 8.7514 9.8944 10.2347 10.8079 10.8636 13.6814 13.9732 14.8295 15.0157 16.4233 16.7135 k = 0.5511-0.0295 0.5289 ( 1272 PWs) bands (ev): -50.7980 -50.7980 -25.1579 -25.1474 -17.5544 -17.5040 -17.4564 -17.4412 1.8542 2.1243 7.4089 7.4279 8.5660 8.6927 9.9131 10.2636 10.7866 10.8436 13.6545 13.9503 14.8672 15.0427 16.3977 16.6678 k = 0.5455-0.0262 0.5381 ( 1276 PWs) bands (ev): -50.7980 -50.7980 -25.1581 -25.1476 -17.5540 -17.5028 -17.4581 -17.4425 1.8560 2.1290 7.4448 7.4651 8.5291 8.6354 9.9301 10.2886 10.7650 10.8255 13.6306 13.9301 14.9031 15.0659 16.3756 16.6239 k = 0.5398-0.0230 0.5474 ( 1274 PWs) bands (ev): -50.7980 -50.7980 -25.1583 -25.1476 -17.5536 -17.5014 -17.4597 -17.4436 1.8578 2.1336 7.4812 7.5027 8.4931 8.5800 9.9453 10.3097 10.7438 10.8097 13.6096 13.9127 14.9366 15.0850 16.3573 16.5824 k = 0.5341-0.0197 0.5567 ( 1274 PWs) bands (ev): -50.7980 -50.7980 -25.1584 -25.1476 -17.5533 -17.5001 -17.4613 -17.4447 1.8595 2.1378 7.5172 7.5400 8.4587 8.5275 9.9586 10.3269 10.7235 10.7962 13.5917 13.8981 14.9672 15.1000 16.3430 16.5437 k = 0.5284-0.0164 0.5660 ( 1273 PWs) bands (ev): -50.7980 -50.7980 -25.1585 -25.1476 -17.5530 -17.4989 -17.4628 -17.4457 1.8611 2.1416 7.5520 7.5759 8.4267 8.4786 9.9699 10.3403 10.7048 10.7850 13.5770 13.8862 14.9947 15.1108 16.3328 16.5083 k = 0.5227-0.0131 0.5753 ( 1277 PWs) bands (ev): -50.7980 -50.7980 -25.1587 -25.1478 -17.5528 -17.4977 -17.4643 -17.4466 1.8625 2.1449 7.5841 7.6090 8.3981 8.4347 9.9789 10.3504 10.6884 10.7759 13.5654 13.8770 15.0183 15.1179 16.3265 16.4769 k = 0.5170-0.0098 0.5845 ( 1269 PWs) bands (ev): -50.7979 -50.7979 -25.1586 -25.1476 -17.5525 -17.4966 -17.4654 -17.4471 1.8637 2.1476 7.6123 7.6378 8.3739 8.3973 9.9859 10.3575 10.6747 10.7689 13.5567 13.8703 15.0375 15.1218 16.3236 16.4504 k = 0.5114-0.0066 0.5938 ( 1261 PWs) bands (ev): -50.7979 -50.7979 -25.1585 -25.1475 -17.5523 -17.4957 -17.4662 -17.4475 1.8647 2.1497 7.6346 7.6602 8.3556 8.3684 9.9908 10.3621 10.6645 10.7637 13.5509 13.8658 15.0518 15.1233 16.3232 16.4300 k = 0.5057-0.0033 0.6031 ( 1256 PWs) bands (ev): -50.7979 -50.7979 -25.1585 -25.1474 -17.5521 -17.4952 -17.4667 -17.4477 1.8653 2.1510 7.6492 7.6744 8.3441 8.3499 9.9936 10.3646 10.6580 10.7605 13.5476 13.8633 15.0603 15.1237 16.3240 16.4169 k = 0.5000 0.0000 0.6124 ( 1256 PWs) bands (ev): -50.7979 -50.7979 -25.1585 -25.1474 -17.5521 -17.4950 -17.4669 -17.4478 1.8655 2.1515 7.6544 7.6792 8.3401 8.3437 9.9945 10.3654 10.6558 10.7594 13.5466 13.8626 15.0630 15.1237 16.3244 16.4125 k = 0.5000 0.0000 0.6124 ( 1256 PWs) bands (ev): -50.7979 -50.7979 -25.1585 -25.1474 -17.5521 -17.4950 -17.4669 -17.4478 1.8655 2.1515 7.6544 7.6792 8.3401 8.3437 9.9945 10.3654 10.6558 10.7594 13.5466 13.8626 15.0630 15.1237 16.3244 16.4125 k = 0.5000 0.0066 0.6031 ( 1256 PWs) bands (ev): -50.7979 -50.7979 -25.1584 -25.1474 -17.5521 -17.4950 -17.4668 -17.4477 1.8649 2.1507 7.6544 7.6807 8.3374 8.3426 9.9924 10.3642 10.6600 10.7615 13.5477 13.8630 15.0582 15.1236 16.3252 16.4223 k = 0.5000 0.0131 0.5938 ( 1262 PWs) bands (ev): -50.7979 -50.7979 -25.1585 -25.1474 -17.5522 -17.4952 -17.4665 -17.4473 1.8631 2.1486 7.6545 7.6850 8.3302 8.3386 9.9859 10.3601 10.6726 10.7683 13.5510 13.8643 15.0453 15.1220 16.3298 16.4492 k = 0.5000 0.0197 0.5845 ( 1266 PWs) bands (ev): -50.7979 -50.7979 -25.1585 -25.1474 -17.5523 -17.4955 -17.4659 -17.4467 1.8601 2.1450 7.6551 7.6916 8.3194 8.3312 9.9750 10.3522 10.6934 10.7806 13.5564 13.8665 15.0266 15.1172 16.3418 16.4887 k = 0.5000 0.0262 0.5753 ( 1272 PWs) bands (ev): -50.7980 -50.7980 -25.1584 -25.1474 -17.5524 -17.4958 -17.4650 -17.4458 1.8559 2.1400 7.6566 7.7000 8.3055 8.3206 9.9599 10.3393 10.7224 10.7998 13.5638 13.8695 15.0041 15.1083 16.3626 16.5377 k = 0.5000 0.0328 0.5660 ( 1270 PWs) bands (ev): -50.7980 -50.7980 -25.1582 -25.1472 -17.5523 -17.4962 -17.4638 -17.4446 1.8506 2.1336 7.6590 7.7100 8.2889 8.3070 9.9405 10.3203 10.7591 10.8270 13.5731 13.8734 14.9792 15.0951 16.3925 16.5941 k = 0.5000 0.0394 0.5567 ( 1272 PWs) bands (ev): -50.7981 -50.7981 -25.1579 -25.1470 -17.5523 -17.4966 -17.4623 -17.4433 1.8441 2.1258 7.6623 7.7214 8.2703 8.2911 9.9171 10.2946 10.8033 10.8627 13.5841 13.8782 14.9528 15.0782 16.4307 16.6561 k = 0.5000 0.0459 0.5474 ( 1268 PWs) bands (ev): -50.7981 -50.7981 -25.1575 -25.1467 -17.5522 -17.4972 -17.4604 -17.4416 1.8366 2.1166 7.6665 7.7338 8.2502 8.2734 9.8899 10.2622 10.8545 10.9070 13.5966 13.8838 14.9256 15.0580 16.4762 16.7226 k = 0.5000 0.0525 0.5381 ( 1270 PWs) bands (ev): -50.7982 -50.7982 -25.1572 -25.1464 -17.5522 -17.4979 -17.4583 -17.4398 1.8280 2.1061 7.6712 7.7469 8.2292 8.2544 9.8590 10.2236 10.9123 10.9596 13.6106 13.8903 14.8982 15.0353 16.5276 16.7921 k = 0.5000 0.0590 0.5289 ( 1274 PWs) bands (ev): -50.7983 -50.7983 -25.1569 -25.1461 -17.5522 -17.4987 -17.4559 -17.4379 1.8184 2.0943 7.6762 7.7605 8.2081 8.2350 9.8250 10.1796 10.9762 11.0198 13.6257 13.8977 14.8709 15.0109 16.5838 16.8636 k = 0.5000 0.0656 0.5196 ( 1274 PWs) bands (ev): -50.7983 -50.7983 -25.1565 -25.1458 -17.5522 -17.4995 -17.4532 -17.4357 1.8078 2.0812 7.6812 7.7739 8.1876 8.2159 9.7880 10.1308 11.0458 11.0869 13.6419 13.9060 14.8440 14.9852 16.6433 16.9361 k = 0.5000 0.0722 0.5103 ( 1276 PWs) bands (ev): -50.7984 -50.7984 -25.1560 -25.1454 -17.5521 -17.5005 -17.4503 -17.4333 1.7963 2.0669 7.6856 7.7867 8.1686 8.1981 9.7486 10.0780 11.1207 11.1602 13.6591 13.9151 14.8176 14.9589 16.7049 17.0086 k = 0.5000 0.0787 0.5010 ( 1274 PWs) bands (ev): -50.7985 -50.7985 -25.1555 -25.1450 -17.5520 -17.5014 -17.4470 -17.4308 1.7840 2.0514 7.6891 7.7978 8.1519 8.1824 9.7071 10.0222 11.2003 11.2391 13.6770 13.9251 14.7920 14.9323 16.7675 17.0800 k = 0.5000 0.0853 0.4918 ( 1276 PWs) bands (ev): -50.7986 -50.7986 -25.1550 -25.1446 -17.5519 -17.5025 -17.4437 -17.4282 1.7709 2.0348 7.6909 7.8066 8.1384 8.1701 9.6639 9.9639 11.2844 11.3230 13.6958 13.9360 14.7671 14.9057 16.8299 17.1493 k = 0.5000 0.0919 0.4825 ( 1280 PWs) bands (ev): -50.7987 -50.7987 -25.1544 -25.1442 -17.5518 -17.5037 -17.4402 -17.4255 1.7571 2.0171 7.6906 7.8117 8.1291 8.1620 9.6194 9.9039 11.3724 11.4112 13.7151 13.9479 14.7431 14.8794 16.8912 17.2157 k = 0.5000 0.0984 0.4732 ( 1280 PWs) bands (ev): -50.7988 -50.7988 -25.1538 -25.1437 -17.5516 -17.5048 -17.4364 -17.4226 1.7427 1.9984 7.6877 7.8126 8.1246 8.1593 9.5740 9.8426 11.4640 11.5035 13.7352 13.9606 14.7199 14.8536 16.9503 17.2782 k = 0.5000 0.1050 0.4639 ( 1282 PWs) bands (ev): -50.7989 -50.7989 -25.1532 -25.1432 -17.5515 -17.5060 -17.4325 -17.4196 1.7276 1.9788 7.6820 7.8086 8.1252 8.1623 9.5280 9.7808 11.5589 11.5993 13.7558 13.9743 14.6976 14.8283 17.0064 17.3357 k = 0.5000 0.1115 0.4546 ( 1280 PWs) bands (ev): -50.7990 -50.7990 -25.1525 -25.1427 -17.5513 -17.5072 -17.4285 -17.4165 1.7122 1.9584 7.6734 7.7999 8.1309 8.1713 9.4818 9.7188 11.6568 11.6982 13.7770 13.9889 14.6763 14.8037 17.0587 17.3865 k = 0.5000 0.1181 0.4454 ( 1280 PWs) bands (ev): -50.7991 -50.7991 -25.1518 -25.1422 -17.5511 -17.5084 -17.4244 -17.4133 1.6963 1.9372 7.6621 7.7872 8.1413 8.1859 9.4356 9.6570 11.7572 11.7999 13.7988 14.0044 14.6558 14.7799 17.1064 17.4267 k = 0.5000 0.1247 0.4361 ( 1274 PWs) bands (ev): -50.7992 -50.7992 -25.1510 -25.1415 -17.5507 -17.5096 -17.4201 -17.4099 1.6802 1.9153 7.6484 7.7713 8.1560 8.2051 9.3898 9.5960 11.8599 11.9040 13.8212 14.0208 14.6362 14.7569 17.1489 17.4392 k = 0.5000 0.1312 0.4268 ( 1274 PWs) bands (ev): -50.7993 -50.7993 -25.1502 -25.1410 -17.5505 -17.5109 -17.4158 -17.4066 1.6638 1.8929 7.6330 7.7531 8.1744 8.2282 9.3447 9.5359 11.9646 12.0101 13.8442 14.0381 14.6175 14.7347 17.1856 17.4200 k = 0.5000 0.1378 0.4175 ( 1272 PWs) bands (ev): -50.7994 -50.7994 -25.1494 -25.1404 -17.5502 -17.5122 -17.4116 -17.4032 1.6474 1.8700 7.6162 7.7333 8.1961 8.2542 9.3004 9.4772 12.0710 12.1180 13.8678 14.0563 14.5998 14.7133 17.2160 17.3926 k = 0.5000 0.1443 0.4082 ( 1272 PWs) bands (ev): -50.7996 -50.7996 -25.1487 -25.1399 -17.5499 -17.5134 -17.4073 -17.3998 1.6309 1.8467 7.5986 7.7124 8.2206 8.2826 9.2572 9.4201 12.1786 12.2273 13.8920 14.0753 14.5831 14.6929 17.2396 17.3629 k = 0.5000 0.1509 0.3990 ( 1274 PWs) bands (ev): -50.7997 -50.7997 -25.1479 -25.1394 -17.5496 -17.5148 -17.4031 -17.3964 1.6145 1.8231 7.5804 7.6910 8.2474 8.3126 9.2153 9.3649 12.2873 12.3376 13.9169 14.0951 14.5674 14.6733 17.2561 17.3322 k = 0.5000 0.1575 0.3897 ( 1274 PWs) bands (ev): -50.7998 -50.7998 -25.1472 -25.1389 -17.5493 -17.5161 -17.3988 -17.3929 1.5983 1.7994 7.5621 7.6694 8.2760 8.3439 9.1748 9.3117 12.3967 12.4485 13.9425 14.1156 14.5528 14.6547 17.2652 17.3010 k = 0.5000 0.1640 0.3804 ( 1276 PWs) bands (ev): -50.7999 -50.7999 -25.1464 -25.1385 -17.5491 -17.5174 -17.3947 -17.3895 1.5824 1.7756 7.5439 7.6478 8.3062 8.3759 9.1360 9.2607 12.5064 12.5597 13.9688 14.1368 14.5394 14.6371 17.2653 17.2710 k = 0.5000 0.1706 0.3711 ( 1276 PWs) bands (ev): -50.8000 -50.8000 -25.1457 -25.1380 -17.5487 -17.5187 -17.3906 -17.3861 1.5669 1.7519 7.5261 7.6264 8.3375 8.4083 9.0989 9.2121 12.6160 12.6708 13.9957 14.1585 14.5273 14.6205 17.2369 17.2620 k = 0.5000 0.1771 0.3619 ( 1276 PWs) bands (ev): -50.8001 -50.8001 -25.1449 -25.1376 -17.5484 -17.5200 -17.3866 -17.3828 1.5519 1.7284 7.5087 7.6054 8.3696 8.4407 9.0636 9.1660 12.7252 12.7813 14.0234 14.1806 14.5167 14.6049 17.2051 17.2494 k = 0.5000 0.1837 0.3526 ( 1282 PWs) bands (ev): -50.8003 -50.8003 -25.1443 -25.1373 -17.5481 -17.5213 -17.3829 -17.3796 1.5375 1.7052 7.4921 7.5848 8.4021 8.4729 9.0303 9.1224 12.8334 12.8906 14.0516 14.2030 14.5076 14.5906 17.1732 17.2304 k = 0.5000 0.1903 0.3433 ( 1278 PWs) bands (ev): -50.8003 -50.8003 -25.1434 -25.1368 -17.5476 -17.5225 -17.3791 -17.3764 1.5238 1.6823 7.4762 7.5649 8.4348 8.5045 8.9991 9.0816 12.9401 12.9982 14.0806 14.2256 14.5003 14.5775 17.1412 17.2058 k = 0.5000 0.1968 0.3340 ( 1278 PWs) bands (ev): -50.8004 -50.8004 -25.1427 -25.1364 -17.5472 -17.5238 -17.3755 -17.3733 1.5108 1.6600 7.4613 7.5456 8.4674 8.5352 8.9700 9.0434 13.0447 13.1034 14.1101 14.2480 14.4950 14.5658 17.1086 17.1766 k = 0.5000 0.2034 0.3247 ( 1280 PWs) bands (ev): -50.8005 -50.8005 -25.1420 -25.1361 -17.5468 -17.5250 -17.3722 -17.3704 1.4987 1.6383 7.4473 7.5271 8.4995 8.5646 8.9432 9.0081 13.1467 13.2055 14.1402 14.2703 14.4918 14.5556 17.0747 17.1440 k = 0.5000 0.2099 0.3155 ( 1282 PWs) bands (ev): -50.8006 -50.8006 -25.1414 -25.1359 -17.5463 -17.5262 -17.3690 -17.3676 1.4876 1.6174 7.4344 7.5093 8.5309 8.5926 8.9186 8.9755 13.2453 13.3037 14.1707 14.2921 14.4910 14.5471 17.0377 17.1095 k = 0.5000 0.2165 0.3062 ( 1278 PWs) bands (ev): -50.8007 -50.8007 -25.1406 -25.1355 -17.5458 -17.5273 -17.3660 -17.3648 1.4775 1.5972 7.4226 7.4925 8.5612 8.6187 8.8965 8.9458 13.3396 13.3970 14.2016 14.3135 14.4927 14.5404 16.9954 17.0748 k = 0.5000 0.2231 0.2969 ( 1282 PWs) bands (ev): -50.8008 -50.8008 -25.1400 -25.1354 -17.5453 -17.5286 -17.3633 -17.3624 1.4685 1.5779 7.4120 7.4765 8.5901 8.6427 8.8768 8.9190 13.4288 13.4844 14.2328 14.3343 14.4968 14.5359 16.9461 17.0384 k = 0.5000 0.2296 0.2876 ( 1278 PWs) bands (ev): -50.8009 -50.8009 -25.1393 -25.1351 -17.5447 -17.5296 -17.3607 -17.3600 1.4607 1.5597 7.4027 7.4615 8.6173 8.6641 8.8598 8.8951 13.5120 13.5648 14.2640 14.3547 14.5031 14.5335 16.8908 16.9842 k = 0.5000 0.2362 0.2784 ( 1280 PWs) bands (ev): -50.8009 -50.8009 -25.1388 -25.1350 -17.5442 -17.5307 -17.3584 -17.3579 1.4541 1.5425 7.3946 7.4475 8.6424 8.6826 8.8455 8.8743 13.5882 13.6372 14.2951 14.3748 14.5112 14.5335 16.8325 16.9078 k = 0.5000 0.2427 0.2691 ( 1278 PWs) bands (ev): -50.8010 -50.8010 -25.1382 -25.1349 -17.5436 -17.5318 -17.3563 -17.3560 1.4489 1.5266 7.3878 7.4347 8.6650 8.6978 8.8340 8.8568 13.6565 13.7008 14.3257 14.3945 14.5207 14.5358 16.7746 16.8318 k = 0.5000 0.2493 0.2598 ( 1278 PWs) bands (ev): -50.8010 -50.8010 -25.1377 -25.1348 -17.5429 -17.5329 -17.3545 -17.3543 1.4450 1.5118 7.3824 7.4229 8.6847 8.7095 8.8253 8.8428 13.7162 13.7548 14.3553 14.4137 14.5308 14.5402 16.7200 16.7629 k = 0.5000 0.2559 0.2505 ( 1280 PWs) bands (ev): -50.8011 -50.8011 -25.1373 -25.1348 -17.5423 -17.5339 -17.3530 -17.3529 1.4425 1.4983 7.3783 7.4123 8.7010 8.7177 8.8190 8.8327 13.7668 13.7991 14.3832 14.4317 14.5410 14.5464 16.6710 16.7028 k = 0.5000 0.2624 0.2412 ( 1280 PWs) bands (ev): -50.8011 -50.8011 -25.1368 -25.1349 -17.5416 -17.5349 -17.3517 -17.3517 1.4414 1.4862 7.3755 7.4030 8.7133 8.7229 8.8148 8.8265 13.8081 13.8338 14.4086 14.4475 14.5508 14.5536 16.6293 16.6523 k = 0.5000 0.2690 0.2320 ( 1280 PWs) bands (ev): -50.8012 -50.8012 -25.1364 -25.1350 -17.5409 -17.5359 -17.3507 -17.3507 1.4418 1.4754 7.3742 7.3949 8.7216 8.7259 8.8129 8.8232 13.8403 13.8593 14.4306 14.4601 14.5596 14.5608 16.5960 16.6120 k = 0.5000 0.2756 0.2227 ( 1280 PWs) bands (ev): -50.8012 -50.8012 -25.1361 -25.1351 -17.5401 -17.5368 -17.3500 -17.3500 1.4437 1.4661 7.3742 7.3881 8.7262 8.7275 8.8132 8.8211 13.8637 13.8761 14.4483 14.4683 14.5667 14.5671 16.5722 16.5823 k = 0.5000 0.2821 0.2134 ( 1276 PWs) bands (ev): -50.8012 -50.8012 -25.1357 -25.1352 -17.5393 -17.5376 -17.3496 -17.3496 1.4471 1.4583 7.3756 7.3826 8.7282 8.7283 8.8149 8.8193 13.8787 13.8848 14.4613 14.4714 14.5713 14.5714 16.5586 16.5635 k = 0.5000 0.2887 0.2041 ( 1260 PWs) bands (ev): -50.8011 -50.8011 -25.1351 -25.1351 -17.5382 -17.5382 -17.3492 -17.3492 1.4520 1.4520 7.3784 7.3784 8.7286 8.7286 8.8172 8.8172 13.8857 13.8857 14.4690 14.4690 14.5729 14.5729 16.5556 16.5556 k = 0.5000 0.2887 0.2041 ( 1260 PWs) bands (ev): -50.8011 -50.8011 -25.1351 -25.1351 -17.5382 -17.5382 -17.3492 -17.3492 1.4520 1.4520 7.3784 7.3784 8.7286 8.7286 8.8172 8.8172 13.8857 13.8857 14.4690 14.4690 14.5729 14.5729 16.5556 16.5556 k = 0.4967 0.2868 0.2149 ( 1278 PWs) bands (ev): -50.8012 -50.8012 -25.1357 -25.1352 -17.5393 -17.5376 -17.3496 -17.3496 1.4470 1.4583 7.3756 7.3826 8.7282 8.7283 8.8149 8.8193 13.8786 13.8848 14.4613 14.4714 14.5713 14.5714 16.5586 16.5635 k = 0.4934 0.2849 0.2256 ( 1284 PWs) bands (ev): -50.8012 -50.8012 -25.1361 -25.1352 -17.5402 -17.5368 -17.3501 -17.3501 1.4436 1.4662 7.3742 7.3881 8.7263 8.7274 8.8132 8.8211 13.8636 13.8761 14.4483 14.4682 14.5664 14.5673 16.5724 16.5824 k = 0.4901 0.2830 0.2364 ( 1284 PWs) bands (ev): -50.8012 -50.8012 -25.1365 -25.1350 -17.5410 -17.5359 -17.3508 -17.3508 1.4418 1.4755 7.3742 7.3949 8.7218 8.7256 8.8131 8.8230 13.8401 13.8591 14.4305 14.4600 14.5587 14.5614 16.5963 16.6123 k = 0.4868 0.2811 0.2471 ( 1284 PWs) bands (ev): -50.8011 -50.8011 -25.1369 -25.1350 -17.5417 -17.5350 -17.3518 -17.3517 1.4414 1.4863 7.3755 7.4031 8.7138 8.7223 8.8159 8.8256 13.8077 13.8335 14.4087 14.4476 14.5491 14.5546 16.6300 16.6526 k = 0.4836 0.2792 0.2578 ( 1284 PWs) bands (ev): -50.8011 -50.8011 -25.1374 -25.1349 -17.5424 -17.5340 -17.3530 -17.3529 1.4425 1.4985 7.3783 7.4124 8.7016 8.7168 8.8222 8.8297 13.7661 13.7986 14.3838 14.4322 14.5383 14.5472 16.6726 16.7030 k = 0.4803 0.2773 0.2686 ( 1284 PWs) bands (ev): -50.8011 -50.8011 -25.1378 -25.1349 -17.5430 -17.5329 -17.3546 -17.3544 1.4450 1.5120 7.3824 7.4230 8.6855 8.7085 8.8319 8.8362 13.7151 13.7539 14.3570 14.4151 14.5272 14.5397 16.7231 16.7629 k = 0.4770 0.2754 0.2793 ( 1282 PWs) bands (ev): -50.8010 -50.8010 -25.1383 -25.1350 -17.5436 -17.5319 -17.3563 -17.3561 1.4490 1.5268 7.3879 7.4347 8.6659 8.6973 8.8449 8.8455 13.6549 13.6995 14.3293 14.3973 14.5166 14.5323 16.7801 16.8311 k = 0.4737 0.2735 0.2901 ( 1280 PWs) bands (ev): -50.8009 -50.8009 -25.1388 -25.1350 -17.5442 -17.5308 -17.3584 -17.3580 1.4543 1.5429 7.3948 7.4474 8.6434 8.6834 8.8576 8.8606 13.5861 13.6355 14.3015 14.3793 14.5070 14.5255 16.8414 16.9060 k = 0.4704 0.2716 0.3008 ( 1284 PWs) bands (ev): -50.8009 -50.8009 -25.1395 -25.1352 -17.5449 -17.5297 -17.3607 -17.3602 1.4609 1.5601 7.4029 7.4610 8.6185 8.6670 8.8724 8.8790 13.5094 13.5625 14.2737 14.3613 14.4990 14.5197 16.9033 16.9825 k = 0.4671 0.2697 0.3116 ( 1283 PWs) bands (ev): -50.8008 -50.8008 -25.1401 -25.1354 -17.5454 -17.5286 -17.3632 -17.3625 1.4688 1.5784 7.4122 7.4753 8.5917 8.6488 8.8898 8.8996 13.4258 13.4817 14.2463 14.3432 14.4928 14.5153 16.9605 17.0468 k = 0.4638 0.2678 0.3223 ( 1283 PWs) bands (ev): -50.8007 -50.8007 -25.1407 -25.1356 -17.5459 -17.5274 -17.3660 -17.3651 1.4778 1.5977 7.4226 7.4902 8.5635 8.6293 8.9095 8.9224 13.3363 13.3940 14.2191 14.3248 14.4889 14.5127 17.0088 17.0903 k = 0.4605 0.2659 0.3330 ( 1283 PWs) bands (ev): -50.8006 -50.8006 -25.1414 -25.1359 -17.5464 -17.5262 -17.3690 -17.3678 1.4880 1.6179 7.4340 7.5055 8.5343 8.6092 8.9314 8.9473 13.2419 13.3005 14.1921 14.3060 14.4872 14.5121 17.0483 17.1234 k = 0.4572 0.2640 0.3438 ( 1281 PWs) bands (ev): -50.8005 -50.8005 -25.1421 -25.1362 -17.5468 -17.5250 -17.3722 -17.3706 1.4992 1.6389 7.4462 7.5207 8.5047 8.5891 8.9552 8.9739 13.1434 13.2025 14.1653 14.2867 14.4877 14.5135 17.0817 17.1523 k = 0.4539 0.2621 0.3545 ( 1285 PWs) bands (ev): -50.8005 -50.8005 -25.1429 -25.1366 -17.5474 -17.5238 -17.3756 -17.3736 1.5114 1.6606 7.4590 7.5356 8.4752 8.5697 8.9809 9.0024 13.0418 13.1008 14.1387 14.2670 14.4904 14.5170 17.1113 17.1785 k = 0.4507 0.2602 0.3653 ( 1284 PWs) bands (ev): -50.8004 -50.8004 -25.1436 -25.1369 -17.5478 -17.5226 -17.3791 -17.3767 1.5244 1.6828 7.4722 7.5497 8.4463 8.5517 9.0083 9.0324 12.9377 12.9964 14.1124 14.2471 14.4951 14.5222 17.1382 17.2021 k = 0.4474 0.2583 0.3760 ( 1287 PWs) bands (ev): -50.8003 -50.8003 -25.1444 -25.1374 -17.5483 -17.5214 -17.3828 -17.3799 1.5382 1.7056 7.4853 7.5625 8.4186 8.5361 9.0372 9.0639 12.8318 12.8900 14.0867 14.2272 14.5016 14.5291 17.1630 17.2230 k = 0.4441 0.2564 0.3868 ( 1285 PWs) bands (ev): -50.8002 -50.8002 -25.1451 -25.1378 -17.5487 -17.5201 -17.3866 -17.3831 1.5527 1.7286 7.4980 7.5736 8.3930 8.5234 9.0675 9.0968 12.7247 12.7823 14.0616 14.2076 14.5096 14.5373 17.1857 17.2408 k = 0.4408 0.2545 0.3975 ( 1280 PWs) bands (ev): -50.8000 -50.8000 -25.1458 -25.1382 -17.5490 -17.5188 -17.3904 -17.3864 1.5678 1.7520 7.5096 7.5822 8.3700 8.5147 9.0990 9.1309 12.6170 12.6739 14.0375 14.1886 14.5189 14.5465 17.2063 17.2553 k = 0.4375 0.2526 0.4082 ( 1280 PWs) bands (ev): -50.7999 -50.7999 -25.1465 -25.1386 -17.5494 -17.5176 -17.3944 -17.3897 1.5834 1.7754 7.5196 7.5878 8.3505 8.5108 9.1316 9.1661 12.5092 12.5655 14.0146 14.1703 14.5293 14.5566 17.2244 17.2661 k = 0.4342 0.2507 0.4190 ( 1284 PWs) bands (ev): -50.7998 -50.7998 -25.1474 -25.1392 -17.5499 -17.5164 -17.3985 -17.3931 1.5994 1.7987 7.5274 7.5899 8.3354 8.5122 9.1652 9.2022 12.4015 12.4575 13.9931 14.1532 14.5405 14.5671 17.2400 17.2729 k = 0.4309 0.2488 0.4297 ( 1282 PWs) bands (ev): -50.7997 -50.7997 -25.1481 -25.1397 -17.5503 -17.5152 -17.4025 -17.3964 1.6156 1.8219 7.5321 7.5881 8.3255 8.5196 9.1995 9.2390 12.2946 12.3503 13.9732 14.1374 14.5522 14.5778 17.2527 17.2755 k = 0.4276 0.2469 0.4405 ( 1282 PWs) bands (ev): -50.7996 -50.7996 -25.1488 -25.1402 -17.5507 -17.5140 -17.4066 -17.3996 1.6321 1.8449 7.5333 7.5823 8.3216 8.5333 9.2344 9.2764 12.1887 12.2443 13.9552 14.1233 14.5642 14.5884 17.2624 17.2737 k = 0.4243 0.2450 0.4512 ( 1280 PWs) bands (ev): -50.7995 -50.7995 -25.1495 -25.1407 -17.5511 -17.5129 -17.4106 -17.4028 1.6486 1.8674 7.5305 7.5723 8.3241 8.5535 9.2697 9.3143 12.0842 12.1401 13.9393 14.1110 14.5762 14.5986 17.2674 17.2687 k = 0.4211 0.2431 0.4620 ( 1280 PWs) bands (ev): -50.7993 -50.7993 -25.1503 -25.1412 -17.5516 -17.5119 -17.4146 -17.4059 1.6651 1.8894 7.5234 7.5584 8.3333 8.5801 9.3052 9.3524 11.9815 12.0379 13.9258 14.1007 14.5878 14.6081 17.2568 17.2715 k = 0.4178 0.2412 0.4727 ( 1276 PWs) bands (ev): -50.7992 -50.7992 -25.1509 -25.1417 -17.5520 -17.5108 -17.4184 -17.4088 1.6814 1.9107 7.5120 7.5409 8.3494 8.6127 9.3408 9.3905 11.8810 11.9382 13.9147 14.0928 14.5988 14.6166 17.2419 17.2706 k = 0.4145 0.2393 0.4835 ( 1276 PWs) bands (ev): -50.7991 -50.7991 -25.1516 -25.1422 -17.5525 -17.5100 -17.4221 -17.4117 1.6975 1.9313 7.4966 7.5202 8.3719 8.6510 9.3762 9.4284 11.7829 11.8414 13.9063 14.0873 14.6089 14.6237 17.2231 17.2659 k = 0.4112 0.2374 0.4942 ( 1278 PWs) bands (ev): -50.7990 -50.7990 -25.1522 -25.1428 -17.5530 -17.5092 -17.4257 -17.4144 1.7133 1.9510 7.4775 7.4966 8.4005 8.6944 9.4113 9.4661 11.6876 11.7477 13.9009 14.0844 14.6177 14.6292 17.2006 17.2572 k = 0.4079 0.2355 0.5049 ( 1278 PWs) bands (ev): -50.7989 -50.7989 -25.1529 -25.1433 -17.5536 -17.5086 -17.4290 -17.4170 1.7287 1.9696 7.4553 7.4708 8.4345 8.7424 9.4458 9.5032 11.5956 11.6576 13.8985 14.0843 14.6250 14.6327 17.1750 17.2445 k = 0.4046 0.2336 0.5157 ( 1278 PWs) bands (ev): -50.7988 -50.7988 -25.1535 -25.1438 -17.5541 -17.5082 -17.4321 -17.4193 1.7435 1.9872 7.4305 7.4431 8.4731 8.7943 9.4795 9.5395 11.5072 11.5715 13.8993 14.0871 14.6305 14.6341 17.1468 17.2280 k = 0.4013 0.2317 0.5264 ( 1282 PWs) bands (ev): -50.7987 -50.7987 -25.1541 -25.1443 -17.5547 -17.5080 -17.4349 -17.4215 1.7577 2.0036 7.4035 7.4139 8.5158 8.8495 9.5123 9.5749 11.4228 11.4898 13.9035 14.0929 14.6331 14.6337 17.1166 17.2075 k = 0.3980 0.2298 0.5372 ( 1282 PWs) bands (ev): -50.7986 -50.7986 -25.1546 -25.1448 -17.5553 -17.5080 -17.4373 -17.4235 1.7713 2.0186 7.3748 7.3835 8.5616 8.9074 9.5440 9.6092 11.3430 11.4129 13.9112 14.1017 14.6294 14.6345 17.0851 17.1833 k = 0.3947 0.2279 0.5479 ( 1282 PWs) bands (ev): -50.7986 -50.7986 -25.1551 -25.1453 -17.5558 -17.5081 -17.4394 -17.4252 1.7840 2.0323 7.3449 7.3523 8.6098 8.9673 9.5743 9.6422 11.2681 11.3413 13.9224 14.1135 14.6229 14.6326 17.0530 17.1557 k = 0.3914 0.2260 0.5587 ( 1282 PWs) bands (ev): -50.7985 -50.7985 -25.1555 -25.1457 -17.5564 -17.5085 -17.4411 -17.4268 1.7958 2.0445 7.3139 7.3204 8.6598 9.0283 9.6030 9.6737 11.1989 11.2753 13.9373 14.1283 14.6137 14.6278 17.0209 17.1248 k = 0.3882 0.2241 0.5694 ( 1286 PWs) bands (ev): -50.7984 -50.7984 -25.1559 -25.1462 -17.5569 -17.5092 -17.4425 -17.4281 1.8068 2.0552 7.2823 7.2882 8.7107 9.0896 9.6302 9.7034 11.1359 11.2156 13.9559 14.1458 14.6019 14.6200 16.9895 17.0910 k = 0.3849 0.2222 0.5801 ( 1288 PWs) bands (ev): -50.7984 -50.7984 -25.1563 -25.1466 -17.5575 -17.5100 -17.4434 -17.4292 1.8166 2.0643 7.2502 7.2557 8.7617 9.1503 9.6554 9.7314 11.0797 11.1625 13.9781 14.1657 14.5879 14.6092 16.9593 17.0545 k = 0.3816 0.2203 0.5909 ( 1292 PWs) bands (ev): -50.7983 -50.7983 -25.1566 -25.1470 -17.5580 -17.5111 -17.4439 -17.4301 1.8254 2.0716 7.2179 7.2231 8.8122 9.2094 9.6788 9.7572 11.0311 11.1165 14.0040 14.1875 14.5722 14.5954 16.9308 17.0156 k = 0.3783 0.2184 0.6016 ( 1288 PWs) bands (ev): -50.7983 -50.7983 -25.1567 -25.1471 -17.5582 -17.5122 -17.4440 -17.4307 1.8331 2.0773 7.1854 7.1906 8.8615 9.2659 9.7001 9.7809 10.9909 11.0781 14.0332 14.2100 14.5561 14.5789 16.9043 16.9748 k = 0.3750 0.2165 0.6124 ( 1288 PWs) bands (ev): -50.7982 -50.7982 -25.1568 -25.1474 -17.5585 -17.5134 -17.4438 -17.4311 1.8395 2.0812 7.1529 7.1582 8.9087 9.3185 9.7194 9.8022 10.9598 11.0477 14.0657 14.2317 14.5416 14.5601 16.8798 16.9322 k = 0.6250-0.0722 0.4082 ( 1288 PWs) bands (ev): -50.7982 -50.7982 -25.1568 -25.1474 -17.5585 -17.5134 -17.4438 -17.4311 1.8395 2.0812 7.1529 7.1582 8.9087 9.3185 9.7194 9.8022 10.9598 11.0477 14.0657 14.2317 14.5416 14.5601 16.8798 16.9322 k = 0.6193-0.0820 0.4082 ( 1288 PWs) bands (ev): -50.7982 -50.7982 -25.1570 -25.1477 -17.5589 -17.5157 -17.4431 -17.4315 1.8492 2.0857 7.0973 7.1029 8.9876 9.4040 9.7510 9.8367 10.9173 11.0050 14.1238 14.2582 14.5279 14.5293 16.8367 16.8573 k = 0.6136-0.0919 0.4082 ( 1288 PWs) bands (ev): -50.7982 -50.7982 -25.1571 -25.1481 -17.5593 -17.5180 -17.4421 -17.4317 1.8584 2.0889 7.0428 7.0486 9.0649 9.4860 9.7828 9.8711 10.8812 10.9680 14.1798 14.2636 14.5002 14.5403 16.7829 16.7884 k = 0.6080-0.1017 0.4082 ( 1288 PWs) bands (ev): -50.7981 -50.7981 -25.1571 -25.1484 -17.5596 -17.5204 -17.4410 -17.4318 1.8671 2.0910 6.9895 6.9956 9.1404 9.5634 9.8153 9.9052 10.8515 10.9363 14.2317 14.2511 14.4794 14.5722 16.7090 16.7353 k = 0.6023-0.1115 0.4082 ( 1284 PWs) bands (ev): -50.7981 -50.7981 -25.1571 -25.1486 -17.5599 -17.5228 -17.4397 -17.4316 1.8754 2.0920 6.9376 6.9440 9.2136 9.6346 9.8494 9.9389 10.8279 10.9097 14.2289 14.2758 14.4696 14.6170 16.6359 16.6781 k = 0.5966-0.1214 0.4082 ( 1276 PWs) bands (ev): -50.7980 -50.7980 -25.1569 -25.1487 -17.5601 -17.5251 -17.4383 -17.4312 1.8833 2.0920 6.8874 6.8940 9.2843 9.6978 9.8859 9.9722 10.8104 10.8879 14.2038 14.3060 14.4774 14.6684 16.5637 16.6175 k = 0.5909-0.1312 0.4082 ( 1280 PWs) bands (ev): -50.7980 -50.7980 -25.1569 -25.1491 -17.5604 -17.5276 -17.4370 -17.4309 1.8909 2.0910 6.8390 6.8459 9.3520 9.7514 9.9259 10.0048 10.7988 10.8705 14.1796 14.3196 14.5055 14.7232 16.4926 16.5539 k = 0.5852-0.1411 0.4082 ( 1280 PWs) bands (ev): -50.7980 -50.7980 -25.1568 -25.1494 -17.5606 -17.5300 -17.4356 -17.4305 1.8983 2.0891 6.7927 6.7997 9.4165 9.7949 9.9693 10.0367 10.7927 10.8572 14.1584 14.3227 14.5480 14.7794 16.4227 16.4881 k = 0.5795-0.1509 0.4082 ( 1280 PWs) bands (ev): -50.7980 -50.7980 -25.1567 -25.1497 -17.5608 -17.5324 -17.4342 -17.4299 1.9054 2.0864 6.7486 6.7557 9.4775 9.8294 10.0146 10.0678 10.7917 10.8477 14.1417 14.3227 14.5977 14.8360 16.3543 16.4205 k = 0.5739-0.1607 0.4082 ( 1280 PWs) bands (ev): -50.7980 -50.7980 -25.1566 -25.1500 -17.5609 -17.5347 -17.4328 -17.4293 1.9124 2.0829 6.7070 6.7141 9.5348 9.8568 10.0595 10.0979 10.7951 10.8415 14.1303 14.3236 14.6506 14.8924 16.2874 16.3515 k = 0.5682-0.1706 0.4082 ( 1280 PWs) bands (ev): -50.7980 -50.7980 -25.1564 -25.1502 -17.5610 -17.5370 -17.4314 -17.4286 1.9192 2.0788 6.6679 6.6749 9.5883 9.8788 10.1023 10.1269 10.8022 10.8382 14.1247 14.3273 14.7047 14.9480 16.2224 16.2817 k = 0.5625-0.1804 0.4082 ( 1280 PWs) bands (ev): -50.7980 -50.7980 -25.1563 -25.1505 -17.5611 -17.5391 -17.4301 -17.4279 1.9259 2.0741 6.6315 6.6383 9.6378 9.8968 10.1418 10.1546 10.8119 10.8374 14.1254 14.3344 14.7590 15.0024 16.1595 16.2118 k = 0.5568-0.1903 0.4082 ( 1276 PWs) bands (ev): -50.7980 -50.7980 -25.1560 -25.1507 -17.5610 -17.5412 -17.4288 -17.4271 1.9326 2.0688 6.5979 6.6045 9.6832 9.9115 10.1775 10.1810 10.8235 10.8387 14.1325 14.3450 14.8131 15.0550 16.0993 16.1423 k = 0.5511-0.2001 0.4082 ( 1286 PWs) bands (ev): -50.7980 -50.7980 -25.1560 -25.1511 -17.5610 -17.5433 -17.4277 -17.4265 1.9392 2.0631 6.5672 6.5735 9.7247 9.9235 10.2058 10.2092 10.8357 10.8416 14.1459 14.3586 14.8665 15.1053 16.0422 16.0744 k = 0.5455-0.2099 0.4082 ( 1286 PWs) bands (ev): -50.7980 -50.7980 -25.1557 -25.1514 -17.5609 -17.5452 -17.4267 -17.4258 1.9459 2.0570 6.5396 6.5454 9.7621 9.9330 10.2289 10.2369 10.8457 10.8478 14.1654 14.3747 14.9188 15.1523 15.9891 16.0092 k = 0.5398-0.2198 0.4082 ( 1282 PWs) bands (ev): -50.7980 -50.7980 -25.1554 -25.1516 -17.5606 -17.5470 -17.4256 -17.4251 1.9526 2.0506 6.5151 6.5204 9.7956 9.9403 10.2502 10.2608 10.8507 10.8589 14.1903 14.3921 14.9698 15.1951 15.9413 15.9483 k = 0.5341-0.2296 0.4082 ( 1286 PWs) bands (ev): -50.7980 -50.7980 -25.1552 -25.1519 -17.5604 -17.5487 -17.4249 -17.4245 1.9593 2.0439 6.4937 6.4984 9.8253 9.9455 10.2694 10.2811 10.8562 10.8686 14.2199 14.4094 15.0190 15.2321 15.8936 15.9002 k = 0.5284-0.2395 0.4082 ( 1286 PWs) bands (ev): -50.7980 -50.7980 -25.1550 -25.1522 -17.5600 -17.5503 -17.4241 -17.4239 1.9661 2.0371 6.4757 6.4797 9.8514 9.9487 10.2864 10.2979 10.8620 10.8763 14.2531 14.4249 15.0660 15.2614 15.8475 15.8680 k = 0.5227-0.2493 0.4082 ( 1290 PWs) bands (ev): -50.7980 -50.7980 -25.1548 -25.1526 -17.5596 -17.5519 -17.4236 -17.4235 1.9730 2.0300 6.4609 6.4642 9.8739 9.9499 10.3009 10.3112 10.8677 10.8820 14.2885 14.4366 15.1103 15.2808 15.8123 15.8466 k = 0.5170-0.2592 0.4082 ( 1294 PWs) bands (ev): -50.7980 -50.7980 -25.1546 -25.1529 -17.5591 -17.5533 -17.4232 -17.4231 1.9800 2.0229 6.4495 6.4520 9.8932 9.9490 10.3128 10.3211 10.8732 10.8857 14.3243 14.4427 15.1513 15.2889 15.7902 15.8370 k = 0.5114-0.2690 0.4082 ( 1298 PWs) bands (ev): -50.7980 -50.7980 -25.1544 -25.1533 -17.5584 -17.5546 -17.4229 -17.4229 1.9870 2.0157 6.4414 6.4431 9.9092 9.9459 10.3219 10.3277 10.8781 10.8873 14.3586 14.4415 15.1885 15.2854 15.7826 15.8363 k = 0.5057-0.2788 0.4082 ( 1298 PWs) bands (ev): -50.7980 -50.7980 -25.1541 -25.1536 -17.5576 -17.5557 -17.4227 -17.4227 1.9941 2.0085 6.4368 6.4376 9.9224 9.9405 10.3281 10.3311 10.8822 10.8871 14.3893 14.4320 15.2216 15.2716 15.7897 15.8302 k = 0.5000-0.2887 0.4082 ( 1298 PWs) bands (ev): -50.7980 -50.7980 -25.1539 -25.1539 -17.5567 -17.5567 -17.4226 -17.4226 2.0013 2.0013 6.4355 6.4355 9.9327 9.9327 10.3312 10.3312 10.8853 10.8853 14.4143 14.4143 15.2497 15.2497 15.8089 15.8089 Writing output data file HfC.save init_run : 2.84s CPU 12.77s WALL ( 1 calls) electrons : 158.51s CPU 163.49s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.21s CPU 1.37s WALL ( 1 calls) Called by electrons: c_bands : 158.48s CPU 163.15s WALL ( 1 calls) v_of_rho : 0.06s CPU 0.85s WALL ( 1 calls) v_h : 0.01s CPU 0.22s WALL ( 1 calls) v_xc : 0.06s CPU 0.44s WALL ( 1 calls) newd : 0.07s CPU 0.35s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.03s WALL ( 407 calls) cegterg : 116.17s CPU 117.13s WALL ( 824 calls) Called by sum_band: Called by *egterg: h_psi : 57.85s CPU 62.42s WALL ( 12042 calls) s_psi : 2.91s CPU 3.92s WALL ( 12042 calls) g_psi : 0.04s CPU 0.12s WALL ( 10811 calls) cdiaghg : 39.42s CPU 37.43s WALL ( 11218 calls) cegterg:over : 9.62s CPU 7.83s WALL ( 10811 calls) cegterg:upda : 0.25s CPU 1.10s WALL ( 10811 calls) cegterg:last : 0.29s CPU 0.80s WALL ( 2060 calls) Called by h_psi: h_psi:vloc : 49.50s CPU 54.46s WALL ( 12042 calls) h_psi:vnl : 8.33s CPU 7.84s WALL ( 12042 calls) add_vuspsi : 1.11s CPU 2.62s WALL ( 12042 calls) General routines calbec : 7.21s CPU 5.14s WALL ( 12042 calls) fft : 0.12s CPU 1.13s WALL ( 19 calls) ffts : 0.01s CPU 0.05s WALL ( 4 calls) fftw : 47.88s CPU 52.02s WALL ( 608568 calls) interpolate : 0.05s CPU 0.10s WALL ( 4 calls) davcio : 0.01s CPU 2.87s WALL ( 814 calls) Parallel routines fft_scatter : 41.03s CPU 42.82s WALL ( 608591 calls) PWSCF : 3m 9.89s CPU 4m34.54s WALL This run was terminated on: 16:34:21 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=