Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:24:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./BeSe.save/ file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 77 28 8 2691 607 95 Max 78 29 9 2695 620 99 Sum 2779 1039 301 96917 22123 3479 bravais-lattice index = 14 lattice parameter (alat) = 6.8148 a.u. unit-cell volume = 223.7933 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.814814 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 Se 6.00 78.96000 Se( 1.00) Be 4.00 9.01220 Be( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 409 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024450 k( 2) = ( 0.0080645 -0.0046561 0.0065847), wk = 0.0024450 k( 3) = ( 0.0161290 -0.0093121 0.0131693), wk = 0.0024450 k( 4) = ( 0.0241936 -0.0139682 0.0197540), wk = 0.0024450 k( 5) = ( 0.0322581 -0.0186242 0.0263386), wk = 0.0024450 k( 6) = ( 0.0403226 -0.0232803 0.0329232), wk = 0.0024450 k( 7) = ( 0.0483871 -0.0279363 0.0395079), wk = 0.0024450 k( 8) = ( 0.0564516 -0.0325924 0.0460925), wk = 0.0024450 k( 9) = ( 0.0645161 -0.0372484 0.0526772), wk = 0.0024450 k( 10) = ( 0.0725806 -0.0419045 0.0592619), wk = 0.0024450 k( 11) = ( 0.0806452 -0.0465605 0.0658465), wk = 0.0024450 k( 12) = ( 0.0887097 -0.0512166 0.0724312), wk = 0.0024450 k( 13) = ( 0.0967742 -0.0558726 0.0790158), wk = 0.0024450 k( 14) = ( 0.1048387 -0.0605287 0.0856004), wk = 0.0024450 k( 15) = ( 0.1129032 -0.0651847 0.0921851), wk = 0.0024450 k( 16) = ( 0.1209677 -0.0698408 0.0987697), wk = 0.0024450 k( 17) = ( 0.1290323 -0.0744968 0.1053544), wk = 0.0024450 k( 18) = ( 0.1370968 -0.0791529 0.1119390), wk = 0.0024450 k( 19) = ( 0.1451613 -0.0838089 0.1185237), wk = 0.0024450 k( 20) = ( 0.1532258 -0.0884650 0.1251083), wk = 0.0024450 k( 21) = ( 0.1612903 -0.0931210 0.1316930), wk = 0.0024450 k( 22) = ( 0.1693548 -0.0977771 0.1382776), wk = 0.0024450 k( 23) = ( 0.1774194 -0.1024331 0.1448623), wk = 0.0024450 k( 24) = ( 0.1854839 -0.1070892 0.1514469), wk = 0.0024450 k( 25) = ( 0.1935484 -0.1117452 0.1580316), wk = 0.0024450 k( 26) = ( 0.2016129 -0.1164013 0.1646162), wk = 0.0024450 k( 27) = ( 0.2096774 -0.1210573 0.1712009), wk = 0.0024450 k( 28) = ( 0.2177419 -0.1257134 0.1777855), wk = 0.0024450 k( 29) = ( 0.2258064 -0.1303694 0.1843702), wk = 0.0024450 k( 30) = ( 0.2338710 -0.1350255 0.1909548), wk = 0.0024450 k( 31) = ( 0.2419355 -0.1396815 0.1975395), wk = 0.0024450 k( 32) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0024450 k( 33) = ( 0.2580645 -0.1489936 0.2107088), wk = 0.0024450 k( 34) = ( 0.2661290 -0.1536497 0.2172934), wk = 0.0024450 k( 35) = ( 0.2741936 -0.1583057 0.2238781), wk = 0.0024450 k( 36) = ( 0.2822581 -0.1629618 0.2304627), wk = 0.0024450 k( 37) = ( 0.2903226 -0.1676178 0.2370474), wk = 0.0024450 k( 38) = ( 0.2983871 -0.1722739 0.2436320), wk = 0.0024450 k( 39) = ( 0.3064516 -0.1769299 0.2502167), wk = 0.0024450 k( 40) = ( 0.3145161 -0.1815860 0.2568013), wk = 0.0024450 k( 41) = ( 0.3225807 -0.1862420 0.2633860), wk = 0.0024450 k( 42) = ( 0.3306452 -0.1908981 0.2699706), wk = 0.0024450 k( 43) = ( 0.3387097 -0.1955541 0.2765553), wk = 0.0024450 k( 44) = ( 0.3467742 -0.2002102 0.2831399), wk = 0.0024450 k( 45) = ( 0.3548387 -0.2048662 0.2897246), wk = 0.0024450 k( 46) = ( 0.3629032 -0.2095223 0.2963092), wk = 0.0024450 k( 47) = ( 0.3709677 -0.2141783 0.3028939), wk = 0.0024450 k( 48) = ( 0.3790323 -0.2188344 0.3094785), wk = 0.0024450 k( 49) = ( 0.3870968 -0.2234904 0.3160632), wk = 0.0024450 k( 50) = ( 0.3951613 -0.2281465 0.3226478), wk = 0.0024450 k( 51) = ( 0.4032258 -0.2328025 0.3292325), wk = 0.0024450 k( 52) = ( 0.4112903 -0.2374586 0.3358171), wk = 0.0024450 k( 53) = ( 0.4193548 -0.2421146 0.3424018), wk = 0.0024450 k( 54) = ( 0.4274193 -0.2467707 0.3489864), wk = 0.0024450 k( 55) = ( 0.4354839 -0.2514267 0.3555711), wk = 0.0024450 k( 56) = ( 0.4435484 -0.2560828 0.3621557), wk = 0.0024450 k( 57) = ( 0.4516129 -0.2607388 0.3687404), wk = 0.0024450 k( 58) = ( 0.4596774 -0.2653949 0.3753250), wk = 0.0024450 k( 59) = ( 0.4677419 -0.2700509 0.3819097), wk = 0.0024450 k( 60) = ( 0.4758064 -0.2747070 0.3884943), wk = 0.0024450 k( 61) = ( 0.4838710 -0.2793630 0.3950790), wk = 0.0024450 k( 62) = ( 0.4919355 -0.2840191 0.4016636), wk = 0.0024450 k( 63) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0024450 k( 64) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0024450 k( 65) = ( 0.5000000 -0.2793630 0.4148329), wk = 0.0024450 k( 66) = ( 0.5000000 -0.2700509 0.4214176), wk = 0.0024450 k( 67) = ( 0.5000000 -0.2607388 0.4280022), wk = 0.0024450 k( 68) = ( 0.5000000 -0.2514267 0.4345869), wk = 0.0024450 k( 69) = ( 0.5000000 -0.2421146 0.4411715), wk = 0.0024450 k( 70) = ( 0.5000000 -0.2328025 0.4477562), wk = 0.0024450 k( 71) = ( 0.5000000 -0.2234904 0.4543408), wk = 0.0024450 k( 72) = ( 0.5000000 -0.2141783 0.4609255), wk = 0.0024450 k( 73) = ( 0.5000000 -0.2048662 0.4675101), wk = 0.0024450 k( 74) = ( 0.5000000 -0.1955541 0.4740948), wk = 0.0024450 k( 75) = ( 0.5000000 -0.1862420 0.4806794), wk = 0.0024450 k( 76) = ( 0.5000000 -0.1769299 0.4872641), wk = 0.0024450 k( 77) = ( 0.5000000 -0.1676178 0.4938487), wk = 0.0024450 k( 78) = ( 0.5000000 -0.1583057 0.5004334), wk = 0.0024450 k( 79) = ( 0.5000000 -0.1489936 0.5070180), wk = 0.0024450 k( 80) = ( 0.5000000 -0.1396815 0.5136027), wk = 0.0024450 k( 81) = ( 0.5000000 -0.1303694 0.5201873), wk = 0.0024450 k( 82) = ( 0.5000000 -0.1210573 0.5267720), wk = 0.0024450 k( 83) = ( 0.5000000 -0.1117452 0.5333566), wk = 0.0024450 k( 84) = ( 0.5000000 -0.1024331 0.5399413), wk = 0.0024450 k( 85) = ( 0.5000000 -0.0931210 0.5465259), wk = 0.0024450 k( 86) = ( 0.5000000 -0.0838089 0.5531106), wk = 0.0024450 k( 87) = ( 0.5000000 -0.0744968 0.5596952), wk = 0.0024450 k( 88) = ( 0.5000000 -0.0651847 0.5662799), wk = 0.0024450 k( 89) = ( 0.5000000 -0.0558726 0.5728645), wk = 0.0024450 k( 90) = ( 0.5000000 -0.0465605 0.5794492), wk = 0.0024450 k( 91) = ( 0.5000000 -0.0372484 0.5860338), wk = 0.0024450 k( 92) = ( 0.5000000 -0.0279363 0.5926185), wk = 0.0024450 k( 93) = ( 0.5000000 -0.0186242 0.5992031), wk = 0.0024450 k( 94) = ( 0.5000000 -0.0093121 0.6057878), wk = 0.0024450 k( 95) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0024450 k( 96) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0024450 k( 97) = ( 0.4943182 0.0098412 0.6123724), wk = 0.0024450 k( 98) = ( 0.4886364 0.0196824 0.6123724), wk = 0.0024450 k( 99) = ( 0.4829545 0.0295236 0.6123724), wk = 0.0024450 k( 100) = ( 0.4772727 0.0393648 0.6123724), wk = 0.0024450 k( 101) = ( 0.4715909 0.0492060 0.6123724), wk = 0.0024450 k( 102) = ( 0.4659091 0.0590472 0.6123724), wk = 0.0024450 k( 103) = ( 0.4602273 0.0688884 0.6123724), wk = 0.0024450 k( 104) = ( 0.4545455 0.0787296 0.6123724), wk = 0.0024450 k( 105) = ( 0.4488636 0.0885708 0.6123724), wk = 0.0024450 k( 106) = ( 0.4431818 0.0984120 0.6123724), wk = 0.0024450 k( 107) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0024450 k( 108) = ( 0.4318182 0.1180944 0.6123724), wk = 0.0024450 k( 109) = ( 0.4261364 0.1279356 0.6123724), wk = 0.0024450 k( 110) = ( 0.4204545 0.1377768 0.6123724), wk = 0.0024450 k( 111) = ( 0.4147727 0.1476180 0.6123724), wk = 0.0024450 k( 112) = ( 0.4090909 0.1574592 0.6123724), wk = 0.0024450 k( 113) = ( 0.4034091 0.1673004 0.6123724), wk = 0.0024450 k( 114) = ( 0.3977273 0.1771416 0.6123724), wk = 0.0024450 k( 115) = ( 0.3920455 0.1869828 0.6123724), wk = 0.0024450 k( 116) = ( 0.3863636 0.1968239 0.6123724), wk = 0.0024450 k( 117) = ( 0.3806818 0.2066652 0.6123724), wk = 0.0024450 k( 118) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0024450 k( 119) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0024450 k( 120) = ( 0.3693182 0.2132260 0.6030941), wk = 0.0024450 k( 121) = ( 0.3636364 0.2099456 0.5938157), wk = 0.0024450 k( 122) = ( 0.3579545 0.2066652 0.5845373), wk = 0.0024450 k( 123) = ( 0.3522727 0.2033848 0.5752589), wk = 0.0024450 k( 124) = ( 0.3465909 0.2001044 0.5659806), wk = 0.0024450 k( 125) = ( 0.3409091 0.1968240 0.5567022), wk = 0.0024450 k( 126) = ( 0.3352273 0.1935436 0.5474239), wk = 0.0024450 k( 127) = ( 0.3295455 0.1902632 0.5381455), wk = 0.0024450 k( 128) = ( 0.3238636 0.1869828 0.5288671), wk = 0.0024450 k( 129) = ( 0.3181818 0.1837024 0.5195887), wk = 0.0024450 k( 130) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0024450 k( 131) = ( 0.3068182 0.1771416 0.5010320), wk = 0.0024450 k( 132) = ( 0.3011364 0.1738612 0.4917536), wk = 0.0024450 k( 133) = ( 0.2954545 0.1705808 0.4824752), wk = 0.0024450 k( 134) = ( 0.2897727 0.1673004 0.4731969), wk = 0.0024450 k( 135) = ( 0.2840909 0.1640200 0.4639185), wk = 0.0024450 k( 136) = ( 0.2784091 0.1607396 0.4546401), wk = 0.0024450 k( 137) = ( 0.2727273 0.1574592 0.4453618), wk = 0.0024450 k( 138) = ( 0.2670455 0.1541788 0.4360834), wk = 0.0024450 k( 139) = ( 0.2613636 0.1508984 0.4268050), wk = 0.0024450 k( 140) = ( 0.2556818 0.1476180 0.4175267), wk = 0.0024450 k( 141) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0024450 k( 142) = ( 0.2443182 0.1410572 0.3989699), wk = 0.0024450 k( 143) = ( 0.2386364 0.1377768 0.3896916), wk = 0.0024450 k( 144) = ( 0.2329546 0.1344964 0.3804132), wk = 0.0024450 k( 145) = ( 0.2272727 0.1312160 0.3711348), wk = 0.0024450 k( 146) = ( 0.2215909 0.1279356 0.3618564), wk = 0.0024450 k( 147) = ( 0.2159091 0.1246552 0.3525781), wk = 0.0024450 k( 148) = ( 0.2102273 0.1213748 0.3432997), wk = 0.0024450 k( 149) = ( 0.2045454 0.1180944 0.3340213), wk = 0.0024450 k( 150) = ( 0.1988636 0.1148140 0.3247430), wk = 0.0024450 k( 151) = ( 0.1931818 0.1115336 0.3154646), wk = 0.0024450 k( 152) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0024450 k( 153) = ( 0.1818182 0.1049728 0.2969078), wk = 0.0024450 k( 154) = ( 0.1761364 0.1016924 0.2876295), wk = 0.0024450 k( 155) = ( 0.1704546 0.0984120 0.2783511), wk = 0.0024450 k( 156) = ( 0.1647727 0.0951316 0.2690727), wk = 0.0024450 k( 157) = ( 0.1590909 0.0918512 0.2597944), wk = 0.0024450 k( 158) = ( 0.1534091 0.0885708 0.2505160), wk = 0.0024450 k( 159) = ( 0.1477273 0.0852904 0.2412376), wk = 0.0024450 k( 160) = ( 0.1420454 0.0820100 0.2319593), wk = 0.0024450 k( 161) = ( 0.1363636 0.0787296 0.2226809), wk = 0.0024450 k( 162) = ( 0.1306818 0.0754492 0.2134025), wk = 0.0024450 k( 163) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0024450 k( 164) = ( 0.1193182 0.0688884 0.1948458), wk = 0.0024450 k( 165) = ( 0.1136364 0.0656080 0.1855674), wk = 0.0024450 k( 166) = ( 0.1079545 0.0623276 0.1762890), wk = 0.0024450 k( 167) = ( 0.1022727 0.0590472 0.1670107), wk = 0.0024450 k( 168) = ( 0.0965909 0.0557668 0.1577323), wk = 0.0024450 k( 169) = ( 0.0909091 0.0524864 0.1484539), wk = 0.0024450 k( 170) = ( 0.0852273 0.0492060 0.1391756), wk = 0.0024450 k( 171) = ( 0.0795455 0.0459256 0.1298972), wk = 0.0024450 k( 172) = ( 0.0738636 0.0426452 0.1206188), wk = 0.0024450 k( 173) = ( 0.0681818 0.0393648 0.1113404), wk = 0.0024450 k( 174) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0024450 k( 175) = ( 0.0568182 0.0328040 0.0927837), wk = 0.0024450 k( 176) = ( 0.0511364 0.0295236 0.0835053), wk = 0.0024450 k( 177) = ( 0.0454546 0.0262432 0.0742270), wk = 0.0024450 k( 178) = ( 0.0397727 0.0229628 0.0649486), wk = 0.0024450 k( 179) = ( 0.0340909 0.0196824 0.0556702), wk = 0.0024450 k( 180) = ( 0.0284091 0.0164020 0.0463918), wk = 0.0024450 k( 181) = ( 0.0227273 0.0131216 0.0371135), wk = 0.0024450 k( 182) = ( 0.0170455 0.0098412 0.0278351), wk = 0.0024450 k( 183) = ( 0.0113636 0.0065608 0.0185567), wk = 0.0024450 k( 184) = ( 0.0056818 0.0032804 0.0092784), wk = 0.0024450 k( 185) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024450 k( 186) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024450 k( 187) = ( 0.0092593 0.0053458 0.0037801), wk = 0.0024450 k( 188) = ( 0.0185185 0.0106917 0.0075602), wk = 0.0024450 k( 189) = ( 0.0277778 0.0160375 0.0113402), wk = 0.0024450 k( 190) = ( 0.0370370 0.0213833 0.0151203), wk = 0.0024450 k( 191) = ( 0.0462963 0.0267292 0.0189004), wk = 0.0024450 k( 192) = ( 0.0555556 0.0320750 0.0226805), wk = 0.0024450 k( 193) = ( 0.0648148 0.0374208 0.0264605), wk = 0.0024450 k( 194) = ( 0.0740741 0.0427667 0.0302406), wk = 0.0024450 k( 195) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0024450 k( 196) = ( 0.0925926 0.0534584 0.0378008), wk = 0.0024450 k( 197) = ( 0.1018518 0.0588042 0.0415808), wk = 0.0024450 k( 198) = ( 0.1111111 0.0641500 0.0453609), wk = 0.0024450 k( 199) = ( 0.1203704 0.0694959 0.0491410), wk = 0.0024450 k( 200) = ( 0.1296296 0.0748417 0.0529211), wk = 0.0024450 k( 201) = ( 0.1388889 0.0801875 0.0567012), wk = 0.0024450 k( 202) = ( 0.1481482 0.0855334 0.0604812), wk = 0.0024450 k( 203) = ( 0.1574074 0.0908792 0.0642613), wk = 0.0024450 k( 204) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0024450 k( 205) = ( 0.1759259 0.1015709 0.0718215), wk = 0.0024450 k( 206) = ( 0.1851852 0.1069167 0.0756015), wk = 0.0024450 k( 207) = ( 0.1944444 0.1122625 0.0793816), wk = 0.0024450 k( 208) = ( 0.2037037 0.1176084 0.0831617), wk = 0.0024450 k( 209) = ( 0.2129630 0.1229542 0.0869418), wk = 0.0024450 k( 210) = ( 0.2222222 0.1283001 0.0907218), wk = 0.0024450 k( 211) = ( 0.2314815 0.1336459 0.0945019), wk = 0.0024450 k( 212) = ( 0.2407407 0.1389917 0.0982820), wk = 0.0024450 k( 213) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0024450 k( 214) = ( 0.2592593 0.1496834 0.1058421), wk = 0.0024450 k( 215) = ( 0.2685185 0.1550292 0.1096222), wk = 0.0024450 k( 216) = ( 0.2777778 0.1603751 0.1134023), wk = 0.0024450 k( 217) = ( 0.2870370 0.1657209 0.1171824), wk = 0.0024450 k( 218) = ( 0.2962963 0.1710667 0.1209625), wk = 0.0024450 k( 219) = ( 0.3055556 0.1764126 0.1247425), wk = 0.0024450 k( 220) = ( 0.3148148 0.1817584 0.1285226), wk = 0.0024450 k( 221) = ( 0.3240741 0.1871043 0.1323027), wk = 0.0024450 k( 222) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0024450 k( 223) = ( 0.3425926 0.1977959 0.1398628), wk = 0.0024450 k( 224) = ( 0.3518519 0.2031418 0.1436429), wk = 0.0024450 k( 225) = ( 0.3611111 0.2084876 0.1474230), wk = 0.0024450 k( 226) = ( 0.3703704 0.2138334 0.1512031), wk = 0.0024450 k( 227) = ( 0.3796296 0.2191793 0.1549831), wk = 0.0024450 k( 228) = ( 0.3888889 0.2245251 0.1587632), wk = 0.0024450 k( 229) = ( 0.3981481 0.2298709 0.1625433), wk = 0.0024450 k( 230) = ( 0.4074074 0.2352168 0.1663234), wk = 0.0024450 k( 231) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0024450 k( 232) = ( 0.4259259 0.2459085 0.1738835), wk = 0.0024450 k( 233) = ( 0.4351852 0.2512543 0.1776636), wk = 0.0024450 k( 234) = ( 0.4444444 0.2566001 0.1814437), wk = 0.0024450 k( 235) = ( 0.4537037 0.2619460 0.1852238), wk = 0.0024450 k( 236) = ( 0.4629630 0.2672918 0.1890038), wk = 0.0024450 k( 237) = ( 0.4722222 0.2726376 0.1927839), wk = 0.0024450 k( 238) = ( 0.4814815 0.2779835 0.1965640), wk = 0.0024450 k( 239) = ( 0.4907407 0.2833293 0.2003441), wk = 0.0024450 k( 240) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0024450 k( 241) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0024450 k( 242) = ( 0.5032895 0.2791792 0.2094958), wk = 0.0024450 k( 243) = ( 0.5065789 0.2696834 0.2148675), wk = 0.0024450 k( 244) = ( 0.5098684 0.2601875 0.2202392), wk = 0.0024450 k( 245) = ( 0.5131579 0.2506916 0.2256109), wk = 0.0024450 k( 246) = ( 0.5164474 0.2411957 0.2309826), wk = 0.0024450 k( 247) = ( 0.5197368 0.2316998 0.2363543), wk = 0.0024450 k( 248) = ( 0.5230263 0.2222039 0.2417260), wk = 0.0024450 k( 249) = ( 0.5263158 0.2127080 0.2470977), wk = 0.0024450 k( 250) = ( 0.5296053 0.2032121 0.2524693), wk = 0.0024450 k( 251) = ( 0.5328947 0.1937162 0.2578410), wk = 0.0024450 k( 252) = ( 0.5361842 0.1842203 0.2632127), wk = 0.0024450 k( 253) = ( 0.5394737 0.1747244 0.2685844), wk = 0.0024450 k( 254) = ( 0.5427632 0.1652285 0.2739561), wk = 0.0024450 k( 255) = ( 0.5460526 0.1557326 0.2793278), wk = 0.0024450 k( 256) = ( 0.5493421 0.1462367 0.2846995), wk = 0.0024450 k( 257) = ( 0.5526316 0.1367409 0.2900712), wk = 0.0024450 k( 258) = ( 0.5559211 0.1272450 0.2954428), wk = 0.0024450 k( 259) = ( 0.5592105 0.1177491 0.3008145), wk = 0.0024450 k( 260) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0024450 k( 261) = ( 0.5657895 0.0987573 0.3115579), wk = 0.0024450 k( 262) = ( 0.5690789 0.0892614 0.3169296), wk = 0.0024450 k( 263) = ( 0.5723684 0.0797655 0.3223013), wk = 0.0024450 k( 264) = ( 0.5756579 0.0702696 0.3276730), wk = 0.0024450 k( 265) = ( 0.5789474 0.0607737 0.3330447), wk = 0.0024450 k( 266) = ( 0.5822368 0.0512778 0.3384163), wk = 0.0024450 k( 267) = ( 0.5855263 0.0417819 0.3437880), wk = 0.0024450 k( 268) = ( 0.5888158 0.0322860 0.3491597), wk = 0.0024450 k( 269) = ( 0.5921053 0.0227901 0.3545314), wk = 0.0024450 k( 270) = ( 0.5953947 0.0132943 0.3599031), wk = 0.0024450 k( 271) = ( 0.5986842 0.0037984 0.3652748), wk = 0.0024450 k( 272) = ( 0.6019737 -0.0056975 0.3706465), wk = 0.0024450 k( 273) = ( 0.6052632 -0.0151934 0.3760182), wk = 0.0024450 k( 274) = ( 0.6085526 -0.0246893 0.3813898), wk = 0.0024450 k( 275) = ( 0.6118421 -0.0341852 0.3867615), wk = 0.0024450 k( 276) = ( 0.6151316 -0.0436811 0.3921332), wk = 0.0024450 k( 277) = ( 0.6184211 -0.0531770 0.3975049), wk = 0.0024450 k( 278) = ( 0.6217105 -0.0626729 0.4028766), wk = 0.0024450 k( 279) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0024450 k( 280) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0024450 k( 281) = ( 0.6193182 -0.0688884 0.4175267), wk = 0.0024450 k( 282) = ( 0.6136364 -0.0656080 0.4268050), wk = 0.0024450 k( 283) = ( 0.6079545 -0.0623276 0.4360834), wk = 0.0024450 k( 284) = ( 0.6022727 -0.0590472 0.4453618), wk = 0.0024450 k( 285) = ( 0.5965909 -0.0557668 0.4546401), wk = 0.0024450 k( 286) = ( 0.5909091 -0.0524864 0.4639185), wk = 0.0024450 k( 287) = ( 0.5852273 -0.0492060 0.4731969), wk = 0.0024450 k( 288) = ( 0.5795455 -0.0459256 0.4824753), wk = 0.0024450 k( 289) = ( 0.5738636 -0.0426452 0.4917536), wk = 0.0024450 k( 290) = ( 0.5681818 -0.0393648 0.5010320), wk = 0.0024450 k( 291) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0024450 k( 292) = ( 0.5568182 -0.0328040 0.5195887), wk = 0.0024450 k( 293) = ( 0.5511364 -0.0295236 0.5288671), wk = 0.0024450 k( 294) = ( 0.5454545 -0.0262432 0.5381455), wk = 0.0024450 k( 295) = ( 0.5397727 -0.0229628 0.5474238), wk = 0.0024450 k( 296) = ( 0.5340909 -0.0196824 0.5567022), wk = 0.0024450 k( 297) = ( 0.5284091 -0.0164020 0.5659806), wk = 0.0024450 k( 298) = ( 0.5227273 -0.0131216 0.5752590), wk = 0.0024450 k( 299) = ( 0.5170455 -0.0098412 0.5845373), wk = 0.0024450 k( 300) = ( 0.5113636 -0.0065608 0.5938157), wk = 0.0024450 k( 301) = ( 0.5056818 -0.0032804 0.6030941), wk = 0.0024450 k( 302) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0024450 k( 303) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0024450 k( 304) = ( 0.5000000 0.0065608 0.6030941), wk = 0.0024450 k( 305) = ( 0.5000000 0.0131216 0.5938157), wk = 0.0024450 k( 306) = ( 0.5000000 0.0196824 0.5845373), wk = 0.0024450 k( 307) = ( 0.5000000 0.0262432 0.5752590), wk = 0.0024450 k( 308) = ( 0.5000000 0.0328040 0.5659806), wk = 0.0024450 k( 309) = ( 0.5000000 0.0393648 0.5567022), wk = 0.0024450 k( 310) = ( 0.5000000 0.0459256 0.5474238), wk = 0.0024450 k( 311) = ( 0.5000000 0.0524864 0.5381455), wk = 0.0024450 k( 312) = ( 0.5000000 0.0590472 0.5288671), wk = 0.0024450 k( 313) = ( 0.5000000 0.0656080 0.5195887), wk = 0.0024450 k( 314) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0024450 k( 315) = ( 0.5000000 0.0787296 0.5010320), wk = 0.0024450 k( 316) = ( 0.5000000 0.0852904 0.4917536), wk = 0.0024450 k( 317) = ( 0.5000000 0.0918512 0.4824753), wk = 0.0024450 k( 318) = ( 0.5000000 0.0984120 0.4731969), wk = 0.0024450 k( 319) = ( 0.5000000 0.1049728 0.4639185), wk = 0.0024450 k( 320) = ( 0.5000000 0.1115336 0.4546401), wk = 0.0024450 k( 321) = ( 0.5000000 0.1180944 0.4453618), wk = 0.0024450 k( 322) = ( 0.5000000 0.1246552 0.4360834), wk = 0.0024450 k( 323) = ( 0.5000000 0.1312160 0.4268050), wk = 0.0024450 k( 324) = ( 0.5000000 0.1377768 0.4175267), wk = 0.0024450 k( 325) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0024450 k( 326) = ( 0.5000000 0.1508984 0.3989699), wk = 0.0024450 k( 327) = ( 0.5000000 0.1574592 0.3896915), wk = 0.0024450 k( 328) = ( 0.5000000 0.1640200 0.3804132), wk = 0.0024450 k( 329) = ( 0.5000000 0.1705808 0.3711348), wk = 0.0024450 k( 330) = ( 0.5000000 0.1771416 0.3618564), wk = 0.0024450 k( 331) = ( 0.5000000 0.1837024 0.3525781), wk = 0.0024450 k( 332) = ( 0.5000000 0.1902632 0.3432997), wk = 0.0024450 k( 333) = ( 0.5000000 0.1968240 0.3340213), wk = 0.0024450 k( 334) = ( 0.5000000 0.2033847 0.3247430), wk = 0.0024450 k( 335) = ( 0.5000000 0.2099456 0.3154646), wk = 0.0024450 k( 336) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0024450 k( 337) = ( 0.5000000 0.2230672 0.2969078), wk = 0.0024450 k( 338) = ( 0.5000000 0.2296280 0.2876295), wk = 0.0024450 k( 339) = ( 0.5000000 0.2361887 0.2783511), wk = 0.0024450 k( 340) = ( 0.5000000 0.2427495 0.2690727), wk = 0.0024450 k( 341) = ( 0.5000000 0.2493103 0.2597944), wk = 0.0024450 k( 342) = ( 0.5000000 0.2558711 0.2505160), wk = 0.0024450 k( 343) = ( 0.5000000 0.2624319 0.2412376), wk = 0.0024450 k( 344) = ( 0.5000000 0.2689927 0.2319592), wk = 0.0024450 k( 345) = ( 0.5000000 0.2755535 0.2226809), wk = 0.0024450 k( 346) = ( 0.5000000 0.2821143 0.2134025), wk = 0.0024450 k( 347) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0024450 k( 348) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0024450 k( 349) = ( 0.4967105 0.2867760 0.2148675), wk = 0.0024450 k( 350) = ( 0.4934211 0.2848768 0.2256109), wk = 0.0024450 k( 351) = ( 0.4901316 0.2829776 0.2363543), wk = 0.0024450 k( 352) = ( 0.4868421 0.2810784 0.2470976), wk = 0.0024450 k( 353) = ( 0.4835526 0.2791792 0.2578410), wk = 0.0024450 k( 354) = ( 0.4802632 0.2772801 0.2685844), wk = 0.0024450 k( 355) = ( 0.4769737 0.2753809 0.2793278), wk = 0.0024450 k( 356) = ( 0.4736842 0.2734817 0.2900712), wk = 0.0024450 k( 357) = ( 0.4703947 0.2715825 0.3008145), wk = 0.0024450 k( 358) = ( 0.4671053 0.2696833 0.3115579), wk = 0.0024450 k( 359) = ( 0.4638158 0.2677842 0.3223013), wk = 0.0024450 k( 360) = ( 0.4605263 0.2658850 0.3330447), wk = 0.0024450 k( 361) = ( 0.4572368 0.2639858 0.3437880), wk = 0.0024450 k( 362) = ( 0.4539474 0.2620866 0.3545314), wk = 0.0024450 k( 363) = ( 0.4506579 0.2601875 0.3652748), wk = 0.0024450 k( 364) = ( 0.4473684 0.2582883 0.3760182), wk = 0.0024450 k( 365) = ( 0.4440789 0.2563891 0.3867615), wk = 0.0024450 k( 366) = ( 0.4407895 0.2544899 0.3975049), wk = 0.0024450 k( 367) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0024450 k( 368) = ( 0.4342105 0.2506916 0.4189917), wk = 0.0024450 k( 369) = ( 0.4309211 0.2487924 0.4297350), wk = 0.0024450 k( 370) = ( 0.4276316 0.2468932 0.4404784), wk = 0.0024450 k( 371) = ( 0.4243421 0.2449940 0.4512218), wk = 0.0024450 k( 372) = ( 0.4210526 0.2430948 0.4619652), wk = 0.0024450 k( 373) = ( 0.4177632 0.2411957 0.4727085), wk = 0.0024450 k( 374) = ( 0.4144737 0.2392965 0.4834519), wk = 0.0024450 k( 375) = ( 0.4111842 0.2373973 0.4941953), wk = 0.0024450 k( 376) = ( 0.4078947 0.2354981 0.5049387), wk = 0.0024450 k( 377) = ( 0.4046053 0.2335990 0.5156820), wk = 0.0024450 k( 378) = ( 0.4013158 0.2316998 0.5264254), wk = 0.0024450 k( 379) = ( 0.3980263 0.2298006 0.5371688), wk = 0.0024450 k( 380) = ( 0.3947368 0.2279014 0.5479122), wk = 0.0024450 k( 381) = ( 0.3914474 0.2260022 0.5586556), wk = 0.0024450 k( 382) = ( 0.3881579 0.2241031 0.5693989), wk = 0.0024450 k( 383) = ( 0.3848684 0.2222039 0.5801423), wk = 0.0024450 k( 384) = ( 0.3815789 0.2203047 0.5908857), wk = 0.0024450 k( 385) = ( 0.3782895 0.2184055 0.6016291), wk = 0.0024450 k( 386) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0024450 k( 387) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0024450 k( 388) = ( 0.6193182 -0.0820100 0.4082483), wk = 0.0024450 k( 389) = ( 0.6136364 -0.0918512 0.4082483), wk = 0.0024450 k( 390) = ( 0.6079545 -0.1016924 0.4082483), wk = 0.0024450 k( 391) = ( 0.6022727 -0.1115336 0.4082483), wk = 0.0024450 k( 392) = ( 0.5965909 -0.1213748 0.4082483), wk = 0.0024450 k( 393) = ( 0.5909091 -0.1312160 0.4082483), wk = 0.0024450 k( 394) = ( 0.5852273 -0.1410572 0.4082483), wk = 0.0024450 k( 395) = ( 0.5795455 -0.1508984 0.4082483), wk = 0.0024450 k( 396) = ( 0.5738636 -0.1607396 0.4082483), wk = 0.0024450 k( 397) = ( 0.5681818 -0.1705808 0.4082483), wk = 0.0024450 k( 398) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0024450 k( 399) = ( 0.5568182 -0.1902632 0.4082483), wk = 0.0024450 k( 400) = ( 0.5511364 -0.2001043 0.4082483), wk = 0.0024450 k( 401) = ( 0.5454545 -0.2099456 0.4082483), wk = 0.0024450 k( 402) = ( 0.5397727 -0.2197868 0.4082483), wk = 0.0024450 k( 403) = ( 0.5340909 -0.2296279 0.4082483), wk = 0.0024450 k( 404) = ( 0.5284091 -0.2394691 0.4082483), wk = 0.0024450 k( 405) = ( 0.5227273 -0.2493103 0.4082483), wk = 0.0024450 k( 406) = ( 0.5170455 -0.2591515 0.4082483), wk = 0.0024450 k( 407) = ( 0.5113636 -0.2689927 0.4082483), wk = 0.0024450 k( 408) = ( 0.5056818 -0.2788339 0.4082483), wk = 0.0024450 k( 409) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0024450 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024450 k( 2) = ( 0.0080645 0.0000000 0.0080645), wk = 0.0024450 k( 3) = ( 0.0161290 0.0000000 0.0161290), wk = 0.0024450 k( 4) = ( 0.0241936 0.0000000 0.0241936), wk = 0.0024450 k( 5) = ( 0.0322581 0.0000000 0.0322581), wk = 0.0024450 k( 6) = ( 0.0403226 0.0000000 0.0403226), wk = 0.0024450 k( 7) = ( 0.0483871 0.0000000 0.0483871), wk = 0.0024450 k( 8) = ( 0.0564516 0.0000000 0.0564516), wk = 0.0024450 k( 9) = ( 0.0645161 0.0000000 0.0645161), wk = 0.0024450 k( 10) = ( 0.0725806 0.0000000 0.0725806), wk = 0.0024450 k( 11) = ( 0.0806452 0.0000000 0.0806452), wk = 0.0024450 k( 12) = ( 0.0887097 0.0000000 0.0887097), wk = 0.0024450 k( 13) = ( 0.0967742 0.0000000 0.0967742), wk = 0.0024450 k( 14) = ( 0.1048387 0.0000000 0.1048387), wk = 0.0024450 k( 15) = ( 0.1129032 0.0000000 0.1129032), wk = 0.0024450 k( 16) = ( 0.1209677 0.0000000 0.1209677), wk = 0.0024450 k( 17) = ( 0.1290323 0.0000000 0.1290323), wk = 0.0024450 k( 18) = ( 0.1370968 0.0000000 0.1370968), wk = 0.0024450 k( 19) = ( 0.1451613 0.0000000 0.1451613), wk = 0.0024450 k( 20) = ( 0.1532258 0.0000000 0.1532258), wk = 0.0024450 k( 21) = ( 0.1612903 0.0000000 0.1612903), wk = 0.0024450 k( 22) = ( 0.1693548 0.0000000 0.1693548), wk = 0.0024450 k( 23) = ( 0.1774194 0.0000000 0.1774194), wk = 0.0024450 k( 24) = ( 0.1854839 0.0000000 0.1854839), wk = 0.0024450 k( 25) = ( 0.1935484 0.0000000 0.1935484), wk = 0.0024450 k( 26) = ( 0.2016129 0.0000000 0.2016129), wk = 0.0024450 k( 27) = ( 0.2096774 0.0000000 0.2096774), wk = 0.0024450 k( 28) = ( 0.2177419 0.0000000 0.2177419), wk = 0.0024450 k( 29) = ( 0.2258064 0.0000000 0.2258064), wk = 0.0024450 k( 30) = ( 0.2338710 0.0000000 0.2338710), wk = 0.0024450 k( 31) = ( 0.2419355 0.0000000 0.2419355), wk = 0.0024450 k( 32) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0024450 k( 33) = ( 0.2580645 0.0000000 0.2580645), wk = 0.0024450 k( 34) = ( 0.2661290 0.0000000 0.2661290), wk = 0.0024450 k( 35) = ( 0.2741936 0.0000000 0.2741936), wk = 0.0024450 k( 36) = ( 0.2822581 0.0000000 0.2822581), wk = 0.0024450 k( 37) = ( 0.2903226 0.0000000 0.2903226), wk = 0.0024450 k( 38) = ( 0.2983871 0.0000000 0.2983871), wk = 0.0024450 k( 39) = ( 0.3064516 0.0000000 0.3064516), wk = 0.0024450 k( 40) = ( 0.3145161 0.0000000 0.3145161), wk = 0.0024450 k( 41) = ( 0.3225807 0.0000000 0.3225806), wk = 0.0024450 k( 42) = ( 0.3306452 0.0000000 0.3306452), wk = 0.0024450 k( 43) = ( 0.3387097 0.0000000 0.3387097), wk = 0.0024450 k( 44) = ( 0.3467742 0.0000000 0.3467742), wk = 0.0024450 k( 45) = ( 0.3548387 0.0000000 0.3548387), wk = 0.0024450 k( 46) = ( 0.3629032 0.0000000 0.3629032), wk = 0.0024450 k( 47) = ( 0.3709677 0.0000000 0.3709677), wk = 0.0024450 k( 48) = ( 0.3790323 0.0000000 0.3790323), wk = 0.0024450 k( 49) = ( 0.3870968 0.0000000 0.3870968), wk = 0.0024450 k( 50) = ( 0.3951613 0.0000000 0.3951613), wk = 0.0024450 k( 51) = ( 0.4032258 0.0000000 0.4032258), wk = 0.0024450 k( 52) = ( 0.4112903 0.0000000 0.4112903), wk = 0.0024450 k( 53) = ( 0.4193548 0.0000000 0.4193548), wk = 0.0024450 k( 54) = ( 0.4274193 0.0000000 0.4274193), wk = 0.0024450 k( 55) = ( 0.4354839 0.0000000 0.4354839), wk = 0.0024450 k( 56) = ( 0.4435484 0.0000000 0.4435484), wk = 0.0024450 k( 57) = ( 0.4516129 0.0000000 0.4516129), wk = 0.0024450 k( 58) = ( 0.4596774 0.0000000 0.4596774), wk = 0.0024450 k( 59) = ( 0.4677419 0.0000000 0.4677419), wk = 0.0024450 k( 60) = ( 0.4758064 0.0000000 0.4758064), wk = 0.0024450 k( 61) = ( 0.4838710 0.0000000 0.4838710), wk = 0.0024450 k( 62) = ( 0.4919355 0.0000000 0.4919355), wk = 0.0024450 k( 63) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024450 k( 64) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024450 k( 65) = ( 0.5000000 0.0080645 0.5080645), wk = 0.0024450 k( 66) = ( 0.5000000 0.0161290 0.5161290), wk = 0.0024450 k( 67) = ( 0.5000000 0.0241936 0.5241935), wk = 0.0024450 k( 68) = ( 0.5000000 0.0322581 0.5322581), wk = 0.0024450 k( 69) = ( 0.5000000 0.0403226 0.5403226), wk = 0.0024450 k( 70) = ( 0.5000000 0.0483871 0.5483871), wk = 0.0024450 k( 71) = ( 0.5000000 0.0564516 0.5564516), wk = 0.0024450 k( 72) = ( 0.5000000 0.0645161 0.5645161), wk = 0.0024450 k( 73) = ( 0.5000000 0.0725807 0.5725807), wk = 0.0024450 k( 74) = ( 0.5000000 0.0806452 0.5806452), wk = 0.0024450 k( 75) = ( 0.5000000 0.0887097 0.5887097), wk = 0.0024450 k( 76) = ( 0.5000000 0.0967742 0.5967742), wk = 0.0024450 k( 77) = ( 0.5000000 0.1048387 0.6048387), wk = 0.0024450 k( 78) = ( 0.5000000 0.1129032 0.6129032), wk = 0.0024450 k( 79) = ( 0.5000000 0.1209677 0.6209677), wk = 0.0024450 k( 80) = ( 0.5000000 0.1290323 0.6290323), wk = 0.0024450 k( 81) = ( 0.5000000 0.1370968 0.6370968), wk = 0.0024450 k( 82) = ( 0.5000000 0.1451613 0.6451613), wk = 0.0024450 k( 83) = ( 0.5000000 0.1532258 0.6532258), wk = 0.0024450 k( 84) = ( 0.5000000 0.1612903 0.6612903), wk = 0.0024450 k( 85) = ( 0.5000000 0.1693548 0.6693548), wk = 0.0024450 k( 86) = ( 0.5000000 0.1774194 0.6774193), wk = 0.0024450 k( 87) = ( 0.5000000 0.1854839 0.6854839), wk = 0.0024450 k( 88) = ( 0.5000000 0.1935484 0.6935484), wk = 0.0024450 k( 89) = ( 0.5000000 0.2016129 0.7016129), wk = 0.0024450 k( 90) = ( 0.5000000 0.2096774 0.7096774), wk = 0.0024450 k( 91) = ( 0.5000000 0.2177419 0.7177419), wk = 0.0024450 k( 92) = ( 0.5000000 0.2258065 0.7258064), wk = 0.0024450 k( 93) = ( 0.5000000 0.2338710 0.7338710), wk = 0.0024450 k( 94) = ( 0.5000000 0.2419355 0.7419355), wk = 0.0024450 k( 95) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024450 k( 96) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024450 k( 97) = ( 0.4943182 0.2556818 0.7500000), wk = 0.0024450 k( 98) = ( 0.4886364 0.2613636 0.7500000), wk = 0.0024450 k( 99) = ( 0.4829545 0.2670455 0.7500000), wk = 0.0024450 k( 100) = ( 0.4772727 0.2727273 0.7500000), wk = 0.0024450 k( 101) = ( 0.4715909 0.2784091 0.7500000), wk = 0.0024450 k( 102) = ( 0.4659091 0.2840909 0.7500000), wk = 0.0024450 k( 103) = ( 0.4602273 0.2897727 0.7500000), wk = 0.0024450 k( 104) = ( 0.4545455 0.2954545 0.7500000), wk = 0.0024450 k( 105) = ( 0.4488636 0.3011364 0.7500000), wk = 0.0024450 k( 106) = ( 0.4431818 0.3068182 0.7500000), wk = 0.0024450 k( 107) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0024450 k( 108) = ( 0.4318182 0.3181818 0.7500000), wk = 0.0024450 k( 109) = ( 0.4261364 0.3238636 0.7500000), wk = 0.0024450 k( 110) = ( 0.4204545 0.3295455 0.7500000), wk = 0.0024450 k( 111) = ( 0.4147727 0.3352273 0.7500000), wk = 0.0024450 k( 112) = ( 0.4090909 0.3409091 0.7500000), wk = 0.0024450 k( 113) = ( 0.4034091 0.3465909 0.7500000), wk = 0.0024450 k( 114) = ( 0.3977273 0.3522727 0.7500000), wk = 0.0024450 k( 115) = ( 0.3920455 0.3579545 0.7500000), wk = 0.0024450 k( 116) = ( 0.3863636 0.3636364 0.7500000), wk = 0.0024450 k( 117) = ( 0.3806818 0.3693182 0.7500000), wk = 0.0024450 k( 118) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0024450 k( 119) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0024450 k( 120) = ( 0.3693182 0.3693182 0.7386364), wk = 0.0024450 k( 121) = ( 0.3636364 0.3636364 0.7272727), wk = 0.0024450 k( 122) = ( 0.3579545 0.3579545 0.7159091), wk = 0.0024450 k( 123) = ( 0.3522727 0.3522727 0.7045454), wk = 0.0024450 k( 124) = ( 0.3465909 0.3465909 0.6931818), wk = 0.0024450 k( 125) = ( 0.3409091 0.3409091 0.6818182), wk = 0.0024450 k( 126) = ( 0.3352273 0.3352273 0.6704545), wk = 0.0024450 k( 127) = ( 0.3295455 0.3295455 0.6590909), wk = 0.0024450 k( 128) = ( 0.3238636 0.3238636 0.6477273), wk = 0.0024450 k( 129) = ( 0.3181818 0.3181818 0.6363636), wk = 0.0024450 k( 130) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0024450 k( 131) = ( 0.3068182 0.3068182 0.6136364), wk = 0.0024450 k( 132) = ( 0.3011364 0.3011364 0.6022727), wk = 0.0024450 k( 133) = ( 0.2954545 0.2954545 0.5909091), wk = 0.0024450 k( 134) = ( 0.2897727 0.2897727 0.5795454), wk = 0.0024450 k( 135) = ( 0.2840909 0.2840909 0.5681818), wk = 0.0024450 k( 136) = ( 0.2784091 0.2784091 0.5568182), wk = 0.0024450 k( 137) = ( 0.2727273 0.2727273 0.5454545), wk = 0.0024450 k( 138) = ( 0.2670455 0.2670455 0.5340909), wk = 0.0024450 k( 139) = ( 0.2613636 0.2613636 0.5227273), wk = 0.0024450 k( 140) = ( 0.2556818 0.2556818 0.5113636), wk = 0.0024450 k( 141) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0024450 k( 142) = ( 0.2443182 0.2443182 0.4886364), wk = 0.0024450 k( 143) = ( 0.2386364 0.2386364 0.4772727), wk = 0.0024450 k( 144) = ( 0.2329546 0.2329546 0.4659091), wk = 0.0024450 k( 145) = ( 0.2272727 0.2272727 0.4545454), wk = 0.0024450 k( 146) = ( 0.2215909 0.2215909 0.4431818), wk = 0.0024450 k( 147) = ( 0.2159091 0.2159091 0.4318182), wk = 0.0024450 k( 148) = ( 0.2102273 0.2102273 0.4204545), wk = 0.0024450 k( 149) = ( 0.2045454 0.2045454 0.4090909), wk = 0.0024450 k( 150) = ( 0.1988636 0.1988636 0.3977273), wk = 0.0024450 k( 151) = ( 0.1931818 0.1931818 0.3863636), wk = 0.0024450 k( 152) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0024450 k( 153) = ( 0.1818182 0.1818182 0.3636364), wk = 0.0024450 k( 154) = ( 0.1761364 0.1761364 0.3522727), wk = 0.0024450 k( 155) = ( 0.1704546 0.1704546 0.3409091), wk = 0.0024450 k( 156) = ( 0.1647727 0.1647727 0.3295455), wk = 0.0024450 k( 157) = ( 0.1590909 0.1590909 0.3181818), wk = 0.0024450 k( 158) = ( 0.1534091 0.1534091 0.3068182), wk = 0.0024450 k( 159) = ( 0.1477273 0.1477273 0.2954545), wk = 0.0024450 k( 160) = ( 0.1420454 0.1420454 0.2840909), wk = 0.0024450 k( 161) = ( 0.1363636 0.1363636 0.2727273), wk = 0.0024450 k( 162) = ( 0.1306818 0.1306818 0.2613636), wk = 0.0024450 k( 163) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0024450 k( 164) = ( 0.1193182 0.1193182 0.2386364), wk = 0.0024450 k( 165) = ( 0.1136364 0.1136364 0.2272727), wk = 0.0024450 k( 166) = ( 0.1079545 0.1079546 0.2159091), wk = 0.0024450 k( 167) = ( 0.1022727 0.1022727 0.2045454), wk = 0.0024450 k( 168) = ( 0.0965909 0.0965909 0.1931818), wk = 0.0024450 k( 169) = ( 0.0909091 0.0909091 0.1818182), wk = 0.0024450 k( 170) = ( 0.0852273 0.0852273 0.1704545), wk = 0.0024450 k( 171) = ( 0.0795455 0.0795455 0.1590909), wk = 0.0024450 k( 172) = ( 0.0738636 0.0738636 0.1477273), wk = 0.0024450 k( 173) = ( 0.0681818 0.0681818 0.1363636), wk = 0.0024450 k( 174) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0024450 k( 175) = ( 0.0568182 0.0568182 0.1136364), wk = 0.0024450 k( 176) = ( 0.0511364 0.0511364 0.1022727), wk = 0.0024450 k( 177) = ( 0.0454546 0.0454546 0.0909091), wk = 0.0024450 k( 178) = ( 0.0397727 0.0397727 0.0795455), wk = 0.0024450 k( 179) = ( 0.0340909 0.0340909 0.0681818), wk = 0.0024450 k( 180) = ( 0.0284091 0.0284091 0.0568182), wk = 0.0024450 k( 181) = ( 0.0227273 0.0227273 0.0454545), wk = 0.0024450 k( 182) = ( 0.0170455 0.0170455 0.0340909), wk = 0.0024450 k( 183) = ( 0.0113636 0.0113636 0.0227273), wk = 0.0024450 k( 184) = ( 0.0056818 0.0056818 0.0113636), wk = 0.0024450 k( 185) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024450 k( 186) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024450 k( 187) = ( 0.0092593 0.0092593 0.0092593), wk = 0.0024450 k( 188) = ( 0.0185185 0.0185185 0.0185185), wk = 0.0024450 k( 189) = ( 0.0277778 0.0277778 0.0277778), wk = 0.0024450 k( 190) = ( 0.0370370 0.0370370 0.0370370), wk = 0.0024450 k( 191) = ( 0.0462963 0.0462963 0.0462963), wk = 0.0024450 k( 192) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0024450 k( 193) = ( 0.0648148 0.0648148 0.0648148), wk = 0.0024450 k( 194) = ( 0.0740741 0.0740741 0.0740741), wk = 0.0024450 k( 195) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0024450 k( 196) = ( 0.0925926 0.0925926 0.0925926), wk = 0.0024450 k( 197) = ( 0.1018518 0.1018518 0.1018518), wk = 0.0024450 k( 198) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0024450 k( 199) = ( 0.1203704 0.1203704 0.1203704), wk = 0.0024450 k( 200) = ( 0.1296296 0.1296296 0.1296296), wk = 0.0024450 k( 201) = ( 0.1388889 0.1388889 0.1388889), wk = 0.0024450 k( 202) = ( 0.1481482 0.1481482 0.1481481), wk = 0.0024450 k( 203) = ( 0.1574074 0.1574074 0.1574074), wk = 0.0024450 k( 204) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0024450 k( 205) = ( 0.1759259 0.1759259 0.1759259), wk = 0.0024450 k( 206) = ( 0.1851852 0.1851852 0.1851852), wk = 0.0024450 k( 207) = ( 0.1944444 0.1944444 0.1944444), wk = 0.0024450 k( 208) = ( 0.2037037 0.2037037 0.2037037), wk = 0.0024450 k( 209) = ( 0.2129630 0.2129630 0.2129630), wk = 0.0024450 k( 210) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0024450 k( 211) = ( 0.2314815 0.2314815 0.2314815), wk = 0.0024450 k( 212) = ( 0.2407407 0.2407407 0.2407407), wk = 0.0024450 k( 213) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0024450 k( 214) = ( 0.2592593 0.2592593 0.2592593), wk = 0.0024450 k( 215) = ( 0.2685185 0.2685185 0.2685185), wk = 0.0024450 k( 216) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0024450 k( 217) = ( 0.2870370 0.2870370 0.2870370), wk = 0.0024450 k( 218) = ( 0.2962963 0.2962963 0.2962963), wk = 0.0024450 k( 219) = ( 0.3055556 0.3055556 0.3055556), wk = 0.0024450 k( 220) = ( 0.3148148 0.3148148 0.3148148), wk = 0.0024450 k( 221) = ( 0.3240741 0.3240741 0.3240741), wk = 0.0024450 k( 222) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0024450 k( 223) = ( 0.3425926 0.3425926 0.3425926), wk = 0.0024450 k( 224) = ( 0.3518519 0.3518519 0.3518519), wk = 0.0024450 k( 225) = ( 0.3611111 0.3611111 0.3611111), wk = 0.0024450 k( 226) = ( 0.3703704 0.3703704 0.3703704), wk = 0.0024450 k( 227) = ( 0.3796296 0.3796296 0.3796296), wk = 0.0024450 k( 228) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0024450 k( 229) = ( 0.3981481 0.3981481 0.3981481), wk = 0.0024450 k( 230) = ( 0.4074074 0.4074074 0.4074074), wk = 0.0024450 k( 231) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0024450 k( 232) = ( 0.4259259 0.4259259 0.4259259), wk = 0.0024450 k( 233) = ( 0.4351852 0.4351852 0.4351852), wk = 0.0024450 k( 234) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0024450 k( 235) = ( 0.4537037 0.4537037 0.4537037), wk = 0.0024450 k( 236) = ( 0.4629630 0.4629630 0.4629630), wk = 0.0024450 k( 237) = ( 0.4722222 0.4722222 0.4722222), wk = 0.0024450 k( 238) = ( 0.4814815 0.4814815 0.4814815), wk = 0.0024450 k( 239) = ( 0.4907407 0.4907407 0.4907407), wk = 0.0024450 k( 240) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024450 k( 241) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024450 k( 242) = ( 0.5032895 0.4934211 0.5032895), wk = 0.0024450 k( 243) = ( 0.5065789 0.4868421 0.5065789), wk = 0.0024450 k( 244) = ( 0.5098684 0.4802632 0.5098684), wk = 0.0024450 k( 245) = ( 0.5131579 0.4736842 0.5131579), wk = 0.0024450 k( 246) = ( 0.5164474 0.4671053 0.5164474), wk = 0.0024450 k( 247) = ( 0.5197368 0.4605263 0.5197368), wk = 0.0024450 k( 248) = ( 0.5230263 0.4539474 0.5230263), wk = 0.0024450 k( 249) = ( 0.5263158 0.4473684 0.5263158), wk = 0.0024450 k( 250) = ( 0.5296053 0.4407895 0.5296053), wk = 0.0024450 k( 251) = ( 0.5328947 0.4342105 0.5328947), wk = 0.0024450 k( 252) = ( 0.5361842 0.4276316 0.5361842), wk = 0.0024450 k( 253) = ( 0.5394737 0.4210526 0.5394737), wk = 0.0024450 k( 254) = ( 0.5427632 0.4144737 0.5427632), wk = 0.0024450 k( 255) = ( 0.5460526 0.4078947 0.5460526), wk = 0.0024450 k( 256) = ( 0.5493421 0.4013158 0.5493421), wk = 0.0024450 k( 257) = ( 0.5526316 0.3947368 0.5526316), wk = 0.0024450 k( 258) = ( 0.5559211 0.3881579 0.5559210), wk = 0.0024450 k( 259) = ( 0.5592105 0.3815789 0.5592105), wk = 0.0024450 k( 260) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0024450 k( 261) = ( 0.5657895 0.3684211 0.5657895), wk = 0.0024450 k( 262) = ( 0.5690789 0.3618421 0.5690789), wk = 0.0024450 k( 263) = ( 0.5723684 0.3552632 0.5723684), wk = 0.0024450 k( 264) = ( 0.5756579 0.3486842 0.5756579), wk = 0.0024450 k( 265) = ( 0.5789474 0.3421053 0.5789474), wk = 0.0024450 k( 266) = ( 0.5822368 0.3355263 0.5822368), wk = 0.0024450 k( 267) = ( 0.5855263 0.3289474 0.5855263), wk = 0.0024450 k( 268) = ( 0.5888158 0.3223684 0.5888158), wk = 0.0024450 k( 269) = ( 0.5921053 0.3157895 0.5921053), wk = 0.0024450 k( 270) = ( 0.5953947 0.3092105 0.5953947), wk = 0.0024450 k( 271) = ( 0.5986842 0.3026316 0.5986842), wk = 0.0024450 k( 272) = ( 0.6019737 0.2960526 0.6019737), wk = 0.0024450 k( 273) = ( 0.6052632 0.2894737 0.6052632), wk = 0.0024450 k( 274) = ( 0.6085526 0.2828947 0.6085526), wk = 0.0024450 k( 275) = ( 0.6118421 0.2763158 0.6118421), wk = 0.0024450 k( 276) = ( 0.6151316 0.2697368 0.6151316), wk = 0.0024450 k( 277) = ( 0.6184211 0.2631579 0.6184210), wk = 0.0024450 k( 278) = ( 0.6217105 0.2565789 0.6217105), wk = 0.0024450 k( 279) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0024450 k( 280) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0024450 k( 281) = ( 0.6193182 0.2500000 0.6306818), wk = 0.0024450 k( 282) = ( 0.6136364 0.2500000 0.6363636), wk = 0.0024450 k( 283) = ( 0.6079545 0.2500000 0.6420455), wk = 0.0024450 k( 284) = ( 0.6022727 0.2500000 0.6477273), wk = 0.0024450 k( 285) = ( 0.5965909 0.2500000 0.6534091), wk = 0.0024450 k( 286) = ( 0.5909091 0.2500000 0.6590909), wk = 0.0024450 k( 287) = ( 0.5852273 0.2500000 0.6647727), wk = 0.0024450 k( 288) = ( 0.5795455 0.2500000 0.6704545), wk = 0.0024450 k( 289) = ( 0.5738636 0.2500000 0.6761364), wk = 0.0024450 k( 290) = ( 0.5681818 0.2500000 0.6818182), wk = 0.0024450 k( 291) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0024450 k( 292) = ( 0.5568182 0.2500000 0.6931818), wk = 0.0024450 k( 293) = ( 0.5511364 0.2500000 0.6988636), wk = 0.0024450 k( 294) = ( 0.5454545 0.2500000 0.7045455), wk = 0.0024450 k( 295) = ( 0.5397727 0.2500000 0.7102273), wk = 0.0024450 k( 296) = ( 0.5340909 0.2500000 0.7159091), wk = 0.0024450 k( 297) = ( 0.5284091 0.2500000 0.7215909), wk = 0.0024450 k( 298) = ( 0.5227273 0.2500000 0.7272727), wk = 0.0024450 k( 299) = ( 0.5170455 0.2500000 0.7329545), wk = 0.0024450 k( 300) = ( 0.5113636 0.2500000 0.7386364), wk = 0.0024450 k( 301) = ( 0.5056818 0.2500000 0.7443182), wk = 0.0024450 k( 302) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024450 k( 303) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024450 k( 304) = ( 0.5000000 0.2556818 0.7443182), wk = 0.0024450 k( 305) = ( 0.5000000 0.2613636 0.7386364), wk = 0.0024450 k( 306) = ( 0.5000000 0.2670455 0.7329545), wk = 0.0024450 k( 307) = ( 0.5000000 0.2727273 0.7272727), wk = 0.0024450 k( 308) = ( 0.5000000 0.2784091 0.7215909), wk = 0.0024450 k( 309) = ( 0.5000000 0.2840909 0.7159091), wk = 0.0024450 k( 310) = ( 0.5000000 0.2897727 0.7102273), wk = 0.0024450 k( 311) = ( 0.5000000 0.2954545 0.7045455), wk = 0.0024450 k( 312) = ( 0.5000000 0.3011364 0.6988636), wk = 0.0024450 k( 313) = ( 0.5000000 0.3068182 0.6931818), wk = 0.0024450 k( 314) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0024450 k( 315) = ( 0.5000000 0.3181818 0.6818182), wk = 0.0024450 k( 316) = ( 0.5000000 0.3238636 0.6761364), wk = 0.0024450 k( 317) = ( 0.5000000 0.3295455 0.6704545), wk = 0.0024450 k( 318) = ( 0.5000000 0.3352273 0.6647727), wk = 0.0024450 k( 319) = ( 0.5000000 0.3409091 0.6590909), wk = 0.0024450 k( 320) = ( 0.5000000 0.3465909 0.6534091), wk = 0.0024450 k( 321) = ( 0.5000000 0.3522727 0.6477273), wk = 0.0024450 k( 322) = ( 0.5000000 0.3579545 0.6420454), wk = 0.0024450 k( 323) = ( 0.5000000 0.3636364 0.6363636), wk = 0.0024450 k( 324) = ( 0.5000000 0.3693182 0.6306818), wk = 0.0024450 k( 325) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0024450 k( 326) = ( 0.5000000 0.3806818 0.6193182), wk = 0.0024450 k( 327) = ( 0.5000000 0.3863636 0.6136364), wk = 0.0024450 k( 328) = ( 0.5000000 0.3920455 0.6079545), wk = 0.0024450 k( 329) = ( 0.5000000 0.3977273 0.6022727), wk = 0.0024450 k( 330) = ( 0.5000000 0.4034091 0.5965909), wk = 0.0024450 k( 331) = ( 0.5000000 0.4090909 0.5909091), wk = 0.0024450 k( 332) = ( 0.5000000 0.4147727 0.5852273), wk = 0.0024450 k( 333) = ( 0.5000000 0.4204545 0.5795454), wk = 0.0024450 k( 334) = ( 0.5000000 0.4261364 0.5738636), wk = 0.0024450 k( 335) = ( 0.5000000 0.4318182 0.5681818), wk = 0.0024450 k( 336) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0024450 k( 337) = ( 0.5000000 0.4431818 0.5568182), wk = 0.0024450 k( 338) = ( 0.5000000 0.4488636 0.5511364), wk = 0.0024450 k( 339) = ( 0.5000000 0.4545455 0.5454545), wk = 0.0024450 k( 340) = ( 0.5000000 0.4602273 0.5397727), wk = 0.0024450 k( 341) = ( 0.5000000 0.4659091 0.5340909), wk = 0.0024450 k( 342) = ( 0.5000000 0.4715909 0.5284091), wk = 0.0024450 k( 343) = ( 0.5000000 0.4772727 0.5227273), wk = 0.0024450 k( 344) = ( 0.5000000 0.4829545 0.5170454), wk = 0.0024450 k( 345) = ( 0.5000000 0.4886364 0.5113636), wk = 0.0024450 k( 346) = ( 0.5000000 0.4943182 0.5056818), wk = 0.0024450 k( 347) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024450 k( 348) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024450 k( 349) = ( 0.4967105 0.4967105 0.5065789), wk = 0.0024450 k( 350) = ( 0.4934211 0.4934211 0.5131579), wk = 0.0024450 k( 351) = ( 0.4901316 0.4901316 0.5197368), wk = 0.0024450 k( 352) = ( 0.4868421 0.4868421 0.5263158), wk = 0.0024450 k( 353) = ( 0.4835526 0.4835526 0.5328947), wk = 0.0024450 k( 354) = ( 0.4802632 0.4802632 0.5394737), wk = 0.0024450 k( 355) = ( 0.4769737 0.4769737 0.5460526), wk = 0.0024450 k( 356) = ( 0.4736842 0.4736842 0.5526316), wk = 0.0024450 k( 357) = ( 0.4703947 0.4703947 0.5592105), wk = 0.0024450 k( 358) = ( 0.4671053 0.4671053 0.5657895), wk = 0.0024450 k( 359) = ( 0.4638158 0.4638158 0.5723684), wk = 0.0024450 k( 360) = ( 0.4605263 0.4605263 0.5789474), wk = 0.0024450 k( 361) = ( 0.4572368 0.4572368 0.5855263), wk = 0.0024450 k( 362) = ( 0.4539474 0.4539474 0.5921053), wk = 0.0024450 k( 363) = ( 0.4506579 0.4506579 0.5986842), wk = 0.0024450 k( 364) = ( 0.4473684 0.4473684 0.6052632), wk = 0.0024450 k( 365) = ( 0.4440789 0.4440790 0.6118421), wk = 0.0024450 k( 366) = ( 0.4407895 0.4407895 0.6184210), wk = 0.0024450 k( 367) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0024450 k( 368) = ( 0.4342105 0.4342105 0.6315789), wk = 0.0024450 k( 369) = ( 0.4309211 0.4309211 0.6381579), wk = 0.0024450 k( 370) = ( 0.4276316 0.4276316 0.6447368), wk = 0.0024450 k( 371) = ( 0.4243421 0.4243421 0.6513158), wk = 0.0024450 k( 372) = ( 0.4210526 0.4210526 0.6578947), wk = 0.0024450 k( 373) = ( 0.4177632 0.4177632 0.6644737), wk = 0.0024450 k( 374) = ( 0.4144737 0.4144737 0.6710526), wk = 0.0024450 k( 375) = ( 0.4111842 0.4111842 0.6776316), wk = 0.0024450 k( 376) = ( 0.4078947 0.4078947 0.6842105), wk = 0.0024450 k( 377) = ( 0.4046053 0.4046053 0.6907895), wk = 0.0024450 k( 378) = ( 0.4013158 0.4013158 0.6973684), wk = 0.0024450 k( 379) = ( 0.3980263 0.3980263 0.7039474), wk = 0.0024450 k( 380) = ( 0.3947368 0.3947368 0.7105263), wk = 0.0024450 k( 381) = ( 0.3914474 0.3914474 0.7171053), wk = 0.0024450 k( 382) = ( 0.3881579 0.3881579 0.7236842), wk = 0.0024450 k( 383) = ( 0.3848684 0.3848684 0.7302632), wk = 0.0024450 k( 384) = ( 0.3815789 0.3815789 0.7368421), wk = 0.0024450 k( 385) = ( 0.3782895 0.3782895 0.7434210), wk = 0.0024450 k( 386) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0024450 k( 387) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0024450 k( 388) = ( 0.6193182 0.2386364 0.6193182), wk = 0.0024450 k( 389) = ( 0.6136364 0.2272727 0.6136364), wk = 0.0024450 k( 390) = ( 0.6079545 0.2159091 0.6079545), wk = 0.0024450 k( 391) = ( 0.6022727 0.2045455 0.6022727), wk = 0.0024450 k( 392) = ( 0.5965909 0.1931818 0.5965909), wk = 0.0024450 k( 393) = ( 0.5909091 0.1818182 0.5909091), wk = 0.0024450 k( 394) = ( 0.5852273 0.1704546 0.5852273), wk = 0.0024450 k( 395) = ( 0.5795455 0.1590909 0.5795454), wk = 0.0024450 k( 396) = ( 0.5738636 0.1477273 0.5738636), wk = 0.0024450 k( 397) = ( 0.5681818 0.1363636 0.5681818), wk = 0.0024450 k( 398) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0024450 k( 399) = ( 0.5568182 0.1136364 0.5568182), wk = 0.0024450 k( 400) = ( 0.5511364 0.1022727 0.5511364), wk = 0.0024450 k( 401) = ( 0.5454545 0.0909091 0.5454545), wk = 0.0024450 k( 402) = ( 0.5397727 0.0795455 0.5397727), wk = 0.0024450 k( 403) = ( 0.5340909 0.0681818 0.5340909), wk = 0.0024450 k( 404) = ( 0.5284091 0.0568182 0.5284091), wk = 0.0024450 k( 405) = ( 0.5227273 0.0454546 0.5227273), wk = 0.0024450 k( 406) = ( 0.5170455 0.0340909 0.5170455), wk = 0.0024450 k( 407) = ( 0.5113636 0.0227273 0.5113636), wk = 0.0024450 k( 408) = ( 0.5056818 0.0113636 0.5056818), wk = 0.0024450 k( 409) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024450 Dense grid: 96917 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 22123 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 160, 18) NL pseudopotentials 0.03 Mb ( 80, 28) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2692) G-vector shells 0.00 Mb ( 619) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 160, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 28, 2, 18) The potential is recalculated from file : ./BeSe.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.4 secs Computing kpt #: 2 total cpu time spent up to now is 1.5 secs Computing kpt #: 3 total cpu time spent up to now is 1.6 secs Computing kpt #: 4 total cpu time spent up to now is 1.7 secs Computing kpt #: 5 total cpu time spent up to now is 1.8 secs Computing kpt #: 6 total cpu time spent up to now is 1.9 secs Computing kpt #: 7 total cpu time spent up to now is 2.0 secs Computing kpt #: 8 total cpu time spent up to now is 2.1 secs Computing kpt #: 9 total cpu time spent up to now is 2.1 secs Computing kpt #: 10 total cpu time spent up to now is 2.2 secs Computing kpt #: 11 total cpu time spent up to now is 2.3 secs Computing kpt #: 12 total cpu time spent up to now is 2.4 secs Computing kpt #: 13 total cpu time spent up to now is 2.5 secs Computing kpt #: 14 total cpu time spent up to now is 2.6 secs Computing kpt #: 15 total cpu time spent up to now is 2.7 secs Computing kpt #: 16 total cpu time spent up to now is 2.8 secs Computing kpt #: 17 total cpu time spent up to now is 2.9 secs Computing kpt #: 18 total cpu time spent up to now is 3.0 secs Computing kpt #: 19 total cpu time spent up to now is 3.1 secs Computing kpt #: 20 total cpu time spent up to now is 3.2 secs Computing kpt #: 21 total cpu time spent up to now is 3.2 secs Computing kpt #: 22 total cpu time spent up to now is 3.3 secs Computing kpt #: 23 total cpu time spent up to now is 3.4 secs Computing kpt #: 24 total cpu time spent up to now is 3.5 secs Computing kpt #: 25 total cpu time spent up to now is 3.6 secs Computing kpt #: 26 total cpu time spent up to now is 3.7 secs Computing kpt #: 27 total cpu time spent up to now is 3.8 secs Computing kpt #: 28 total cpu time spent up to now is 3.9 secs Computing kpt #: 29 total cpu time spent up to now is 4.0 secs Computing kpt #: 30 total cpu time spent up to now is 4.1 secs Computing kpt #: 31 total cpu time spent up to now is 4.1 secs Computing kpt #: 32 total cpu time spent up to now is 4.2 secs Computing kpt #: 33 total cpu time spent up to now is 4.3 secs Computing kpt #: 34 total cpu time spent up to now is 4.4 secs Computing kpt #: 35 total cpu time spent up to now is 4.5 secs Computing kpt #: 36 total cpu time spent up to now is 4.6 secs Computing kpt #: 37 total cpu time spent up to now is 4.7 secs Computing kpt #: 38 total cpu time spent up to now is 4.8 secs Computing kpt #: 39 total cpu time spent up to now is 4.9 secs Computing kpt #: 40 total cpu time spent up to now is 5.0 secs Computing kpt #: 41 total cpu time spent up to now is 5.1 secs Computing kpt #: 42 total cpu time spent up to now is 5.2 secs Computing kpt #: 43 total cpu time spent up to now is 5.3 secs Computing kpt #: 44 total cpu time spent up to now is 5.4 secs Computing kpt #: 45 total cpu time spent up to now is 5.5 secs Computing kpt #: 46 total cpu time spent up to now is 5.6 secs Computing kpt #: 47 total cpu time spent up to now is 5.7 secs Computing kpt #: 48 total cpu time spent up to now is 5.8 secs Computing kpt #: 49 total cpu time spent up to now is 5.9 secs Computing kpt #: 50 total cpu time spent up to now is 6.0 secs Computing kpt #: 51 total cpu time spent up to now is 6.0 secs Computing kpt #: 52 total cpu time spent up to now is 6.1 secs Computing kpt #: 53 total cpu time spent up to now is 6.2 secs Computing kpt #: 54 total cpu time spent up to now is 6.3 secs Computing kpt #: 55 total cpu time spent up to now is 6.4 secs Computing kpt #: 56 total cpu time spent up to now is 6.4 secs Computing kpt #: 57 total cpu time spent up to now is 6.5 secs Computing kpt #: 58 total cpu time spent up to now is 6.6 secs Computing kpt #: 59 total cpu time spent up to now is 6.7 secs Computing kpt #: 60 total cpu time spent up to now is 6.8 secs Computing kpt #: 61 total cpu time spent up to now is 6.8 secs Computing kpt #: 62 total cpu time spent up to now is 6.9 secs Computing kpt #: 63 total cpu time spent up to now is 7.0 secs Computing kpt #: 64 total cpu time spent up to now is 7.1 secs Computing kpt #: 65 total cpu time spent up to now is 7.1 secs Computing kpt #: 66 total cpu time spent up to now is 7.2 secs Computing kpt #: 67 total cpu time spent up to now is 7.3 secs Computing kpt #: 68 total cpu time spent up to now is 7.5 secs Computing kpt #: 69 total cpu time spent up to now is 7.5 secs Computing kpt #: 70 total cpu time spent up to now is 7.6 secs Computing kpt #: 71 total cpu time spent up to now is 7.7 secs Computing kpt #: 72 total cpu time spent up to now is 7.8 secs Computing kpt #: 73 total cpu time spent up to now is 7.8 secs Computing kpt #: 74 total cpu time spent up to now is 7.9 secs Computing kpt #: 75 total cpu time spent up to now is 8.0 secs Computing kpt #: 76 total cpu time spent up to now is 8.1 secs Computing kpt #: 77 total cpu time spent up to now is 8.2 secs Computing kpt #: 78 total cpu time spent up to now is 8.2 secs Computing kpt #: 79 total cpu time spent up to now is 8.3 secs Computing kpt #: 80 total cpu time spent up to now is 8.4 secs Computing kpt #: 81 total cpu time spent up to now is 8.5 secs Computing kpt #: 82 total cpu time spent up to now is 8.6 secs Computing kpt #: 83 total cpu time spent up to now is 8.7 secs Computing kpt #: 84 total cpu time spent up to now is 8.8 secs Computing kpt #: 85 total cpu time spent up to now is 8.8 secs Computing kpt #: 86 total cpu time spent up to now is 8.9 secs Computing kpt #: 87 total cpu time spent up to now is 9.0 secs Computing kpt #: 88 total cpu time spent up to now is 9.1 secs Computing kpt #: 89 total cpu time spent up to now is 9.2 secs Computing kpt #: 90 total cpu time spent up to now is 9.3 secs Computing kpt #: 91 total cpu time spent up to now is 9.3 secs Computing kpt #: 92 total cpu time spent up to now is 9.4 secs Computing kpt #: 93 total cpu time spent up to now is 9.5 secs Computing kpt #: 94 total cpu time spent up to now is 9.6 secs Computing kpt #: 95 total cpu time spent up to now is 9.7 secs Computing kpt #: 96 total cpu time spent up to now is 9.7 secs Computing kpt #: 97 total cpu time spent up to now is 9.8 secs Computing kpt #: 98 total cpu time spent up to now is 9.9 secs Computing kpt #: 99 total cpu time spent up to now is 10.0 secs Computing kpt #: 100 total cpu time spent up to now is 10.1 secs Computing kpt #: 101 total cpu time spent up to now is 10.1 secs Computing kpt #: 102 total cpu time spent up to now is 10.2 secs Computing kpt #: 103 total cpu time spent up to now is 10.3 secs Computing kpt #: 104 total cpu time spent up to now is 10.4 secs Computing kpt #: 105 total cpu time spent up to now is 10.5 secs Computing kpt #: 106 total cpu time spent up to now is 10.6 secs Computing kpt #: 107 total cpu time spent up to now is 10.7 secs Computing kpt #: 108 total cpu time spent up to now is 10.7 secs Computing kpt #: 109 total cpu time spent up to now is 10.8 secs Computing kpt #: 110 total cpu time spent up to now is 10.9 secs Computing kpt #: 111 total cpu time spent up to now is 11.0 secs Computing kpt #: 112 total cpu time spent up to now is 11.1 secs Computing kpt #: 113 total cpu time spent up to now is 11.2 secs Computing kpt #: 114 total cpu time spent up to now is 11.3 secs Computing kpt #: 115 total cpu time spent up to now is 11.3 secs Computing kpt #: 116 total cpu time spent up to now is 11.4 secs Computing kpt #: 117 total cpu time spent up to now is 11.5 secs Computing kpt #: 118 total cpu time spent up to now is 11.6 secs Computing kpt #: 119 total cpu time spent up to now is 11.7 secs Computing kpt #: 120 total cpu time spent up to now is 11.8 secs Computing kpt #: 121 total cpu time spent up to now is 11.8 secs Computing kpt #: 122 total cpu time spent up to now is 11.9 secs Computing kpt #: 123 total cpu time spent up to now is 12.0 secs Computing kpt #: 124 total cpu time spent up to now is 12.1 secs Computing kpt #: 125 total cpu time spent up to now is 12.2 secs Computing kpt #: 126 total cpu time spent up to now is 12.3 secs Computing kpt #: 127 total cpu time spent up to now is 12.4 secs Computing kpt #: 128 total cpu time spent up to now is 12.5 secs Computing kpt #: 129 total cpu time spent up to now is 12.6 secs Computing kpt #: 130 total cpu time spent up to now is 12.6 secs Computing kpt #: 131 total cpu time spent up to now is 12.7 secs Computing kpt #: 132 total cpu time spent up to now is 12.8 secs Computing kpt #: 133 total cpu time spent up to now is 12.9 secs Computing kpt #: 134 total cpu time spent up to now is 13.0 secs Computing kpt #: 135 total cpu time spent up to now is 13.0 secs Computing kpt #: 136 total cpu time spent up to now is 13.1 secs Computing kpt #: 137 total cpu time spent up to now is 13.2 secs Computing kpt #: 138 total cpu time spent up to now is 13.3 secs Computing kpt #: 139 total cpu time spent up to now is 13.4 secs Computing kpt #: 140 total cpu time spent up to now is 13.4 secs Computing kpt #: 141 total cpu time spent up to now is 13.5 secs Computing kpt #: 142 total cpu time spent up to now is 13.6 secs Computing kpt #: 143 total cpu time spent up to now is 13.7 secs Computing kpt #: 144 total cpu time spent up to now is 13.8 secs Computing kpt #: 145 total cpu time spent up to now is 13.8 secs Computing kpt #: 146 total cpu time spent up to now is 13.9 secs Computing kpt #: 147 total cpu time spent up to now is 14.0 secs Computing kpt #: 148 total cpu time spent up to now is 14.1 secs Computing kpt #: 149 total cpu time spent up to now is 14.2 secs Computing kpt #: 150 total cpu time spent up to now is 14.2 secs Computing kpt #: 151 total cpu time spent up to now is 14.3 secs Computing kpt #: 152 total cpu time spent up to now is 14.4 secs Computing kpt #: 153 total cpu time spent up to now is 14.5 secs Computing kpt #: 154 total cpu time spent up to now is 14.6 secs Computing kpt #: 155 total cpu time spent up to now is 14.7 secs Computing kpt #: 156 total cpu time spent up to now is 14.7 secs Computing kpt #: 157 total cpu time spent up to now is 14.8 secs Computing kpt #: 158 total cpu time spent up to now is 14.9 secs Computing kpt #: 159 total cpu time spent up to now is 15.0 secs Computing kpt #: 160 total cpu time spent up to now is 15.1 secs Computing kpt #: 161 total cpu time spent up to now is 15.2 secs Computing kpt #: 162 total cpu time spent up to now is 15.2 secs Computing kpt #: 163 total cpu time spent up to now is 15.3 secs Computing kpt #: 164 total cpu time spent up to now is 15.4 secs Computing kpt #: 165 total cpu time spent up to now is 15.5 secs Computing kpt #: 166 total cpu time spent up to now is 15.6 secs Computing kpt #: 167 total cpu time spent up to now is 15.7 secs Computing kpt #: 168 total cpu time spent up to now is 15.7 secs Computing kpt #: 169 total cpu time spent up to now is 15.8 secs Computing kpt #: 170 total cpu time spent up to now is 15.9 secs Computing kpt #: 171 total cpu time spent up to now is 16.0 secs Computing kpt #: 172 total cpu time spent up to now is 16.1 secs Computing kpt #: 173 total cpu time spent up to now is 16.2 secs Computing kpt #: 174 total cpu time spent up to now is 16.3 secs Computing kpt #: 175 total cpu time spent up to now is 16.4 secs Computing kpt #: 176 total cpu time spent up to now is 16.5 secs Computing kpt #: 177 total cpu time spent up to now is 16.5 secs Computing kpt #: 178 total cpu time spent up to now is 16.6 secs Computing kpt #: 179 total cpu time spent up to now is 16.7 secs Computing kpt #: 180 total cpu time spent up to now is 16.8 secs Computing kpt #: 181 total cpu time spent up to now is 16.9 secs Computing kpt #: 182 total cpu time spent up to now is 17.0 secs Computing kpt #: 183 total cpu time spent up to now is 17.1 secs Computing kpt #: 184 total cpu time spent up to now is 17.2 secs Computing kpt #: 185 total cpu time spent up to now is 17.3 secs Computing kpt #: 186 total cpu time spent up to now is 17.3 secs Computing kpt #: 187 total cpu time spent up to now is 17.4 secs Computing kpt #: 188 total cpu time spent up to now is 17.5 secs Computing kpt #: 189 total cpu time spent up to now is 17.6 secs Computing kpt #: 190 total cpu time spent up to now is 17.7 secs Computing kpt #: 191 total cpu time spent up to now is 17.8 secs Computing kpt #: 192 total cpu time spent up to now is 17.9 secs Computing kpt #: 193 total cpu time spent up to now is 18.0 secs Computing kpt #: 194 total cpu time spent up to now is 18.1 secs Computing kpt #: 195 total cpu time spent up to now is 18.2 secs Computing kpt #: 196 total cpu time spent up to now is 18.2 secs Computing kpt #: 197 total cpu time spent up to now is 18.3 secs Computing kpt #: 198 total cpu time spent up to now is 18.4 secs Computing kpt #: 199 total cpu time spent up to now is 18.5 secs Computing kpt #: 200 total cpu time spent up to now is 18.6 secs Computing kpt #: 201 total cpu time spent up to now is 18.7 secs Computing kpt #: 202 total cpu time spent up to now is 18.7 secs Computing kpt #: 203 total cpu time spent up to now is 18.8 secs Computing kpt #: 204 total cpu time spent up to now is 18.9 secs Computing kpt #: 205 total cpu time spent up to now is 19.0 secs Computing kpt #: 206 total cpu time spent up to now is 19.1 secs Computing kpt #: 207 total cpu time spent up to now is 19.1 secs Computing kpt #: 208 total cpu time spent up to now is 19.2 secs Computing kpt #: 209 total cpu time spent up to now is 19.3 secs Computing kpt #: 210 total cpu time spent up to now is 19.4 secs Computing kpt #: 211 total cpu time spent up to now is 19.4 secs Computing kpt #: 212 total cpu time spent up to now is 19.5 secs Computing kpt #: 213 total cpu time spent up to now is 19.6 secs Computing kpt #: 214 total cpu time spent up to now is 19.7 secs Computing kpt #: 215 total cpu time spent up to now is 19.7 secs Computing kpt #: 216 total cpu time spent up to now is 19.8 secs Computing kpt #: 217 total cpu time spent up to now is 19.9 secs Computing kpt #: 218 total cpu time spent up to now is 19.9 secs Computing kpt #: 219 total cpu time spent up to now is 20.0 secs Computing kpt #: 220 total cpu time spent up to now is 20.1 secs Computing kpt #: 221 total cpu time spent up to now is 20.2 secs Computing kpt #: 222 total cpu time spent up to now is 20.2 secs Computing kpt #: 223 total cpu time spent up to now is 20.3 secs Computing kpt #: 224 total cpu time spent up to now is 20.4 secs Computing kpt #: 225 total cpu time spent up to now is 20.4 secs Computing kpt #: 226 total cpu time spent up to now is 20.5 secs Computing kpt #: 227 total cpu time spent up to now is 20.6 secs Computing kpt #: 228 total cpu time spent up to now is 20.6 secs Computing kpt #: 229 total cpu time spent up to now is 20.7 secs Computing kpt #: 230 total cpu time spent up to now is 20.8 secs Computing kpt #: 231 total cpu time spent up to now is 20.8 secs Computing kpt #: 232 total cpu time spent up to now is 20.9 secs Computing kpt #: 233 total cpu time spent up to now is 21.0 secs Computing kpt #: 234 total cpu time spent up to now is 21.0 secs Computing kpt #: 235 total cpu time spent up to now is 21.1 secs Computing kpt #: 236 total cpu time spent up to now is 21.2 secs Computing kpt #: 237 total cpu time spent up to now is 21.2 secs Computing kpt #: 238 total cpu time spent up to now is 21.3 secs Computing kpt #: 239 total cpu time spent up to now is 21.4 secs Computing kpt #: 240 total cpu time spent up to now is 21.4 secs Computing kpt #: 241 total cpu time spent up to now is 21.5 secs Computing kpt #: 242 total cpu time spent up to now is 21.5 secs Computing kpt #: 243 total cpu time spent up to now is 21.6 secs Computing kpt #: 244 total cpu time spent up to now is 21.7 secs Computing kpt #: 245 total cpu time spent up to now is 21.7 secs Computing kpt #: 246 total cpu time spent up to now is 21.8 secs Computing kpt #: 247 total cpu time spent up to now is 21.9 secs Computing kpt #: 248 total cpu time spent up to now is 22.0 secs Computing kpt #: 249 total cpu time spent up to now is 22.0 secs Computing kpt #: 250 total cpu time spent up to now is 22.1 secs Computing kpt #: 251 total cpu time spent up to now is 22.2 secs Computing kpt #: 252 total cpu time spent up to now is 22.3 secs Computing kpt #: 253 total cpu time spent up to now is 22.3 secs Computing kpt #: 254 total cpu time spent up to now is 22.4 secs Computing kpt #: 255 total cpu time spent up to now is 22.5 secs Computing kpt #: 256 total cpu time spent up to now is 22.6 secs Computing kpt #: 257 total cpu time spent up to now is 22.6 secs Computing kpt #: 258 total cpu time spent up to now is 22.7 secs Computing kpt #: 259 total cpu time spent up to now is 22.8 secs Computing kpt #: 260 total cpu time spent up to now is 22.9 secs Computing kpt #: 261 total cpu time spent up to now is 23.0 secs Computing kpt #: 262 total cpu time spent up to now is 23.0 secs Computing kpt #: 263 total cpu time spent up to now is 23.1 secs Computing kpt #: 264 total cpu time spent up to now is 23.2 secs Computing kpt #: 265 total cpu time spent up to now is 23.3 secs Computing kpt #: 266 total cpu time spent up to now is 23.4 secs Computing kpt #: 267 total cpu time spent up to now is 23.5 secs Computing kpt #: 268 total cpu time spent up to now is 23.6 secs Computing kpt #: 269 total cpu time spent up to now is 23.7 secs Computing kpt #: 270 total cpu time spent up to now is 23.8 secs Computing kpt #: 271 total cpu time spent up to now is 23.9 secs Computing kpt #: 272 total cpu time spent up to now is 24.0 secs Computing kpt #: 273 total cpu time spent up to now is 24.1 secs Computing kpt #: 274 total cpu time spent up to now is 24.3 secs Computing kpt #: 275 total cpu time spent up to now is 24.4 secs Computing kpt #: 276 total cpu time spent up to now is 24.4 secs Computing kpt #: 277 total cpu time spent up to now is 24.5 secs Computing kpt #: 278 total cpu time spent up to now is 24.6 secs Computing kpt #: 279 total cpu time spent up to now is 24.7 secs Computing kpt #: 280 total cpu time spent up to now is 24.8 secs Computing kpt #: 281 total cpu time spent up to now is 24.9 secs Computing kpt #: 282 total cpu time spent up to now is 25.0 secs Computing kpt #: 283 total cpu time spent up to now is 25.0 secs Computing kpt #: 284 total cpu time spent up to now is 25.1 secs Computing kpt #: 285 total cpu time spent up to now is 25.2 secs Computing kpt #: 286 total cpu time spent up to now is 25.3 secs Computing kpt #: 287 total cpu time spent up to now is 25.4 secs Computing kpt #: 288 total cpu time spent up to now is 25.5 secs Computing kpt #: 289 total cpu time spent up to now is 25.5 secs Computing kpt #: 290 total cpu time spent up to now is 25.6 secs Computing kpt #: 291 total cpu time spent up to now is 25.7 secs Computing kpt #: 292 total cpu time spent up to now is 25.8 secs Computing kpt #: 293 total cpu time spent up to now is 25.9 secs Computing kpt #: 294 total cpu time spent up to now is 26.0 secs Computing kpt #: 295 total cpu time spent up to now is 26.1 secs Computing kpt #: 296 total cpu time spent up to now is 26.1 secs Computing kpt #: 297 total cpu time spent up to now is 26.2 secs Computing kpt #: 298 total cpu time spent up to now is 26.3 secs Computing kpt #: 299 total cpu time spent up to now is 26.4 secs Computing kpt #: 300 total cpu time spent up to now is 26.5 secs Computing kpt #: 301 total cpu time spent up to now is 26.5 secs Computing kpt #: 302 total cpu time spent up to now is 26.6 secs Computing kpt #: 303 total cpu time spent up to now is 26.7 secs Computing kpt #: 304 total cpu time spent up to now is 26.8 secs Computing kpt #: 305 total cpu time spent up to now is 26.9 secs Computing kpt #: 306 total cpu time spent up to now is 26.9 secs Computing kpt #: 307 total cpu time spent up to now is 27.0 secs Computing kpt #: 308 total cpu time spent up to now is 27.1 secs Computing kpt #: 309 total cpu time spent up to now is 27.2 secs Computing kpt #: 310 total cpu time spent up to now is 27.3 secs Computing kpt #: 311 total cpu time spent up to now is 27.4 secs Computing kpt #: 312 total cpu time spent up to now is 27.4 secs Computing kpt #: 313 total cpu time spent up to now is 27.5 secs Computing kpt #: 314 total cpu time spent up to now is 27.6 secs Computing kpt #: 315 total cpu time spent up to now is 27.7 secs Computing kpt #: 316 total cpu time spent up to now is 27.8 secs Computing kpt #: 317 total cpu time spent up to now is 27.9 secs Computing kpt #: 318 total cpu time spent up to now is 27.9 secs Computing kpt #: 319 total cpu time spent up to now is 28.0 secs Computing kpt #: 320 total cpu time spent up to now is 28.1 secs Computing kpt #: 321 total cpu time spent up to now is 28.2 secs Computing kpt #: 322 total cpu time spent up to now is 28.3 secs Computing kpt #: 323 total cpu time spent up to now is 28.4 secs Computing kpt #: 324 total cpu time spent up to now is 28.4 secs Computing kpt #: 325 total cpu time spent up to now is 28.5 secs Computing kpt #: 326 total cpu time spent up to now is 28.6 secs Computing kpt #: 327 total cpu time spent up to now is 28.7 secs Computing kpt #: 328 total cpu time spent up to now is 28.7 secs Computing kpt #: 329 total cpu time spent up to now is 28.8 secs Computing kpt #: 330 total cpu time spent up to now is 28.9 secs Computing kpt #: 331 total cpu time spent up to now is 29.0 secs Computing kpt #: 332 total cpu time spent up to now is 29.0 secs Computing kpt #: 333 total cpu time spent up to now is 29.1 secs Computing kpt #: 334 total cpu time spent up to now is 29.2 secs Computing kpt #: 335 total cpu time spent up to now is 29.3 secs Computing kpt #: 336 total cpu time spent up to now is 29.3 secs Computing kpt #: 337 total cpu time spent up to now is 29.4 secs Computing kpt #: 338 total cpu time spent up to now is 29.5 secs Computing kpt #: 339 total cpu time spent up to now is 29.6 secs Computing kpt #: 340 total cpu time spent up to now is 29.6 secs Computing kpt #: 341 total cpu time spent up to now is 29.7 secs Computing kpt #: 342 total cpu time spent up to now is 29.8 secs Computing kpt #: 343 total cpu time spent up to now is 29.8 secs Computing kpt #: 344 total cpu time spent up to now is 29.9 secs Computing kpt #: 345 total cpu time spent up to now is 30.0 secs Computing kpt #: 346 total cpu time spent up to now is 30.0 secs Computing kpt #: 347 total cpu time spent up to now is 30.1 secs Computing kpt #: 348 total cpu time spent up to now is 30.2 secs Computing kpt #: 349 total cpu time spent up to now is 30.2 secs Computing kpt #: 350 total cpu time spent up to now is 30.3 secs Computing kpt #: 351 total cpu time spent up to now is 30.4 secs Computing kpt #: 352 total cpu time spent up to now is 30.4 secs Computing kpt #: 353 total cpu time spent up to now is 30.5 secs Computing kpt #: 354 total cpu time spent up to now is 30.6 secs Computing kpt #: 355 total cpu time spent up to now is 30.7 secs Computing kpt #: 356 total cpu time spent up to now is 30.7 secs Computing kpt #: 357 total cpu time spent up to now is 30.8 secs Computing kpt #: 358 total cpu time spent up to now is 30.9 secs Computing kpt #: 359 total cpu time spent up to now is 30.9 secs Computing kpt #: 360 total cpu time spent up to now is 31.0 secs Computing kpt #: 361 total cpu time spent up to now is 31.1 secs Computing kpt #: 362 total cpu time spent up to now is 31.2 secs Computing kpt #: 363 total cpu time spent up to now is 31.3 secs Computing kpt #: 364 total cpu time spent up to now is 31.3 secs Computing kpt #: 365 total cpu time spent up to now is 31.4 secs Computing kpt #: 366 total cpu time spent up to now is 31.5 secs Computing kpt #: 367 total cpu time spent up to now is 31.6 secs Computing kpt #: 368 total cpu time spent up to now is 31.7 secs Computing kpt #: 369 total cpu time spent up to now is 31.7 secs Computing kpt #: 370 total cpu time spent up to now is 31.8 secs Computing kpt #: 371 total cpu time spent up to now is 31.9 secs Computing kpt #: 372 total cpu time spent up to now is 32.0 secs Computing kpt #: 373 total cpu time spent up to now is 32.1 secs Computing kpt #: 374 total cpu time spent up to now is 32.2 secs Computing kpt #: 375 total cpu time spent up to now is 32.3 secs Computing kpt #: 376 total cpu time spent up to now is 32.4 secs Computing kpt #: 377 total cpu time spent up to now is 32.5 secs Computing kpt #: 378 total cpu time spent up to now is 32.6 secs Computing kpt #: 379 total cpu time spent up to now is 32.7 secs Computing kpt #: 380 total cpu time spent up to now is 32.8 secs Computing kpt #: 381 total cpu time spent up to now is 32.9 secs Computing kpt #: 382 total cpu time spent up to now is 33.0 secs Computing kpt #: 383 total cpu time spent up to now is 33.1 secs Computing kpt #: 384 total cpu time spent up to now is 33.1 secs Computing kpt #: 385 total cpu time spent up to now is 33.2 secs Computing kpt #: 386 total cpu time spent up to now is 33.3 secs Computing kpt #: 387 total cpu time spent up to now is 33.4 secs Computing kpt #: 388 total cpu time spent up to now is 33.5 secs Computing kpt #: 389 total cpu time spent up to now is 33.6 secs Computing kpt #: 390 total cpu time spent up to now is 33.6 secs Computing kpt #: 391 total cpu time spent up to now is 33.7 secs Computing kpt #: 392 total cpu time spent up to now is 33.8 secs Computing kpt #: 393 total cpu time spent up to now is 33.9 secs Computing kpt #: 394 total cpu time spent up to now is 33.9 secs Computing kpt #: 395 total cpu time spent up to now is 34.0 secs Computing kpt #: 396 total cpu time spent up to now is 34.1 secs Computing kpt #: 397 total cpu time spent up to now is 34.2 secs Computing kpt #: 398 total cpu time spent up to now is 34.3 secs Computing kpt #: 399 total cpu time spent up to now is 34.3 secs Computing kpt #: 400 total cpu time spent up to now is 34.4 secs Computing kpt #: 401 total cpu time spent up to now is 34.5 secs Computing kpt #: 402 total cpu time spent up to now is 34.6 secs Computing kpt #: 403 total cpu time spent up to now is 34.6 secs Computing kpt #: 404 total cpu time spent up to now is 34.7 secs Computing kpt #: 405 total cpu time spent up to now is 34.8 secs Computing kpt #: 406 total cpu time spent up to now is 34.9 secs Computing kpt #: 407 total cpu time spent up to now is 35.0 secs Computing kpt #: 408 total cpu time spent up to now is 35.0 secs Computing kpt #: 409 total cpu time spent up to now is 35.1 secs ethr = 1.00E-07, avg # of iterations = 10.9 total cpu time spent up to now is 35.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2733 PWs) bands (ev): -95.6035 -95.6035 -7.6968 -7.6968 5.9103 5.9103 6.3170 6.3170 6.3170 6.3170 8.9768 8.9768 14.0094 14.0094 14.1350 14.1350 14.1350 14.1350 k = 0.0081-0.0047 0.0066 ( 2733 PWs) bands (ev): -95.6035 -95.6035 -7.6959 -7.6959 5.9066 5.9066 6.3110 6.3110 6.3145 6.3145 8.9857 8.9857 14.0016 14.0016 14.1223 14.1223 14.1333 14.1333 k = 0.0161-0.0093 0.0132 ( 2733 PWs) bands (ev): -95.6035 -95.6035 -7.6929 -7.6929 5.8955 5.8955 6.2934 6.2934 6.3073 6.3073 9.0122 9.0122 13.9721 13.9721 14.0917 14.0917 14.1284 14.1284 k = 0.0242-0.0140 0.0198 ( 2733 PWs) bands (ev): -95.6035 -95.6035 -7.6880 -7.6880 5.8768 5.8768 6.2652 6.2652 6.2952 6.2952 9.0555 9.0555 13.9058 13.9058 14.0620 14.0620 14.1210 14.1210 k = 0.0323-0.0186 0.0263 ( 2733 PWs) bands (ev): -95.6035 -95.6035 -7.6812 -7.6812 5.8502 5.8502 6.2280 6.2280 6.2784 6.2784 9.1143 9.1143 13.8001 13.8001 14.0412 14.0412 14.1124 14.1124 k = 0.0403-0.0233 0.0329 ( 2733 PWs) bands (ev): -95.6035 -95.6035 -7.6723 -7.6723 5.8152 5.8152 6.1838 6.1838 6.2570 6.2570 9.1874 9.1874 13.6645 13.6645 14.0259 14.0259 14.1035 14.1035 k = 0.0484-0.0279 0.0395 ( 2737 PWs) bands (ev): -95.6035 -95.6035 -7.6616 -7.6616 5.7715 5.7715 6.1344 6.1344 6.2312 6.2312 9.2731 9.2731 13.5070 13.5070 14.0134 14.0134 14.0953 14.0953 k = 0.0565-0.0326 0.0461 ( 2737 PWs) bands (ev): -95.6035 -95.6035 -7.6489 -7.6489 5.7187 5.7187 6.0818 6.0818 6.2012 6.2012 9.3702 9.3702 13.3332 13.3332 14.0035 14.0035 14.0886 14.0886 k = 0.0645-0.0372 0.0527 ( 2737 PWs) bands (ev): -95.6035 -95.6035 -7.6343 -7.6343 5.6569 5.6569 6.0274 6.0274 6.1672 6.1672 9.4771 9.4771 13.1471 13.1471 13.9960 13.9960 14.0840 14.0840 k = 0.0726-0.0419 0.0593 ( 2733 PWs) bands (ev): -95.6035 -95.6035 -7.6177 -7.6177 5.5865 5.5865 5.9723 5.9723 6.1295 6.1295 9.5928 9.5928 12.9521 12.9521 13.9912 13.9912 14.0820 14.0820 k = 0.0806-0.0466 0.0658 ( 2733 PWs) bands (ev): -95.6035 -95.6035 -7.5993 -7.5993 5.5083 5.5083 5.9167 5.9167 6.0881 6.0881 9.7162 9.7162 12.7505 12.7505 13.9893 13.9893 14.0827 14.0828 k = 0.0887-0.0512 0.0724 ( 2741 PWs) bands (ev): -95.6035 -95.6035 -7.5789 -7.5789 5.4233 5.4233 5.8609 5.8609 6.0436 6.0436 9.8462 9.8462 12.5445 12.5445 13.9904 13.9904 14.0865 14.0865 k = 0.0968-0.0559 0.0790 ( 2741 PWs) bands (ev): -95.6035 -95.6035 -7.5567 -7.5567 5.3326 5.3326 5.8047 5.8047 5.9960 5.9960 9.9823 9.9823 12.3356 12.3356 13.9947 13.9947 14.0934 14.0934 k = 0.1048-0.0605 0.0856 ( 2742 PWs) bands (ev): -95.6035 -95.6035 -7.5326 -7.5326 5.2372 5.2372 5.7478 5.7478 5.9457 5.9457 10.1235 10.1235 12.1253 12.1253 14.0022 14.0022 14.0534 14.0534 k = 0.1129-0.0652 0.0922 ( 2742 PWs) bands (ev): -95.6035 -95.6035 -7.5067 -7.5067 5.1379 5.1379 5.6901 5.6901 5.8929 5.8929 10.2693 10.2693 11.9148 11.9148 13.9460 13.9460 14.0128 14.0128 k = 0.1210-0.0698 0.0988 ( 2750 PWs) bands (ev): -95.6035 -95.6035 -7.4790 -7.4790 5.0356 5.0356 5.6316 5.6316 5.8380 5.8380 10.4189 10.4189 11.7051 11.7051 13.8378 13.8379 14.0266 14.0266 k = 0.1290-0.0745 0.1054 ( 2750 PWs) bands (ev): -95.6035 -95.6035 -7.4494 -7.4494 4.9307 4.9307 5.5722 5.5722 5.7811 5.7811 10.5711 10.5711 11.4979 11.4979 13.7293 13.7293 14.0435 14.0435 k = 0.1371-0.0792 0.1119 ( 2742 PWs) bands (ev): -95.6035 -95.6035 -7.4181 -7.4181 4.8237 4.8237 5.5120 5.5120 5.7226 5.7226 10.7229 10.7229 11.2966 11.2966 13.6209 13.6209 14.0635 14.0635 k = 0.1452-0.0838 0.1185 ( 2742 PWs) bands (ev): -95.6035 -95.6035 -7.3850 -7.3850 4.7151 4.7151 5.4510 5.4510 5.6626 5.6626 10.8554 10.8554 11.1200 11.1200 13.5128 13.5128 14.0865 14.0865 k = 0.1532-0.0885 0.1251 ( 2742 PWs) bands (ev): -95.6035 -95.6035 -7.3503 -7.3503 4.6051 4.6051 5.3894 5.3894 5.6015 5.6015 10.8234 10.8234 11.1136 11.1136 13.4055 13.4055 14.1123 14.1123 k = 0.1613-0.0931 0.1317 ( 2742 PWs) bands (ev): -95.6035 -95.6035 -7.3138 -7.3138 4.4940 4.4940 5.3272 5.3272 5.5395 5.5395 10.6471 10.6471 11.2576 11.2576 13.2992 13.2992 14.1410 14.1410 k = 0.1694-0.0978 0.1383 ( 2750 PWs) bands (ev): -95.6035 -95.6035 -7.2757 -7.2757 4.3819 4.3819 5.2646 5.2646 5.4768 5.4768 10.4558 10.4558 11.4225 11.4225 13.1941 13.1941 14.1724 14.1724 k = 0.1774-0.1024 0.1449 ( 2750 PWs) bands (ev): -95.6035 -95.6035 -7.2360 -7.2360 4.2690 4.2690 5.2017 5.2017 5.4136 5.4136 10.2644 10.2644 11.5938 11.5938 13.0904 13.0904 14.2063 14.2063 k = 0.1855-0.1071 0.1514 ( 2750 PWs) bands (ev): -95.6035 -95.6035 -7.1947 -7.1947 4.1554 4.1554 5.1388 5.1388 5.3500 5.3500 10.0755 10.0755 11.7688 11.7688 12.9883 12.9883 14.2428 14.2428 k = 0.1935-0.1117 0.1580 ( 2750 PWs) bands (ev): -95.6035 -95.6035 -7.1519 -7.1519 4.0413 4.0413 5.0758 5.0758 5.2864 5.2864 9.8900 9.8900 11.9468 11.9468 12.8879 12.8879 14.2817 14.2817 k = 0.2016-0.1164 0.1646 ( 2750 PWs) bands (ev): -95.6035 -95.6035 -7.1077 -7.1077 3.9267 3.9267 5.0131 5.0131 5.2229 5.2229 9.7084 9.7084 12.1273 12.1273 12.7893 12.7893 14.3229 14.3229 k = 0.2097-0.1211 0.1712 ( 2750 PWs) bands (ev): -95.6035 -95.6035 -7.0620 -7.0620 3.8117 3.8117 4.9506 4.9506 5.1595 5.1595 9.5312 9.5312 12.3099 12.3099 12.6927 12.6927 14.3664 14.3664 k = 0.2177-0.1257 0.1778 ( 2746 PWs) bands (ev): -95.6035 -95.6035 -7.0149 -7.0149 3.6965 3.6965 4.8886 4.8886 5.0966 5.0966 9.3584 9.3584 12.4945 12.4945 12.5981 12.5981 14.4119 14.4119 k = 0.2258-0.1304 0.1844 ( 2738 PWs) bands (ev): -95.6035 -95.6035 -6.9666 -6.9666 3.5810 3.5810 4.8272 4.8272 5.0343 5.0343 9.1903 9.1903 12.5057 12.5057 12.6808 12.6808 14.4594 14.4594 k = 0.2339-0.1350 0.1910 ( 2754 PWs) bands (ev): -95.6035 -95.6035 -6.9170 -6.9170 3.4654 3.4654 4.7665 4.7665 4.9726 4.9726 9.0270 9.0270 12.4155 12.4155 12.8687 12.8687 14.5088 14.5088 k = 0.2419-0.1397 0.1975 ( 2774 PWs) bands (ev): -95.6035 -95.6035 -6.8663 -6.8663 3.3498 3.3498 4.7066 4.7066 4.9117 4.9117 8.8686 8.8686 12.3276 12.3276 13.0579 13.0579 14.5600 14.5600 k = 0.2500-0.1443 0.2041 ( 2786 PWs) bands (ev): -95.6035 -95.6035 -6.8144 -6.8144 3.2342 3.2342 4.6477 4.6477 4.8517 4.8517 8.7153 8.7153 12.2420 12.2420 13.2483 13.2483 14.6130 14.6130 k = 0.2581-0.1490 0.2107 ( 2770 PWs) bands (ev): -95.6035 -95.6035 -6.7616 -6.7616 3.1188 3.1188 4.5897 4.5897 4.7928 4.7928 8.5672 8.5672 12.1588 12.1588 13.4397 13.4397 14.6675 14.6675 k = 0.2661-0.1536 0.2173 ( 2762 PWs) bands (ev): -95.6035 -95.6035 -6.7079 -6.7079 3.0037 3.0037 4.5330 4.5330 4.7351 4.7351 8.4243 8.4243 12.0781 12.0781 13.6317 13.6317 14.7237 14.7237 k = 0.2742-0.1583 0.2239 ( 2754 PWs) bands (ev): -95.6035 -95.6035 -6.6534 -6.6534 2.8890 2.8890 4.4774 4.4774 4.6786 4.6786 8.2867 8.2867 11.9998 11.9998 13.8240 13.8240 14.7815 14.7815 k = 0.2823-0.1630 0.2305 ( 2754 PWs) bands (ev): -95.6035 -95.6035 -6.5981 -6.5981 2.7748 2.7748 4.4231 4.4231 4.6234 4.6234 8.1543 8.1543 11.9241 11.9241 14.0162 14.0162 14.8409 14.8409 k = 0.2903-0.1676 0.2370 ( 2762 PWs) bands (ev): -95.6035 -95.6035 -6.5423 -6.5423 2.6614 2.6614 4.3703 4.3703 4.5696 4.5696 8.0273 8.0273 11.8509 11.8509 14.2077 14.2077 14.9021 14.9021 k = 0.2984-0.1723 0.2436 ( 2758 PWs) bands (ev): -95.6035 -95.6035 -6.4860 -6.4860 2.5488 2.5488 4.3189 4.3189 4.5174 4.5174 7.9056 7.9056 11.7803 11.7803 14.3975 14.3975 14.9658 14.9658 k = 0.3065-0.1769 0.2502 ( 2766 PWs) bands (ev): -95.6035 -95.6035 -6.4294 -6.4294 2.4372 2.4372 4.2690 4.2690 4.4667 4.4667 7.7892 7.7892 11.7123 11.7123 14.5840 14.5840 15.0331 15.0331 k = 0.3145-0.1816 0.2568 ( 2762 PWs) bands (ev): -95.6035 -95.6035 -6.3726 -6.3726 2.3270 2.3270 4.2208 4.2208 4.4176 4.4176 7.6782 7.6782 11.6469 11.6469 14.7634 14.7634 15.1073 15.1073 k = 0.3226-0.1862 0.2634 ( 2754 PWs) bands (ev): -95.6035 -95.6035 -6.3158 -6.3158 2.2182 2.2182 4.1742 4.1742 4.3703 4.3703 7.5724 7.5724 11.5842 11.5842 14.9279 14.9279 15.1958 15.1958 k = 0.3306-0.1909 0.2700 ( 2754 PWs) bands (ev): -95.6035 -95.6035 -6.2590 -6.2590 2.1111 2.1111 4.1294 4.1294 4.3247 4.3247 7.4719 7.4719 11.5242 11.5242 15.0636 15.0636 15.3119 15.3119 k = 0.3387-0.1956 0.2766 ( 2754 PWs) bands (ev): -95.6035 -95.6035 -6.2026 -6.2026 2.0059 2.0059 4.0863 4.0863 4.2809 4.2809 7.3766 7.3766 11.4669 11.4669 15.1653 15.1653 15.3953 15.3953 k = 0.3468-0.2002 0.2831 ( 2754 PWs) bands (ev): -95.6035 -95.6035 -6.1467 -6.1467 1.9030 1.9030 4.0450 4.0450 4.2390 4.2390 7.2865 7.2865 11.4123 11.4123 15.2450 15.2450 15.4550 15.4550 k = 0.3548-0.2049 0.2897 ( 2762 PWs) bands (ev): -95.6035 -95.6035 -6.0915 -6.0915 1.8026 1.8026 4.0056 4.0056 4.1989 4.1989 7.2015 7.2015 11.3604 11.3604 15.3140 15.3140 15.5139 15.5139 k = 0.3629-0.2095 0.2963 ( 2770 PWs) bands (ev): -95.6035 -95.6035 -6.0371 -6.0371 1.7049 1.7049 3.9682 3.9682 4.1609 4.1609 7.1215 7.1215 11.3112 11.3112 15.3774 15.3774 15.5718 15.5718 k = 0.3710-0.2142 0.3029 ( 2766 PWs) bands (ev): -95.6035 -95.6035 -5.9839 -5.9839 1.6103 1.6103 3.9326 3.9326 4.1248 4.1248 7.0465 7.0465 11.2648 11.2648 15.4371 15.4372 15.6285 15.6285 k = 0.3790-0.2188 0.3095 ( 2778 PWs) bands (ev): -95.6035 -95.6035 -5.9320 -5.9320 1.5191 1.5191 3.8991 3.8991 4.0907 4.0907 6.9765 6.9765 11.2212 11.2212 15.4940 15.4940 15.6837 15.6837 k = 0.3871-0.2235 0.3161 ( 2778 PWs) bands (ev): -95.6035 -95.6035 -5.8818 -5.8818 1.4317 1.4317 3.8676 3.8676 4.0587 4.0587 6.9113 6.9113 11.1803 11.1803 15.5483 15.5483 15.7370 15.7370 k = 0.3952-0.2281 0.3226 ( 2766 PWs) bands (ev): -95.6035 -95.6035 -5.8334 -5.8334 1.3483 1.3483 3.8381 3.8381 4.0288 4.0288 6.8510 6.8510 11.1423 11.1423 15.6001 15.6001 15.7884 15.7884 k = 0.4032-0.2328 0.3292 ( 2766 PWs) bands (ev): -95.6035 -95.6035 -5.7870 -5.7870 1.2692 1.2692 3.8108 3.8108 4.0010 4.0010 6.7954 6.7954 11.1070 11.1070 15.6491 15.6491 15.8374 15.8374 k = 0.4113-0.2375 0.3358 ( 2766 PWs) bands (ev): -95.6035 -95.6035 -5.7431 -5.7431 1.1949 1.1949 3.7855 3.7855 3.9753 3.9753 6.7445 6.7445 11.0745 11.0745 15.6954 15.6954 15.8838 15.8838 k = 0.4194-0.2421 0.3424 ( 2762 PWs) bands (ev): -95.6035 -95.6035 -5.7018 -5.7018 1.1256 1.1256 3.7623 3.7623 3.9518 3.9518 6.6982 6.6982 11.0448 11.0448 15.7386 15.7386 15.9273 15.9273 k = 0.4274-0.2468 0.3490 ( 2770 PWs) bands (ev): -95.6035 -95.6035 -5.6635 -5.6635 1.0617 1.0617 3.7413 3.7413 3.9305 3.9305 6.6565 6.6565 11.0180 11.0180 15.7785 15.7785 15.9677 15.9677 k = 0.4355-0.2514 0.3556 ( 2758 PWs) bands (ev): -95.6035 -95.6035 -5.6283 -5.6283 1.0035 1.0035 3.7225 3.7225 3.9113 3.9113 6.6194 6.6194 10.9939 10.9939 15.8150 15.8150 16.0046 16.0046 k = 0.4435-0.2561 0.3622 ( 2758 PWs) bands (ev): -95.6035 -95.6035 -5.5965 -5.5965 0.9514 0.9514 3.7058 3.7058 3.8944 3.8944 6.5867 6.5867 10.9727 10.9727 15.8479 15.8479 16.0379 16.0379 k = 0.4516-0.2607 0.3687 ( 2754 PWs) bands (ev): -95.6035 -95.6035 -5.5684 -5.5684 0.9055 0.9055 3.6913 3.6913 3.8797 3.8797 6.5585 6.5585 10.9543 10.9543 15.8768 15.8768 16.0673 16.0673 k = 0.4597-0.2654 0.3753 ( 2754 PWs) bands (ev): -95.6035 -95.6035 -5.5442 -5.5442 0.8662 0.8662 3.6791 3.6791 3.8673 3.8673 6.5347 6.5347 10.9387 10.9387 15.9016 15.9016 16.0926 16.0926 k = 0.4677-0.2701 0.3819 ( 2762 PWs) bands (ev): -95.6035 -95.6035 -5.5242 -5.5242 0.8337 0.8337 3.6690 3.6690 3.8571 3.8571 6.5152 6.5152 10.9259 10.9259 15.9222 15.9222 16.1135 16.1135 k = 0.4758-0.2747 0.3885 ( 2770 PWs) bands (ev): -95.6035 -95.6035 -5.5084 -5.5084 0.8082 0.8082 3.6612 3.6612 3.8491 3.8491 6.5001 6.5001 10.9160 10.9160 15.9384 15.9384 16.1300 16.1300 k = 0.4839-0.2794 0.3951 ( 2770 PWs) bands (ev): -95.6035 -95.6035 -5.4970 -5.4970 0.7898 0.7898 3.6556 3.6556 3.8435 3.8435 6.4893 6.4893 10.9089 10.9089 15.9500 15.9500 16.1419 16.1419 k = 0.4919-0.2840 0.4017 ( 2778 PWs) bands (ev): -95.6035 -95.6035 -5.4901 -5.4901 0.7788 0.7788 3.6522 3.6522 3.8401 3.8401 6.4829 6.4829 10.9047 10.9047 15.9571 15.9571 16.1490 16.1490 k = 0.5000-0.2887 0.4082 ( 2778 PWs) bands (ev): -95.6035 -95.6035 -5.4878 -5.4878 0.7751 0.7751 3.6511 3.6511 3.8389 3.8389 6.4807 6.4807 10.9032 10.9032 15.9594 15.9594 16.1514 16.1514 k = 0.5000-0.2887 0.4082 ( 2778 PWs) bands (ev): -95.6035 -95.6035 -5.4878 -5.4878 0.7751 0.7751 3.6511 3.6511 3.8389 3.8389 6.4807 6.4807 10.9032 10.9032 15.9594 15.9594 16.1514 16.1514 k = 0.5000-0.2794 0.4148 ( 2778 PWs) bands (ev): -95.6035 -95.6035 -5.4877 -5.4877 0.7763 0.7763 3.6477 3.6477 3.8353 3.8353 6.4877 6.4877 10.9094 10.9094 15.9532 15.9532 16.1455 16.1455 k = 0.5000-0.2701 0.4214 ( 2774 PWs) bands (ev): -95.6035 -95.6035 -5.4876 -5.4876 0.7801 0.7801 3.6376 3.6376 3.8243 3.8243 6.5087 6.5087 10.9278 10.9278 15.9318 15.9318 16.1310 16.1310 k = 0.5000-0.2607 0.4280 ( 2774 PWs) bands (ev): -95.6035 -95.6035 -5.4873 -5.4873 0.7863 0.7863 3.6211 3.6211 3.8065 3.8065 6.5431 6.5431 10.9584 10.9584 15.8880 15.8880 16.1161 16.1161 k = 0.5000-0.2514 0.4346 ( 2774 PWs) bands (ev): -95.6035 -95.6035 -5.4869 -5.4869 0.7950 0.7950 3.5984 3.5984 3.7820 3.7820 6.5906 6.5906 11.0009 11.0009 15.8168 15.8168 16.1078 16.1078 k = 0.5000-0.2421 0.4412 ( 2766 PWs) bands (ev): -95.6035 -95.6035 -5.4864 -5.4864 0.8062 0.8062 3.5700 3.5700 3.7515 3.7515 6.6502 6.6502 11.0552 11.0552 15.7190 15.7190 16.1073 16.1073 k = 0.5000-0.2328 0.4478 ( 2762 PWs) bands (ev): -95.6035 -95.6035 -5.4858 -5.4858 0.8198 0.8198 3.5364 3.5364 3.7156 3.7156 6.7213 6.7213 11.1208 11.1208 15.5985 15.5985 16.1131 16.1131 k = 0.5000-0.2235 0.4543 ( 2756 PWs) bands (ev): -95.6035 -95.6035 -5.4851 -5.4851 0.8359 0.8359 3.4982 3.4982 3.6748 3.6748 6.8029 6.8029 11.1974 11.1974 15.4595 15.4595 16.1235 16.1235 k = 0.5000-0.2142 0.4609 ( 2756 PWs) bands (ev): -95.6035 -95.6035 -5.4844 -5.4844 0.8545 0.8545 3.4560 3.4560 3.6300 3.6300 6.8943 6.8943 11.2847 11.2847 15.3050 15.3050 16.1377 16.1377 k = 0.5000-0.2049 0.4675 ( 2758 PWs) bands (ev): -95.6035 -95.6035 -5.4835 -5.4835 0.8755 0.8755 3.4101 3.4101 3.5818 3.5818 6.9946 6.9946 11.3821 11.3821 15.1379 15.1379 16.1550 16.1550 k = 0.5000-0.1956 0.4741 ( 2762 PWs) bands (ev): -95.6035 -95.6035 -5.4826 -5.4826 0.8990 0.8990 3.3610 3.3610 3.5310 3.5310 7.1031 7.1031 11.4892 11.4892 14.9603 14.9603 16.1751 16.1751 k = 0.5000-0.1862 0.4807 ( 2758 PWs) bands (ev): -95.6035 -95.6035 -5.4816 -5.4816 0.9248 0.9248 3.3089 3.3089 3.4785 3.4785 7.2191 7.2191 11.6056 11.6056 14.7741 14.7741 16.1979 16.1979 k = 0.5000-0.1769 0.4873 ( 2758 PWs) bands (ev): -95.6035 -95.6035 -5.4806 -5.4806 0.9531 0.9531 3.2538 3.2538 3.4251 3.4251 7.3420 7.3420 11.7307 11.7307 14.5810 14.5810 16.2232 16.2232 k = 0.5000-0.1676 0.4938 ( 2754 PWs) bands (ev): -95.6035 -95.6035 -5.4795 -5.4795 0.9837 0.9837 3.1960 3.1960 3.3718 3.3718 7.4713 7.4713 11.8642 11.8642 14.3821 14.3821 16.2508 16.2508 k = 0.5000-0.1583 0.5004 ( 2754 PWs) bands (ev): -95.6035 -95.6035 -5.4784 -5.4784 1.0167 1.0167 3.1352 3.1352 3.3195 3.3195 7.6065 7.6065 12.0056 12.0056 14.1788 14.1788 16.2808 16.2809 k = 0.5000-0.1490 0.5070 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -5.4773 -5.4773 1.0520 1.0520 3.0717 3.0717 3.2687 3.2687 7.7473 7.7473 12.1543 12.1543 13.9720 13.9720 16.3132 16.3132 k = 0.5000-0.1397 0.5136 ( 2760 PWs) bands (ev): -95.6035 -95.6035 -5.4761 -5.4761 1.0896 1.0896 3.0056 3.0056 3.2201 3.2201 7.8931 7.8931 12.3099 12.3099 13.7626 13.7626 16.3477 16.3477 k = 0.5000-0.1304 0.5202 ( 2764 PWs) bands (ev): -95.6035 -95.6035 -5.4750 -5.4750 1.1295 1.1295 2.9372 2.9372 3.1741 3.1741 8.0437 8.0437 12.4720 12.4720 13.5514 13.5514 16.3843 16.3843 k = 0.5000-0.1211 0.5268 ( 2760 PWs) bands (ev): -95.6035 -95.6035 -5.4739 -5.4739 1.1716 1.1716 2.8668 2.8668 3.1309 3.1309 8.1988 8.1988 12.6399 12.6399 13.3392 13.3392 16.4228 16.4228 k = 0.5000-0.1117 0.5334 ( 2760 PWs) bands (ev): -95.6035 -95.6035 -5.4728 -5.4728 1.2159 1.2159 2.7948 2.7948 3.0906 3.0906 8.3581 8.3581 12.8118 12.8118 13.1280 13.1280 16.4628 16.4628 k = 0.5000-0.1024 0.5399 ( 2756 PWs) bands (ev): -95.6035 -95.6035 -5.4718 -5.4718 1.2624 1.2624 2.7216 2.7216 3.0533 3.0533 8.5213 8.5213 12.8960 12.8960 13.0095 13.0095 16.5032 16.5032 k = 0.5000-0.0931 0.5465 ( 2756 PWs) bands (ev): -95.6035 -95.6035 -5.4708 -5.4708 1.3110 1.3110 2.6477 2.6477 3.0190 3.0190 8.6881 8.6881 12.6932 12.6932 13.1832 13.1832 16.5410 16.5410 k = 0.5000-0.0838 0.5531 ( 2754 PWs) bands (ev): -95.6035 -95.6035 -5.4699 -5.4699 1.3616 1.3616 2.5734 2.5734 2.9879 2.9879 8.8583 8.8583 12.4815 12.4815 13.3710 13.3710 16.5637 16.5637 k = 0.5000-0.0745 0.5597 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -5.4690 -5.4690 1.4142 1.4142 2.4989 2.4989 2.9598 2.9598 9.0316 9.0316 12.2701 12.2701 13.5636 13.5636 16.5291 16.5292 k = 0.5000-0.0652 0.5663 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -5.4682 -5.4682 1.4686 1.4686 2.4248 2.4248 2.9350 2.9350 9.2075 9.2075 12.0601 12.0601 13.7601 13.7601 16.4234 16.4234 k = 0.5000-0.0559 0.5729 ( 2748 PWs) bands (ev): -95.6035 -95.6035 -5.4675 -5.4675 1.5247 1.5247 2.3512 2.3512 2.9134 2.9134 9.3855 9.3855 11.8523 11.8523 13.9597 13.9597 16.2845 16.2845 k = 0.5000-0.0466 0.5794 ( 2748 PWs) bands (ev): -95.6035 -95.6035 -5.4669 -5.4669 1.5824 1.5824 2.2785 2.2785 2.8951 2.8951 9.5649 9.5649 11.6475 11.6475 14.1618 14.1618 16.1279 16.1279 k = 0.5000-0.0372 0.5860 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -5.4664 -5.4664 1.6412 1.6412 2.2072 2.2072 2.8800 2.8800 9.7443 9.7443 11.4473 11.4473 14.3657 14.3657 15.9582 15.9582 k = 0.5000-0.0279 0.5926 ( 2748 PWs) bands (ev): -95.6035 -95.6035 -5.4660 -5.4660 1.7005 1.7005 2.1381 2.1381 2.8683 2.8683 9.9209 9.9209 11.2544 11.2544 14.5706 14.5706 15.7781 15.7781 k = 0.5000-0.0186 0.5992 ( 2744 PWs) bands (ev): -95.6035 -95.6035 -5.4657 -5.4657 1.7585 1.7585 2.0730 2.0730 2.8599 2.8599 10.0883 10.0883 11.0754 11.0754 14.7752 14.7752 15.5903 15.5903 k = 0.5000-0.0093 0.6058 ( 2740 PWs) bands (ev): -95.6035 -95.6035 -5.4655 -5.4655 1.8098 1.8098 2.0175 2.0175 2.8548 2.8548 10.2279 10.2279 10.9287 10.9287 14.9762 14.9762 15.3989 15.3989 k = 0.5000 0.0000 0.6124 ( 2740 PWs) bands (ev): -95.6035 -95.6035 -5.4655 -5.4655 1.8347 1.8347 1.9912 1.9912 2.8531 2.8531 10.2899 10.2899 10.8644 10.8644 15.1274 15.1274 15.2509 15.2509 k = 0.5000 0.0000 0.6124 ( 2740 PWs) bands (ev): -95.6035 -95.6035 -5.4655 -5.4655 1.8347 1.8347 1.9912 1.9912 2.8531 2.8531 10.2899 10.2899 10.8644 10.8644 15.1274 15.1274 15.2509 15.2509 k = 0.4943 0.0098 0.6124 ( 2740 PWs) bands (ev): -95.6035 -95.6035 -5.4660 -5.4660 1.8211 1.8211 2.0025 2.0025 2.8594 2.8594 10.2564 10.2564 10.8974 10.8974 15.0352 15.0352 15.3440 15.3440 k = 0.4886 0.0197 0.6124 ( 2743 PWs) bands (ev): -95.6035 -95.6035 -5.4675 -5.4675 1.7909 1.7909 2.0248 2.0248 2.8794 2.8794 10.1702 10.1702 10.9821 10.9821 14.9046 14.9046 15.4778 15.4778 k = 0.4830 0.0295 0.6124 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -5.4697 -5.4697 1.7551 1.7551 2.0457 2.0457 2.9140 2.9140 10.0550 10.0550 11.0948 11.0948 14.7753 14.7753 15.6127 15.6127 k = 0.4773 0.0394 0.6124 ( 2753 PWs) bands (ev): -95.6035 -95.6035 -5.4727 -5.4727 1.7181 1.7181 2.0606 2.0606 2.9632 2.9632 9.9246 9.9246 11.2219 11.2219 14.6509 14.6509 15.7444 15.7444 k = 0.4716 0.0492 0.6124 ( 2755 PWs) bands (ev): -95.6035 -95.6035 -5.4762 -5.4762 1.6816 1.6816 2.0683 2.0683 3.0259 3.0259 9.7857 9.7857 11.3570 11.3570 14.5327 14.5327 15.8712 15.8712 k = 0.4659 0.0590 0.6124 ( 2755 PWs) bands (ev): -95.6035 -95.6035 -5.4802 -5.4802 1.6464 1.6464 2.0697 2.0697 3.1004 3.1004 9.6416 9.6416 11.4968 11.4968 14.4212 14.4212 15.9911 15.9911 k = 0.4602 0.0689 0.6124 ( 2757 PWs) bands (ev): -95.6035 -95.6035 -5.4845 -5.4845 1.6128 1.6128 2.0660 2.0660 3.1846 3.1846 9.4945 9.4945 11.6396 11.6396 14.3167 14.3167 16.1025 16.1025 k = 0.4545 0.0787 0.6124 ( 2757 PWs) bands (ev): -95.6035 -95.6035 -5.4891 -5.4891 1.5809 1.5809 2.0586 2.0586 3.2763 3.2763 9.3459 9.3459 11.7843 11.7843 14.2194 14.2194 16.2021 16.2021 k = 0.4489 0.0886 0.6124 ( 2757 PWs) bands (ev): -95.6035 -95.6035 -5.4938 -5.4938 1.5511 1.5511 2.0485 2.0485 3.3735 3.3735 9.1970 9.1970 11.9300 11.9300 14.1293 14.1293 16.2810 16.2810 k = 0.4432 0.0984 0.6124 ( 2757 PWs) bands (ev): -95.6035 -95.6035 -5.4985 -5.4985 1.5232 1.5232 2.0370 2.0370 3.4746 3.4746 9.0491 9.0491 12.0759 12.0759 14.0464 14.0464 16.2968 16.2968 k = 0.4375 0.1083 0.6124 ( 2755 PWs) bands (ev): -95.6035 -95.6035 -5.5032 -5.5032 1.4975 1.4975 2.0247 2.0247 3.5778 3.5778 8.9034 8.9034 12.2214 12.2214 13.9706 13.9706 16.2211 16.2211 k = 0.4318 0.1181 0.6124 ( 2757 PWs) bands (ev): -95.6035 -95.6035 -5.5078 -5.5078 1.4738 1.4738 2.0122 2.0122 3.6815 3.6815 8.7612 8.7612 12.3656 12.3656 13.9018 13.9018 16.1160 16.1160 k = 0.4261 0.1279 0.6124 ( 2753 PWs) bands (ev): -95.6035 -95.6035 -5.5121 -5.5121 1.4524 1.4524 1.9999 1.9999 3.7841 3.7841 8.6238 8.6238 12.5076 12.5076 13.8397 13.8397 16.0037 16.0037 k = 0.4205 0.1378 0.6124 ( 2751 PWs) bands (ev): -95.6035 -95.6035 -5.5162 -5.5162 1.4331 1.4331 1.9883 1.9883 3.8840 3.8840 8.4929 8.4929 12.6465 12.6465 13.7842 13.7842 15.8896 15.8896 k = 0.4148 0.1476 0.6124 ( 2753 PWs) bands (ev): -95.6035 -95.6035 -5.5199 -5.5199 1.4161 1.4161 1.9777 1.9777 3.9793 3.9793 8.3702 8.3702 12.7807 12.7807 13.7349 13.7349 15.7765 15.7765 k = 0.4091 0.1575 0.6124 ( 2749 PWs) bands (ev): -95.6035 -95.6035 -5.5233 -5.5233 1.4013 1.4013 1.9681 1.9681 4.0682 4.0682 8.2575 8.2575 12.9087 12.9087 13.6916 13.6916 15.6669 15.6669 k = 0.4034 0.1673 0.6124 ( 2755 PWs) bands (ev): -95.6035 -95.6035 -5.5262 -5.5262 1.3888 1.3888 1.9597 1.9597 4.1486 4.1486 8.1569 8.1569 13.0284 13.0284 13.6537 13.6537 15.5637 15.5637 k = 0.3977 0.1771 0.6124 ( 2751 PWs) bands (ev): -95.6035 -95.6035 -5.5286 -5.5286 1.3785 1.3785 1.9528 1.9528 4.2185 4.2185 8.0705 8.0705 13.1372 13.1372 13.6208 13.6208 15.4702 15.4702 k = 0.3920 0.1870 0.6124 ( 2759 PWs) bands (ev): -95.6035 -95.6035 -5.5305 -5.5305 1.3705 1.3705 1.9473 1.9473 4.2756 4.2756 8.0004 8.0004 13.2319 13.2319 13.5920 13.5920 15.3905 15.3905 k = 0.3864 0.1968 0.6124 ( 2757 PWs) bands (ev): -95.6035 -95.6035 -5.5319 -5.5319 1.3648 1.3648 1.9433 1.9433 4.3181 4.3181 7.9487 7.9487 13.3088 13.3088 13.5669 13.5669 15.3288 15.3288 k = 0.3807 0.2067 0.6124 ( 2768 PWs) bands (ev): -95.6035 -95.6035 -5.5328 -5.5328 1.3613 1.3613 1.9409 1.9409 4.3443 4.3443 7.9170 7.9170 13.3622 13.3622 13.5466 13.5466 15.2895 15.2895 k = 0.3750 0.2165 0.6124 ( 2768 PWs) bands (ev): -95.6035 -95.6035 -5.5330 -5.5330 1.3602 1.3602 1.9401 1.9401 4.3532 4.3532 7.9062 7.9062 13.3826 13.3826 13.5378 13.5378 15.2760 15.2760 k = 0.3750 0.2165 0.6124 ( 2768 PWs) bands (ev): -95.6035 -95.6035 -5.5330 -5.5330 1.3602 1.3602 1.9401 1.9401 4.3532 4.3532 7.9062 7.9062 13.3826 13.3826 13.5378 13.5378 15.2760 15.2760 k = 0.3693 0.2132 0.6031 ( 2768 PWs) bands (ev): -95.6035 -95.6035 -5.5440 -5.5440 1.4118 1.4118 1.8653 1.8653 4.4077 4.4077 7.9776 7.9776 13.2445 13.2445 13.6967 13.6967 15.2617 15.2617 k = 0.3636 0.2099 0.5938 ( 2760 PWs) bands (ev): -95.6035 -95.6035 -5.5566 -5.5566 1.4639 1.4639 1.7971 1.7971 4.4643 4.4643 8.0486 8.0486 13.0952 13.0952 13.8497 13.8497 15.2713 15.2713 k = 0.3580 0.2067 0.5845 ( 2760 PWs) bands (ev): -95.6035 -95.6035 -5.5708 -5.5708 1.5136 1.5136 1.7387 1.7387 4.5230 4.5230 8.1195 8.1195 12.9461 12.9461 13.9755 13.9755 15.3146 15.3146 k = 0.3523 0.2034 0.5753 ( 2762 PWs) bands (ev): -95.6035 -95.6035 -5.5868 -5.5868 1.5508 1.5508 1.7002 1.7002 4.5836 4.5836 8.1903 8.1903 12.7987 12.7987 14.0644 14.0644 15.4000 15.4000 k = 0.3466 0.2001 0.5660 ( 2766 PWs) bands (ev): -95.6035 -95.6035 -5.6046 -5.6046 1.5518 1.5518 1.7057 1.7057 4.6461 4.6461 8.2612 8.2612 12.6533 12.6533 14.1134 14.1134 15.5299 15.5299 k = 0.3409 0.1968 0.5567 ( 2766 PWs) bands (ev): -95.6035 -95.6035 -5.6244 -5.6244 1.5217 1.5217 1.7501 1.7501 4.7104 4.7104 8.3322 8.3322 12.5104 12.5104 14.1269 14.1269 15.6995 15.6995 k = 0.3352 0.1935 0.5474 ( 2766 PWs) bands (ev): -95.6035 -95.6035 -5.6460 -5.6460 1.4848 1.4848 1.8092 1.8092 4.7765 4.7765 8.4036 8.4036 12.3701 12.3701 14.1132 14.1132 15.9004 15.9004 k = 0.3295 0.1903 0.5381 ( 2750 PWs) bands (ev): -95.6035 -95.6035 -5.6696 -5.6696 1.4499 1.4499 1.8744 1.8744 4.8442 4.8442 8.4754 8.4754 12.2327 12.2327 14.0803 14.0803 16.0936 16.0936 k = 0.3239 0.1870 0.5289 ( 2748 PWs) bands (ev): -95.6035 -95.6035 -5.6953 -5.6953 1.4195 1.4195 1.9432 1.9432 4.9134 4.9134 8.5476 8.5476 12.0985 12.0985 14.0339 14.0339 16.0007 16.0007 k = 0.3182 0.1837 0.5196 ( 2748 PWs) bands (ev): -95.6035 -95.6035 -5.7230 -5.7230 1.3945 1.3945 2.0148 2.0148 4.9839 4.9839 8.6204 8.6204 11.9675 11.9675 13.9785 13.9785 15.9036 15.9036 k = 0.3125 0.1804 0.5103 ( 2748 PWs) bands (ev): -95.6035 -95.6035 -5.7526 -5.7526 1.3753 1.3753 2.0888 2.0888 5.0558 5.0558 8.6937 8.6937 11.8401 11.8401 13.9167 13.9167 15.8064 15.8064 k = 0.3068 0.1771 0.5010 ( 2746 PWs) bands (ev): -95.6035 -95.6035 -5.7843 -5.7843 1.3621 1.3621 2.1650 2.1650 5.1287 5.1287 8.7678 8.7678 11.7164 11.7164 13.8504 13.8504 15.7093 15.7093 k = 0.3011 0.1739 0.4918 ( 2750 PWs) bands (ev): -95.6035 -95.6035 -5.8179 -5.8179 1.3551 1.3551 2.2431 2.2431 5.2026 5.2026 8.8425 8.8425 11.5966 11.5966 13.7809 13.7809 15.6126 15.6126 k = 0.2955 0.1706 0.4825 ( 2750 PWs) bands (ev): -95.6035 -95.6035 -5.8534 -5.8534 1.3542 1.3542 2.3232 2.3232 5.2772 5.2772 8.9180 8.9180 11.4810 11.4810 13.7092 13.7092 15.5164 15.5164 k = 0.2898 0.1673 0.4732 ( 2744 PWs) bands (ev): -95.6035 -95.6035 -5.8908 -5.8908 1.3595 1.3595 2.4052 2.4052 5.3524 5.3524 8.9943 8.9943 11.3699 11.3699 13.6359 13.6359 15.4211 15.4211 k = 0.2841 0.1640 0.4639 ( 2744 PWs) bands (ev): -95.6035 -95.6035 -5.9299 -5.9299 1.3709 1.3709 2.4888 2.4888 5.4280 5.4280 9.0713 9.0713 11.2635 11.2635 13.5615 13.5615 15.3268 15.3268 k = 0.2784 0.1607 0.4546 ( 2748 PWs) bands (ev): -95.6035 -95.6035 -5.9707 -5.9707 1.3884 1.3884 2.5742 2.5742 5.5036 5.5036 9.1490 9.1490 11.1620 11.1620 13.4865 13.4865 15.2337 15.2337 k = 0.2727 0.1575 0.4454 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -6.0130 -6.0130 1.4120 1.4120 2.6611 2.6611 5.5790 5.5790 9.2275 9.2275 11.0658 11.0658 13.4112 13.4112 15.1420 15.1420 k = 0.2670 0.1542 0.4361 ( 2748 PWs) bands (ev): -95.6035 -95.6035 -6.0568 -6.0568 1.4416 1.4416 2.7495 2.7495 5.6540 5.6540 9.3067 9.3067 10.9751 10.9751 13.3358 13.3358 15.0518 15.0518 k = 0.2614 0.1509 0.4268 ( 2750 PWs) bands (ev): -95.6035 -95.6035 -6.1018 -6.1018 1.4770 1.4770 2.8393 2.8393 5.7282 5.7282 9.3866 9.3866 10.8904 10.8904 13.2606 13.2606 14.9634 14.9634 k = 0.2557 0.1476 0.4175 ( 2750 PWs) bands (ev): -95.6035 -95.6035 -6.1481 -6.1481 1.5181 1.5181 2.9305 2.9305 5.8013 5.8013 9.4670 9.4670 10.8120 10.8120 13.1857 13.1857 14.8770 14.8770 k = 0.2500 0.1443 0.4082 ( 2754 PWs) bands (ev): -95.6035 -95.6035 -6.1955 -6.1955 1.5649 1.5649 3.0230 3.0230 5.8728 5.8728 9.5480 9.5480 10.7403 10.7403 13.1115 13.1115 14.7926 14.7926 k = 0.2443 0.1411 0.3990 ( 2746 PWs) bands (ev): -95.6035 -95.6035 -6.2438 -6.2438 1.6172 1.6172 3.1166 3.1166 5.9425 5.9425 9.6294 9.6294 10.6756 10.6756 13.0381 13.0381 14.7104 14.7104 k = 0.2386 0.1378 0.3897 ( 2746 PWs) bands (ev): -95.6035 -95.6035 -6.2928 -6.2928 1.6748 1.6748 3.2113 3.2113 6.0098 6.0098 9.7110 9.7110 10.6184 10.6184 12.9656 12.9656 14.6307 14.6307 k = 0.2330 0.1345 0.3804 ( 2746 PWs) bands (ev): -95.6035 -95.6035 -6.3425 -6.3425 1.7376 1.7376 3.3070 3.3070 6.0744 6.0744 9.7927 9.7927 10.5692 10.5692 12.8944 12.8944 14.5535 14.5535 k = 0.2273 0.1312 0.3711 ( 2750 PWs) bands (ev): -95.6035 -95.6035 -6.3928 -6.3928 1.8056 1.8056 3.4035 3.4035 6.1358 6.1358 9.8743 9.8743 10.5282 10.5282 12.8246 12.8246 14.4790 14.4790 k = 0.2216 0.1279 0.3619 ( 2748 PWs) bands (ev): -95.6035 -95.6035 -6.4434 -6.4434 1.8784 1.8784 3.5008 3.5008 6.1936 6.1936 9.9555 9.9555 10.4961 10.4961 12.7565 12.7565 14.4074 14.4074 k = 0.2159 0.1247 0.3526 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -6.4942 -6.4942 1.9560 1.9560 3.5988 3.5988 6.2474 6.2474 10.0359 10.0359 10.4731 10.4731 12.6905 12.6905 14.3387 14.3387 k = 0.2102 0.1214 0.3433 ( 2756 PWs) bands (ev): -95.6035 -95.6035 -6.5452 -6.5452 2.0383 2.0383 3.6972 3.6972 6.2969 6.2969 10.1152 10.1152 10.4597 10.4597 12.6268 12.6268 14.2732 14.2732 k = 0.2045 0.1181 0.3340 ( 2756 PWs) bands (ev): -95.6035 -95.6035 -6.5961 -6.5961 2.1250 2.1250 3.7960 3.7960 6.3417 6.3417 10.1928 10.1928 10.4561 10.4561 12.5660 12.5660 14.2109 14.2109 k = 0.1989 0.1148 0.3247 ( 2764 PWs) bands (ev): -95.6035 -95.6035 -6.6469 -6.6469 2.2160 2.2160 3.8951 3.8951 6.3815 6.3815 10.2682 10.2682 10.4626 10.4626 12.5087 12.5087 14.1520 14.1520 k = 0.1932 0.1115 0.3155 ( 2760 PWs) bands (ev): -95.6035 -95.6035 -6.6974 -6.6974 2.3113 2.3113 3.9943 3.9943 6.4162 6.4162 10.3406 10.3406 10.4794 10.4794 12.4554 12.4554 14.0966 14.0966 k = 0.1875 0.1083 0.3062 ( 2760 PWs) bands (ev): -95.6035 -95.6035 -6.7476 -6.7476 2.4105 2.4105 4.0934 4.0934 6.4456 6.4456 10.4090 10.4090 10.5064 10.5064 12.4071 12.4071 14.0448 14.0448 k = 0.1818 0.1050 0.2969 ( 2764 PWs) bands (ev): -95.6035 -95.6035 -6.7972 -6.7972 2.5135 2.5135 4.1923 4.1923 6.4699 6.4699 10.4724 10.4724 10.5438 10.5438 12.3646 12.3646 13.9967 13.9967 k = 0.1761 0.1017 0.2876 ( 2768 PWs) bands (ev): -95.6035 -95.6035 -6.8463 -6.8463 2.6203 2.6203 4.2908 4.2908 6.4889 6.4889 10.5295 10.5295 10.5913 10.5913 12.3292 12.3292 13.9525 13.9525 k = 0.1705 0.0984 0.2784 ( 2754 PWs) bands (ev): -95.6035 -95.6035 -6.8946 -6.8946 2.7306 2.7306 4.3888 4.3888 6.5031 6.5031 10.5789 10.5789 10.6488 10.6488 12.3021 12.3021 13.9122 13.9122 k = 0.1648 0.0951 0.2691 ( 2754 PWs) bands (ev): -95.6035 -95.6035 -6.9422 -6.9422 2.8442 2.8442 4.4860 4.4860 6.5125 6.5125 10.6192 10.6192 10.7158 10.7158 12.2845 12.2845 13.8760 13.8760 k = 0.1591 0.0919 0.2598 ( 2758 PWs) bands (ev): -95.6035 -95.6035 -6.9889 -6.9889 2.9610 2.9610 4.5824 4.5824 6.5176 6.5176 10.6490 10.6490 10.7922 10.7922 12.2778 12.2778 13.8439 13.8439 k = 0.1534 0.0886 0.2505 ( 2758 PWs) bands (ev): -95.6035 -95.6035 -7.0346 -7.0346 3.0809 3.0809 4.6776 4.6776 6.5186 6.5186 10.6671 10.6671 10.8774 10.8774 12.2827 12.2827 13.8160 13.8160 k = 0.1477 0.0853 0.2412 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -7.0792 -7.0792 3.2036 3.2036 4.7715 4.7715 6.5161 6.5161 10.6729 10.6729 10.9709 10.9709 12.2999 12.2999 13.7924 13.7924 k = 0.1420 0.0820 0.2320 ( 2756 PWs) bands (ev): -95.6035 -95.6035 -7.1227 -7.1227 3.3290 3.3290 4.8640 4.8640 6.5104 6.5104 10.6661 10.6661 11.0724 11.0724 12.3293 12.3293 13.7731 13.7731 k = 0.1364 0.0787 0.2227 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -7.1650 -7.1650 3.4569 3.4569 4.9547 4.9547 6.5019 6.5019 10.6472 10.6472 11.1811 11.1811 12.3703 12.3703 13.7581 13.7581 k = 0.1307 0.0754 0.2134 ( 2748 PWs) bands (ev): -95.6035 -95.6035 -7.2061 -7.2061 3.5870 3.5870 5.0436 5.0436 6.4912 6.4912 10.6169 10.6169 11.2966 11.2966 12.4218 12.4218 13.7475 13.7475 k = 0.1250 0.0722 0.2041 ( 2748 PWs) bands (ev): -95.6035 -95.6035 -7.2458 -7.2458 3.7191 3.7191 5.1303 5.1303 6.4786 6.4786 10.5761 10.5761 11.4184 11.4184 12.4828 12.4828 13.7412 13.7412 k = 0.1193 0.0689 0.1948 ( 2748 PWs) bands (ev): -95.6035 -95.6035 -7.2841 -7.2841 3.8530 3.8530 5.2147 5.2147 6.4645 6.4645 10.5261 10.5261 11.5459 11.5459 12.5517 12.5517 13.7392 13.7392 k = 0.1136 0.0656 0.1856 ( 2751 PWs) bands (ev): -95.6035 -95.6035 -7.3210 -7.3210 3.9885 3.9885 5.2966 5.2966 6.4494 6.4494 10.4679 10.4679 11.6785 11.6785 12.6272 12.6272 13.7413 13.7413 k = 0.1080 0.0623 0.1763 ( 2751 PWs) bands (ev): -95.6035 -95.6035 -7.3564 -7.3564 4.1252 4.1252 5.3757 5.3757 6.4335 6.4335 10.4025 10.4025 11.8158 11.8158 12.7082 12.7082 13.7476 13.7476 k = 0.1023 0.0590 0.1670 ( 2751 PWs) bands (ev): -95.6035 -95.6035 -7.3902 -7.3902 4.2627 4.2627 5.4519 5.4519 6.4174 6.4174 10.3308 10.3308 11.9570 11.9570 12.7935 12.7935 13.7577 13.7577 k = 0.0966 0.0558 0.1577 ( 2749 PWs) bands (ev): -95.6035 -95.6035 -7.4224 -7.4224 4.4008 4.4008 5.5250 5.5250 6.4012 6.4012 10.2536 10.2536 12.1018 12.1018 12.8820 12.8820 13.7715 13.7715 k = 0.0909 0.0525 0.1485 ( 2741 PWs) bands (ev): -95.6035 -95.6035 -7.4530 -7.4530 4.5389 4.5389 5.5947 5.5947 6.3853 6.3853 10.1716 10.1716 12.2493 12.2493 12.9730 12.9730 13.7886 13.7886 k = 0.0852 0.0492 0.1392 ( 2745 PWs) bands (ev): -95.6035 -95.6035 -7.4819 -7.4819 4.6767 4.6767 5.6611 5.6611 6.3700 6.3700 10.0854 10.0854 12.3990 12.3990 13.0655 13.0655 13.8088 13.8088 k = 0.0795 0.0459 0.1299 ( 2741 PWs) bands (ev): -95.6035 -95.6035 -7.5091 -7.5091 4.8133 4.8133 5.7238 5.7238 6.3557 6.3557 9.9958 9.9958 12.5502 12.5502 13.1589 13.1589 13.8316 13.8316 k = 0.0739 0.0426 0.1206 ( 2737 PWs) bands (ev): -95.6035 -95.6035 -7.5346 -7.5346 4.9483 4.9483 5.7829 5.7829 6.3425 6.3425 9.9034 9.9034 12.7021 12.7021 13.2524 13.2524 13.8565 13.8565 k = 0.0682 0.0394 0.1113 ( 2733 PWs) bands (ev): -95.6035 -95.6035 -7.5583 -7.5583 5.0805 5.0805 5.8383 5.8383 6.3309 6.3309 9.8090 9.8090 12.8537 12.8537 13.3453 13.3453 13.8831 13.8831 k = 0.0625 0.0361 0.1021 ( 2737 PWs) bands (ev): -95.6035 -95.6035 -7.5802 -7.5802 5.2090 5.2090 5.8902 5.8902 6.3210 6.3210 9.7132 9.7132 13.0040 13.0040 13.4371 13.4371 13.9106 13.9106 k = 0.0568 0.0328 0.0928 ( 2729 PWs) bands (ev): -95.6035 -95.6035 -7.6003 -7.6003 5.3323 5.3323 5.9389 5.9389 6.3131 6.3131 9.6172 9.6172 13.1517 13.1517 13.5269 13.5269 13.9385 13.9385 k = 0.0511 0.0295 0.0835 ( 2733 PWs) bands (ev): -95.6035 -95.6035 -7.6185 -7.6185 5.4485 5.4485 5.9850 5.9850 6.3073 6.3073 9.5219 9.5219 13.2954 13.2954 13.6142 13.6142 13.9662 13.9662 k = 0.0455 0.0262 0.0742 ( 2735 PWs) bands (ev): -95.6035 -95.6035 -7.6348 -7.6348 5.5555 5.5555 6.0294 6.0294 6.3039 6.3039 9.4286 9.4286 13.4332 13.4332 13.6982 13.6982 13.9931 13.9931 k = 0.0398 0.0230 0.0649 ( 2735 PWs) bands (ev): -95.6035 -95.6035 -7.6493 -7.6493 5.6504 5.6504 6.0734 6.0734 6.3026 6.3026 9.3389 9.3389 13.5629 13.5629 13.7783 13.7783 14.0186 14.0186 k = 0.0341 0.0197 0.0557 ( 2735 PWs) bands (ev): -95.6035 -95.6035 -7.6619 -7.6619 5.7307 5.7307 6.1185 6.1185 6.3033 6.3033 9.2545 9.2545 13.6817 13.6817 13.8539 13.8539 14.0425 14.0425 k = 0.0284 0.0164 0.0464 ( 2735 PWs) bands (ev): -95.6035 -95.6035 -7.6725 -7.6725 5.7943 5.7943 6.1649 6.1649 6.3055 6.3055 9.1773 9.1773 13.7861 13.7861 13.9245 13.9245 14.0645 14.0645 k = 0.0227 0.0131 0.0371 ( 2735 PWs) bands (ev): -95.6035 -95.6035 -7.6813 -7.6813 5.8415 5.8415 6.2109 6.2109 6.3085 6.3085 9.1096 9.1096 13.8719 13.8719 13.9896 13.9896 14.0848 14.0848 k = 0.0170 0.0098 0.0278 ( 2733 PWs) bands (ev): -95.6035 -95.6035 -7.6881 -7.6881 5.8741 5.8741 6.2532 6.2532 6.3117 6.3117 9.0536 9.0536 13.9361 13.9361 14.0475 14.0475 14.1033 14.1033 k = 0.0114 0.0066 0.0186 ( 2733 PWs) bands (ev): -95.6035 -95.6035 -7.6930 -7.6930 5.8951 5.8951 6.2872 6.2872 6.3144 6.3144 9.0117 9.0117 13.9786 13.9786 14.0941 14.0941 14.1194 14.1194 k = 0.0057 0.0033 0.0093 ( 2733 PWs) bands (ev): -95.6035 -95.6035 -7.6959 -7.6959 5.9066 5.9066 6.3093 6.3093 6.3163 6.3163 8.9857 8.9857 14.0021 14.0021 14.1245 14.1245 14.1308 14.1308 k = 0.0000 0.0000 0.0000 ( 2733 PWs) bands (ev): -95.6035 -95.6035 -7.6968 -7.6968 5.9103 5.9103 6.3170 6.3170 6.3170 6.3170 8.9768 8.9768 14.0094 14.0094 14.1350 14.1350 14.1350 14.1350 k = 0.0000 0.0000 0.0000 ( 2733 PWs) bands (ev): -95.6035 -95.6035 -7.6968 -7.6968 5.9103 5.9103 6.3170 6.3170 6.3170 6.3170 8.9768 8.9768 14.0094 14.0094 14.1350 14.1350 14.1350 14.1350 k = 0.0093 0.0053 0.0038 ( 2733 PWs) bands (ev): -95.6035 -95.6035 -7.6959 -7.6959 5.9066 5.9066 6.3090 6.3090 6.3167 6.3167 8.9856 8.9856 14.0022 14.0022 14.1261 14.1261 14.1291 14.1291 k = 0.0185 0.0107 0.0076 ( 2733 PWs) bands (ev): -95.6035 -95.6035 -7.6930 -7.6930 5.8949 5.8949 6.2861 6.2861 6.3160 6.3160 9.0115 9.0115 13.9804 13.9804 14.0997 14.0997 14.1121 14.1121 k = 0.0278 0.0160 0.0113 ( 2733 PWs) bands (ev): -95.6035 -95.6035 -7.6881 -7.6881 5.8732 5.8732 6.2518 6.2518 6.3147 6.3147 9.0529 9.0529 13.9441 13.9441 14.0569 14.0569 14.0858 14.0858 k = 0.0370 0.0214 0.0151 ( 2734 PWs) bands (ev): -95.6035 -95.6035 -7.6813 -7.6813 5.8380 5.8380 6.2116 6.2116 6.3130 6.3130 9.1078 9.1078 13.8936 13.8936 13.9994 13.9994 14.0525 14.0525 k = 0.0463 0.0267 0.0189 ( 2734 PWs) bands (ev): -95.6035 -95.6035 -7.6726 -7.6726 5.7855 5.7855 6.1717 6.1717 6.3108 6.3108 9.1736 9.1736 13.8298 13.8298 13.9289 13.9289 14.0142 14.0142 k = 0.0556 0.0321 0.0227 ( 2734 PWs) bands (ev): -95.6035 -95.6035 -7.6620 -7.6620 5.7130 5.7130 6.1370 6.1370 6.3081 6.3081 9.2478 9.2478 13.7541 13.7541 13.8472 13.8472 13.9729 13.9729 k = 0.0648 0.0374 0.0265 ( 2734 PWs) bands (ev): -95.6035 -95.6035 -7.6495 -7.6495 5.6210 5.6210 6.1095 6.1095 6.3051 6.3051 9.3277 9.3277 13.6682 13.6682 13.7562 13.7562 13.9299 13.9299 k = 0.0741 0.0428 0.0302 ( 2734 PWs) bands (ev): -95.6035 -95.6035 -7.6351 -7.6351 5.5124 5.5124 6.0884 6.0884 6.3016 6.3016 9.4110 9.4110 13.5739 13.5739 13.6574 13.6574 13.8867 13.8867 k = 0.0833 0.0481 0.0340 ( 2731 PWs) bands (ev): -95.6035 -95.6035 -7.6189 -7.6189 5.3906 5.3906 6.0719 6.0719 6.2978 6.2978 9.4958 9.4958 13.4727 13.4727 13.5523 13.5523 13.8443 13.8443 k = 0.0926 0.0535 0.0378 ( 2734 PWs) bands (ev): -95.6035 -95.6035 -7.6007 -7.6007 5.2586 5.2586 6.0586 6.0586 6.2937 6.2937 9.5800 9.5800 13.3660 13.3660 13.4420 13.4420 13.8038 13.8038 k = 0.1019 0.0588 0.0416 ( 2737 PWs) bands (ev): -95.6035 -95.6035 -7.5808 -7.5808 5.1187 5.1187 6.0475 6.0475 6.2893 6.2893 9.6622 9.6622 13.2550 13.2550 13.3278 13.3278 13.7664 13.7664 k = 0.1111 0.0642 0.0454 ( 2737 PWs) bands (ev): -95.6035 -95.6035 -7.5591 -7.5591 4.9728 4.9728 6.0378 6.0378 6.2847 6.2847 9.7408 9.7408 13.1408 13.1408 13.2106 13.2106 13.7329 13.7329 k = 0.1204 0.0695 0.0491 ( 2743 PWs) bands (ev): -95.6035 -95.6035 -7.5355 -7.5355 4.8223 4.8223 6.0290 6.0290 6.2799 6.2799 9.8147 9.8147 13.0242 13.0242 13.0912 13.0912 13.7040 13.7040 k = 0.1296 0.0748 0.0529 ( 2749 PWs) bands (ev): -95.6035 -95.6035 -7.5103 -7.5103 4.6681 4.6681 6.0210 6.0210 6.2749 6.2749 9.8827 9.8827 12.9059 12.9059 12.9703 12.9703 13.6804 13.6804 k = 0.1389 0.0802 0.0567 ( 2746 PWs) bands (ev): -95.6035 -95.6035 -7.4833 -7.4833 4.5113 4.5113 6.0134 6.0134 6.2699 6.2699 9.9440 9.9440 12.7866 12.7866 12.8485 12.8485 13.6625 13.6625 k = 0.1481 0.0855 0.0605 ( 2746 PWs) bands (ev): -95.6035 -95.6035 -7.4547 -7.4547 4.3526 4.3526 6.0062 6.0062 6.2648 6.2648 9.9981 9.9981 12.6668 12.6668 12.7264 12.7264 13.6505 13.6505 k = 0.1574 0.0909 0.0643 ( 2746 PWs) bands (ev): -95.6035 -95.6035 -7.4244 -7.4244 4.1924 4.1924 5.9994 5.9994 6.2597 6.2597 10.0444 10.0444 12.5471 12.5471 12.6043 12.6043 13.6444 13.6444 k = 0.1667 0.0962 0.0680 ( 2740 PWs) bands (ev): -95.6035 -95.6035 -7.3926 -7.3926 4.0315 4.0315 5.9928 5.9928 6.2546 6.2546 10.0826 10.0826 12.4277 12.4277 12.4827 12.4827 13.6439 13.6439 k = 0.1759 0.1016 0.0718 ( 2746 PWs) bands (ev): -95.6035 -95.6035 -7.3592 -7.3592 3.8701 3.8701 5.9865 5.9865 6.2496 6.2496 10.1129 10.1129 12.3091 12.3091 12.3620 12.3620 13.6486 13.6486 k = 0.1852 0.1069 0.0756 ( 2746 PWs) bands (ev): -95.6035 -95.6035 -7.3244 -7.3244 3.7087 3.7087 5.9804 5.9804 6.2448 6.2448 10.1353 10.1353 12.1916 12.1916 12.2423 12.2423 13.6579 13.6579 k = 0.1944 0.1123 0.0794 ( 2746 PWs) bands (ev): -95.6035 -95.6035 -7.2881 -7.2881 3.5477 3.5477 5.9747 5.9747 6.2401 6.2401 10.1502 10.1502 12.0754 12.0754 12.1241 12.1241 13.6710 13.6710 k = 0.2037 0.1176 0.0832 ( 2755 PWs) bands (ev): -95.6035 -95.6035 -7.2505 -7.2505 3.3873 3.3873 5.9692 5.9692 6.2356 6.2356 10.1581 10.1581 11.9607 11.9607 12.0074 12.0074 13.6870 13.6870 k = 0.2130 0.1230 0.0869 ( 2755 PWs) bands (ev): -95.6035 -95.6035 -7.2116 -7.2116 3.2279 3.2279 5.9640 5.9640 6.2313 6.2313 10.1594 10.1594 11.8479 11.8479 11.8926 11.8926 13.7051 13.7051 k = 0.2222 0.1283 0.0907 ( 2755 PWs) bands (ev): -95.6035 -95.6035 -7.1715 -7.1715 3.0698 3.0698 5.9591 5.9591 6.2274 6.2274 10.1550 10.1550 11.7370 11.7370 11.7798 11.7798 13.7245 13.7245 k = 0.2315 0.1336 0.0945 ( 2755 PWs) bands (ev): -95.6035 -95.6035 -7.1303 -7.1303 2.9133 2.9133 5.9545 5.9545 6.2237 6.2237 10.1453 10.1453 11.6283 11.6283 11.6691 11.6691 13.7443 13.7443 k = 0.2407 0.1390 0.0983 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -7.0881 -7.0881 2.7585 2.7585 5.9502 5.9502 6.2203 6.2203 10.1312 10.1312 11.5219 11.5219 11.5608 11.5608 13.7640 13.7640 k = 0.2500 0.1443 0.1021 ( 2746 PWs) bands (ev): -95.6035 -95.6035 -7.0449 -7.0449 2.6057 2.6057 5.9463 5.9463 6.2173 6.2173 10.1133 10.1133 11.4180 11.4180 11.4550 11.4550 13.7830 13.7830 k = 0.2593 0.1497 0.1058 ( 2758 PWs) bands (ev): -95.6035 -95.6035 -7.0009 -7.0009 2.4552 2.4552 5.9427 5.9427 6.2146 6.2146 10.0922 10.0922 11.3167 11.3167 11.3517 11.3517 13.8008 13.8008 k = 0.2685 0.1550 0.1096 ( 2758 PWs) bands (ev): -95.6035 -95.6035 -6.9562 -6.9562 2.3072 2.3072 5.9395 5.9395 6.2123 6.2123 10.0685 10.0685 11.2180 11.2180 11.2512 11.2512 13.8172 13.8172 k = 0.2778 0.1604 0.1134 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -6.9109 -6.9109 2.1619 2.1619 5.9366 5.9366 6.2104 6.2104 10.0428 10.0428 11.1222 11.1222 11.1536 11.1536 13.8321 13.8321 k = 0.2870 0.1657 0.1172 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -6.8651 -6.8651 2.0196 2.0196 5.9341 5.9341 6.2089 6.2089 10.0156 10.0156 11.0294 11.0294 11.0588 11.0588 13.8454 13.8454 k = 0.2963 0.1711 0.1210 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -6.8190 -6.8190 1.8806 1.8806 5.9320 5.9320 6.2077 6.2077 9.9873 9.9873 10.9396 10.9396 10.9672 10.9672 13.8570 13.8570 k = 0.3056 0.1764 0.1247 ( 2770 PWs) bands (ev): -95.6035 -95.6035 -6.7727 -6.7727 1.7450 1.7450 5.9302 5.9302 6.2069 6.2069 9.9583 9.9583 10.8530 10.8530 10.8787 10.8787 13.8671 13.8671 k = 0.3148 0.1818 0.1285 ( 2773 PWs) bands (ev): -95.6035 -95.6035 -6.7265 -6.7265 1.6130 1.6130 5.9288 5.9288 6.2065 6.2065 9.9290 9.9290 10.7696 10.7696 10.7936 10.7936 13.8758 13.8758 k = 0.3241 0.1871 0.1323 ( 2773 PWs) bands (ev): -95.6035 -95.6035 -6.6804 -6.6804 1.4850 1.4850 5.9277 5.9277 6.2064 6.2064 9.8997 9.8997 10.6896 10.6896 10.7117 10.7117 13.8831 13.8831 k = 0.3333 0.1925 0.1361 ( 2761 PWs) bands (ev): -95.6035 -95.6035 -6.6346 -6.6346 1.3612 1.3612 5.9269 5.9269 6.2067 6.2067 9.8707 9.8707 10.6130 10.6130 10.6334 10.6334 13.8892 13.8892 k = 0.3426 0.1978 0.1399 ( 2773 PWs) bands (ev): -95.6035 -95.6035 -6.5894 -6.5894 1.2419 1.2419 5.9264 5.9264 6.2072 6.2072 9.8422 9.8422 10.5399 10.5399 10.5586 10.5586 13.8942 13.8942 k = 0.3519 0.2031 0.1436 ( 2773 PWs) bands (ev): -95.6035 -95.6035 -6.5449 -6.5449 1.1272 1.1272 5.9262 5.9262 6.2080 6.2080 9.8144 9.8144 10.4705 10.4705 10.4874 10.4874 13.8983 13.8983 k = 0.3611 0.2085 0.1474 ( 2770 PWs) bands (ev): -95.6035 -95.6035 -6.5014 -6.5014 1.0175 1.0175 5.9262 5.9262 6.2091 6.2091 9.7876 9.7876 10.4048 10.4048 10.4201 10.4201 13.9015 13.9015 k = 0.3704 0.2138 0.1512 ( 2764 PWs) bands (ev): -95.6035 -95.6035 -6.4591 -6.4591 0.9131 0.9131 5.9264 5.9264 6.2103 6.2103 9.7619 9.7619 10.3428 10.3428 10.3565 10.3565 13.9041 13.9041 k = 0.3796 0.2192 0.1550 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -6.4182 -6.4182 0.8142 0.8142 5.9269 5.9269 6.2118 6.2118 9.7375 9.7375 10.2848 10.2848 10.2969 10.2969 13.9060 13.9060 k = 0.3889 0.2245 0.1588 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -6.3790 -6.3790 0.7212 0.7212 5.9274 5.9274 6.2133 6.2133 9.7144 9.7144 10.2306 10.2306 10.2413 10.2413 13.9074 13.9074 k = 0.3981 0.2299 0.1625 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -6.3417 -6.3417 0.6342 0.6342 5.9281 5.9281 6.2150 6.2150 9.6929 9.6929 10.1805 10.1805 10.1897 10.1897 13.9083 13.9083 k = 0.4074 0.2352 0.1663 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -6.3066 -6.3066 0.5536 0.5536 5.9289 5.9289 6.2166 6.2166 9.6729 9.6729 10.1345 10.1345 10.1424 10.1424 13.9090 13.9090 k = 0.4167 0.2406 0.1701 ( 2761 PWs) bands (ev): -95.6035 -95.6035 -6.2739 -6.2739 0.4796 0.4796 5.9297 5.9297 6.2183 6.2183 9.6546 9.6546 10.0926 10.0926 10.0993 10.0993 13.9093 13.9093 k = 0.4259 0.2459 0.1739 ( 2764 PWs) bands (ev): -95.6035 -95.6035 -6.2438 -6.2438 0.4126 0.4126 5.9306 5.9306 6.2200 6.2200 9.6380 9.6380 10.0550 10.0550 10.0605 10.0605 13.9095 13.9095 k = 0.4352 0.2513 0.1777 ( 2770 PWs) bands (ev): -95.6035 -95.6035 -6.2166 -6.2166 0.3527 0.3527 5.9314 5.9314 6.2215 6.2215 9.6233 9.6233 10.0216 10.0216 10.0261 10.0261 13.9095 13.9095 k = 0.4444 0.2566 0.1814 ( 2770 PWs) bands (ev): -95.6035 -95.6035 -6.1925 -6.1925 0.3003 0.3003 5.9322 5.9322 6.2230 6.2230 9.6104 9.6104 9.9926 9.9926 9.9961 9.9961 13.9095 13.9095 k = 0.4537 0.2619 0.1852 ( 2770 PWs) bands (ev): -95.6035 -95.6035 -6.1718 -6.1718 0.2555 0.2555 5.9329 5.9329 6.2243 6.2243 9.5995 9.5995 9.9680 9.9680 9.9707 9.9707 13.9093 13.9093 k = 0.4630 0.2673 0.1890 ( 2776 PWs) bands (ev): -95.6035 -95.6035 -6.1545 -6.1545 0.2186 0.2186 5.9335 5.9335 6.2254 6.2254 9.5904 9.5904 9.9477 9.9477 9.9498 9.9498 13.9092 13.9092 k = 0.4722 0.2726 0.1928 ( 2776 PWs) bands (ev): -95.6035 -95.6035 -6.1409 -6.1409 0.1897 0.1897 5.9340 5.9340 6.2263 6.2263 9.5834 9.5834 9.9320 9.9320 9.9335 9.9335 13.9090 13.9090 k = 0.4815 0.2780 0.1966 ( 2776 PWs) bands (ev): -95.6035 -95.6035 -6.1311 -6.1311 0.1690 0.1690 5.9344 5.9344 6.2269 6.2269 9.5783 9.5783 9.9207 9.9207 9.9219 9.9219 13.9089 13.9089 k = 0.4907 0.2833 0.2003 ( 2776 PWs) bands (ev): -95.6035 -95.6035 -6.1252 -6.1252 0.1565 0.1565 5.9346 5.9346 6.2273 6.2273 9.5753 9.5753 9.9139 9.9139 9.9149 9.9149 13.9088 13.9088 k = 0.5000 0.2887 0.2041 ( 2764 PWs) bands (ev): -95.6035 -95.6035 -6.1232 -6.1232 0.1523 0.1523 5.9347 5.9347 6.2274 6.2274 9.5743 9.5743 9.9117 9.9117 9.9126 9.9126 13.9088 13.9088 k = 0.5000 0.2887 0.2041 ( 2764 PWs) bands (ev): -95.6035 -95.6035 -6.1232 -6.1232 0.1523 0.1523 5.9347 5.9347 6.2274 6.2274 9.5743 9.5743 9.9117 9.9117 9.9126 9.9126 13.9088 13.9088 k = 0.5033 0.2792 0.2095 ( 2772 PWs) bands (ev): -95.6035 -95.6035 -6.1225 -6.1225 0.1535 0.1535 5.9272 5.9272 6.2192 6.2192 9.5848 9.5848 9.9112 9.9112 9.9172 9.9172 13.9145 13.9145 k = 0.5066 0.2697 0.2149 ( 2774 PWs) bands (ev): -95.6035 -95.6035 -6.1204 -6.1204 0.1569 0.1569 5.9043 5.9043 6.1959 6.1959 9.6143 9.6143 9.9102 9.9102 9.9324 9.9324 13.9316 13.9316 k = 0.5099 0.2602 0.2202 ( 2774 PWs) bands (ev): -95.6035 -95.6035 -6.1168 -6.1168 0.1627 0.1627 5.8645 5.8645 6.1604 6.1604 9.6553 9.6553 9.9150 9.9150 9.9576 9.9576 13.9597 13.9597 k = 0.5132 0.2507 0.2256 ( 2774 PWs) bands (ev): -95.6035 -95.6035 -6.1119 -6.1119 0.1708 0.1708 5.8062 5.8062 6.1171 6.1171 9.6915 9.6915 9.9397 9.9397 9.9926 9.9926 13.9986 13.9986 k = 0.5164 0.2412 0.2310 ( 2768 PWs) bands (ev): -95.6035 -95.6035 -6.1055 -6.1055 0.1812 0.1812 5.7289 5.7289 6.0698 6.0698 9.7042 9.7042 10.0002 10.0002 10.0377 10.0377 14.0476 14.0476 k = 0.5197 0.2317 0.2364 ( 2768 PWs) bands (ev): -95.6035 -95.6035 -6.0978 -6.0978 0.1939 0.1939 5.6336 5.6336 6.0205 6.0205 9.6914 9.6914 10.0825 10.0825 10.1058 10.1058 14.1062 14.1062 k = 0.5230 0.2222 0.2417 ( 2766 PWs) bands (ev): -95.6035 -95.6035 -6.0887 -6.0887 0.2088 0.2088 5.5228 5.5228 5.9701 5.9701 9.6621 9.6621 10.1472 10.1472 10.2247 10.2247 14.1737 14.1737 k = 0.5263 0.2127 0.2471 ( 2766 PWs) bands (ev): -95.6035 -95.6035 -6.0784 -6.0784 0.2261 0.2261 5.3994 5.3994 5.9183 5.9183 9.6227 9.6227 10.2161 10.2161 10.3640 10.3640 14.2493 14.2493 k = 0.5296 0.2032 0.2525 ( 2764 PWs) bands (ev): -95.6035 -95.6035 -6.0667 -6.0667 0.2457 0.2457 5.2661 5.2661 5.8651 5.8651 9.5765 9.5765 10.2916 10.2916 10.5157 10.5157 14.3322 14.3322 k = 0.5329 0.1937 0.2578 ( 2761 PWs) bands (ev): -95.6035 -95.6035 -6.0538 -6.0538 0.2675 0.2675 5.1254 5.1254 5.8102 5.8102 9.5251 9.5251 10.3734 10.3734 10.6767 10.6767 14.4216 14.4216 k = 0.5362 0.1842 0.2632 ( 2759 PWs) bands (ev): -95.6035 -95.6035 -6.0396 -6.0396 0.2916 0.2916 4.9793 4.9793 5.7538 5.7538 9.4699 9.4699 10.4609 10.4609 10.8447 10.8447 14.5167 14.5167 k = 0.5395 0.1747 0.2686 ( 2747 PWs) bands (ev): -95.6035 -95.6035 -6.0244 -6.0244 0.3179 0.3179 4.8291 4.8291 5.6959 5.6959 9.4117 9.4117 10.5536 10.5536 11.0180 11.0180 14.6166 14.6166 k = 0.5428 0.1652 0.2740 ( 2749 PWs) bands (ev): -95.6035 -95.6035 -6.0080 -6.0080 0.3465 0.3465 4.6763 4.6763 5.6369 5.6369 9.3511 9.3511 10.6511 10.6511 11.1953 11.1953 14.7206 14.7206 k = 0.5461 0.1557 0.2793 ( 2750 PWs) bands (ev): -95.6035 -95.6035 -5.9906 -5.9906 0.3773 0.3773 4.5217 4.5217 5.5768 5.5768 9.2887 9.2887 10.7526 10.7526 11.3755 11.3755 14.8278 14.8278 k = 0.5493 0.1462 0.2847 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -5.9722 -5.9722 0.4103 0.4103 4.3664 4.3664 5.5161 5.5161 9.2250 9.2250 10.8578 10.8578 11.5577 11.5577 14.9374 14.9374 k = 0.5526 0.1367 0.2901 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -5.9529 -5.9529 0.4455 0.4455 4.2109 4.2109 5.4550 5.4550 9.1603 9.1603 10.9662 10.9662 11.7409 11.7409 15.0485 15.0485 k = 0.5559 0.1272 0.2954 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -5.9327 -5.9327 0.4829 0.4829 4.0560 4.0560 5.3937 5.3937 9.0950 9.0950 11.0773 11.0773 11.9245 11.9245 15.1603 15.1603 k = 0.5592 0.1177 0.3008 ( 2758 PWs) bands (ev): -95.6035 -95.6035 -5.9119 -5.9119 0.5224 0.5224 3.9021 3.9021 5.3324 5.3324 9.0295 9.0295 11.1907 11.1907 12.1075 12.1075 15.2719 15.2719 k = 0.5625 0.1083 0.3062 ( 2758 PWs) bands (ev): -95.6035 -95.6035 -5.8903 -5.8903 0.5641 0.5641 3.7498 3.7498 5.2714 5.2714 8.9639 8.9639 11.3060 11.3060 12.2894 12.2894 15.3826 15.3826 k = 0.5658 0.0988 0.3116 ( 2756 PWs) bands (ev): -95.6035 -95.6035 -5.8683 -5.8683 0.6078 0.6078 3.5994 3.5994 5.2110 5.2110 8.8985 8.8985 11.4227 11.4227 12.4692 12.4692 15.4916 15.4916 k = 0.5691 0.0893 0.3169 ( 2757 PWs) bands (ev): -95.6035 -95.6035 -5.8457 -5.8457 0.6535 0.6535 3.4515 3.4515 5.1512 5.1512 8.8336 8.8336 11.5406 11.5406 12.6463 12.6463 15.5980 15.5980 k = 0.5724 0.0798 0.3223 ( 2759 PWs) bands (ev): -95.6035 -95.6035 -5.8229 -5.8229 0.7013 0.7013 3.3063 3.3063 5.0922 5.0922 8.7693 8.7693 11.6591 11.6591 12.8195 12.8195 15.7011 15.7011 k = 0.5757 0.0703 0.3277 ( 2757 PWs) bands (ev): -95.6035 -95.6035 -5.7998 -5.7998 0.7509 0.7509 3.1642 3.1642 5.0342 5.0342 8.7057 8.7057 11.7781 11.7781 12.9878 12.9878 15.8003 15.8003 k = 0.5789 0.0608 0.3330 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -5.7767 -5.7767 0.8024 0.8024 3.0256 3.0256 4.9774 4.9774 8.6430 8.6430 11.8970 11.8970 13.1501 13.1501 15.8949 15.8949 k = 0.5822 0.0513 0.3384 ( 2755 PWs) bands (ev): -95.6035 -95.6035 -5.7536 -5.7536 0.8556 0.8556 2.8909 2.8909 4.9218 4.9218 8.5814 8.5814 12.0156 12.0156 13.3046 13.3046 15.9817 15.9817 k = 0.5855 0.0418 0.3438 ( 2755 PWs) bands (ev): -95.6035 -95.6035 -5.7307 -5.7307 0.9104 0.9104 2.7605 2.7605 4.8676 4.8676 8.5208 8.5208 12.1336 12.1336 13.4495 13.4495 15.8965 15.8965 k = 0.5888 0.0323 0.3492 ( 2751 PWs) bands (ev): -95.6035 -95.6035 -5.7082 -5.7082 0.9666 0.9666 2.6347 2.6347 4.8149 4.8149 8.4615 8.4615 12.2506 12.2506 13.5823 13.5823 15.7519 15.7519 k = 0.5921 0.0228 0.3545 ( 2749 PWs) bands (ev): -95.6035 -95.6035 -5.6862 -5.6862 1.0239 1.0239 2.5141 2.5141 4.7637 4.7637 8.4035 8.4035 12.3664 12.3664 13.6998 13.6998 15.6183 15.6183 k = 0.5954 0.0133 0.3599 ( 2748 PWs) bands (ev): -95.6035 -95.6035 -5.6649 -5.6649 1.0821 1.0821 2.3993 2.3993 4.7142 4.7142 8.3468 8.3468 12.4805 12.4805 13.7983 13.7983 15.4993 15.4993 k = 0.5987 0.0038 0.3653 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -5.6444 -5.6444 1.1405 1.1405 2.2910 2.2910 4.6664 4.6664 8.2915 8.2915 12.5929 12.5929 13.8729 13.8729 15.3988 15.3988 k = 0.6020-0.0057 0.3706 ( 2753 PWs) bands (ev): -95.6035 -95.6035 -5.6249 -5.6249 1.1982 1.1982 2.1904 2.1904 4.6204 4.6204 8.2378 8.2378 12.7032 12.7032 13.9192 13.9192 15.3205 15.3205 k = 0.6053-0.0152 0.3760 ( 2749 PWs) bands (ev): -95.6035 -95.6035 -5.6067 -5.6067 1.2540 1.2540 2.0989 2.0989 4.5763 4.5763 8.1855 8.1855 12.8111 12.8111 13.9339 13.9339 15.2668 15.2668 k = 0.6086-0.0247 0.3814 ( 2751 PWs) bands (ev): -95.6035 -95.6035 -5.5899 -5.5899 1.3057 1.3057 2.0190 2.0190 4.5341 4.5341 8.1348 8.1348 12.9164 12.9164 13.9167 13.9167 15.2374 15.2374 k = 0.6118-0.0342 0.3868 ( 2753 PWs) bands (ev): -95.6035 -95.6035 -5.5746 -5.5746 1.3495 1.3495 1.9544 1.9544 4.4938 4.4938 8.0858 8.0858 13.0188 13.0188 13.8712 13.8712 15.2282 15.2282 k = 0.6151-0.0437 0.3921 ( 2757 PWs) bands (ev): -95.6035 -95.6035 -5.5611 -5.5611 1.3802 1.3802 1.9108 1.9108 4.4555 4.4555 8.0383 8.0383 13.1181 13.1181 13.8033 13.8033 15.2331 15.2331 k = 0.6184-0.0532 0.3975 ( 2764 PWs) bands (ev): -95.6035 -95.6035 -5.5496 -5.5496 1.3923 1.3923 1.8936 1.8936 4.4193 4.4193 7.9926 7.9926 13.2137 13.2137 13.7199 13.7199 15.2458 15.2458 k = 0.6217-0.0627 0.4029 ( 2768 PWs) bands (ev): -95.6035 -95.6035 -5.5402 -5.5402 1.3842 1.3842 1.9048 1.9048 4.3852 4.3852 7.9486 7.9486 13.3044 13.3044 13.6275 13.6275 15.2613 15.2613 k = 0.6250-0.0722 0.4082 ( 2768 PWs) bands (ev): -95.6035 -95.6035 -5.5330 -5.5330 1.3602 1.3602 1.9401 1.9401 4.3532 4.3532 7.9062 7.9062 13.3826 13.3826 13.5378 13.5378 15.2760 15.2760 k = 0.6250-0.0722 0.4082 ( 2768 PWs) bands (ev): -95.6035 -95.6035 -5.5330 -5.5330 1.3602 1.3602 1.9401 1.9401 4.3532 4.3532 7.9062 7.9062 13.3826 13.3826 13.5378 13.5378 15.2760 15.2760 k = 0.6193-0.0689 0.4175 ( 2768 PWs) bands (ev): -95.6035 -95.6035 -5.5328 -5.5328 1.3613 1.3613 1.9409 1.9409 4.3443 4.3443 7.9170 7.9170 13.3622 13.3622 13.5466 13.5466 15.2895 15.2895 k = 0.6136-0.0656 0.4268 ( 2757 PWs) bands (ev): -95.6035 -95.6035 -5.5319 -5.5319 1.3648 1.3648 1.9433 1.9433 4.3181 4.3181 7.9487 7.9487 13.3088 13.3088 13.5669 13.5669 15.3288 15.3288 k = 0.6080-0.0623 0.4361 ( 2759 PWs) bands (ev): -95.6035 -95.6035 -5.5305 -5.5305 1.3705 1.3705 1.9473 1.9473 4.2756 4.2756 8.0004 8.0004 13.2319 13.2319 13.5920 13.5920 15.3905 15.3905 k = 0.6023-0.0590 0.4454 ( 2751 PWs) bands (ev): -95.6035 -95.6035 -5.5286 -5.5286 1.3785 1.3785 1.9528 1.9528 4.2185 4.2185 8.0705 8.0705 13.1372 13.1372 13.6208 13.6208 15.4702 15.4702 k = 0.5966-0.0558 0.4546 ( 2755 PWs) bands (ev): -95.6035 -95.6035 -5.5262 -5.5262 1.3888 1.3888 1.9597 1.9597 4.1486 4.1486 8.1569 8.1569 13.0284 13.0284 13.6537 13.6537 15.5637 15.5637 k = 0.5909-0.0525 0.4639 ( 2749 PWs) bands (ev): -95.6035 -95.6035 -5.5233 -5.5233 1.4013 1.4013 1.9681 1.9681 4.0682 4.0682 8.2575 8.2575 12.9087 12.9087 13.6916 13.6916 15.6669 15.6669 k = 0.5852-0.0492 0.4732 ( 2753 PWs) bands (ev): -95.6035 -95.6035 -5.5199 -5.5199 1.4161 1.4161 1.9777 1.9777 3.9793 3.9793 8.3702 8.3702 12.7807 12.7807 13.7349 13.7349 15.7765 15.7765 k = 0.5795-0.0459 0.4825 ( 2751 PWs) bands (ev): -95.6035 -95.6035 -5.5162 -5.5162 1.4331 1.4331 1.9883 1.9883 3.8840 3.8840 8.4929 8.4929 12.6465 12.6465 13.7842 13.7842 15.8896 15.8896 k = 0.5739-0.0426 0.4918 ( 2753 PWs) bands (ev): -95.6035 -95.6035 -5.5121 -5.5121 1.4524 1.4524 1.9999 1.9999 3.7841 3.7841 8.6238 8.6238 12.5076 12.5076 13.8397 13.8397 16.0037 16.0037 k = 0.5682-0.0394 0.5010 ( 2757 PWs) bands (ev): -95.6035 -95.6035 -5.5078 -5.5078 1.4738 1.4738 2.0122 2.0122 3.6815 3.6815 8.7612 8.7612 12.3656 12.3656 13.9018 13.9018 16.1160 16.1160 k = 0.5625-0.0361 0.5103 ( 2755 PWs) bands (ev): -95.6035 -95.6035 -5.5032 -5.5032 1.4975 1.4975 2.0247 2.0247 3.5778 3.5778 8.9034 8.9034 12.2214 12.2214 13.9706 13.9706 16.2211 16.2211 k = 0.5568-0.0328 0.5196 ( 2757 PWs) bands (ev): -95.6035 -95.6035 -5.4985 -5.4985 1.5232 1.5232 2.0370 2.0370 3.4746 3.4746 9.0491 9.0491 12.0759 12.0759 14.0464 14.0464 16.2968 16.2968 k = 0.5511-0.0295 0.5289 ( 2757 PWs) bands (ev): -95.6035 -95.6035 -5.4938 -5.4938 1.5511 1.5511 2.0485 2.0485 3.3735 3.3735 9.1970 9.1970 11.9300 11.9300 14.1293 14.1293 16.2810 16.2810 k = 0.5455-0.0262 0.5381 ( 2757 PWs) bands (ev): -95.6035 -95.6035 -5.4891 -5.4891 1.5809 1.5809 2.0586 2.0586 3.2763 3.2763 9.3459 9.3459 11.7843 11.7843 14.2194 14.2194 16.2021 16.2021 k = 0.5398-0.0230 0.5474 ( 2757 PWs) bands (ev): -95.6035 -95.6035 -5.4845 -5.4845 1.6128 1.6128 2.0660 2.0660 3.1846 3.1846 9.4945 9.4945 11.6396 11.6396 14.3167 14.3167 16.1025 16.1025 k = 0.5341-0.0197 0.5567 ( 2755 PWs) bands (ev): -95.6035 -95.6035 -5.4802 -5.4802 1.6464 1.6464 2.0697 2.0697 3.1004 3.1004 9.6416 9.6416 11.4968 11.4968 14.4212 14.4212 15.9911 15.9911 k = 0.5284-0.0164 0.5660 ( 2755 PWs) bands (ev): -95.6035 -95.6035 -5.4762 -5.4762 1.6816 1.6816 2.0683 2.0683 3.0259 3.0259 9.7857 9.7857 11.3570 11.3570 14.5327 14.5327 15.8712 15.8712 k = 0.5227-0.0131 0.5753 ( 2753 PWs) bands (ev): -95.6035 -95.6035 -5.4727 -5.4727 1.7181 1.7181 2.0606 2.0606 2.9632 2.9632 9.9246 9.9246 11.2219 11.2219 14.6509 14.6509 15.7444 15.7444 k = 0.5170-0.0098 0.5845 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -5.4697 -5.4697 1.7551 1.7551 2.0457 2.0457 2.9140 2.9140 10.0550 10.0550 11.0948 11.0948 14.7753 14.7753 15.6127 15.6127 k = 0.5114-0.0066 0.5938 ( 2743 PWs) bands (ev): -95.6035 -95.6035 -5.4675 -5.4675 1.7909 1.7909 2.0248 2.0248 2.8794 2.8794 10.1702 10.1702 10.9821 10.9821 14.9046 14.9046 15.4778 15.4778 k = 0.5057-0.0033 0.6031 ( 2740 PWs) bands (ev): -95.6035 -95.6035 -5.4660 -5.4660 1.8211 1.8211 2.0025 2.0025 2.8594 2.8594 10.2564 10.2564 10.8974 10.8974 15.0352 15.0352 15.3440 15.3440 k = 0.5000 0.0000 0.6124 ( 2740 PWs) bands (ev): -95.6035 -95.6035 -5.4655 -5.4655 1.8347 1.8347 1.9912 1.9912 2.8531 2.8531 10.2899 10.2899 10.8644 10.8644 15.1274 15.1274 15.2509 15.2509 k = 0.5000 0.0000 0.6124 ( 2740 PWs) bands (ev): -95.6035 -95.6035 -5.4655 -5.4655 1.8347 1.8347 1.9912 1.9912 2.8531 2.8531 10.2899 10.2899 10.8644 10.8644 15.1274 15.1274 15.2509 15.2509 k = 0.5000 0.0066 0.6031 ( 2740 PWs) bands (ev): -95.6035 -95.6035 -5.4665 -5.4665 1.8320 1.8320 1.9887 1.9887 2.8633 2.8633 10.2886 10.2886 10.8624 10.8624 15.1295 15.1295 15.2535 15.2535 k = 0.5000 0.0131 0.5938 ( 2746 PWs) bands (ev): -95.6035 -95.6035 -5.4695 -5.4695 1.8220 1.8220 1.9846 1.9846 2.8929 2.8929 10.2845 10.2845 10.8566 10.8566 15.1358 15.1358 15.2614 15.2614 k = 0.5000 0.0197 0.5845 ( 2748 PWs) bands (ev): -95.6035 -95.6035 -5.4745 -5.4745 1.7999 1.7999 1.9860 1.9860 2.9391 2.9391 10.2777 10.2777 10.8469 10.8469 15.1451 15.1451 15.2750 15.2750 k = 0.5000 0.0262 0.5753 ( 2750 PWs) bands (ev): -95.6035 -95.6035 -5.4815 -5.4815 1.7639 1.7639 1.9981 1.9981 2.9986 2.9986 10.2684 10.2684 10.8335 10.8335 15.1558 15.1558 15.2945 15.2945 k = 0.5000 0.0328 0.5660 ( 2748 PWs) bands (ev): -95.6035 -95.6035 -5.4903 -5.4903 1.7162 1.7162 2.0215 2.0215 3.0685 3.0685 10.2567 10.2567 10.8167 10.8167 15.1656 15.1656 15.3207 15.3207 k = 0.5000 0.0394 0.5567 ( 2748 PWs) bands (ev): -95.6035 -95.6035 -5.5010 -5.5010 1.6606 1.6606 2.0548 2.0548 3.1463 3.1463 10.2427 10.2427 10.7965 10.7965 15.1715 15.1715 15.3540 15.3540 k = 0.5000 0.0459 0.5474 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -5.5133 -5.5133 1.6002 1.6002 2.0967 2.0967 3.2302 3.2302 10.2267 10.2267 10.7733 10.7733 15.1705 15.1705 15.3944 15.3944 k = 0.5000 0.0525 0.5381 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -5.5273 -5.5273 1.5367 1.5367 2.1462 2.1462 3.3189 3.3189 10.2088 10.2088 10.7473 10.7473 15.1594 15.1594 15.4417 15.4417 k = 0.5000 0.0590 0.5289 ( 2744 PWs) bands (ev): -95.6035 -95.6035 -5.5428 -5.5428 1.4718 1.4718 2.2030 2.2030 3.4113 3.4113 10.1893 10.1893 10.7188 10.7188 15.1350 15.1350 15.4949 15.4949 k = 0.5000 0.0656 0.5196 ( 2744 PWs) bands (ev): -95.6035 -95.6035 -5.5597 -5.5597 1.4062 1.4062 2.2664 2.2664 3.5068 3.5068 10.1685 10.1685 10.6880 10.6880 15.0943 15.0943 15.5531 15.5531 k = 0.5000 0.0722 0.5103 ( 2758 PWs) bands (ev): -95.6035 -95.6035 -5.5779 -5.5779 1.3406 1.3406 2.3364 2.3364 3.6047 3.6047 10.1466 10.1466 10.6554 10.6554 15.0349 15.0349 15.6148 15.6148 k = 0.5000 0.0787 0.5010 ( 2754 PWs) bands (ev): -95.6035 -95.6035 -5.5972 -5.5972 1.2755 1.2755 2.4126 2.4126 3.7045 3.7045 10.1239 10.1239 10.6211 10.6211 14.9556 14.9556 15.6782 15.6782 k = 0.5000 0.0853 0.4918 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -5.6175 -5.6175 1.2112 1.2112 2.4947 2.4947 3.8059 3.8059 10.1007 10.1007 10.5855 10.5855 14.8561 14.8561 15.7409 15.7409 k = 0.5000 0.0919 0.4825 ( 2750 PWs) bands (ev): -95.6035 -95.6035 -5.6387 -5.6387 1.1480 1.1480 2.5827 2.5827 3.9085 3.9085 10.0771 10.0771 10.5488 10.5488 14.7374 14.7374 15.7993 15.7993 k = 0.5000 0.0984 0.4732 ( 2750 PWs) bands (ev): -95.6035 -95.6035 -5.6607 -5.6607 1.0861 1.0861 2.6761 2.6761 4.0120 4.0120 10.0536 10.0536 10.5114 10.5114 14.6012 14.6012 15.8487 15.8487 k = 0.5000 0.1050 0.4639 ( 2746 PWs) bands (ev): -95.6035 -95.6035 -5.6832 -5.6832 1.0256 1.0256 2.7749 2.7749 4.1161 4.1161 10.0302 10.0302 10.4733 10.4733 14.4495 14.4495 15.8832 15.8832 k = 0.5000 0.1115 0.4546 ( 2746 PWs) bands (ev): -95.6035 -95.6035 -5.7061 -5.7061 0.9667 0.9667 2.8788 2.8788 4.2206 4.2206 10.0073 10.0073 10.4350 10.4350 14.2846 14.2846 15.8970 15.8970 k = 0.5000 0.1181 0.4454 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -5.7294 -5.7294 0.9095 0.9095 2.9875 2.9875 4.3251 4.3251 9.9851 9.9851 10.3966 10.3966 14.1086 14.1086 15.8867 15.8867 k = 0.5000 0.1247 0.4361 ( 2750 PWs) bands (ev): -95.6035 -95.6035 -5.7529 -5.7529 0.8541 0.8541 3.1009 3.1009 4.4295 4.4295 9.9638 9.9638 10.3582 10.3582 13.9232 13.9232 15.8526 15.8526 k = 0.5000 0.1312 0.4268 ( 2756 PWs) bands (ev): -95.6035 -95.6035 -5.7765 -5.7765 0.8005 0.8005 3.2188 3.2188 4.5335 4.5335 9.9436 9.9436 10.3202 10.3202 13.7302 13.7302 15.7981 15.7981 k = 0.5000 0.1378 0.4175 ( 2756 PWs) bands (ev): -95.6035 -95.6035 -5.8000 -5.8000 0.7489 0.7489 3.3407 3.3407 4.6367 4.6367 9.9247 9.9247 10.2826 10.2826 13.5310 13.5310 15.7276 15.7276 k = 0.5000 0.1443 0.4082 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -5.8233 -5.8233 0.6991 0.6991 3.4666 3.4666 4.7389 4.7389 9.9073 9.9073 10.2456 10.2456 13.3268 13.3268 15.6452 15.6452 k = 0.5000 0.1509 0.3990 ( 2756 PWs) bands (ev): -95.6035 -95.6035 -5.8463 -5.8463 0.6514 0.6514 3.5962 3.5962 4.8399 4.8399 9.8916 9.8916 10.2094 10.2094 13.1189 13.1189 15.5540 15.5540 k = 0.5000 0.1575 0.3897 ( 2760 PWs) bands (ev): -95.6035 -95.6035 -5.8689 -5.8689 0.6057 0.6057 3.7291 3.7291 4.9393 4.9393 9.8777 9.8777 10.1740 10.1740 12.9083 12.9083 15.4564 15.4564 k = 0.5000 0.1640 0.3804 ( 2764 PWs) bands (ev): -95.6035 -95.6035 -5.8911 -5.8911 0.5621 0.5621 3.8650 3.8650 5.0368 5.0368 9.8657 9.8657 10.1397 10.1397 12.6958 12.6958 15.3541 15.3541 k = 0.5000 0.1706 0.3711 ( 2764 PWs) bands (ev): -95.6035 -95.6035 -5.9126 -5.9126 0.5206 0.5206 4.0035 4.0035 5.1322 5.1322 9.8558 9.8558 10.1064 10.1064 12.4825 12.4825 15.2486 15.2486 k = 0.5000 0.1771 0.3619 ( 2762 PWs) bands (ev): -95.6035 -95.6035 -5.9335 -5.9335 0.4813 0.4813 4.1444 4.1444 5.2251 5.2251 9.8479 9.8479 10.0743 10.0743 12.2691 12.2691 15.1412 15.1412 k = 0.5000 0.1837 0.3526 ( 2760 PWs) bands (ev): -95.6035 -95.6035 -5.9536 -5.9536 0.4440 0.4440 4.2872 4.2872 5.3153 5.3153 9.8422 9.8422 10.0434 10.0434 12.0564 12.0564 15.0330 15.0330 k = 0.5000 0.1903 0.3433 ( 2758 PWs) bands (ev): -95.6035 -95.6035 -5.9729 -5.9729 0.4090 0.4090 4.4312 4.4312 5.4024 5.4024 9.8387 9.8387 10.0137 10.0137 11.8454 11.8454 14.9249 14.9249 k = 0.5000 0.1968 0.3340 ( 2758 PWs) bands (ev): -95.6035 -95.6035 -5.9912 -5.9912 0.3761 0.3761 4.5761 4.5761 5.4861 5.4861 9.8372 9.8372 9.9854 9.9854 11.6368 11.6368 14.8178 14.8178 k = 0.5000 0.2034 0.3247 ( 2762 PWs) bands (ev): -95.6035 -95.6035 -6.0086 -6.0086 0.3455 0.3455 4.7210 4.7210 5.5662 5.5662 9.8378 9.8378 9.9583 9.9583 11.4317 11.4317 14.7127 14.7127 k = 0.5000 0.2099 0.3155 ( 2760 PWs) bands (ev): -95.6035 -95.6035 -6.0249 -6.0249 0.3170 0.3170 4.8652 4.8652 5.6425 5.6425 9.8403 9.8403 9.9325 9.9325 11.2310 11.2310 14.6104 14.6104 k = 0.5000 0.2165 0.3062 ( 2756 PWs) bands (ev): -95.6035 -95.6035 -6.0401 -6.0401 0.2908 0.2908 5.0076 5.0076 5.7148 5.7148 9.8444 9.8444 9.9079 9.9079 11.0360 11.0360 14.5119 14.5119 k = 0.5000 0.2231 0.2969 ( 2754 PWs) bands (ev): -95.6035 -95.6035 -6.0541 -6.0541 0.2668 0.2668 5.1470 5.1470 5.7830 5.7830 9.8497 9.8497 9.8843 9.8843 10.8482 10.8482 14.4179 14.4179 k = 0.5000 0.2296 0.2876 ( 2766 PWs) bands (ev): -95.6035 -95.6035 -6.0670 -6.0670 0.2451 0.2451 5.2819 5.2819 5.8471 5.8471 9.8530 9.8530 9.8644 9.8644 10.6694 10.6694 14.3294 14.3294 k = 0.5000 0.2362 0.2784 ( 2766 PWs) bands (ev): -95.6035 -95.6035 -6.0786 -6.0786 0.2257 0.2257 5.4103 5.4103 5.9074 5.9074 9.8350 9.8350 9.8664 9.8664 10.5019 10.5019 14.2472 14.2472 k = 0.5000 0.2427 0.2691 ( 2766 PWs) bands (ev): -95.6035 -95.6035 -6.0889 -6.0889 0.2085 0.2085 5.5299 5.5299 5.9642 5.9642 9.8101 9.8101 9.8742 9.8742 10.3488 10.3488 14.1721 14.1721 k = 0.5000 0.2493 0.2598 ( 2766 PWs) bands (ev): -95.6035 -95.6035 -6.0979 -6.0979 0.1936 0.1936 5.6379 5.6379 6.0179 6.0179 9.7815 9.7815 9.8824 9.8824 10.2144 10.2144 14.1051 14.1051 k = 0.5000 0.2559 0.2505 ( 2768 PWs) bands (ev): -95.6035 -95.6035 -6.1056 -6.1056 0.1810 0.1810 5.7312 5.7312 6.0690 6.0690 9.7466 9.7466 9.8904 9.8904 10.1037 10.1037 14.0469 14.0469 k = 0.5000 0.2624 0.2412 ( 2776 PWs) bands (ev): -95.6035 -95.6035 -6.1119 -6.1119 0.1707 0.1707 5.8073 5.8073 6.1172 6.1172 9.7040 9.7040 9.8976 9.8976 10.0212 10.0212 13.9981 13.9981 k = 0.5000 0.2690 0.2320 ( 2776 PWs) bands (ev): -95.6035 -95.6035 -6.1169 -6.1169 0.1627 0.1627 5.8649 5.8649 6.1607 6.1607 9.6571 9.6571 9.9037 9.9037 9.9665 9.9665 13.9594 13.9594 k = 0.5000 0.2756 0.2227 ( 2776 PWs) bands (ev): -95.6035 -95.6035 -6.1204 -6.1204 0.1569 0.1569 5.9044 5.9044 6.1960 6.1960 9.6143 9.6143 9.9083 9.9083 9.9341 9.9341 13.9314 13.9314 k = 0.5000 0.2821 0.2134 ( 2770 PWs) bands (ev): -95.6035 -95.6035 -6.1225 -6.1225 0.1535 0.1535 5.9273 5.9273 6.2193 6.2193 9.5848 9.5848 9.9111 9.9111 9.9173 9.9173 13.9145 13.9145 k = 0.5000 0.2887 0.2041 ( 2764 PWs) bands (ev): -95.6035 -95.6035 -6.1232 -6.1232 0.1523 0.1523 5.9347 5.9347 6.2274 6.2274 9.5743 9.5743 9.9117 9.9117 9.9126 9.9126 13.9088 13.9088 k = 0.5000 0.2887 0.2041 ( 2764 PWs) bands (ev): -95.6035 -95.6035 -6.1232 -6.1232 0.1523 0.1523 5.9347 5.9347 6.2274 6.2274 9.5743 9.5743 9.9117 9.9117 9.9126 9.9126 13.9088 13.9088 k = 0.4967 0.2868 0.2149 ( 2772 PWs) bands (ev): -95.6035 -95.6035 -6.1225 -6.1225 0.1535 0.1535 5.9272 5.9272 6.2192 6.2192 9.5848 9.5848 9.9112 9.9112 9.9172 9.9172 13.9145 13.9145 k = 0.4934 0.2849 0.2256 ( 2774 PWs) bands (ev): -95.6035 -95.6035 -6.1204 -6.1204 0.1569 0.1569 5.9043 5.9043 6.1959 6.1959 9.6143 9.6143 9.9102 9.9102 9.9324 9.9324 13.9316 13.9316 k = 0.4901 0.2830 0.2364 ( 2774 PWs) bands (ev): -95.6035 -95.6035 -6.1168 -6.1168 0.1627 0.1627 5.8645 5.8645 6.1604 6.1604 9.6553 9.6553 9.9150 9.9150 9.9576 9.9576 13.9597 13.9597 k = 0.4868 0.2811 0.2471 ( 2774 PWs) bands (ev): -95.6035 -95.6035 -6.1119 -6.1119 0.1708 0.1708 5.8062 5.8062 6.1171 6.1171 9.6915 9.6915 9.9397 9.9397 9.9926 9.9926 13.9986 13.9986 k = 0.4836 0.2792 0.2578 ( 2768 PWs) bands (ev): -95.6035 -95.6035 -6.1055 -6.1055 0.1812 0.1812 5.7289 5.7289 6.0698 6.0698 9.7042 9.7042 10.0002 10.0002 10.0377 10.0377 14.0476 14.0476 k = 0.4803 0.2773 0.2686 ( 2768 PWs) bands (ev): -95.6035 -95.6035 -6.0978 -6.0978 0.1939 0.1939 5.6336 5.6336 6.0205 6.0205 9.6914 9.6914 10.0825 10.0825 10.1058 10.1058 14.1062 14.1062 k = 0.4770 0.2754 0.2793 ( 2766 PWs) bands (ev): -95.6035 -95.6035 -6.0887 -6.0887 0.2088 0.2088 5.5228 5.5228 5.9701 5.9701 9.6621 9.6621 10.1472 10.1472 10.2247 10.2247 14.1737 14.1737 k = 0.4737 0.2735 0.2901 ( 2766 PWs) bands (ev): -95.6035 -95.6035 -6.0784 -6.0784 0.2261 0.2261 5.3994 5.3994 5.9183 5.9183 9.6227 9.6227 10.2161 10.2161 10.3640 10.3640 14.2493 14.2493 k = 0.4704 0.2716 0.3008 ( 2764 PWs) bands (ev): -95.6035 -95.6035 -6.0667 -6.0667 0.2457 0.2457 5.2661 5.2661 5.8651 5.8651 9.5765 9.5765 10.2916 10.2916 10.5157 10.5157 14.3322 14.3322 k = 0.4671 0.2697 0.3116 ( 2761 PWs) bands (ev): -95.6035 -95.6035 -6.0538 -6.0538 0.2675 0.2675 5.1254 5.1254 5.8102 5.8102 9.5251 9.5251 10.3734 10.3734 10.6767 10.6767 14.4216 14.4216 k = 0.4638 0.2678 0.3223 ( 2759 PWs) bands (ev): -95.6035 -95.6035 -6.0396 -6.0396 0.2916 0.2916 4.9793 4.9793 5.7538 5.7538 9.4699 9.4699 10.4609 10.4609 10.8447 10.8447 14.5167 14.5167 k = 0.4605 0.2659 0.3330 ( 2747 PWs) bands (ev): -95.6035 -95.6035 -6.0244 -6.0244 0.3179 0.3179 4.8291 4.8291 5.6959 5.6959 9.4117 9.4117 10.5536 10.5536 11.0180 11.0180 14.6166 14.6166 k = 0.4572 0.2640 0.3438 ( 2749 PWs) bands (ev): -95.6035 -95.6035 -6.0080 -6.0080 0.3465 0.3465 4.6763 4.6763 5.6369 5.6369 9.3511 9.3511 10.6511 10.6511 11.1953 11.1953 14.7206 14.7206 k = 0.4539 0.2621 0.3545 ( 2750 PWs) bands (ev): -95.6035 -95.6035 -5.9906 -5.9906 0.3773 0.3773 4.5217 4.5217 5.5768 5.5768 9.2887 9.2887 10.7526 10.7526 11.3755 11.3755 14.8278 14.8278 k = 0.4507 0.2602 0.3653 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -5.9722 -5.9722 0.4103 0.4103 4.3664 4.3664 5.5161 5.5161 9.2250 9.2250 10.8578 10.8578 11.5577 11.5577 14.9374 14.9374 k = 0.4474 0.2583 0.3760 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -5.9529 -5.9529 0.4455 0.4455 4.2109 4.2109 5.4550 5.4550 9.1603 9.1603 10.9662 10.9662 11.7409 11.7409 15.0485 15.0485 k = 0.4441 0.2564 0.3868 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -5.9327 -5.9327 0.4829 0.4829 4.0560 4.0560 5.3937 5.3937 9.0950 9.0950 11.0773 11.0773 11.9245 11.9245 15.1603 15.1603 k = 0.4408 0.2545 0.3975 ( 2758 PWs) bands (ev): -95.6035 -95.6035 -5.9119 -5.9119 0.5224 0.5224 3.9021 3.9021 5.3324 5.3324 9.0295 9.0295 11.1907 11.1907 12.1075 12.1075 15.2719 15.2719 k = 0.4375 0.2526 0.4082 ( 2758 PWs) bands (ev): -95.6035 -95.6035 -5.8903 -5.8903 0.5641 0.5641 3.7498 3.7498 5.2714 5.2714 8.9639 8.9639 11.3060 11.3060 12.2894 12.2894 15.3826 15.3826 k = 0.4342 0.2507 0.4190 ( 2756 PWs) bands (ev): -95.6035 -95.6035 -5.8683 -5.8683 0.6078 0.6078 3.5994 3.5994 5.2110 5.2110 8.8985 8.8985 11.4227 11.4227 12.4692 12.4692 15.4916 15.4916 k = 0.4309 0.2488 0.4297 ( 2757 PWs) bands (ev): -95.6035 -95.6035 -5.8457 -5.8457 0.6535 0.6535 3.4515 3.4515 5.1512 5.1512 8.8336 8.8336 11.5406 11.5406 12.6463 12.6463 15.5980 15.5980 k = 0.4276 0.2469 0.4405 ( 2759 PWs) bands (ev): -95.6035 -95.6035 -5.8229 -5.8229 0.7013 0.7013 3.3063 3.3063 5.0922 5.0922 8.7693 8.7693 11.6591 11.6591 12.8195 12.8195 15.7011 15.7011 k = 0.4243 0.2450 0.4512 ( 2757 PWs) bands (ev): -95.6035 -95.6035 -5.7998 -5.7998 0.7509 0.7509 3.1642 3.1642 5.0342 5.0342 8.7057 8.7057 11.7781 11.7781 12.9878 12.9878 15.8003 15.8003 k = 0.4211 0.2431 0.4620 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -5.7767 -5.7767 0.8024 0.8024 3.0256 3.0256 4.9774 4.9774 8.6430 8.6430 11.8970 11.8970 13.1501 13.1501 15.8949 15.8949 k = 0.4178 0.2412 0.4727 ( 2755 PWs) bands (ev): -95.6035 -95.6035 -5.7536 -5.7536 0.8556 0.8556 2.8909 2.8909 4.9218 4.9218 8.5814 8.5814 12.0156 12.0156 13.3046 13.3046 15.9817 15.9817 k = 0.4145 0.2393 0.4835 ( 2755 PWs) bands (ev): -95.6035 -95.6035 -5.7307 -5.7307 0.9104 0.9104 2.7605 2.7605 4.8676 4.8676 8.5208 8.5208 12.1336 12.1336 13.4495 13.4495 15.8965 15.8965 k = 0.4112 0.2374 0.4942 ( 2751 PWs) bands (ev): -95.6035 -95.6035 -5.7082 -5.7082 0.9666 0.9666 2.6347 2.6347 4.8149 4.8149 8.4615 8.4615 12.2506 12.2506 13.5823 13.5823 15.7519 15.7519 k = 0.4079 0.2355 0.5049 ( 2749 PWs) bands (ev): -95.6035 -95.6035 -5.6862 -5.6862 1.0239 1.0239 2.5141 2.5141 4.7637 4.7637 8.4035 8.4035 12.3664 12.3664 13.6998 13.6998 15.6183 15.6183 k = 0.4046 0.2336 0.5157 ( 2748 PWs) bands (ev): -95.6035 -95.6035 -5.6649 -5.6649 1.0821 1.0821 2.3993 2.3993 4.7142 4.7142 8.3468 8.3468 12.4805 12.4805 13.7983 13.7983 15.4993 15.4993 k = 0.4013 0.2317 0.5264 ( 2752 PWs) bands (ev): -95.6035 -95.6035 -5.6444 -5.6444 1.1405 1.1405 2.2910 2.2910 4.6664 4.6664 8.2915 8.2915 12.5929 12.5929 13.8729 13.8729 15.3988 15.3988 k = 0.3980 0.2298 0.5372 ( 2753 PWs) bands (ev): -95.6035 -95.6035 -5.6249 -5.6249 1.1982 1.1982 2.1904 2.1904 4.6204 4.6204 8.2378 8.2378 12.7032 12.7032 13.9192 13.9192 15.3205 15.3205 k = 0.3947 0.2279 0.5479 ( 2749 PWs) bands (ev): -95.6035 -95.6035 -5.6067 -5.6067 1.2540 1.2540 2.0989 2.0989 4.5763 4.5763 8.1855 8.1855 12.8111 12.8111 13.9339 13.9339 15.2668 15.2668 k = 0.3914 0.2260 0.5587 ( 2751 PWs) bands (ev): -95.6035 -95.6035 -5.5899 -5.5899 1.3057 1.3057 2.0190 2.0190 4.5341 4.5341 8.1348 8.1348 12.9164 12.9164 13.9167 13.9167 15.2374 15.2374 k = 0.3882 0.2241 0.5694 ( 2753 PWs) bands (ev): -95.6035 -95.6035 -5.5746 -5.5746 1.3495 1.3495 1.9544 1.9544 4.4938 4.4938 8.0858 8.0858 13.0188 13.0188 13.8712 13.8712 15.2282 15.2282 k = 0.3849 0.2222 0.5801 ( 2757 PWs) bands (ev): -95.6035 -95.6035 -5.5611 -5.5611 1.3802 1.3802 1.9108 1.9108 4.4555 4.4555 8.0383 8.0383 13.1181 13.1181 13.8033 13.8033 15.2331 15.2331 k = 0.3816 0.2203 0.5909 ( 2764 PWs) bands (ev): -95.6035 -95.6035 -5.5496 -5.5496 1.3923 1.3923 1.8936 1.8936 4.4193 4.4193 7.9926 7.9926 13.2137 13.2137 13.7199 13.7199 15.2458 15.2458 k = 0.3783 0.2184 0.6016 ( 2768 PWs) bands (ev): -95.6035 -95.6035 -5.5402 -5.5402 1.3842 1.3842 1.9048 1.9048 4.3852 4.3852 7.9486 7.9486 13.3044 13.3044 13.6275 13.6275 15.2613 15.2613 k = 0.3750 0.2165 0.6124 ( 2768 PWs) bands (ev): -95.6035 -95.6035 -5.5330 -5.5330 1.3602 1.3602 1.9401 1.9401 4.3532 4.3532 7.9062 7.9062 13.3826 13.3826 13.5378 13.5378 15.2760 15.2760 k = 0.6250-0.0722 0.4082 ( 2768 PWs) bands (ev): -95.6035 -95.6035 -5.5330 -5.5330 1.3602 1.3602 1.9401 1.9401 4.3532 4.3532 7.9062 7.9062 13.3826 13.3826 13.5378 13.5378 15.2760 15.2761 k = 0.6193-0.0820 0.4082 ( 2768 PWs) bands (ev): -95.6035 -95.6035 -5.5235 -5.5235 1.3099 1.3099 2.0204 2.0204 4.3008 4.3008 7.8344 7.8344 13.3183 13.3183 13.5719 13.5719 15.3063 15.3063 k = 0.6136-0.0919 0.4082 ( 2760 PWs) bands (ev): -95.6035 -95.6035 -5.5154 -5.5154 1.2614 1.2614 2.1054 2.1054 4.2506 4.2506 7.7621 7.7621 13.1357 13.1357 13.7208 13.7208 15.3467 15.3467 k = 0.6080-0.1017 0.4082 ( 2754 PWs) bands (ev): -95.6035 -95.6035 -5.5085 -5.5085 1.2149 1.2149 2.1946 2.1946 4.2028 4.2028 7.6890 7.6890 12.9473 12.9473 13.8757 13.8757 15.3936 15.3936 k = 0.6023-0.1115 0.4082 ( 2748 PWs) bands (ev): -95.6035 -95.6035 -5.5027 -5.5027 1.1706 1.1706 2.2875 2.2875 4.1572 4.1572 7.6150 7.6150 12.7601 12.7601 14.0320 14.0320 15.4442 15.4442 k = 0.5966-0.1214 0.4082 ( 2748 PWs) bands (ev): -95.6035 -95.6035 -5.4980 -5.4980 1.1284 1.1284 2.3836 2.3836 4.1139 4.1139 7.5402 7.5402 12.5768 12.5768 14.1886 14.1886 15.4969 15.4969 k = 0.5909-0.1312 0.4082 ( 2756 PWs) bands (ev): -95.6035 -95.6035 -5.4942 -5.4942 1.0885 1.0885 2.4824 2.4824 4.0731 4.0731 7.4644 7.4644 12.3992 12.3992 14.3448 14.3448 15.5504 15.5504 k = 0.5852-0.1411 0.4082 ( 2758 PWs) bands (ev): -95.6035 -95.6035 -5.4913 -5.4913 1.0509 1.0509 2.5835 2.5835 4.0348 4.0348 7.3876 7.3876 12.2284 12.2284 14.5000 14.5000 15.6037 15.6037 k = 0.5795-0.1509 0.4082 ( 2762 PWs) bands (ev): -95.6035 -95.6035 -5.4891 -5.4891 1.0156 1.0156 2.6860 2.6860 3.9989 3.9989 7.3099 7.3099 12.0655 12.0655 14.6535 14.6535 15.6562 15.6562 k = 0.5739-0.1607 0.4082 ( 2762 PWs) bands (ev): -95.6035 -95.6035 -5.4874 -5.4874 0.9827 0.9827 2.7895 2.7895 3.9656 3.9656 7.2314 7.2314 11.9113 11.9113 14.8046 14.8046 15.7073 15.7073 k = 0.5682-0.1706 0.4082 ( 2762 PWs) bands (ev): -95.6035 -95.6035 -5.4864 -5.4864 0.9522 0.9522 2.8930 2.8930 3.9349 3.9349 7.1525 7.1525 11.7666 11.7666 14.9524 14.9524 15.7567 15.7567 k = 0.5625-0.1804 0.4082 ( 2778 PWs) bands (ev): -95.6035 -95.6035 -5.4857 -5.4857 0.9240 0.9240 2.9958 2.9958 3.9070 3.9070 7.0734 7.0734 11.6318 11.6318 15.0959 15.0959 15.8038 15.8038 k = 0.5568-0.1903 0.4082 ( 2774 PWs) bands (ev): -95.6035 -95.6035 -5.4854 -5.4854 0.8983 0.8983 3.0968 3.0968 3.8818 3.8818 6.9947 6.9947 11.5075 11.5075 15.2339 15.2339 15.8487 15.8487 k = 0.5511-0.2001 0.4082 ( 2766 PWs) bands (ev): -95.6035 -95.6035 -5.4854 -5.4854 0.8749 0.8749 3.1946 3.1946 3.8597 3.8597 6.9171 6.9171 11.3942 11.3942 15.3651 15.3651 15.8910 15.8910 k = 0.5455-0.2099 0.4082 ( 2758 PWs) bands (ev): -95.6035 -95.6035 -5.4855 -5.4855 0.8540 0.8540 3.2880 3.2880 3.8409 3.8409 6.8416 6.8416 11.2921 11.2921 15.4878 15.4878 15.9309 15.9309 k = 0.5398-0.2198 0.4082 ( 2758 PWs) bands (ev): -95.6035 -95.6035 -5.4858 -5.4858 0.8356 0.8356 3.3750 3.3750 3.8258 3.8258 6.7692 6.7692 11.2015 11.2015 15.6001 15.6001 15.9685 15.9685 k = 0.5341-0.2296 0.4082 ( 2762 PWs) bands (ev): -95.6035 -95.6035 -5.4862 -5.4862 0.8195 0.8195 3.4536 3.4536 3.8149 3.8149 6.7014 6.7014 11.1227 11.1227 15.6998 15.6998 16.0042 16.0042 k = 0.5284-0.2395 0.4082 ( 2762 PWs) bands (ev): -95.6035 -95.6035 -5.4866 -5.4866 0.8060 0.8060 3.5211 3.5211 3.8093 3.8093 6.6397 6.6397 11.0558 11.0558 15.7845 15.7845 16.0384 16.0384 k = 0.5227-0.2493 0.4082 ( 2766 PWs) bands (ev): -95.6035 -95.6035 -5.4870 -5.4870 0.7949 0.7949 3.5747 3.5747 3.8097 3.8097 6.5857 6.5857 11.0010 11.0010 15.8521 15.8521 16.0714 16.0714 k = 0.5170-0.2592 0.4082 ( 2774 PWs) bands (ev): -95.6035 -95.6035 -5.4873 -5.4873 0.7862 0.7862 3.6128 3.6128 3.8163 3.8163 6.5414 6.5414 10.9582 10.9582 15.9019 15.9019 16.1022 16.1022 k = 0.5114-0.2690 0.4082 ( 2778 PWs) bands (ev): -95.6035 -95.6035 -5.4876 -5.4876 0.7800 0.7800 3.6360 3.6360 3.8265 3.8265 6.5082 6.5082 10.9277 10.9277 15.9349 15.9349 16.1280 16.1280 k = 0.5057-0.2788 0.4082 ( 2778 PWs) bands (ev): -95.6035 -95.6035 -5.4877 -5.4877 0.7763 0.7763 3.6477 3.6477 3.8354 3.8354 6.4877 6.4877 10.9094 10.9094 15.9535 15.9535 16.1453 16.1453 k = 0.5000-0.2887 0.4082 ( 2778 PWs) bands (ev): -95.6035 -95.6035 -5.4878 -5.4878 0.7751 0.7751 3.6511 3.6511 3.8389 3.8389 6.4807 6.4807 10.9032 10.9032 15.9594 15.9594 16.1514 16.1514 Writing output data file BeSe.save init_run : 0.11s CPU 0.27s WALL ( 1 calls) electrons : 33.13s CPU 33.83s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.03s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 33.13s CPU 33.83s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.00s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 409 calls) cegterg : 29.57s CPU 30.05s WALL ( 410 calls) Called by sum_band: Called by *egterg: h_psi : 20.62s CPU 20.88s WALL ( 5289 calls) s_psi : 0.14s CPU 0.17s WALL ( 5289 calls) g_psi : 0.04s CPU 0.05s WALL ( 4470 calls) cdiaghg : 9.36s CPU 9.72s WALL ( 4879 calls) cegterg:over : 0.79s CPU 0.75s WALL ( 4470 calls) cegterg:upda : 0.55s CPU 0.60s WALL ( 4470 calls) cegterg:last : 0.36s CPU 0.35s WALL ( 1089 calls) cdiaghg:chol : 0.49s CPU 0.54s WALL ( 4879 calls) cdiaghg:inve : 0.09s CPU 0.12s WALL ( 4879 calls) cdiaghg:para : 0.64s CPU 0.72s WALL ( 9758 calls) Called by h_psi: h_psi:vloc : 20.04s CPU 20.31s WALL ( 5289 calls) h_psi:vnl : 0.57s CPU 0.55s WALL ( 5289 calls) add_vuspsi : 0.19s CPU 0.20s WALL ( 5289 calls) General routines calbec : 0.37s CPU 0.33s WALL ( 5289 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 18.20s CPU 18.48s WALL ( 242624 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.09s WALL ( 818 calls) Parallel routines fft_scatter : 6.56s CPU 6.60s WALL ( 242647 calls) PWSCF : 39.95s CPU 51.51s WALL This run was terminated on: 14:25: 7 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=