Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 2:22 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: ./PtO.save/ file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 39 17 5 973 271 45 Max 40 18 6 975 287 48 Sum 1417 613 187 35053 9985 1687 bravais-lattice index = 14 lattice parameter (alat) = 6.8816 a.u. unit-cell volume = 230.4402 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 433.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.881626 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Pt 10.00 195.08400 Pt( 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= 407 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024570 k( 2) = ( 0.0080645 -0.0046561 0.0065847), wk = 0.0024570 k( 3) = ( 0.0161290 -0.0093121 0.0131693), wk = 0.0024570 k( 4) = ( 0.0241936 -0.0139682 0.0197540), wk = 0.0024570 k( 5) = ( 0.0322581 -0.0186242 0.0263386), wk = 0.0024570 k( 6) = ( 0.0403226 -0.0232803 0.0329232), wk = 0.0024570 k( 7) = ( 0.0483871 -0.0279363 0.0395079), wk = 0.0024570 k( 8) = ( 0.0564516 -0.0325924 0.0460925), wk = 0.0024570 k( 9) = ( 0.0645161 -0.0372484 0.0526772), wk = 0.0024570 k( 10) = ( 0.0725806 -0.0419045 0.0592619), wk = 0.0024570 k( 11) = ( 0.0806452 -0.0465605 0.0658465), wk = 0.0024570 k( 12) = ( 0.0887097 -0.0512166 0.0724312), wk = 0.0024570 k( 13) = ( 0.0967742 -0.0558726 0.0790158), wk = 0.0024570 k( 14) = ( 0.1048387 -0.0605287 0.0856004), wk = 0.0024570 k( 15) = ( 0.1129032 -0.0651847 0.0921851), wk = 0.0024570 k( 16) = ( 0.1209677 -0.0698408 0.0987697), wk = 0.0024570 k( 17) = ( 0.1290323 -0.0744968 0.1053544), wk = 0.0024570 k( 18) = ( 0.1370968 -0.0791529 0.1119390), wk = 0.0024570 k( 19) = ( 0.1451613 -0.0838089 0.1185237), wk = 0.0024570 k( 20) = ( 0.1532258 -0.0884650 0.1251083), wk = 0.0024570 k( 21) = ( 0.1612903 -0.0931210 0.1316930), wk = 0.0024570 k( 22) = ( 0.1693548 -0.0977771 0.1382776), wk = 0.0024570 k( 23) = ( 0.1774194 -0.1024331 0.1448623), wk = 0.0024570 k( 24) = ( 0.1854839 -0.1070892 0.1514469), wk = 0.0024570 k( 25) = ( 0.1935484 -0.1117452 0.1580316), wk = 0.0024570 k( 26) = ( 0.2016129 -0.1164013 0.1646162), wk = 0.0024570 k( 27) = ( 0.2096774 -0.1210573 0.1712009), wk = 0.0024570 k( 28) = ( 0.2177419 -0.1257134 0.1777855), wk = 0.0024570 k( 29) = ( 0.2258064 -0.1303694 0.1843702), wk = 0.0024570 k( 30) = ( 0.2338710 -0.1350255 0.1909548), wk = 0.0024570 k( 31) = ( 0.2419355 -0.1396815 0.1975395), wk = 0.0024570 k( 32) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0024570 k( 33) = ( 0.2580645 -0.1489936 0.2107088), wk = 0.0024570 k( 34) = ( 0.2661290 -0.1536497 0.2172934), wk = 0.0024570 k( 35) = ( 0.2741936 -0.1583057 0.2238781), wk = 0.0024570 k( 36) = ( 0.2822581 -0.1629618 0.2304627), wk = 0.0024570 k( 37) = ( 0.2903226 -0.1676178 0.2370474), wk = 0.0024570 k( 38) = ( 0.2983871 -0.1722739 0.2436320), wk = 0.0024570 k( 39) = ( 0.3064516 -0.1769299 0.2502167), wk = 0.0024570 k( 40) = ( 0.3145161 -0.1815860 0.2568013), wk = 0.0024570 k( 41) = ( 0.3225807 -0.1862420 0.2633860), wk = 0.0024570 k( 42) = ( 0.3306452 -0.1908981 0.2699706), wk = 0.0024570 k( 43) = ( 0.3387097 -0.1955541 0.2765553), wk = 0.0024570 k( 44) = ( 0.3467742 -0.2002102 0.2831399), wk = 0.0024570 k( 45) = ( 0.3548387 -0.2048662 0.2897246), wk = 0.0024570 k( 46) = ( 0.3629032 -0.2095223 0.2963092), wk = 0.0024570 k( 47) = ( 0.3709677 -0.2141783 0.3028939), wk = 0.0024570 k( 48) = ( 0.3790323 -0.2188344 0.3094785), wk = 0.0024570 k( 49) = ( 0.3870968 -0.2234904 0.3160632), wk = 0.0024570 k( 50) = ( 0.3951613 -0.2281465 0.3226478), wk = 0.0024570 k( 51) = ( 0.4032258 -0.2328025 0.3292325), wk = 0.0024570 k( 52) = ( 0.4112903 -0.2374586 0.3358171), wk = 0.0024570 k( 53) = ( 0.4193548 -0.2421146 0.3424018), wk = 0.0024570 k( 54) = ( 0.4274193 -0.2467707 0.3489864), wk = 0.0024570 k( 55) = ( 0.4354839 -0.2514267 0.3555711), wk = 0.0024570 k( 56) = ( 0.4435484 -0.2560828 0.3621557), wk = 0.0024570 k( 57) = ( 0.4516129 -0.2607388 0.3687404), wk = 0.0024570 k( 58) = ( 0.4596774 -0.2653949 0.3753250), wk = 0.0024570 k( 59) = ( 0.4677419 -0.2700509 0.3819097), wk = 0.0024570 k( 60) = ( 0.4758064 -0.2747070 0.3884943), wk = 0.0024570 k( 61) = ( 0.4838710 -0.2793630 0.3950790), wk = 0.0024570 k( 62) = ( 0.4919355 -0.2840191 0.4016636), wk = 0.0024570 k( 63) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0024570 k( 64) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0024570 k( 65) = ( 0.5000000 -0.2793630 0.4148329), wk = 0.0024570 k( 66) = ( 0.5000000 -0.2700509 0.4214176), wk = 0.0024570 k( 67) = ( 0.5000000 -0.2607388 0.4280022), wk = 0.0024570 k( 68) = ( 0.5000000 -0.2514267 0.4345869), wk = 0.0024570 k( 69) = ( 0.5000000 -0.2421146 0.4411715), wk = 0.0024570 k( 70) = ( 0.5000000 -0.2328025 0.4477562), wk = 0.0024570 k( 71) = ( 0.5000000 -0.2234904 0.4543408), wk = 0.0024570 k( 72) = ( 0.5000000 -0.2141783 0.4609255), wk = 0.0024570 k( 73) = ( 0.5000000 -0.2048662 0.4675101), wk = 0.0024570 k( 74) = ( 0.5000000 -0.1955541 0.4740948), wk = 0.0024570 k( 75) = ( 0.5000000 -0.1862420 0.4806794), wk = 0.0024570 k( 76) = ( 0.5000000 -0.1769299 0.4872641), wk = 0.0024570 k( 77) = ( 0.5000000 -0.1676178 0.4938487), wk = 0.0024570 k( 78) = ( 0.5000000 -0.1583057 0.5004334), wk = 0.0024570 k( 79) = ( 0.5000000 -0.1489936 0.5070180), wk = 0.0024570 k( 80) = ( 0.5000000 -0.1396815 0.5136027), wk = 0.0024570 k( 81) = ( 0.5000000 -0.1303694 0.5201873), wk = 0.0024570 k( 82) = ( 0.5000000 -0.1210573 0.5267720), wk = 0.0024570 k( 83) = ( 0.5000000 -0.1117452 0.5333566), wk = 0.0024570 k( 84) = ( 0.5000000 -0.1024331 0.5399413), wk = 0.0024570 k( 85) = ( 0.5000000 -0.0931210 0.5465259), wk = 0.0024570 k( 86) = ( 0.5000000 -0.0838089 0.5531106), wk = 0.0024570 k( 87) = ( 0.5000000 -0.0744968 0.5596952), wk = 0.0024570 k( 88) = ( 0.5000000 -0.0651847 0.5662799), wk = 0.0024570 k( 89) = ( 0.5000000 -0.0558726 0.5728645), wk = 0.0024570 k( 90) = ( 0.5000000 -0.0465605 0.5794492), wk = 0.0024570 k( 91) = ( 0.5000000 -0.0372484 0.5860338), wk = 0.0024570 k( 92) = ( 0.5000000 -0.0279363 0.5926185), wk = 0.0024570 k( 93) = ( 0.5000000 -0.0186242 0.5992031), wk = 0.0024570 k( 94) = ( 0.5000000 -0.0093121 0.6057878), wk = 0.0024570 k( 95) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0024570 k( 96) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0024570 k( 97) = ( 0.4943182 0.0098412 0.6123724), wk = 0.0024570 k( 98) = ( 0.4886364 0.0196824 0.6123724), wk = 0.0024570 k( 99) = ( 0.4829545 0.0295236 0.6123724), wk = 0.0024570 k( 100) = ( 0.4772727 0.0393648 0.6123724), wk = 0.0024570 k( 101) = ( 0.4715909 0.0492060 0.6123724), wk = 0.0024570 k( 102) = ( 0.4659091 0.0590472 0.6123724), wk = 0.0024570 k( 103) = ( 0.4602273 0.0688884 0.6123724), wk = 0.0024570 k( 104) = ( 0.4545455 0.0787296 0.6123724), wk = 0.0024570 k( 105) = ( 0.4488636 0.0885708 0.6123724), wk = 0.0024570 k( 106) = ( 0.4431818 0.0984120 0.6123724), wk = 0.0024570 k( 107) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0024570 k( 108) = ( 0.4318182 0.1180944 0.6123724), wk = 0.0024570 k( 109) = ( 0.4261364 0.1279356 0.6123724), wk = 0.0024570 k( 110) = ( 0.4204545 0.1377768 0.6123724), wk = 0.0024570 k( 111) = ( 0.4147727 0.1476180 0.6123724), wk = 0.0024570 k( 112) = ( 0.4090909 0.1574592 0.6123724), wk = 0.0024570 k( 113) = ( 0.4034091 0.1673004 0.6123724), wk = 0.0024570 k( 114) = ( 0.3977273 0.1771416 0.6123724), wk = 0.0024570 k( 115) = ( 0.3920455 0.1869828 0.6123724), wk = 0.0024570 k( 116) = ( 0.3863636 0.1968239 0.6123724), wk = 0.0024570 k( 117) = ( 0.3806818 0.2066652 0.6123724), wk = 0.0024570 k( 118) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0024570 k( 119) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0024570 k( 120) = ( 0.3692308 0.2131755 0.6029513), wk = 0.0024570 k( 121) = ( 0.3634615 0.2098446 0.5935302), wk = 0.0024570 k( 122) = ( 0.3576923 0.2065138 0.5841091), wk = 0.0024570 k( 123) = ( 0.3519231 0.2031829 0.5746880), wk = 0.0024570 k( 124) = ( 0.3461538 0.1998520 0.5652669), wk = 0.0024570 k( 125) = ( 0.3403846 0.1965212 0.5558457), wk = 0.0024570 k( 126) = ( 0.3346154 0.1931903 0.5464246), wk = 0.0024570 k( 127) = ( 0.3288462 0.1898594 0.5370035), wk = 0.0024570 k( 128) = ( 0.3230769 0.1865285 0.5275824), wk = 0.0024570 k( 129) = ( 0.3173077 0.1831977 0.5181613), wk = 0.0024570 k( 130) = ( 0.3115385 0.1798668 0.5087402), wk = 0.0024570 k( 131) = ( 0.3057692 0.1765359 0.4993191), wk = 0.0024570 k( 132) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0024570 k( 133) = ( 0.2942308 0.1698742 0.4804768), wk = 0.0024570 k( 134) = ( 0.2884615 0.1665433 0.4710557), wk = 0.0024570 k( 135) = ( 0.2826923 0.1632125 0.4616346), wk = 0.0024570 k( 136) = ( 0.2769231 0.1598816 0.4522135), wk = 0.0024570 k( 137) = ( 0.2711538 0.1565507 0.4427924), wk = 0.0024570 k( 138) = ( 0.2653846 0.1532199 0.4333713), wk = 0.0024570 k( 139) = ( 0.2596154 0.1498890 0.4239502), wk = 0.0024570 k( 140) = ( 0.2538461 0.1465581 0.4145290), wk = 0.0024570 k( 141) = ( 0.2480769 0.1432273 0.4051079), wk = 0.0024570 k( 142) = ( 0.2423077 0.1398964 0.3956868), wk = 0.0024570 k( 143) = ( 0.2365385 0.1365655 0.3862657), wk = 0.0024570 k( 144) = ( 0.2307692 0.1332347 0.3768446), wk = 0.0024570 k( 145) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0024570 k( 146) = ( 0.2192308 0.1265729 0.3580023), wk = 0.0024570 k( 147) = ( 0.2134615 0.1232421 0.3485812), wk = 0.0024570 k( 148) = ( 0.2076923 0.1199112 0.3391601), wk = 0.0024570 k( 149) = ( 0.2019231 0.1165803 0.3297390), wk = 0.0024570 k( 150) = ( 0.1961538 0.1132495 0.3203179), wk = 0.0024570 k( 151) = ( 0.1903846 0.1099186 0.3108968), wk = 0.0024570 k( 152) = ( 0.1846154 0.1065877 0.3014757), wk = 0.0024570 k( 153) = ( 0.1788462 0.1032569 0.2920546), wk = 0.0024570 k( 154) = ( 0.1730769 0.0999260 0.2826334), wk = 0.0024570 k( 155) = ( 0.1673077 0.0965951 0.2732123), wk = 0.0024570 k( 156) = ( 0.1615385 0.0932643 0.2637912), wk = 0.0024570 k( 157) = ( 0.1557692 0.0899334 0.2543701), wk = 0.0024570 k( 158) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0024570 k( 159) = ( 0.1442308 0.0832717 0.2355279), wk = 0.0024570 k( 160) = ( 0.1384615 0.0799408 0.2261067), wk = 0.0024570 k( 161) = ( 0.1326923 0.0766099 0.2166856), wk = 0.0024570 k( 162) = ( 0.1269231 0.0732791 0.2072645), wk = 0.0024570 k( 163) = ( 0.1211538 0.0699482 0.1978434), wk = 0.0024570 k( 164) = ( 0.1153846 0.0666173 0.1884223), wk = 0.0024570 k( 165) = ( 0.1096154 0.0632865 0.1790012), wk = 0.0024570 k( 166) = ( 0.1038461 0.0599556 0.1695801), wk = 0.0024570 k( 167) = ( 0.0980769 0.0566247 0.1601590), wk = 0.0024570 k( 168) = ( 0.0923077 0.0532939 0.1507378), wk = 0.0024570 k( 169) = ( 0.0865385 0.0499630 0.1413167), wk = 0.0024570 k( 170) = ( 0.0807692 0.0466321 0.1318956), wk = 0.0024570 k( 171) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0024570 k( 172) = ( 0.0692308 0.0399704 0.1130534), wk = 0.0024570 k( 173) = ( 0.0634615 0.0366395 0.1036323), wk = 0.0024570 k( 174) = ( 0.0576923 0.0333087 0.0942111), wk = 0.0024570 k( 175) = ( 0.0519231 0.0299778 0.0847900), wk = 0.0024570 k( 176) = ( 0.0461539 0.0266469 0.0753689), wk = 0.0024570 k( 177) = ( 0.0403846 0.0233161 0.0659478), wk = 0.0024570 k( 178) = ( 0.0346154 0.0199852 0.0565267), wk = 0.0024570 k( 179) = ( 0.0288462 0.0166543 0.0471056), wk = 0.0024570 k( 180) = ( 0.0230769 0.0133235 0.0376845), wk = 0.0024570 k( 181) = ( 0.0173077 0.0099926 0.0282633), wk = 0.0024570 k( 182) = ( 0.0115385 0.0066617 0.0188422), wk = 0.0024570 k( 183) = ( 0.0057692 0.0033309 0.0094211), wk = 0.0024570 k( 184) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024570 k( 185) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024570 k( 186) = ( 0.0094340 0.0054467 0.0038514), wk = 0.0024570 k( 187) = ( 0.0188679 0.0108934 0.0077028), wk = 0.0024570 k( 188) = ( 0.0283019 0.0163401 0.0115542), wk = 0.0024570 k( 189) = ( 0.0377359 0.0217868 0.0154056), wk = 0.0024570 k( 190) = ( 0.0471698 0.0272335 0.0192570), wk = 0.0024570 k( 191) = ( 0.0566038 0.0326802 0.0231084), wk = 0.0024570 k( 192) = ( 0.0660377 0.0381269 0.0269598), wk = 0.0024570 k( 193) = ( 0.0754717 0.0435736 0.0308112), wk = 0.0024570 k( 194) = ( 0.0849057 0.0490203 0.0346626), wk = 0.0024570 k( 195) = ( 0.0943396 0.0544670 0.0385140), wk = 0.0024570 k( 196) = ( 0.1037736 0.0599137 0.0423654), wk = 0.0024570 k( 197) = ( 0.1132076 0.0653604 0.0462168), wk = 0.0024570 k( 198) = ( 0.1226415 0.0708071 0.0500682), wk = 0.0024570 k( 199) = ( 0.1320755 0.0762538 0.0539196), wk = 0.0024570 k( 200) = ( 0.1415094 0.0817005 0.0577710), wk = 0.0024570 k( 201) = ( 0.1509434 0.0871472 0.0616224), wk = 0.0024570 k( 202) = ( 0.1603774 0.0925939 0.0654738), wk = 0.0024570 k( 203) = ( 0.1698113 0.0980406 0.0693252), wk = 0.0024570 k( 204) = ( 0.1792453 0.1034873 0.0731766), wk = 0.0024570 k( 205) = ( 0.1886792 0.1089340 0.0770280), wk = 0.0024570 k( 206) = ( 0.1981132 0.1143807 0.0808794), wk = 0.0024570 k( 207) = ( 0.2075472 0.1198274 0.0847308), wk = 0.0024570 k( 208) = ( 0.2169811 0.1252741 0.0885822), wk = 0.0024570 k( 209) = ( 0.2264151 0.1307208 0.0924336), wk = 0.0024570 k( 210) = ( 0.2358491 0.1361675 0.0962850), wk = 0.0024570 k( 211) = ( 0.2452830 0.1416142 0.1001364), wk = 0.0024570 k( 212) = ( 0.2547170 0.1470609 0.1039878), wk = 0.0024570 k( 213) = ( 0.2641509 0.1525076 0.1078392), wk = 0.0024570 k( 214) = ( 0.2735849 0.1579543 0.1116906), wk = 0.0024570 k( 215) = ( 0.2830189 0.1634010 0.1155420), wk = 0.0024570 k( 216) = ( 0.2924528 0.1688477 0.1193934), wk = 0.0024570 k( 217) = ( 0.3018868 0.1742944 0.1232448), wk = 0.0024570 k( 218) = ( 0.3113207 0.1797411 0.1270962), wk = 0.0024570 k( 219) = ( 0.3207547 0.1851878 0.1309476), wk = 0.0024570 k( 220) = ( 0.3301887 0.1906345 0.1347990), wk = 0.0024570 k( 221) = ( 0.3396226 0.1960812 0.1386504), wk = 0.0024570 k( 222) = ( 0.3490566 0.2015279 0.1425018), wk = 0.0024570 k( 223) = ( 0.3584906 0.2069746 0.1463532), wk = 0.0024570 k( 224) = ( 0.3679245 0.2124213 0.1502046), wk = 0.0024570 k( 225) = ( 0.3773585 0.2178680 0.1540560), wk = 0.0024570 k( 226) = ( 0.3867925 0.2233147 0.1579074), wk = 0.0024570 k( 227) = ( 0.3962264 0.2287614 0.1617588), wk = 0.0024570 k( 228) = ( 0.4056604 0.2342081 0.1656102), wk = 0.0024570 k( 229) = ( 0.4150943 0.2396548 0.1694616), wk = 0.0024570 k( 230) = ( 0.4245283 0.2451015 0.1733130), wk = 0.0024570 k( 231) = ( 0.4339623 0.2505482 0.1771644), wk = 0.0024570 k( 232) = ( 0.4433962 0.2559949 0.1810158), wk = 0.0024570 k( 233) = ( 0.4528302 0.2614416 0.1848672), wk = 0.0024570 k( 234) = ( 0.4622641 0.2668883 0.1887185), wk = 0.0024570 k( 235) = ( 0.4716981 0.2723350 0.1925699), wk = 0.0024570 k( 236) = ( 0.4811321 0.2777817 0.1964213), wk = 0.0024570 k( 237) = ( 0.4905660 0.2832284 0.2002727), wk = 0.0024570 k( 238) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0024570 k( 239) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0024570 k( 240) = ( 0.5032895 0.2791792 0.2094958), wk = 0.0024570 k( 241) = ( 0.5065789 0.2696834 0.2148675), wk = 0.0024570 k( 242) = ( 0.5098684 0.2601875 0.2202392), wk = 0.0024570 k( 243) = ( 0.5131579 0.2506916 0.2256109), wk = 0.0024570 k( 244) = ( 0.5164474 0.2411957 0.2309826), wk = 0.0024570 k( 245) = ( 0.5197368 0.2316998 0.2363543), wk = 0.0024570 k( 246) = ( 0.5230263 0.2222039 0.2417260), wk = 0.0024570 k( 247) = ( 0.5263158 0.2127080 0.2470977), wk = 0.0024570 k( 248) = ( 0.5296053 0.2032121 0.2524693), wk = 0.0024570 k( 249) = ( 0.5328947 0.1937162 0.2578410), wk = 0.0024570 k( 250) = ( 0.5361842 0.1842203 0.2632127), wk = 0.0024570 k( 251) = ( 0.5394737 0.1747244 0.2685844), wk = 0.0024570 k( 252) = ( 0.5427632 0.1652285 0.2739561), wk = 0.0024570 k( 253) = ( 0.5460526 0.1557326 0.2793278), wk = 0.0024570 k( 254) = ( 0.5493421 0.1462367 0.2846995), wk = 0.0024570 k( 255) = ( 0.5526316 0.1367409 0.2900712), wk = 0.0024570 k( 256) = ( 0.5559211 0.1272450 0.2954428), wk = 0.0024570 k( 257) = ( 0.5592105 0.1177491 0.3008145), wk = 0.0024570 k( 258) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0024570 k( 259) = ( 0.5657895 0.0987573 0.3115579), wk = 0.0024570 k( 260) = ( 0.5690789 0.0892614 0.3169296), wk = 0.0024570 k( 261) = ( 0.5723684 0.0797655 0.3223013), wk = 0.0024570 k( 262) = ( 0.5756579 0.0702696 0.3276730), wk = 0.0024570 k( 263) = ( 0.5789474 0.0607737 0.3330447), wk = 0.0024570 k( 264) = ( 0.5822368 0.0512778 0.3384163), wk = 0.0024570 k( 265) = ( 0.5855263 0.0417819 0.3437880), wk = 0.0024570 k( 266) = ( 0.5888158 0.0322860 0.3491597), wk = 0.0024570 k( 267) = ( 0.5921053 0.0227901 0.3545314), wk = 0.0024570 k( 268) = ( 0.5953947 0.0132943 0.3599031), wk = 0.0024570 k( 269) = ( 0.5986842 0.0037984 0.3652748), wk = 0.0024570 k( 270) = ( 0.6019737 -0.0056975 0.3706465), wk = 0.0024570 k( 271) = ( 0.6052632 -0.0151934 0.3760182), wk = 0.0024570 k( 272) = ( 0.6085526 -0.0246893 0.3813898), wk = 0.0024570 k( 273) = ( 0.6118421 -0.0341852 0.3867615), wk = 0.0024570 k( 274) = ( 0.6151316 -0.0436811 0.3921332), wk = 0.0024570 k( 275) = ( 0.6184211 -0.0531770 0.3975049), wk = 0.0024570 k( 276) = ( 0.6217105 -0.0626729 0.4028766), wk = 0.0024570 k( 277) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0024570 k( 278) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0024570 k( 279) = ( 0.6193182 -0.0688884 0.4175267), wk = 0.0024570 k( 280) = ( 0.6136364 -0.0656080 0.4268050), wk = 0.0024570 k( 281) = ( 0.6079545 -0.0623276 0.4360834), wk = 0.0024570 k( 282) = ( 0.6022727 -0.0590472 0.4453618), wk = 0.0024570 k( 283) = ( 0.5965909 -0.0557668 0.4546401), wk = 0.0024570 k( 284) = ( 0.5909091 -0.0524864 0.4639185), wk = 0.0024570 k( 285) = ( 0.5852273 -0.0492060 0.4731969), wk = 0.0024570 k( 286) = ( 0.5795455 -0.0459256 0.4824753), wk = 0.0024570 k( 287) = ( 0.5738636 -0.0426452 0.4917536), wk = 0.0024570 k( 288) = ( 0.5681818 -0.0393648 0.5010320), wk = 0.0024570 k( 289) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0024570 k( 290) = ( 0.5568182 -0.0328040 0.5195887), wk = 0.0024570 k( 291) = ( 0.5511364 -0.0295236 0.5288671), wk = 0.0024570 k( 292) = ( 0.5454545 -0.0262432 0.5381455), wk = 0.0024570 k( 293) = ( 0.5397727 -0.0229628 0.5474238), wk = 0.0024570 k( 294) = ( 0.5340909 -0.0196824 0.5567022), wk = 0.0024570 k( 295) = ( 0.5284091 -0.0164020 0.5659806), wk = 0.0024570 k( 296) = ( 0.5227273 -0.0131216 0.5752590), wk = 0.0024570 k( 297) = ( 0.5170455 -0.0098412 0.5845373), wk = 0.0024570 k( 298) = ( 0.5113636 -0.0065608 0.5938157), wk = 0.0024570 k( 299) = ( 0.5056818 -0.0032804 0.6030941), wk = 0.0024570 k( 300) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0024570 k( 301) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0024570 k( 302) = ( 0.5000000 0.0065608 0.6030941), wk = 0.0024570 k( 303) = ( 0.5000000 0.0131216 0.5938157), wk = 0.0024570 k( 304) = ( 0.5000000 0.0196824 0.5845373), wk = 0.0024570 k( 305) = ( 0.5000000 0.0262432 0.5752590), wk = 0.0024570 k( 306) = ( 0.5000000 0.0328040 0.5659806), wk = 0.0024570 k( 307) = ( 0.5000000 0.0393648 0.5567022), wk = 0.0024570 k( 308) = ( 0.5000000 0.0459256 0.5474238), wk = 0.0024570 k( 309) = ( 0.5000000 0.0524864 0.5381455), wk = 0.0024570 k( 310) = ( 0.5000000 0.0590472 0.5288671), wk = 0.0024570 k( 311) = ( 0.5000000 0.0656080 0.5195887), wk = 0.0024570 k( 312) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0024570 k( 313) = ( 0.5000000 0.0787296 0.5010320), wk = 0.0024570 k( 314) = ( 0.5000000 0.0852904 0.4917536), wk = 0.0024570 k( 315) = ( 0.5000000 0.0918512 0.4824753), wk = 0.0024570 k( 316) = ( 0.5000000 0.0984120 0.4731969), wk = 0.0024570 k( 317) = ( 0.5000000 0.1049728 0.4639185), wk = 0.0024570 k( 318) = ( 0.5000000 0.1115336 0.4546401), wk = 0.0024570 k( 319) = ( 0.5000000 0.1180944 0.4453618), wk = 0.0024570 k( 320) = ( 0.5000000 0.1246552 0.4360834), wk = 0.0024570 k( 321) = ( 0.5000000 0.1312160 0.4268050), wk = 0.0024570 k( 322) = ( 0.5000000 0.1377768 0.4175267), wk = 0.0024570 k( 323) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0024570 k( 324) = ( 0.5000000 0.1508984 0.3989699), wk = 0.0024570 k( 325) = ( 0.5000000 0.1574592 0.3896915), wk = 0.0024570 k( 326) = ( 0.5000000 0.1640200 0.3804132), wk = 0.0024570 k( 327) = ( 0.5000000 0.1705808 0.3711348), wk = 0.0024570 k( 328) = ( 0.5000000 0.1771416 0.3618564), wk = 0.0024570 k( 329) = ( 0.5000000 0.1837024 0.3525781), wk = 0.0024570 k( 330) = ( 0.5000000 0.1902632 0.3432997), wk = 0.0024570 k( 331) = ( 0.5000000 0.1968240 0.3340213), wk = 0.0024570 k( 332) = ( 0.5000000 0.2033847 0.3247430), wk = 0.0024570 k( 333) = ( 0.5000000 0.2099456 0.3154646), wk = 0.0024570 k( 334) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0024570 k( 335) = ( 0.5000000 0.2230672 0.2969078), wk = 0.0024570 k( 336) = ( 0.5000000 0.2296280 0.2876295), wk = 0.0024570 k( 337) = ( 0.5000000 0.2361887 0.2783511), wk = 0.0024570 k( 338) = ( 0.5000000 0.2427495 0.2690727), wk = 0.0024570 k( 339) = ( 0.5000000 0.2493103 0.2597944), wk = 0.0024570 k( 340) = ( 0.5000000 0.2558711 0.2505160), wk = 0.0024570 k( 341) = ( 0.5000000 0.2624319 0.2412376), wk = 0.0024570 k( 342) = ( 0.5000000 0.2689927 0.2319592), wk = 0.0024570 k( 343) = ( 0.5000000 0.2755535 0.2226809), wk = 0.0024570 k( 344) = ( 0.5000000 0.2821143 0.2134025), wk = 0.0024570 k( 345) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0024570 k( 346) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0024570 k( 347) = ( 0.4967105 0.2867760 0.2148675), wk = 0.0024570 k( 348) = ( 0.4934211 0.2848768 0.2256109), wk = 0.0024570 k( 349) = ( 0.4901316 0.2829776 0.2363543), wk = 0.0024570 k( 350) = ( 0.4868421 0.2810784 0.2470976), wk = 0.0024570 k( 351) = ( 0.4835526 0.2791792 0.2578410), wk = 0.0024570 k( 352) = ( 0.4802632 0.2772801 0.2685844), wk = 0.0024570 k( 353) = ( 0.4769737 0.2753809 0.2793278), wk = 0.0024570 k( 354) = ( 0.4736842 0.2734817 0.2900712), wk = 0.0024570 k( 355) = ( 0.4703947 0.2715825 0.3008145), wk = 0.0024570 k( 356) = ( 0.4671053 0.2696833 0.3115579), wk = 0.0024570 k( 357) = ( 0.4638158 0.2677842 0.3223013), wk = 0.0024570 k( 358) = ( 0.4605263 0.2658850 0.3330447), wk = 0.0024570 k( 359) = ( 0.4572368 0.2639858 0.3437880), wk = 0.0024570 k( 360) = ( 0.4539474 0.2620866 0.3545314), wk = 0.0024570 k( 361) = ( 0.4506579 0.2601875 0.3652748), wk = 0.0024570 k( 362) = ( 0.4473684 0.2582883 0.3760182), wk = 0.0024570 k( 363) = ( 0.4440789 0.2563891 0.3867615), wk = 0.0024570 k( 364) = ( 0.4407895 0.2544899 0.3975049), wk = 0.0024570 k( 365) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0024570 k( 366) = ( 0.4342105 0.2506916 0.4189917), wk = 0.0024570 k( 367) = ( 0.4309211 0.2487924 0.4297350), wk = 0.0024570 k( 368) = ( 0.4276316 0.2468932 0.4404784), wk = 0.0024570 k( 369) = ( 0.4243421 0.2449940 0.4512218), wk = 0.0024570 k( 370) = ( 0.4210526 0.2430948 0.4619652), wk = 0.0024570 k( 371) = ( 0.4177632 0.2411957 0.4727085), wk = 0.0024570 k( 372) = ( 0.4144737 0.2392965 0.4834519), wk = 0.0024570 k( 373) = ( 0.4111842 0.2373973 0.4941953), wk = 0.0024570 k( 374) = ( 0.4078947 0.2354981 0.5049387), wk = 0.0024570 k( 375) = ( 0.4046053 0.2335990 0.5156820), wk = 0.0024570 k( 376) = ( 0.4013158 0.2316998 0.5264254), wk = 0.0024570 k( 377) = ( 0.3980263 0.2298006 0.5371688), wk = 0.0024570 k( 378) = ( 0.3947368 0.2279014 0.5479122), wk = 0.0024570 k( 379) = ( 0.3914474 0.2260022 0.5586556), wk = 0.0024570 k( 380) = ( 0.3881579 0.2241031 0.5693989), wk = 0.0024570 k( 381) = ( 0.3848684 0.2222039 0.5801423), wk = 0.0024570 k( 382) = ( 0.3815789 0.2203047 0.5908857), wk = 0.0024570 k( 383) = ( 0.3782895 0.2184055 0.6016291), wk = 0.0024570 k( 384) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0024570 k( 385) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0024570 k( 386) = ( 0.6193182 -0.0820100 0.4082483), wk = 0.0024570 k( 387) = ( 0.6136364 -0.0918512 0.4082483), wk = 0.0024570 k( 388) = ( 0.6079545 -0.1016924 0.4082483), wk = 0.0024570 k( 389) = ( 0.6022727 -0.1115336 0.4082483), wk = 0.0024570 k( 390) = ( 0.5965909 -0.1213748 0.4082483), wk = 0.0024570 k( 391) = ( 0.5909091 -0.1312160 0.4082483), wk = 0.0024570 k( 392) = ( 0.5852273 -0.1410572 0.4082483), wk = 0.0024570 k( 393) = ( 0.5795455 -0.1508984 0.4082483), wk = 0.0024570 k( 394) = ( 0.5738636 -0.1607396 0.4082483), wk = 0.0024570 k( 395) = ( 0.5681818 -0.1705808 0.4082483), wk = 0.0024570 k( 396) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0024570 k( 397) = ( 0.5568182 -0.1902632 0.4082483), wk = 0.0024570 k( 398) = ( 0.5511364 -0.2001043 0.4082483), wk = 0.0024570 k( 399) = ( 0.5454545 -0.2099456 0.4082483), wk = 0.0024570 k( 400) = ( 0.5397727 -0.2197868 0.4082483), wk = 0.0024570 k( 401) = ( 0.5340909 -0.2296279 0.4082483), wk = 0.0024570 k( 402) = ( 0.5284091 -0.2394691 0.4082483), wk = 0.0024570 k( 403) = ( 0.5227273 -0.2493103 0.4082483), wk = 0.0024570 k( 404) = ( 0.5170455 -0.2591515 0.4082483), wk = 0.0024570 k( 405) = ( 0.5113636 -0.2689927 0.4082483), wk = 0.0024570 k( 406) = ( 0.5056818 -0.2788339 0.4082483), wk = 0.0024570 k( 407) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0024570 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024570 k( 2) = ( 0.0080645 -0.0000000 0.0080645), wk = 0.0024570 k( 3) = ( 0.0161290 0.0000000 0.0161290), wk = 0.0024570 k( 4) = ( 0.0241936 -0.0000000 0.0241936), wk = 0.0024570 k( 5) = ( 0.0322581 0.0000000 0.0322581), wk = 0.0024570 k( 6) = ( 0.0403226 -0.0000000 0.0403226), wk = 0.0024570 k( 7) = ( 0.0483871 -0.0000000 0.0483871), wk = 0.0024570 k( 8) = ( 0.0564516 -0.0000000 0.0564516), wk = 0.0024570 k( 9) = ( 0.0645161 0.0000000 0.0645161), wk = 0.0024570 k( 10) = ( 0.0725806 -0.0000000 0.0725807), wk = 0.0024570 k( 11) = ( 0.0806452 -0.0000000 0.0806452), wk = 0.0024570 k( 12) = ( 0.0887097 -0.0000000 0.0887097), wk = 0.0024570 k( 13) = ( 0.0967742 -0.0000000 0.0967742), wk = 0.0024570 k( 14) = ( 0.1048387 -0.0000000 0.1048387), wk = 0.0024570 k( 15) = ( 0.1129032 -0.0000000 0.1129032), wk = 0.0024570 k( 16) = ( 0.1209677 -0.0000000 0.1209677), wk = 0.0024570 k( 17) = ( 0.1290323 0.0000000 0.1290323), wk = 0.0024570 k( 18) = ( 0.1370968 0.0000000 0.1370968), wk = 0.0024570 k( 19) = ( 0.1451613 -0.0000000 0.1451613), wk = 0.0024570 k( 20) = ( 0.1532258 0.0000000 0.1532258), wk = 0.0024570 k( 21) = ( 0.1612903 -0.0000000 0.1612903), wk = 0.0024570 k( 22) = ( 0.1693548 -0.0000000 0.1693548), wk = 0.0024570 k( 23) = ( 0.1774194 -0.0000000 0.1774194), wk = 0.0024570 k( 24) = ( 0.1854839 -0.0000000 0.1854839), wk = 0.0024570 k( 25) = ( 0.1935484 -0.0000000 0.1935484), wk = 0.0024570 k( 26) = ( 0.2016129 0.0000000 0.2016129), wk = 0.0024570 k( 27) = ( 0.2096774 -0.0000000 0.2096774), wk = 0.0024570 k( 28) = ( 0.2177419 -0.0000000 0.2177419), wk = 0.0024570 k( 29) = ( 0.2258064 0.0000000 0.2258065), wk = 0.0024570 k( 30) = ( 0.2338710 -0.0000000 0.2338710), wk = 0.0024570 k( 31) = ( 0.2419355 -0.0000000 0.2419355), wk = 0.0024570 k( 32) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0024570 k( 33) = ( 0.2580645 0.0000000 0.2580645), wk = 0.0024570 k( 34) = ( 0.2661290 0.0000000 0.2661290), wk = 0.0024570 k( 35) = ( 0.2741936 0.0000000 0.2741936), wk = 0.0024570 k( 36) = ( 0.2822581 0.0000000 0.2822581), wk = 0.0024570 k( 37) = ( 0.2903226 -0.0000000 0.2903226), wk = 0.0024570 k( 38) = ( 0.2983871 0.0000000 0.2983871), wk = 0.0024570 k( 39) = ( 0.3064516 -0.0000000 0.3064516), wk = 0.0024570 k( 40) = ( 0.3145161 0.0000000 0.3145161), wk = 0.0024570 k( 41) = ( 0.3225807 0.0000000 0.3225807), wk = 0.0024570 k( 42) = ( 0.3306452 0.0000000 0.3306452), wk = 0.0024570 k( 43) = ( 0.3387097 -0.0000000 0.3387097), wk = 0.0024570 k( 44) = ( 0.3467742 -0.0000000 0.3467742), wk = 0.0024570 k( 45) = ( 0.3548387 -0.0000000 0.3548387), wk = 0.0024570 k( 46) = ( 0.3629032 -0.0000000 0.3629032), wk = 0.0024570 k( 47) = ( 0.3709677 -0.0000000 0.3709677), wk = 0.0024570 k( 48) = ( 0.3790323 0.0000000 0.3790323), wk = 0.0024570 k( 49) = ( 0.3870968 0.0000000 0.3870968), wk = 0.0024570 k( 50) = ( 0.3951613 0.0000000 0.3951613), wk = 0.0024570 k( 51) = ( 0.4032258 -0.0000000 0.4032258), wk = 0.0024570 k( 52) = ( 0.4112903 -0.0000000 0.4112903), wk = 0.0024570 k( 53) = ( 0.4193548 -0.0000000 0.4193548), wk = 0.0024570 k( 54) = ( 0.4274193 -0.0000000 0.4274194), wk = 0.0024570 k( 55) = ( 0.4354839 0.0000000 0.4354839), wk = 0.0024570 k( 56) = ( 0.4435484 -0.0000000 0.4435484), wk = 0.0024570 k( 57) = ( 0.4516129 0.0000000 0.4516129), wk = 0.0024570 k( 58) = ( 0.4596774 -0.0000000 0.4596774), wk = 0.0024570 k( 59) = ( 0.4677419 -0.0000000 0.4677419), wk = 0.0024570 k( 60) = ( 0.4758064 -0.0000000 0.4758065), wk = 0.0024570 k( 61) = ( 0.4838710 -0.0000000 0.4838710), wk = 0.0024570 k( 62) = ( 0.4919355 -0.0000000 0.4919355), wk = 0.0024570 k( 63) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024570 k( 64) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024570 k( 65) = ( 0.5000000 0.0080645 0.5080645), wk = 0.0024570 k( 66) = ( 0.5000000 0.0161290 0.5161290), wk = 0.0024570 k( 67) = ( 0.5000000 0.0241935 0.5241936), wk = 0.0024570 k( 68) = ( 0.5000000 0.0322581 0.5322581), wk = 0.0024570 k( 69) = ( 0.5000000 0.0403226 0.5403226), wk = 0.0024570 k( 70) = ( 0.5000000 0.0483871 0.5483871), wk = 0.0024570 k( 71) = ( 0.5000000 0.0564516 0.5564516), wk = 0.0024570 k( 72) = ( 0.5000000 0.0645161 0.5645161), wk = 0.0024570 k( 73) = ( 0.5000000 0.0725806 0.5725807), wk = 0.0024570 k( 74) = ( 0.5000000 0.0806452 0.5806452), wk = 0.0024570 k( 75) = ( 0.5000000 0.0887097 0.5887097), wk = 0.0024570 k( 76) = ( 0.5000000 0.0967742 0.5967742), wk = 0.0024570 k( 77) = ( 0.5000000 0.1048387 0.6048387), wk = 0.0024570 k( 78) = ( 0.5000000 0.1129032 0.6129032), wk = 0.0024570 k( 79) = ( 0.5000000 0.1209677 0.6209677), wk = 0.0024570 k( 80) = ( 0.5000000 0.1290323 0.6290323), wk = 0.0024570 k( 81) = ( 0.5000000 0.1370968 0.6370968), wk = 0.0024570 k( 82) = ( 0.5000000 0.1451613 0.6451613), wk = 0.0024570 k( 83) = ( 0.5000000 0.1532258 0.6532258), wk = 0.0024570 k( 84) = ( 0.5000000 0.1612903 0.6612903), wk = 0.0024570 k( 85) = ( 0.5000000 0.1693548 0.6693548), wk = 0.0024570 k( 86) = ( 0.5000000 0.1774194 0.6774194), wk = 0.0024570 k( 87) = ( 0.5000000 0.1854839 0.6854839), wk = 0.0024570 k( 88) = ( 0.5000000 0.1935484 0.6935484), wk = 0.0024570 k( 89) = ( 0.5000000 0.2016129 0.7016129), wk = 0.0024570 k( 90) = ( 0.5000000 0.2096774 0.7096774), wk = 0.0024570 k( 91) = ( 0.5000000 0.2177419 0.7177419), wk = 0.0024570 k( 92) = ( 0.5000000 0.2258064 0.7258065), wk = 0.0024570 k( 93) = ( 0.5000000 0.2338710 0.7338710), wk = 0.0024570 k( 94) = ( 0.5000000 0.2419355 0.7419355), wk = 0.0024570 k( 95) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024570 k( 96) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024570 k( 97) = ( 0.4943182 0.2556818 0.7500000), wk = 0.0024570 k( 98) = ( 0.4886364 0.2613636 0.7500000), wk = 0.0024570 k( 99) = ( 0.4829545 0.2670455 0.7500000), wk = 0.0024570 k( 100) = ( 0.4772727 0.2727273 0.7500000), wk = 0.0024570 k( 101) = ( 0.4715909 0.2784091 0.7500000), wk = 0.0024570 k( 102) = ( 0.4659091 0.2840909 0.7500000), wk = 0.0024570 k( 103) = ( 0.4602273 0.2897727 0.7500000), wk = 0.0024570 k( 104) = ( 0.4545455 0.2954546 0.7500000), wk = 0.0024570 k( 105) = ( 0.4488636 0.3011364 0.7500000), wk = 0.0024570 k( 106) = ( 0.4431818 0.3068182 0.7500000), wk = 0.0024570 k( 107) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0024570 k( 108) = ( 0.4318182 0.3181818 0.7500000), wk = 0.0024570 k( 109) = ( 0.4261364 0.3238636 0.7500000), wk = 0.0024570 k( 110) = ( 0.4204545 0.3295455 0.7500000), wk = 0.0024570 k( 111) = ( 0.4147727 0.3352273 0.7500000), wk = 0.0024570 k( 112) = ( 0.4090909 0.3409091 0.7500000), wk = 0.0024570 k( 113) = ( 0.4034091 0.3465909 0.7500000), wk = 0.0024570 k( 114) = ( 0.3977273 0.3522727 0.7500000), wk = 0.0024570 k( 115) = ( 0.3920455 0.3579546 0.7500000), wk = 0.0024570 k( 116) = ( 0.3863636 0.3636364 0.7500000), wk = 0.0024570 k( 117) = ( 0.3806818 0.3693182 0.7500000), wk = 0.0024570 k( 118) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0024570 k( 119) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0024570 k( 120) = ( 0.3692308 0.3692308 0.7384615), wk = 0.0024570 k( 121) = ( 0.3634615 0.3634615 0.7269231), wk = 0.0024570 k( 122) = ( 0.3576923 0.3576923 0.7153846), wk = 0.0024570 k( 123) = ( 0.3519231 0.3519231 0.7038462), wk = 0.0024570 k( 124) = ( 0.3461538 0.3461538 0.6923077), wk = 0.0024570 k( 125) = ( 0.3403846 0.3403846 0.6807692), wk = 0.0024570 k( 126) = ( 0.3346154 0.3346154 0.6692308), wk = 0.0024570 k( 127) = ( 0.3288462 0.3288462 0.6576923), wk = 0.0024570 k( 128) = ( 0.3230769 0.3230769 0.6461539), wk = 0.0024570 k( 129) = ( 0.3173077 0.3173077 0.6346154), wk = 0.0024570 k( 130) = ( 0.3115385 0.3115385 0.6230769), wk = 0.0024570 k( 131) = ( 0.3057692 0.3057692 0.6115385), wk = 0.0024570 k( 132) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0024570 k( 133) = ( 0.2942308 0.2942308 0.5884615), wk = 0.0024570 k( 134) = ( 0.2884615 0.2884615 0.5769231), wk = 0.0024570 k( 135) = ( 0.2826923 0.2826923 0.5653846), wk = 0.0024570 k( 136) = ( 0.2769231 0.2769231 0.5538462), wk = 0.0024570 k( 137) = ( 0.2711538 0.2711538 0.5423077), wk = 0.0024570 k( 138) = ( 0.2653846 0.2653846 0.5307692), wk = 0.0024570 k( 139) = ( 0.2596154 0.2596154 0.5192308), wk = 0.0024570 k( 140) = ( 0.2538461 0.2538462 0.5076923), wk = 0.0024570 k( 141) = ( 0.2480769 0.2480769 0.4961539), wk = 0.0024570 k( 142) = ( 0.2423077 0.2423077 0.4846154), wk = 0.0024570 k( 143) = ( 0.2365385 0.2365385 0.4730769), wk = 0.0024570 k( 144) = ( 0.2307692 0.2307692 0.4615385), wk = 0.0024570 k( 145) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0024570 k( 146) = ( 0.2192308 0.2192308 0.4384615), wk = 0.0024570 k( 147) = ( 0.2134615 0.2134615 0.4269231), wk = 0.0024570 k( 148) = ( 0.2076923 0.2076923 0.4153846), wk = 0.0024570 k( 149) = ( 0.2019231 0.2019231 0.4038462), wk = 0.0024570 k( 150) = ( 0.1961538 0.1961539 0.3923077), wk = 0.0024570 k( 151) = ( 0.1903846 0.1903846 0.3807692), wk = 0.0024570 k( 152) = ( 0.1846154 0.1846154 0.3692308), wk = 0.0024570 k( 153) = ( 0.1788462 0.1788462 0.3576923), wk = 0.0024570 k( 154) = ( 0.1730769 0.1730769 0.3461539), wk = 0.0024570 k( 155) = ( 0.1673077 0.1673077 0.3346154), wk = 0.0024570 k( 156) = ( 0.1615385 0.1615385 0.3230769), wk = 0.0024570 k( 157) = ( 0.1557692 0.1557692 0.3115385), wk = 0.0024570 k( 158) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0024570 k( 159) = ( 0.1442308 0.1442308 0.2884615), wk = 0.0024570 k( 160) = ( 0.1384615 0.1384615 0.2769231), wk = 0.0024570 k( 161) = ( 0.1326923 0.1326923 0.2653846), wk = 0.0024570 k( 162) = ( 0.1269231 0.1269231 0.2538462), wk = 0.0024570 k( 163) = ( 0.1211538 0.1211539 0.2423077), wk = 0.0024570 k( 164) = ( 0.1153846 0.1153846 0.2307692), wk = 0.0024570 k( 165) = ( 0.1096154 0.1096154 0.2192308), wk = 0.0024570 k( 166) = ( 0.1038461 0.1038462 0.2076923), wk = 0.0024570 k( 167) = ( 0.0980769 0.0980769 0.1961539), wk = 0.0024570 k( 168) = ( 0.0923077 0.0923077 0.1846154), wk = 0.0024570 k( 169) = ( 0.0865385 0.0865385 0.1730769), wk = 0.0024570 k( 170) = ( 0.0807692 0.0807692 0.1615385), wk = 0.0024570 k( 171) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0024570 k( 172) = ( 0.0692308 0.0692308 0.1384615), wk = 0.0024570 k( 173) = ( 0.0634615 0.0634615 0.1269231), wk = 0.0024570 k( 174) = ( 0.0576923 0.0576923 0.1153846), wk = 0.0024570 k( 175) = ( 0.0519231 0.0519231 0.1038462), wk = 0.0024570 k( 176) = ( 0.0461539 0.0461539 0.0923077), wk = 0.0024570 k( 177) = ( 0.0403846 0.0403846 0.0807692), wk = 0.0024570 k( 178) = ( 0.0346154 0.0346154 0.0692308), wk = 0.0024570 k( 179) = ( 0.0288462 0.0288462 0.0576923), wk = 0.0024570 k( 180) = ( 0.0230769 0.0230769 0.0461539), wk = 0.0024570 k( 181) = ( 0.0173077 0.0173077 0.0346154), wk = 0.0024570 k( 182) = ( 0.0115385 0.0115385 0.0230769), wk = 0.0024570 k( 183) = ( 0.0057692 0.0057692 0.0115385), wk = 0.0024570 k( 184) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024570 k( 185) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024570 k( 186) = ( 0.0094340 0.0094340 0.0094340), wk = 0.0024570 k( 187) = ( 0.0188679 0.0188679 0.0188679), wk = 0.0024570 k( 188) = ( 0.0283019 0.0283019 0.0283019), wk = 0.0024570 k( 189) = ( 0.0377359 0.0377359 0.0377359), wk = 0.0024570 k( 190) = ( 0.0471698 0.0471698 0.0471698), wk = 0.0024570 k( 191) = ( 0.0566038 0.0566038 0.0566038), wk = 0.0024570 k( 192) = ( 0.0660377 0.0660377 0.0660377), wk = 0.0024570 k( 193) = ( 0.0754717 0.0754717 0.0754717), wk = 0.0024570 k( 194) = ( 0.0849057 0.0849057 0.0849057), wk = 0.0024570 k( 195) = ( 0.0943396 0.0943396 0.0943396), wk = 0.0024570 k( 196) = ( 0.1037736 0.1037736 0.1037736), wk = 0.0024570 k( 197) = ( 0.1132076 0.1132076 0.1132076), wk = 0.0024570 k( 198) = ( 0.1226415 0.1226415 0.1226415), wk = 0.0024570 k( 199) = ( 0.1320755 0.1320755 0.1320755), wk = 0.0024570 k( 200) = ( 0.1415094 0.1415094 0.1415094), wk = 0.0024570 k( 201) = ( 0.1509434 0.1509434 0.1509434), wk = 0.0024570 k( 202) = ( 0.1603774 0.1603774 0.1603774), wk = 0.0024570 k( 203) = ( 0.1698113 0.1698113 0.1698113), wk = 0.0024570 k( 204) = ( 0.1792453 0.1792453 0.1792453), wk = 0.0024570 k( 205) = ( 0.1886792 0.1886793 0.1886793), wk = 0.0024570 k( 206) = ( 0.1981132 0.1981132 0.1981132), wk = 0.0024570 k( 207) = ( 0.2075472 0.2075472 0.2075472), wk = 0.0024570 k( 208) = ( 0.2169811 0.2169811 0.2169811), wk = 0.0024570 k( 209) = ( 0.2264151 0.2264151 0.2264151), wk = 0.0024570 k( 210) = ( 0.2358491 0.2358491 0.2358491), wk = 0.0024570 k( 211) = ( 0.2452830 0.2452830 0.2452830), wk = 0.0024570 k( 212) = ( 0.2547170 0.2547170 0.2547170), wk = 0.0024570 k( 213) = ( 0.2641509 0.2641509 0.2641509), wk = 0.0024570 k( 214) = ( 0.2735849 0.2735849 0.2735849), wk = 0.0024570 k( 215) = ( 0.2830189 0.2830189 0.2830189), wk = 0.0024570 k( 216) = ( 0.2924528 0.2924528 0.2924528), wk = 0.0024570 k( 217) = ( 0.3018868 0.3018868 0.3018868), wk = 0.0024570 k( 218) = ( 0.3113207 0.3113208 0.3113208), wk = 0.0024570 k( 219) = ( 0.3207547 0.3207547 0.3207547), wk = 0.0024570 k( 220) = ( 0.3301887 0.3301887 0.3301887), wk = 0.0024570 k( 221) = ( 0.3396226 0.3396226 0.3396226), wk = 0.0024570 k( 222) = ( 0.3490566 0.3490566 0.3490566), wk = 0.0024570 k( 223) = ( 0.3584906 0.3584906 0.3584906), wk = 0.0024570 k( 224) = ( 0.3679245 0.3679245 0.3679245), wk = 0.0024570 k( 225) = ( 0.3773585 0.3773585 0.3773585), wk = 0.0024570 k( 226) = ( 0.3867925 0.3867925 0.3867925), wk = 0.0024570 k( 227) = ( 0.3962264 0.3962264 0.3962264), wk = 0.0024570 k( 228) = ( 0.4056604 0.4056604 0.4056604), wk = 0.0024570 k( 229) = ( 0.4150943 0.4150943 0.4150943), wk = 0.0024570 k( 230) = ( 0.4245283 0.4245283 0.4245283), wk = 0.0024570 k( 231) = ( 0.4339623 0.4339623 0.4339623), wk = 0.0024570 k( 232) = ( 0.4433962 0.4433962 0.4433962), wk = 0.0024570 k( 233) = ( 0.4528302 0.4528302 0.4528302), wk = 0.0024570 k( 234) = ( 0.4622641 0.4622642 0.4622642), wk = 0.0024570 k( 235) = ( 0.4716981 0.4716981 0.4716981), wk = 0.0024570 k( 236) = ( 0.4811321 0.4811321 0.4811321), wk = 0.0024570 k( 237) = ( 0.4905660 0.4905660 0.4905660), wk = 0.0024570 k( 238) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024570 k( 239) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024570 k( 240) = ( 0.5032895 0.4934211 0.5032895), wk = 0.0024570 k( 241) = ( 0.5065789 0.4868421 0.5065790), wk = 0.0024570 k( 242) = ( 0.5098684 0.4802632 0.5098684), wk = 0.0024570 k( 243) = ( 0.5131579 0.4736842 0.5131579), wk = 0.0024570 k( 244) = ( 0.5164474 0.4671053 0.5164474), wk = 0.0024570 k( 245) = ( 0.5197368 0.4605263 0.5197368), wk = 0.0024570 k( 246) = ( 0.5230263 0.4539474 0.5230263), wk = 0.0024570 k( 247) = ( 0.5263158 0.4473684 0.5263158), wk = 0.0024570 k( 248) = ( 0.5296053 0.4407895 0.5296053), wk = 0.0024570 k( 249) = ( 0.5328947 0.4342105 0.5328947), wk = 0.0024570 k( 250) = ( 0.5361842 0.4276316 0.5361842), wk = 0.0024570 k( 251) = ( 0.5394737 0.4210526 0.5394737), wk = 0.0024570 k( 252) = ( 0.5427632 0.4144737 0.5427632), wk = 0.0024570 k( 253) = ( 0.5460526 0.4078947 0.5460526), wk = 0.0024570 k( 254) = ( 0.5493421 0.4013158 0.5493421), wk = 0.0024570 k( 255) = ( 0.5526316 0.3947368 0.5526316), wk = 0.0024570 k( 256) = ( 0.5559211 0.3881579 0.5559211), wk = 0.0024570 k( 257) = ( 0.5592105 0.3815790 0.5592105), wk = 0.0024570 k( 258) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0024570 k( 259) = ( 0.5657895 0.3684211 0.5657895), wk = 0.0024570 k( 260) = ( 0.5690789 0.3618421 0.5690790), wk = 0.0024570 k( 261) = ( 0.5723684 0.3552632 0.5723684), wk = 0.0024570 k( 262) = ( 0.5756579 0.3486842 0.5756579), wk = 0.0024570 k( 263) = ( 0.5789474 0.3421053 0.5789474), wk = 0.0024570 k( 264) = ( 0.5822368 0.3355263 0.5822368), wk = 0.0024570 k( 265) = ( 0.5855263 0.3289474 0.5855263), wk = 0.0024570 k( 266) = ( 0.5888158 0.3223684 0.5888158), wk = 0.0024570 k( 267) = ( 0.5921053 0.3157895 0.5921053), wk = 0.0024570 k( 268) = ( 0.5953947 0.3092105 0.5953947), wk = 0.0024570 k( 269) = ( 0.5986842 0.3026316 0.5986842), wk = 0.0024570 k( 270) = ( 0.6019737 0.2960526 0.6019737), wk = 0.0024570 k( 271) = ( 0.6052632 0.2894737 0.6052632), wk = 0.0024570 k( 272) = ( 0.6085526 0.2828947 0.6085526), wk = 0.0024570 k( 273) = ( 0.6118421 0.2763158 0.6118421), wk = 0.0024570 k( 274) = ( 0.6151316 0.2697368 0.6151316), wk = 0.0024570 k( 275) = ( 0.6184211 0.2631579 0.6184211), wk = 0.0024570 k( 276) = ( 0.6217105 0.2565789 0.6217105), wk = 0.0024570 k( 277) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0024570 k( 278) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0024570 k( 279) = ( 0.6193182 0.2500000 0.6306818), wk = 0.0024570 k( 280) = ( 0.6136364 0.2500000 0.6363636), wk = 0.0024570 k( 281) = ( 0.6079545 0.2500000 0.6420455), wk = 0.0024570 k( 282) = ( 0.6022727 0.2500000 0.6477273), wk = 0.0024570 k( 283) = ( 0.5965909 0.2500000 0.6534091), wk = 0.0024570 k( 284) = ( 0.5909091 0.2500000 0.6590909), wk = 0.0024570 k( 285) = ( 0.5852273 0.2500000 0.6647727), wk = 0.0024570 k( 286) = ( 0.5795455 0.2500000 0.6704546), wk = 0.0024570 k( 287) = ( 0.5738636 0.2500000 0.6761364), wk = 0.0024570 k( 288) = ( 0.5681818 0.2500000 0.6818182), wk = 0.0024570 k( 289) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0024570 k( 290) = ( 0.5568182 0.2500000 0.6931818), wk = 0.0024570 k( 291) = ( 0.5511364 0.2500000 0.6988636), wk = 0.0024570 k( 292) = ( 0.5454545 0.2500000 0.7045455), wk = 0.0024570 k( 293) = ( 0.5397727 0.2500000 0.7102273), wk = 0.0024570 k( 294) = ( 0.5340909 0.2500000 0.7159091), wk = 0.0024570 k( 295) = ( 0.5284091 0.2500000 0.7215909), wk = 0.0024570 k( 296) = ( 0.5227273 0.2500000 0.7272727), wk = 0.0024570 k( 297) = ( 0.5170455 0.2500000 0.7329546), wk = 0.0024570 k( 298) = ( 0.5113636 0.2500000 0.7386364), wk = 0.0024570 k( 299) = ( 0.5056818 0.2500000 0.7443182), wk = 0.0024570 k( 300) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024570 k( 301) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024570 k( 302) = ( 0.5000000 0.2556818 0.7443182), wk = 0.0024570 k( 303) = ( 0.5000000 0.2613636 0.7386364), wk = 0.0024570 k( 304) = ( 0.5000000 0.2670455 0.7329546), wk = 0.0024570 k( 305) = ( 0.5000000 0.2727273 0.7272727), wk = 0.0024570 k( 306) = ( 0.5000000 0.2784091 0.7215909), wk = 0.0024570 k( 307) = ( 0.5000000 0.2840909 0.7159091), wk = 0.0024570 k( 308) = ( 0.5000000 0.2897727 0.7102273), wk = 0.0024570 k( 309) = ( 0.5000000 0.2954546 0.7045455), wk = 0.0024570 k( 310) = ( 0.5000000 0.3011364 0.6988636), wk = 0.0024570 k( 311) = ( 0.5000000 0.3068182 0.6931818), wk = 0.0024570 k( 312) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0024570 k( 313) = ( 0.5000000 0.3181818 0.6818182), wk = 0.0024570 k( 314) = ( 0.5000000 0.3238636 0.6761364), wk = 0.0024570 k( 315) = ( 0.5000000 0.3295455 0.6704546), wk = 0.0024570 k( 316) = ( 0.5000000 0.3352273 0.6647727), wk = 0.0024570 k( 317) = ( 0.5000000 0.3409091 0.6590909), wk = 0.0024570 k( 318) = ( 0.5000000 0.3465909 0.6534091), wk = 0.0024570 k( 319) = ( 0.5000000 0.3522727 0.6477273), wk = 0.0024570 k( 320) = ( 0.5000000 0.3579545 0.6420455), wk = 0.0024570 k( 321) = ( 0.5000000 0.3636364 0.6363636), wk = 0.0024570 k( 322) = ( 0.5000000 0.3693182 0.6306818), wk = 0.0024570 k( 323) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0024570 k( 324) = ( 0.5000000 0.3806818 0.6193182), wk = 0.0024570 k( 325) = ( 0.5000000 0.3863636 0.6136364), wk = 0.0024570 k( 326) = ( 0.5000000 0.3920455 0.6079546), wk = 0.0024570 k( 327) = ( 0.5000000 0.3977273 0.6022727), wk = 0.0024570 k( 328) = ( 0.5000000 0.4034091 0.5965909), wk = 0.0024570 k( 329) = ( 0.5000000 0.4090909 0.5909091), wk = 0.0024570 k( 330) = ( 0.5000000 0.4147727 0.5852273), wk = 0.0024570 k( 331) = ( 0.5000000 0.4204545 0.5795455), wk = 0.0024570 k( 332) = ( 0.5000000 0.4261364 0.5738636), wk = 0.0024570 k( 333) = ( 0.5000000 0.4318182 0.5681818), wk = 0.0024570 k( 334) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0024570 k( 335) = ( 0.5000000 0.4431818 0.5568182), wk = 0.0024570 k( 336) = ( 0.5000000 0.4488636 0.5511364), wk = 0.0024570 k( 337) = ( 0.5000000 0.4545455 0.5454546), wk = 0.0024570 k( 338) = ( 0.5000000 0.4602273 0.5397727), wk = 0.0024570 k( 339) = ( 0.5000000 0.4659091 0.5340909), wk = 0.0024570 k( 340) = ( 0.5000000 0.4715909 0.5284091), wk = 0.0024570 k( 341) = ( 0.5000000 0.4772727 0.5227273), wk = 0.0024570 k( 342) = ( 0.5000000 0.4829545 0.5170455), wk = 0.0024570 k( 343) = ( 0.5000000 0.4886364 0.5113636), wk = 0.0024570 k( 344) = ( 0.5000000 0.4943182 0.5056818), wk = 0.0024570 k( 345) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024570 k( 346) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024570 k( 347) = ( 0.4967105 0.4967105 0.5065790), wk = 0.0024570 k( 348) = ( 0.4934211 0.4934211 0.5131579), wk = 0.0024570 k( 349) = ( 0.4901316 0.4901316 0.5197368), wk = 0.0024570 k( 350) = ( 0.4868421 0.4868421 0.5263158), wk = 0.0024570 k( 351) = ( 0.4835526 0.4835526 0.5328947), wk = 0.0024570 k( 352) = ( 0.4802632 0.4802632 0.5394737), wk = 0.0024570 k( 353) = ( 0.4769737 0.4769737 0.5460526), wk = 0.0024570 k( 354) = ( 0.4736842 0.4736842 0.5526316), wk = 0.0024570 k( 355) = ( 0.4703947 0.4703947 0.5592105), wk = 0.0024570 k( 356) = ( 0.4671053 0.4671053 0.5657895), wk = 0.0024570 k( 357) = ( 0.4638158 0.4638158 0.5723684), wk = 0.0024570 k( 358) = ( 0.4605263 0.4605263 0.5789474), wk = 0.0024570 k( 359) = ( 0.4572368 0.4572368 0.5855263), wk = 0.0024570 k( 360) = ( 0.4539474 0.4539474 0.5921053), wk = 0.0024570 k( 361) = ( 0.4506579 0.4506579 0.5986842), wk = 0.0024570 k( 362) = ( 0.4473684 0.4473684 0.6052632), wk = 0.0024570 k( 363) = ( 0.4440789 0.4440789 0.6118421), wk = 0.0024570 k( 364) = ( 0.4407895 0.4407895 0.6184211), wk = 0.0024570 k( 365) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0024570 k( 366) = ( 0.4342105 0.4342105 0.6315790), wk = 0.0024570 k( 367) = ( 0.4309211 0.4309211 0.6381579), wk = 0.0024570 k( 368) = ( 0.4276316 0.4276316 0.6447368), wk = 0.0024570 k( 369) = ( 0.4243421 0.4243421 0.6513158), wk = 0.0024570 k( 370) = ( 0.4210526 0.4210526 0.6578947), wk = 0.0024570 k( 371) = ( 0.4177632 0.4177632 0.6644737), wk = 0.0024570 k( 372) = ( 0.4144737 0.4144737 0.6710526), wk = 0.0024570 k( 373) = ( 0.4111842 0.4111842 0.6776316), wk = 0.0024570 k( 374) = ( 0.4078947 0.4078947 0.6842105), wk = 0.0024570 k( 375) = ( 0.4046053 0.4046053 0.6907895), wk = 0.0024570 k( 376) = ( 0.4013158 0.4013158 0.6973684), wk = 0.0024570 k( 377) = ( 0.3980263 0.3980263 0.7039474), wk = 0.0024570 k( 378) = ( 0.3947368 0.3947368 0.7105263), wk = 0.0024570 k( 379) = ( 0.3914474 0.3914474 0.7171053), wk = 0.0024570 k( 380) = ( 0.3881579 0.3881579 0.7236842), wk = 0.0024570 k( 381) = ( 0.3848684 0.3848684 0.7302632), wk = 0.0024570 k( 382) = ( 0.3815789 0.3815790 0.7368421), wk = 0.0024570 k( 383) = ( 0.3782895 0.3782895 0.7434211), wk = 0.0024570 k( 384) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0024570 k( 385) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0024570 k( 386) = ( 0.6193182 0.2386364 0.6193182), wk = 0.0024570 k( 387) = ( 0.6136364 0.2272727 0.6136364), wk = 0.0024570 k( 388) = ( 0.6079545 0.2159091 0.6079546), wk = 0.0024570 k( 389) = ( 0.6022727 0.2045454 0.6022727), wk = 0.0024570 k( 390) = ( 0.5965909 0.1931818 0.5965909), wk = 0.0024570 k( 391) = ( 0.5909091 0.1818182 0.5909091), wk = 0.0024570 k( 392) = ( 0.5852273 0.1704546 0.5852273), wk = 0.0024570 k( 393) = ( 0.5795455 0.1590909 0.5795455), wk = 0.0024570 k( 394) = ( 0.5738636 0.1477273 0.5738636), wk = 0.0024570 k( 395) = ( 0.5681818 0.1363636 0.5681818), wk = 0.0024570 k( 396) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0024570 k( 397) = ( 0.5568182 0.1136364 0.5568182), wk = 0.0024570 k( 398) = ( 0.5511364 0.1022727 0.5511364), wk = 0.0024570 k( 399) = ( 0.5454545 0.0909091 0.5454546), wk = 0.0024570 k( 400) = ( 0.5397727 0.0795455 0.5397727), wk = 0.0024570 k( 401) = ( 0.5340909 0.0681818 0.5340909), wk = 0.0024570 k( 402) = ( 0.5284091 0.0568182 0.5284091), wk = 0.0024570 k( 403) = ( 0.5227273 0.0454546 0.5227273), wk = 0.0024570 k( 404) = ( 0.5170455 0.0340909 0.5170455), wk = 0.0024570 k( 405) = ( 0.5113636 0.0227273 0.5113636), wk = 0.0024570 k( 406) = ( 0.5056818 0.0113636 0.5056818), wk = 0.0024570 k( 407) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024570 Dense grid: 35053 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 9985 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 80, 24) NL pseudopotentials 0.03 Mb ( 40, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 974) G-vector shells 0.00 Mb ( 294) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 80, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) The potential is recalculated from file : ./PtO.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.8 secs Computing kpt #: 2 total cpu time spent up to now is 1.9 secs Computing kpt #: 3 total cpu time spent up to now is 2.0 secs Computing kpt #: 4 total cpu time spent up to now is 2.1 secs Computing kpt #: 5 total cpu time spent up to now is 2.2 secs Computing kpt #: 6 total cpu time spent up to now is 2.4 secs Computing kpt #: 7 total cpu time spent up to now is 2.5 secs Computing kpt #: 8 total cpu time spent up to now is 2.6 secs Computing kpt #: 9 total cpu time spent up to now is 2.7 secs Computing kpt #: 10 total cpu time spent up to now is 2.8 secs Computing kpt #: 11 total cpu time spent up to now is 3.0 secs Computing kpt #: 12 total cpu time spent up to now is 3.1 secs Computing kpt #: 13 total cpu time spent up to now is 3.2 secs Computing kpt #: 14 total cpu time spent up to now is 3.4 secs Computing kpt #: 15 total cpu time spent up to now is 3.5 secs Computing kpt #: 16 total cpu time spent up to now is 3.7 secs Computing kpt #: 17 total cpu time spent up to now is 3.8 secs Computing kpt #: 18 total cpu time spent up to now is 4.1 secs Computing kpt #: 19 total cpu time spent up to now is 4.2 secs Computing kpt #: 20 total cpu time spent up to now is 4.4 secs Computing kpt #: 21 total cpu time spent up to now is 4.5 secs Computing kpt #: 22 total cpu time spent up to now is 4.7 secs Computing kpt #: 23 total cpu time spent up to now is 4.8 secs Computing kpt #: 24 total cpu time spent up to now is 4.9 secs Computing kpt #: 25 total cpu time spent up to now is 5.0 secs Computing kpt #: 26 total cpu time spent up to now is 5.1 secs Computing kpt #: 27 total cpu time spent up to now is 5.2 secs Computing kpt #: 28 total cpu time spent up to now is 5.3 secs Computing kpt #: 29 total cpu time spent up to now is 5.4 secs Computing kpt #: 30 total cpu time spent up to now is 5.5 secs Computing kpt #: 31 total cpu time spent up to now is 5.6 secs Computing kpt #: 32 total cpu time spent up to now is 5.7 secs Computing kpt #: 33 total cpu time spent up to now is 5.8 secs Computing kpt #: 34 total cpu time spent up to now is 5.9 secs Computing kpt #: 35 total cpu time spent up to now is 6.0 secs Computing kpt #: 36 total cpu time spent up to now is 6.1 secs Computing kpt #: 37 total cpu time spent up to now is 6.2 secs Computing kpt #: 38 total cpu time spent up to now is 6.3 secs Computing kpt #: 39 total cpu time spent up to now is 6.4 secs Computing kpt #: 40 total cpu time spent up to now is 6.5 secs Computing kpt #: 41 total cpu time spent up to now is 6.6 secs Computing kpt #: 42 total cpu time spent up to now is 6.7 secs Computing kpt #: 43 total cpu time spent up to now is 6.8 secs Computing kpt #: 44 total cpu time spent up to now is 6.9 secs Computing kpt #: 45 total cpu time spent up to now is 6.9 secs Computing kpt #: 46 total cpu time spent up to now is 7.0 secs Computing kpt #: 47 total cpu time spent up to now is 7.1 secs Computing kpt #: 48 total cpu time spent up to now is 7.2 secs Computing kpt #: 49 total cpu time spent up to now is 7.3 secs Computing kpt #: 50 total cpu time spent up to now is 7.4 secs Computing kpt #: 51 total cpu time spent up to now is 7.5 secs Computing kpt #: 52 total cpu time spent up to now is 7.6 secs Computing kpt #: 53 total cpu time spent up to now is 7.7 secs Computing kpt #: 54 total cpu time spent up to now is 7.7 secs Computing kpt #: 55 total cpu time spent up to now is 7.8 secs Computing kpt #: 56 total cpu time spent up to now is 7.9 secs Computing kpt #: 57 total cpu time spent up to now is 8.0 secs Computing kpt #: 58 total cpu time spent up to now is 8.1 secs Computing kpt #: 59 total cpu time spent up to now is 8.2 secs Computing kpt #: 60 total cpu time spent up to now is 8.3 secs Computing kpt #: 61 total cpu time spent up to now is 8.3 secs Computing kpt #: 62 total cpu time spent up to now is 8.4 secs Computing kpt #: 63 total cpu time spent up to now is 8.5 secs Computing kpt #: 64 total cpu time spent up to now is 8.6 secs Computing kpt #: 65 total cpu time spent up to now is 8.7 secs Computing kpt #: 66 total cpu time spent up to now is 8.8 secs Computing kpt #: 67 total cpu time spent up to now is 8.9 secs Computing kpt #: 68 total cpu time spent up to now is 9.0 secs Computing kpt #: 69 total cpu time spent up to now is 9.1 secs Computing kpt #: 70 total cpu time spent up to now is 9.2 secs Computing kpt #: 71 total cpu time spent up to now is 9.3 secs Computing kpt #: 72 total cpu time spent up to now is 9.4 secs Computing kpt #: 73 total cpu time spent up to now is 9.5 secs Computing kpt #: 74 total cpu time spent up to now is 9.6 secs Computing kpt #: 75 total cpu time spent up to now is 9.7 secs Computing kpt #: 76 total cpu time spent up to now is 9.8 secs Computing kpt #: 77 total cpu time spent up to now is 9.9 secs Computing kpt #: 78 total cpu time spent up to now is 10.0 secs Computing kpt #: 79 total cpu time spent up to now is 10.1 secs Computing kpt #: 80 total cpu time spent up to now is 10.2 secs Computing kpt #: 81 total cpu time spent up to now is 10.4 secs Computing kpt #: 82 total cpu time spent up to now is 10.5 secs Computing kpt #: 83 total cpu time spent up to now is 10.6 secs Computing kpt #: 84 total cpu time spent up to now is 10.7 secs Computing kpt #: 85 total cpu time spent up to now is 10.8 secs Computing kpt #: 86 total cpu time spent up to now is 10.9 secs Computing kpt #: 87 total cpu time spent up to now is 11.0 secs Computing kpt #: 88 total cpu time spent up to now is 11.1 secs Computing kpt #: 89 total cpu time spent up to now is 11.2 secs Computing kpt #: 90 total cpu time spent up to now is 11.3 secs Computing kpt #: 91 total cpu time spent up to now is 11.4 secs Computing kpt #: 92 total cpu time spent up to now is 11.5 secs Computing kpt #: 93 total cpu time spent up to now is 11.5 secs Computing kpt #: 94 total cpu time spent up to now is 11.6 secs Computing kpt #: 95 total cpu time spent up to now is 11.7 secs Computing kpt #: 96 total cpu time spent up to now is 11.8 secs Computing kpt #: 97 total cpu time spent up to now is 11.9 secs Computing kpt #: 98 total cpu time spent up to now is 12.0 secs Computing kpt #: 99 total cpu time spent up to now is 12.1 secs Computing kpt #: 100 total cpu time spent up to now is 12.2 secs Computing kpt #: 101 total cpu time spent up to now is 12.3 secs Computing kpt #: 102 total cpu time spent up to now is 12.4 secs Computing kpt #: 103 total cpu time spent up to now is 12.5 secs Computing kpt #: 104 total cpu time spent up to now is 12.6 secs Computing kpt #: 105 total cpu time spent up to now is 12.7 secs Computing kpt #: 106 total cpu time spent up to now is 12.8 secs Computing kpt #: 107 total cpu time spent up to now is 12.9 secs Computing kpt #: 108 total cpu time spent up to now is 13.0 secs Computing kpt #: 109 total cpu time spent up to now is 13.0 secs Computing kpt #: 110 total cpu time spent up to now is 13.1 secs Computing kpt #: 111 total cpu time spent up to now is 13.2 secs Computing kpt #: 112 total cpu time spent up to now is 13.3 secs Computing kpt #: 113 total cpu time spent up to now is 13.4 secs Computing kpt #: 114 total cpu time spent up to now is 13.5 secs Computing kpt #: 115 total cpu time spent up to now is 13.6 secs Computing kpt #: 116 total cpu time spent up to now is 13.6 secs Computing kpt #: 117 total cpu time spent up to now is 13.7 secs Computing kpt #: 118 total cpu time spent up to now is 13.8 secs Computing kpt #: 119 total cpu time spent up to now is 13.9 secs Computing kpt #: 120 total cpu time spent up to now is 14.0 secs Computing kpt #: 121 total cpu time spent up to now is 14.2 secs Computing kpt #: 122 total cpu time spent up to now is 14.3 secs Computing kpt #: 123 total cpu time spent up to now is 14.3 secs Computing kpt #: 124 total cpu time spent up to now is 14.4 secs Computing kpt #: 125 total cpu time spent up to now is 14.5 secs Computing kpt #: 126 total cpu time spent up to now is 14.6 secs Computing kpt #: 127 total cpu time spent up to now is 14.7 secs Computing kpt #: 128 total cpu time spent up to now is 14.8 secs Computing kpt #: 129 total cpu time spent up to now is 14.9 secs Computing kpt #: 130 total cpu time spent up to now is 14.9 secs Computing kpt #: 131 total cpu time spent up to now is 15.0 secs Computing kpt #: 132 total cpu time spent up to now is 15.1 secs Computing kpt #: 133 total cpu time spent up to now is 15.2 secs Computing kpt #: 134 total cpu time spent up to now is 15.3 secs Computing kpt #: 135 total cpu time spent up to now is 15.4 secs Computing kpt #: 136 total cpu time spent up to now is 15.5 secs Computing kpt #: 137 total cpu time spent up to now is 15.6 secs Computing kpt #: 138 total cpu time spent up to now is 15.7 secs Computing kpt #: 139 total cpu time spent up to now is 15.7 secs Computing kpt #: 140 total cpu time spent up to now is 15.8 secs Computing kpt #: 141 total cpu time spent up to now is 15.9 secs Computing kpt #: 142 total cpu time spent up to now is 16.0 secs Computing kpt #: 143 total cpu time spent up to now is 16.1 secs Computing kpt #: 144 total cpu time spent up to now is 16.2 secs Computing kpt #: 145 total cpu time spent up to now is 16.3 secs Computing kpt #: 146 total cpu time spent up to now is 16.4 secs Computing kpt #: 147 total cpu time spent up to now is 16.5 secs Computing kpt #: 148 total cpu time spent up to now is 16.6 secs Computing kpt #: 149 total cpu time spent up to now is 16.7 secs Computing kpt #: 150 total cpu time spent up to now is 16.8 secs Computing kpt #: 151 total cpu time spent up to now is 16.9 secs Computing kpt #: 152 total cpu time spent up to now is 17.0 secs Computing kpt #: 153 total cpu time spent up to now is 17.1 secs Computing kpt #: 154 total cpu time spent up to now is 17.2 secs Computing kpt #: 155 total cpu time spent up to now is 17.3 secs Computing kpt #: 156 total cpu time spent up to now is 17.4 secs Computing kpt #: 157 total cpu time spent up to now is 17.4 secs Computing kpt #: 158 total cpu time spent up to now is 17.5 secs Computing kpt #: 159 total cpu time spent up to now is 17.6 secs Computing kpt #: 160 total cpu time spent up to now is 17.7 secs Computing kpt #: 161 total cpu time spent up to now is 17.8 secs Computing kpt #: 162 total cpu time spent up to now is 17.9 secs Computing kpt #: 163 total cpu time spent up to now is 18.1 secs Computing kpt #: 164 total cpu time spent up to now is 18.2 secs Computing kpt #: 165 total cpu time spent up to now is 18.3 secs Computing kpt #: 166 total cpu time spent up to now is 18.4 secs Computing kpt #: 167 total cpu time spent up to now is 18.5 secs Computing kpt #: 168 total cpu time spent up to now is 18.6 secs Computing kpt #: 169 total cpu time spent up to now is 18.7 secs Computing kpt #: 170 total cpu time spent up to now is 18.8 secs Computing kpt #: 171 total cpu time spent up to now is 18.9 secs Computing kpt #: 172 total cpu time spent up to now is 19.0 secs Computing kpt #: 173 total cpu time spent up to now is 19.1 secs Computing kpt #: 174 total cpu time spent up to now is 19.3 secs Computing kpt #: 175 total cpu time spent up to now is 19.4 secs Computing kpt #: 176 total cpu time spent up to now is 19.5 secs Computing kpt #: 177 total cpu time spent up to now is 19.6 secs Computing kpt #: 178 total cpu time spent up to now is 19.7 secs Computing kpt #: 179 total cpu time spent up to now is 19.8 secs Computing kpt #: 180 total cpu time spent up to now is 19.9 secs Computing kpt #: 181 total cpu time spent up to now is 20.0 secs Computing kpt #: 182 total cpu time spent up to now is 20.1 secs Computing kpt #: 183 total cpu time spent up to now is 20.2 secs Computing kpt #: 184 total cpu time spent up to now is 20.4 secs Computing kpt #: 185 total cpu time spent up to now is 20.5 secs Computing kpt #: 186 total cpu time spent up to now is 20.6 secs Computing kpt #: 187 total cpu time spent up to now is 20.7 secs Computing kpt #: 188 total cpu time spent up to now is 20.8 secs Computing kpt #: 189 total cpu time spent up to now is 20.9 secs Computing kpt #: 190 total cpu time spent up to now is 21.0 secs Computing kpt #: 191 total cpu time spent up to now is 21.1 secs Computing kpt #: 192 total cpu time spent up to now is 21.2 secs Computing kpt #: 193 total cpu time spent up to now is 21.3 secs Computing kpt #: 194 total cpu time spent up to now is 21.5 secs Computing kpt #: 195 total cpu time spent up to now is 21.6 secs Computing kpt #: 196 total cpu time spent up to now is 21.7 secs Computing kpt #: 197 total cpu time spent up to now is 21.8 secs Computing kpt #: 198 total cpu time spent up to now is 21.9 secs Computing kpt #: 199 total cpu time spent up to now is 22.1 secs Computing kpt #: 200 total cpu time spent up to now is 22.2 secs Computing kpt #: 201 total cpu time spent up to now is 22.3 secs Computing kpt #: 202 total cpu time spent up to now is 22.4 secs Computing kpt #: 203 total cpu time spent up to now is 22.5 secs Computing kpt #: 204 total cpu time spent up to now is 22.6 secs Computing kpt #: 205 total cpu time spent up to now is 22.7 secs Computing kpt #: 206 total cpu time spent up to now is 22.8 secs Computing kpt #: 207 total cpu time spent up to now is 22.9 secs Computing kpt #: 208 total cpu time spent up to now is 23.0 secs Computing kpt #: 209 total cpu time spent up to now is 23.2 secs Computing kpt #: 210 total cpu time spent up to now is 23.2 secs Computing kpt #: 211 total cpu time spent up to now is 23.3 secs Computing kpt #: 212 total cpu time spent up to now is 23.4 secs Computing kpt #: 213 total cpu time spent up to now is 23.5 secs Computing kpt #: 214 total cpu time spent up to now is 23.6 secs Computing kpt #: 215 total cpu time spent up to now is 23.7 secs Computing kpt #: 216 total cpu time spent up to now is 23.8 secs Computing kpt #: 217 total cpu time spent up to now is 23.9 secs Computing kpt #: 218 total cpu time spent up to now is 24.0 secs Computing kpt #: 219 total cpu time spent up to now is 24.1 secs Computing kpt #: 220 total cpu time spent up to now is 24.2 secs Computing kpt #: 221 total cpu time spent up to now is 24.3 secs Computing kpt #: 222 total cpu time spent up to now is 24.4 secs Computing kpt #: 223 total cpu time spent up to now is 24.4 secs Computing kpt #: 224 total cpu time spent up to now is 24.5 secs Computing kpt #: 225 total cpu time spent up to now is 24.6 secs Computing kpt #: 226 total cpu time spent up to now is 24.7 secs Computing kpt #: 227 total cpu time spent up to now is 24.8 secs Computing kpt #: 228 total cpu time spent up to now is 24.9 secs Computing kpt #: 229 total cpu time spent up to now is 25.0 secs Computing kpt #: 230 total cpu time spent up to now is 25.1 secs Computing kpt #: 231 total cpu time spent up to now is 25.1 secs Computing kpt #: 232 total cpu time spent up to now is 25.2 secs Computing kpt #: 233 total cpu time spent up to now is 25.3 secs Computing kpt #: 234 total cpu time spent up to now is 25.4 secs Computing kpt #: 235 total cpu time spent up to now is 25.5 secs Computing kpt #: 236 total cpu time spent up to now is 25.6 secs Computing kpt #: 237 total cpu time spent up to now is 25.7 secs Computing kpt #: 238 total cpu time spent up to now is 25.8 secs Computing kpt #: 239 total cpu time spent up to now is 25.8 secs Computing kpt #: 240 total cpu time spent up to now is 25.9 secs Computing kpt #: 241 total cpu time spent up to now is 26.0 secs Computing kpt #: 242 total cpu time spent up to now is 26.1 secs Computing kpt #: 243 total cpu time spent up to now is 26.2 secs Computing kpt #: 244 total cpu time spent up to now is 26.3 secs Computing kpt #: 245 total cpu time spent up to now is 26.4 secs Computing kpt #: 246 total cpu time spent up to now is 26.5 secs Computing kpt #: 247 total cpu time spent up to now is 26.6 secs Computing kpt #: 248 total cpu time spent up to now is 26.7 secs Computing kpt #: 249 total cpu time spent up to now is 26.8 secs Computing kpt #: 250 total cpu time spent up to now is 26.9 secs Computing kpt #: 251 total cpu time spent up to now is 27.0 secs Computing kpt #: 252 total cpu time spent up to now is 27.1 secs Computing kpt #: 253 total cpu time spent up to now is 27.2 secs Computing kpt #: 254 total cpu time spent up to now is 27.2 secs Computing kpt #: 255 total cpu time spent up to now is 27.3 secs Computing kpt #: 256 total cpu time spent up to now is 27.4 secs Computing kpt #: 257 total cpu time spent up to now is 27.5 secs Computing kpt #: 258 total cpu time spent up to now is 27.6 secs Computing kpt #: 259 total cpu time spent up to now is 27.7 secs Computing kpt #: 260 total cpu time spent up to now is 27.8 secs Computing kpt #: 261 total cpu time spent up to now is 27.9 secs Computing kpt #: 262 total cpu time spent up to now is 28.0 secs Computing kpt #: 263 total cpu time spent up to now is 28.1 secs Computing kpt #: 264 total cpu time spent up to now is 28.2 secs Computing kpt #: 265 total cpu time spent up to now is 28.3 secs Computing kpt #: 266 total cpu time spent up to now is 28.4 secs Computing kpt #: 267 total cpu time spent up to now is 28.5 secs Computing kpt #: 268 total cpu time spent up to now is 28.5 secs Computing kpt #: 269 total cpu time spent up to now is 28.6 secs Computing kpt #: 270 total cpu time spent up to now is 28.7 secs Computing kpt #: 271 total cpu time spent up to now is 28.8 secs Computing kpt #: 272 total cpu time spent up to now is 28.9 secs Computing kpt #: 273 total cpu time spent up to now is 29.0 secs Computing kpt #: 274 total cpu time spent up to now is 29.1 secs Computing kpt #: 275 total cpu time spent up to now is 29.1 secs Computing kpt #: 276 total cpu time spent up to now is 29.2 secs Computing kpt #: 277 total cpu time spent up to now is 29.3 secs Computing kpt #: 278 total cpu time spent up to now is 29.4 secs Computing kpt #: 279 total cpu time spent up to now is 29.5 secs Computing kpt #: 280 total cpu time spent up to now is 29.6 secs Computing kpt #: 281 total cpu time spent up to now is 29.7 secs Computing kpt #: 282 total cpu time spent up to now is 29.8 secs Computing kpt #: 283 total cpu time spent up to now is 29.8 secs Computing kpt #: 284 total cpu time spent up to now is 29.9 secs Computing kpt #: 285 total cpu time spent up to now is 30.0 secs Computing kpt #: 286 total cpu time spent up to now is 30.1 secs Computing kpt #: 287 total cpu time spent up to now is 30.2 secs Computing kpt #: 288 total cpu time spent up to now is 30.3 secs Computing kpt #: 289 total cpu time spent up to now is 30.5 secs Computing kpt #: 290 total cpu time spent up to now is 30.6 secs Computing kpt #: 291 total cpu time spent up to now is 30.7 secs Computing kpt #: 292 total cpu time spent up to now is 30.8 secs Computing kpt #: 293 total cpu time spent up to now is 30.9 secs Computing kpt #: 294 total cpu time spent up to now is 31.1 secs Computing kpt #: 295 total cpu time spent up to now is 31.2 secs Computing kpt #: 296 total cpu time spent up to now is 31.3 secs Computing kpt #: 297 total cpu time spent up to now is 31.4 secs Computing kpt #: 298 total cpu time spent up to now is 31.6 secs Computing kpt #: 299 total cpu time spent up to now is 31.7 secs Computing kpt #: 300 total cpu time spent up to now is 31.8 secs Computing kpt #: 301 total cpu time spent up to now is 31.9 secs Computing kpt #: 302 total cpu time spent up to now is 32.0 secs Computing kpt #: 303 total cpu time spent up to now is 32.1 secs Computing kpt #: 304 total cpu time spent up to now is 32.2 secs Computing kpt #: 305 total cpu time spent up to now is 32.3 secs Computing kpt #: 306 total cpu time spent up to now is 32.4 secs Computing kpt #: 307 total cpu time spent up to now is 32.5 secs Computing kpt #: 308 total cpu time spent up to now is 32.6 secs Computing kpt #: 309 total cpu time spent up to now is 32.7 secs Computing kpt #: 310 total cpu time spent up to now is 32.8 secs Computing kpt #: 311 total cpu time spent up to now is 32.9 secs Computing kpt #: 312 total cpu time spent up to now is 33.0 secs Computing kpt #: 313 total cpu time spent up to now is 33.1 secs Computing kpt #: 314 total cpu time spent up to now is 33.2 secs Computing kpt #: 315 total cpu time spent up to now is 33.2 secs Computing kpt #: 316 total cpu time spent up to now is 33.3 secs Computing kpt #: 317 total cpu time spent up to now is 33.4 secs Computing kpt #: 318 total cpu time spent up to now is 33.5 secs Computing kpt #: 319 total cpu time spent up to now is 33.6 secs Computing kpt #: 320 total cpu time spent up to now is 33.7 secs Computing kpt #: 321 total cpu time spent up to now is 33.8 secs Computing kpt #: 322 total cpu time spent up to now is 33.9 secs Computing kpt #: 323 total cpu time spent up to now is 34.0 secs Computing kpt #: 324 total cpu time spent up to now is 34.1 secs Computing kpt #: 325 total cpu time spent up to now is 34.2 secs Computing kpt #: 326 total cpu time spent up to now is 34.3 secs Computing kpt #: 327 total cpu time spent up to now is 34.4 secs Computing kpt #: 328 total cpu time spent up to now is 34.5 secs Computing kpt #: 329 total cpu time spent up to now is 34.5 secs Computing kpt #: 330 total cpu time spent up to now is 34.6 secs Computing kpt #: 331 total cpu time spent up to now is 34.7 secs Computing kpt #: 332 total cpu time spent up to now is 34.8 secs Computing kpt #: 333 total cpu time spent up to now is 34.9 secs Computing kpt #: 334 total cpu time spent up to now is 35.0 secs Computing kpt #: 335 total cpu time spent up to now is 35.1 secs Computing kpt #: 336 total cpu time spent up to now is 35.2 secs Computing kpt #: 337 total cpu time spent up to now is 35.3 secs Computing kpt #: 338 total cpu time spent up to now is 35.4 secs Computing kpt #: 339 total cpu time spent up to now is 35.5 secs Computing kpt #: 340 total cpu time spent up to now is 35.6 secs Computing kpt #: 341 total cpu time spent up to now is 35.7 secs Computing kpt #: 342 total cpu time spent up to now is 35.8 secs Computing kpt #: 343 total cpu time spent up to now is 35.9 secs Computing kpt #: 344 total cpu time spent up to now is 35.9 secs Computing kpt #: 345 total cpu time spent up to now is 36.0 secs Computing kpt #: 346 total cpu time spent up to now is 36.1 secs Computing kpt #: 347 total cpu time spent up to now is 36.2 secs Computing kpt #: 348 total cpu time spent up to now is 36.3 secs Computing kpt #: 349 total cpu time spent up to now is 36.4 secs Computing kpt #: 350 total cpu time spent up to now is 36.5 secs Computing kpt #: 351 total cpu time spent up to now is 36.6 secs Computing kpt #: 352 total cpu time spent up to now is 36.7 secs Computing kpt #: 353 total cpu time spent up to now is 36.8 secs Computing kpt #: 354 total cpu time spent up to now is 36.9 secs Computing kpt #: 355 total cpu time spent up to now is 37.0 secs Computing kpt #: 356 total cpu time spent up to now is 37.1 secs Computing kpt #: 357 total cpu time spent up to now is 37.2 secs Computing kpt #: 358 total cpu time spent up to now is 37.2 secs Computing kpt #: 359 total cpu time spent up to now is 37.3 secs Computing kpt #: 360 total cpu time spent up to now is 37.4 secs Computing kpt #: 361 total cpu time spent up to now is 37.5 secs Computing kpt #: 362 total cpu time spent up to now is 37.6 secs Computing kpt #: 363 total cpu time spent up to now is 37.7 secs Computing kpt #: 364 total cpu time spent up to now is 37.8 secs Computing kpt #: 365 total cpu time spent up to now is 37.9 secs Computing kpt #: 366 total cpu time spent up to now is 38.0 secs Computing kpt #: 367 total cpu time spent up to now is 38.1 secs Computing kpt #: 368 total cpu time spent up to now is 38.2 secs Computing kpt #: 369 total cpu time spent up to now is 38.3 secs Computing kpt #: 370 total cpu time spent up to now is 38.4 secs Computing kpt #: 371 total cpu time spent up to now is 38.5 secs Computing kpt #: 372 total cpu time spent up to now is 38.5 secs Computing kpt #: 373 total cpu time spent up to now is 38.6 secs Computing kpt #: 374 total cpu time spent up to now is 38.7 secs Computing kpt #: 375 total cpu time spent up to now is 38.8 secs Computing kpt #: 376 total cpu time spent up to now is 38.9 secs Computing kpt #: 377 total cpu time spent up to now is 39.0 secs Computing kpt #: 378 total cpu time spent up to now is 39.1 secs Computing kpt #: 379 total cpu time spent up to now is 39.2 secs Computing kpt #: 380 total cpu time spent up to now is 39.2 secs Computing kpt #: 381 total cpu time spent up to now is 39.3 secs Computing kpt #: 382 total cpu time spent up to now is 39.4 secs Computing kpt #: 383 total cpu time spent up to now is 39.5 secs Computing kpt #: 384 total cpu time spent up to now is 39.6 secs Computing kpt #: 385 total cpu time spent up to now is 39.7 secs Computing kpt #: 386 total cpu time spent up to now is 39.8 secs Computing kpt #: 387 total cpu time spent up to now is 39.8 secs Computing kpt #: 388 total cpu time spent up to now is 39.9 secs Computing kpt #: 389 total cpu time spent up to now is 40.0 secs Computing kpt #: 390 total cpu time spent up to now is 40.1 secs Computing kpt #: 391 total cpu time spent up to now is 40.2 secs Computing kpt #: 392 total cpu time spent up to now is 40.3 secs Computing kpt #: 393 total cpu time spent up to now is 40.4 secs Computing kpt #: 394 total cpu time spent up to now is 40.5 secs Computing kpt #: 395 total cpu time spent up to now is 40.6 secs Computing kpt #: 396 total cpu time spent up to now is 40.7 secs Computing kpt #: 397 total cpu time spent up to now is 40.8 secs Computing kpt #: 398 total cpu time spent up to now is 40.9 secs Computing kpt #: 399 total cpu time spent up to now is 41.0 secs Computing kpt #: 400 total cpu time spent up to now is 41.1 secs Computing kpt #: 401 total cpu time spent up to now is 41.2 secs Computing kpt #: 402 total cpu time spent up to now is 41.3 secs Computing kpt #: 403 total cpu time spent up to now is 41.4 secs Computing kpt #: 404 total cpu time spent up to now is 41.5 secs Computing kpt #: 405 total cpu time spent up to now is 41.5 secs Computing kpt #: 406 total cpu time spent up to now is 41.6 secs Computing kpt #: 407 total cpu time spent up to now is 41.7 secs ethr = 6.25E-08, avg # of iterations = 15.1 total cpu time spent up to now is 41.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -10.3657 -10.3657 4.5404 4.5404 4.5404 4.5404 4.8785 4.8785 4.9702 4.9702 4.9702 4.9702 5.4667 5.4667 5.7532 5.7532 6.0029 6.0029 6.0029 6.0029 20.6820 20.6820 21.0978 21.0978 k = 0.0081-0.0047 0.0066 ( 1243 PWs) bands (ev): -10.3654 -10.3654 4.5336 4.5336 4.5398 4.5398 4.8700 4.8700 4.9649 4.9649 4.9694 4.9694 5.4836 5.4836 5.7547 5.7547 6.0032 6.0032 6.0096 6.0096 20.6805 20.6805 21.0878 21.0878 k = 0.0161-0.0093 0.0132 ( 1243 PWs) bands (ev): -10.3646 -10.3646 4.5127 4.5127 4.5379 4.5379 4.8408 4.8408 4.9595 4.9595 4.9670 4.9670 5.5270 5.5270 5.7591 5.7591 6.0040 6.0040 6.0306 6.0306 20.6760 20.6760 21.0581 21.0581 k = 0.0242-0.0140 0.0198 ( 1243 PWs) bands (ev): -10.3632 -10.3632 4.4770 4.4770 4.5348 4.5348 4.7947 4.7947 4.9631 4.9631 4.9638 4.9638 5.5825 5.5825 5.7662 5.7662 6.0055 6.0055 6.0676 6.0676 20.6685 20.6685 21.0098 21.0098 k = 0.0323-0.0186 0.0263 ( 1243 PWs) bands (ev): -10.3612 -10.3612 4.4257 4.4257 4.5305 4.5305 4.7442 4.7442 4.9579 4.9579 4.9755 4.9755 5.6382 5.6382 5.7757 5.7757 6.0078 6.0078 6.1226 6.1226 20.6583 20.6583 20.9441 20.9441 k = 0.0403-0.0233 0.0329 ( 1243 PWs) bands (ev): -10.3587 -10.3587 4.3599 4.3599 4.5250 4.5250 4.6974 4.6974 4.9514 4.9514 4.9915 4.9915 5.6878 5.6878 5.7873 5.7873 6.0110 6.0110 6.1961 6.1961 20.6454 20.6454 20.8629 20.8629 k = 0.0484-0.0279 0.0395 ( 1243 PWs) bands (ev): -10.3556 -10.3556 4.2823 4.2823 4.5184 4.5184 4.6566 4.6566 4.9439 4.9439 5.0101 5.0101 5.7297 5.7297 5.8005 5.8005 6.0153 6.0153 6.2862 6.2862 20.6302 20.6302 20.7680 20.7680 k = 0.0565-0.0326 0.0461 ( 1243 PWs) bands (ev): -10.3520 -10.3520 4.1970 4.1970 4.5108 4.5108 4.6210 4.6210 4.9355 4.9355 5.0302 5.0302 5.7651 5.7651 5.8148 5.8148 6.0211 6.0211 6.3896 6.3896 20.6126 20.6126 20.6609 20.6609 k = 0.0645-0.0372 0.0527 ( 1251 PWs) bands (ev): -10.3479 -10.3479 4.1071 4.1071 4.5022 4.5022 4.5892 4.5892 4.9264 4.9264 5.0511 5.0511 5.7959 5.7959 5.8294 5.8294 6.0287 6.0287 6.5028 6.5028 20.5433 20.5433 20.5932 20.5932 k = 0.0726-0.0419 0.0593 ( 1251 PWs) bands (ev): -10.3434 -10.3434 4.0150 4.0150 4.4928 4.4928 4.5602 4.5602 4.9168 4.9168 5.0726 5.0726 5.8240 5.8240 5.8438 5.8438 6.0385 6.0385 6.6231 6.6231 20.4164 20.4164 20.5720 20.5720 k = 0.0806-0.0466 0.0658 ( 1251 PWs) bands (ev): -10.3383 -10.3383 3.9226 3.9226 4.4827 4.4827 4.5332 4.5332 4.9068 4.9068 5.0943 5.0943 5.8505 5.8505 5.8574 5.8574 6.0508 6.0508 6.7484 6.7484 20.2814 20.2814 20.5493 20.5493 k = 0.0887-0.0512 0.0724 ( 1255 PWs) bands (ev): -10.3328 -10.3328 3.8308 3.8308 4.4719 4.4719 4.5077 4.5077 4.8964 4.8964 5.1160 5.1160 5.8696 5.8696 5.8764 5.8764 6.0659 6.0659 6.8771 6.8771 20.1390 20.1390 20.5253 20.5253 k = 0.0968-0.0559 0.0790 ( 1255 PWs) bands (ev): -10.3269 -10.3269 3.7406 3.7406 4.4606 4.4606 4.4836 4.4836 4.8858 4.8858 5.1376 5.1376 5.8802 5.8802 5.9021 5.9021 6.0839 6.0839 7.0081 7.0081 19.9900 19.9900 20.5004 20.5004 k = 0.1048-0.0605 0.0856 ( 1263 PWs) bands (ev): -10.3207 -10.3207 3.6524 3.6524 4.4489 4.4489 4.4606 4.4606 4.8749 4.8749 5.1590 5.1590 5.8891 5.8891 5.9280 5.9280 6.1046 6.1046 7.1406 7.1406 19.8347 19.8347 20.4747 20.4747 k = 0.1129-0.0652 0.0922 ( 1263 PWs) bands (ev): -10.3140 -10.3140 3.5667 3.5667 4.4370 4.4370 4.4388 4.4388 4.8640 4.8640 5.1800 5.1800 5.8964 5.8964 5.9542 5.9542 6.1277 6.1277 7.2739 7.2739 19.6735 19.6735 20.4484 20.4484 k = 0.1210-0.0698 0.0988 ( 1267 PWs) bands (ev): -10.3070 -10.3070 3.4839 3.4839 4.4179 4.4179 4.4248 4.4248 4.8528 4.8528 5.2007 5.2007 5.9025 5.9025 5.9807 5.9807 6.1528 6.1528 7.4075 7.4075 19.5066 19.5066 20.4217 20.4217 k = 0.1290-0.0745 0.1054 ( 1267 PWs) bands (ev): -10.2998 -10.2998 3.4043 3.4043 4.3982 4.3982 4.4127 4.4127 4.8416 4.8416 5.2210 5.2210 5.9074 5.9074 6.0077 6.0077 6.1795 6.1795 7.5408 7.5408 19.3342 19.3342 20.3948 20.3948 k = 0.1371-0.0792 0.1119 ( 1267 PWs) bands (ev): -10.2922 -10.2922 3.3279 3.3279 4.3795 4.3795 4.4005 4.4005 4.8302 4.8302 5.2408 5.2408 5.9115 5.9115 6.0350 6.0350 6.2074 6.2074 7.6735 7.6735 19.1565 19.1565 20.3679 20.3679 k = 0.1452-0.0838 0.1185 ( 1275 PWs) bands (ev): -10.2844 -10.2844 3.2551 3.2551 4.3618 4.3618 4.3886 4.3886 4.8187 4.8187 5.2602 5.2602 5.9150 5.9150 6.0625 6.0625 6.2360 6.2360 7.8051 7.8051 18.9737 18.9737 20.3410 20.3410 k = 0.1532-0.0885 0.1251 ( 1275 PWs) bands (ev): -10.2764 -10.2764 3.1860 3.1860 4.3452 4.3452 4.3768 4.3768 4.8071 4.8071 5.2791 5.2791 5.9181 5.9181 6.0904 6.0904 6.2653 6.2653 7.9352 7.9352 18.7861 18.7861 20.3142 20.3142 k = 0.1613-0.0931 0.1317 ( 1267 PWs) bands (ev): -10.2683 -10.2683 3.1206 3.1206 4.3297 4.3297 4.3654 4.3654 4.7954 4.7954 5.2974 5.2974 5.9209 5.9209 6.1183 6.1183 6.2948 6.2948 8.0636 8.0636 18.5942 18.5942 20.2877 20.2877 k = 0.1694-0.0978 0.1383 ( 1267 PWs) bands (ev): -10.2600 -10.2600 3.0592 3.0592 4.3153 4.3153 4.3545 4.3545 4.7836 4.7836 5.3151 5.3151 5.9235 5.9235 6.1464 6.1464 6.3243 6.3243 8.1898 8.1898 18.3983 18.3983 20.2616 20.2616 k = 0.1774-0.1024 0.1449 ( 1267 PWs) bands (ev): -10.2516 -10.2516 3.0018 3.0018 4.3020 4.3020 4.3439 4.3439 4.7716 4.7716 5.3322 5.3322 5.9260 5.9260 6.1743 6.1743 6.3537 6.3537 8.3135 8.3135 18.1992 18.1992 20.2414 20.2414 k = 0.1855-0.1071 0.1514 ( 1275 PWs) bands (ev): -10.2432 -10.2432 2.9485 2.9485 4.2897 4.2897 4.3339 4.3339 4.7595 4.7595 5.3487 5.3487 5.9285 5.9285 6.2021 6.2021 6.3828 6.3828 8.4343 8.4343 17.9975 17.9975 20.0873 20.0874 k = 0.1935-0.1117 0.1580 ( 1271 PWs) bands (ev): -10.2347 -10.2347 2.8994 2.8994 4.2786 4.2786 4.3245 4.3245 4.7474 4.7474 5.3645 5.3645 5.9309 5.9309 6.2297 6.2297 6.4113 6.4113 8.5519 8.5519 17.7940 17.7940 19.9410 19.9410 k = 0.2016-0.1164 0.1646 ( 1271 PWs) bands (ev): -10.2263 -10.2263 2.8545 2.8545 4.2686 4.2686 4.3156 4.3156 4.7351 4.7351 5.3795 5.3795 5.9334 5.9334 6.2570 6.2570 6.4394 6.4394 8.6660 8.6660 17.5896 17.5896 19.8021 19.8021 k = 0.2097-0.1211 0.1712 ( 1271 PWs) bands (ev): -10.2178 -10.2178 2.8139 2.8139 4.2598 4.2598 4.3074 4.3074 4.7227 4.7227 5.3937 5.3937 5.9360 5.9360 6.2838 6.2838 6.4666 6.4666 8.7762 8.7762 17.3851 17.3851 19.6704 19.6704 k = 0.2177-0.1257 0.1778 ( 1279 PWs) bands (ev): -10.2095 -10.2095 2.7775 2.7775 4.2520 4.2520 4.2999 4.2999 4.7103 4.7103 5.4070 5.4070 5.9387 5.9387 6.3102 6.3102 6.4931 6.4931 8.8821 8.8821 17.1813 17.1813 19.5455 19.5455 k = 0.2258-0.1304 0.1844 ( 1279 PWs) bands (ev): -10.2012 -10.2012 2.7455 2.7455 4.2453 4.2453 4.2930 4.2930 4.6978 4.6978 5.4195 5.4195 5.9414 5.9414 6.3360 6.3360 6.5186 6.5186 8.9835 8.9835 16.9789 16.9789 19.4272 19.4272 k = 0.2339-0.1350 0.1910 ( 1279 PWs) bands (ev): -10.1931 -10.1931 2.7179 2.7179 4.2398 4.2398 4.2868 4.2868 4.6853 4.6853 5.4309 5.4309 5.9443 5.9443 6.3611 6.3611 6.5432 6.5432 9.0799 9.0799 16.7789 16.7789 19.3151 19.3151 k = 0.2419-0.1397 0.1975 ( 1283 PWs) bands (ev): -10.1851 -10.1851 2.6946 2.6946 4.2353 4.2353 4.2813 4.2813 4.6729 4.6729 5.4412 5.4412 5.9473 5.9473 6.3854 6.3854 6.5668 6.5668 9.1711 9.1711 16.5819 16.5819 19.2090 19.2090 k = 0.2500-0.1443 0.2041 ( 1283 PWs) bands (ev): -10.1773 -10.1773 2.6756 2.6756 4.2319 4.2319 4.2764 4.2764 4.6605 4.6605 5.4505 5.4505 5.9503 5.9503 6.4090 6.4090 6.5892 6.5892 9.2567 9.2567 16.3888 16.3888 19.1087 19.1087 k = 0.2581-0.1490 0.2107 ( 1283 PWs) bands (ev): -10.1697 -10.1697 2.6609 2.6609 4.2295 4.2295 4.2722 4.2722 4.6482 4.6482 5.4585 5.4585 5.9535 5.9535 6.4317 6.4317 6.6106 6.6106 9.3364 9.3364 16.2001 16.2001 19.0138 19.0138 k = 0.2661-0.1536 0.2173 ( 1275 PWs) bands (ev): -10.1623 -10.1623 2.6505 2.6505 4.2281 4.2281 4.2687 4.2687 4.6361 4.6361 5.4653 5.4653 5.9567 5.9567 6.4535 6.4535 6.6307 6.6307 9.4100 9.4100 16.0165 16.0165 18.9240 18.9240 k = 0.2742-0.1583 0.2239 ( 1267 PWs) bands (ev): -10.1551 -10.1551 2.6443 2.6443 4.2277 4.2277 4.2657 4.2657 4.6241 4.6241 5.4708 5.4708 5.9599 5.9599 6.4742 6.4742 6.6497 6.6497 9.4772 9.4772 15.8387 15.8387 18.8394 18.8394 k = 0.2823-0.1630 0.2305 ( 1267 PWs) bands (ev): -10.1482 -10.1482 2.6422 2.6422 4.2283 4.2283 4.2633 4.2633 4.6124 4.6124 5.4749 5.4749 5.9632 5.9632 6.4939 6.4939 6.6674 6.6674 9.5376 9.5376 15.6672 15.6672 18.7595 18.7595 k = 0.2903-0.1676 0.2370 ( 1267 PWs) bands (ev): -10.1416 -10.1416 2.6441 2.6441 4.2298 4.2298 4.2614 4.2614 4.6010 4.6010 5.4776 5.4776 5.9665 5.9665 6.5124 6.5124 6.6840 6.6840 9.5912 9.5912 15.5025 15.5025 18.6842 18.6842 k = 0.2984-0.1723 0.2436 ( 1267 PWs) bands (ev): -10.1352 -10.1352 2.6501 2.6501 4.2321 4.2321 4.2600 4.2600 4.5899 4.5899 5.4787 5.4787 5.9698 5.9698 6.5297 6.5297 6.6993 6.6993 9.6378 9.6378 15.3451 15.3451 18.6133 18.6133 k = 0.3065-0.1769 0.2502 ( 1267 PWs) bands (ev): -10.1291 -10.1291 2.6599 2.6599 4.2353 4.2353 4.2591 4.2591 4.5792 4.5792 5.4783 5.4783 5.9731 5.9731 6.5458 6.5458 6.7134 6.7134 9.6773 9.6773 15.1954 15.1954 18.5466 18.5466 k = 0.3145-0.1816 0.2568 ( 1266 PWs) bands (ev): -10.1233 -10.1233 2.6734 2.6734 4.2393 4.2393 4.2585 4.2585 4.5689 4.5689 5.4764 5.4764 5.9763 5.9763 6.5606 6.5606 6.7264 6.7264 9.7097 9.7097 15.0538 15.0538 18.4841 18.4841 k = 0.3226-0.1862 0.2634 ( 1266 PWs) bands (ev): -10.1179 -10.1179 2.6905 2.6905 4.2439 4.2439 4.2582 4.2582 4.5591 4.5591 5.4728 5.4728 5.9795 5.9795 6.5740 6.5740 6.7382 6.7382 9.7350 9.7350 14.9206 14.9206 18.4256 18.4256 k = 0.3306-0.1909 0.2700 ( 1266 PWs) bands (ev): -10.1127 -10.1127 2.7109 2.7109 4.2493 4.2493 4.2582 4.2582 4.5499 4.5499 5.4677 5.4677 5.9826 5.9826 6.5860 6.5860 6.7489 6.7489 9.7535 9.7535 14.7958 14.7958 18.3708 18.3708 k = 0.3387-0.1956 0.2766 ( 1266 PWs) bands (ev): -10.1078 -10.1078 2.7346 2.7346 4.2552 4.2552 4.2583 4.2583 4.5412 4.5412 5.4609 5.4609 5.9856 5.9856 6.5966 6.5966 6.7585 6.7585 9.7653 9.7653 14.6797 14.6797 18.3197 18.3197 k = 0.3468-0.2002 0.2831 ( 1258 PWs) bands (ev): -10.1033 -10.1033 2.7613 2.7613 4.2586 4.2586 4.2617 4.2617 4.5332 4.5332 5.4525 5.4525 5.9885 5.9885 6.6057 6.6057 6.7671 6.7671 9.7708 9.7708 14.5723 14.5723 18.2721 18.2721 k = 0.3548-0.2049 0.2897 ( 1258 PWs) bands (ev): -10.0990 -10.0990 2.7906 2.7906 4.2589 4.2589 4.2686 4.2686 4.5259 4.5259 5.4425 5.4425 5.9912 5.9912 6.6134 6.6134 6.7747 6.7747 9.7705 9.7705 14.4734 14.4734 18.2279 18.2279 k = 0.3629-0.2095 0.2963 ( 1258 PWs) bands (ev): -10.0950 -10.0950 2.8225 2.8225 4.2592 4.2592 4.2758 4.2758 4.5192 4.5192 5.4309 5.4309 5.9938 5.9938 6.6195 6.6195 6.7814 6.7814 9.7648 9.7648 14.3829 14.3829 18.1869 18.1869 k = 0.3710-0.2142 0.3029 ( 1254 PWs) bands (ev): -10.0913 -10.0913 2.8566 2.8566 4.2595 4.2595 4.2834 4.2834 4.5133 4.5133 5.4179 5.4179 5.9962 5.9962 6.6243 6.6243 6.7872 6.7872 9.7544 9.7544 14.3007 14.3007 18.1490 18.1490 k = 0.3790-0.2188 0.3095 ( 1254 PWs) bands (ev): -10.0879 -10.0879 2.8925 2.8925 4.2596 4.2596 4.2912 4.2912 4.5081 4.5081 5.4035 5.4035 5.9985 5.9985 6.6276 6.6276 6.7923 6.7923 9.7400 9.7400 14.2262 14.2262 18.1142 18.1142 k = 0.3871-0.2235 0.3161 ( 1250 PWs) bands (ev): -10.0848 -10.0848 2.9298 2.9298 4.2596 4.2596 4.2991 4.2991 4.5037 4.5037 5.3878 5.3878 6.0006 6.0006 6.6295 6.6295 6.7966 6.7966 9.7222 9.7222 14.1593 14.1593 18.0822 18.0822 k = 0.3952-0.2281 0.3226 ( 1258 PWs) bands (ev): -10.0820 -10.0820 2.9682 2.9682 4.2595 4.2595 4.3071 4.3071 4.5000 4.5000 5.3710 5.3710 6.0026 6.0026 6.6302 6.6302 6.8003 6.8003 9.7018 9.7018 14.0995 14.0995 18.0530 18.0530 k = 0.4032-0.2328 0.3292 ( 1258 PWs) bands (ev): -10.0794 -10.0794 3.0073 3.0073 4.2592 4.2592 4.3150 4.3150 4.4969 4.4969 5.3533 5.3533 6.0043 6.0043 6.6297 6.6297 6.8033 6.8033 9.6795 9.6795 14.0463 14.0463 18.0265 18.0265 k = 0.4113-0.2375 0.3358 ( 1258 PWs) bands (ev): -10.0770 -10.0770 3.0465 3.0465 4.2587 4.2587 4.3227 4.3227 4.4945 4.4945 5.3348 5.3348 6.0059 6.0059 6.6283 6.6283 6.8059 6.8059 9.6562 9.6562 13.9993 13.9993 18.0024 18.0024 k = 0.4194-0.2421 0.3424 ( 1258 PWs) bands (ev): -10.0749 -10.0749 3.0854 3.0854 4.2581 4.2581 4.3302 4.3302 4.4926 4.4926 5.3159 5.3159 6.0073 6.0073 6.6259 6.6259 6.8079 6.8079 9.6324 9.6324 13.9581 13.9581 17.9809 17.9809 k = 0.4274-0.2468 0.3490 ( 1254 PWs) bands (ev): -10.0731 -10.0731 3.1233 3.1233 4.2574 4.2574 4.3374 4.3374 4.4913 4.4913 5.2969 5.2969 6.0085 6.0085 6.6229 6.6229 6.8096 6.8096 9.6090 9.6090 13.9222 13.9222 17.9617 17.9617 k = 0.4355-0.2514 0.3556 ( 1262 PWs) bands (ev): -10.0714 -10.0714 3.1596 3.1596 4.2567 4.2567 4.3441 4.3441 4.4903 4.4903 5.2781 5.2781 6.0096 6.0096 6.6194 6.6194 6.8109 6.8109 9.5864 9.5864 13.8912 13.8912 17.9447 17.9447 k = 0.4435-0.2561 0.3622 ( 1262 PWs) bands (ev): -10.0700 -10.0700 3.1938 3.1938 4.2558 4.2558 4.3503 4.3503 4.4897 4.4897 5.2600 5.2600 6.0105 6.0105 6.6157 6.6157 6.8120 6.8120 9.5652 9.5652 13.8648 13.8648 17.9300 17.9300 k = 0.4516-0.2607 0.3687 ( 1262 PWs) bands (ev): -10.0688 -10.0688 3.2252 3.2252 4.2550 4.2550 4.3559 4.3559 4.4894 4.4894 5.2429 5.2429 6.0113 6.0113 6.6119 6.6119 6.8128 6.8128 9.5459 9.5459 13.8426 13.8426 17.9173 17.9173 k = 0.4597-0.2654 0.3753 ( 1262 PWs) bands (ev): -10.0678 -10.0678 3.2532 3.2532 4.2543 4.2543 4.3608 4.3608 4.4893 4.4893 5.2274 5.2274 6.0120 6.0120 6.6083 6.6083 6.8134 6.8134 9.5290 9.5290 13.8243 13.8243 17.9067 17.9067 k = 0.4677-0.2701 0.3819 ( 1250 PWs) bands (ev): -10.0669 -10.0669 3.2771 3.2771 4.2536 4.2536 4.3649 4.3649 4.4893 4.4893 5.2139 5.2139 6.0125 6.0125 6.6051 6.6051 6.8138 6.8138 9.5146 9.5146 13.8097 13.8097 17.8982 17.8982 k = 0.4758-0.2747 0.3885 ( 1250 PWs) bands (ev): -10.0663 -10.0663 3.2964 3.2964 4.2531 4.2531 4.3682 4.3682 4.4893 4.4893 5.2028 5.2028 6.0129 6.0129 6.6023 6.6023 6.8141 6.8141 9.5032 9.5032 13.7985 13.7985 17.8915 17.8915 k = 0.4839-0.2794 0.3951 ( 1242 PWs) bands (ev): -10.0658 -10.0658 3.3105 3.3105 4.2527 4.2527 4.3706 4.3706 4.4894 4.4894 5.1946 5.1946 6.0132 6.0132 6.6003 6.6003 6.8143 6.8143 9.4949 9.4949 13.7907 13.7907 17.8868 17.8868 k = 0.4919-0.2840 0.4017 ( 1238 PWs) bands (ev): -10.0656 -10.0656 3.3192 3.3192 4.2524 4.2524 4.3720 4.3720 4.4895 4.4895 5.1896 5.1896 6.0133 6.0133 6.5990 6.5990 6.8144 6.8144 9.4899 9.4899 13.7860 13.7860 17.8840 17.8840 k = 0.5000-0.2887 0.4082 ( 1234 PWs) bands (ev): -10.0655 -10.0655 3.3221 3.3221 4.2523 4.2523 4.3725 4.3725 4.4895 4.4895 5.1879 5.1879 6.0134 6.0134 6.5986 6.5986 6.8145 6.8145 9.4882 9.4882 13.7845 13.7845 17.8831 17.8831 k = 0.5000-0.2887 0.4082 ( 1234 PWs) bands (ev): -10.0655 -10.0655 3.3221 3.3221 4.2523 4.2523 4.3725 4.3725 4.4895 4.4895 5.1879 5.1879 6.0134 6.0134 6.5986 6.5986 6.8145 6.8145 9.4882 9.4882 13.7845 13.7845 17.8831 17.8831 k = 0.5000-0.2794 0.4148 ( 1240 PWs) bands (ev): -10.0654 -10.0654 3.3220 3.3220 4.2429 4.2429 4.3693 4.3693 4.4958 4.4958 5.1899 5.1899 6.0168 6.0168 6.5994 6.5994 6.8149 6.8149 9.4905 9.4905 13.7856 13.7856 17.8752 17.8752 k = 0.5000-0.2701 0.4214 ( 1244 PWs) bands (ev): -10.0651 -10.0651 3.3218 3.3218 4.2184 4.2184 4.3567 4.3567 4.5143 4.5143 5.1957 5.1957 6.0270 6.0270 6.6020 6.6020 6.8163 6.8163 9.4975 9.4975 13.7887 13.7887 17.8516 17.8516 k = 0.5000-0.2607 0.4280 ( 1244 PWs) bands (ev): -10.0646 -10.0646 3.3215 3.3215 4.1848 4.1848 4.3325 4.3325 4.5423 4.5423 5.2045 5.2045 6.0433 6.0433 6.6063 6.6063 6.8187 6.8187 9.5091 9.5091 13.7941 13.7941 17.8129 17.8129 k = 0.5000-0.2514 0.4346 ( 1248 PWs) bands (ev): -10.0639 -10.0639 3.3211 3.3211 4.1459 4.1459 4.2985 4.2985 4.5762 4.5762 5.2154 5.2154 6.0647 6.0647 6.6124 6.6124 6.8222 6.8222 9.5254 9.5254 13.8016 13.8016 17.7599 17.7599 k = 0.5000-0.2421 0.4412 ( 1248 PWs) bands (ev): -10.0630 -10.0630 3.3206 3.3206 4.1034 4.1034 4.2575 4.2575 4.6134 4.6134 5.2273 5.2273 6.0902 6.0902 6.6200 6.6200 6.8271 6.8271 9.5464 9.5464 13.8113 13.8113 17.6937 17.6937 k = 0.5000-0.2328 0.4478 ( 1256 PWs) bands (ev): -10.0619 -10.0619 3.3199 3.3199 4.0579 4.0579 4.2121 4.2121 4.6522 4.6522 5.2395 5.2395 6.1182 6.1182 6.6291 6.6291 6.8336 6.8336 9.5721 9.5721 13.8231 13.8231 17.6161 17.6161 k = 0.5000-0.2235 0.4543 ( 1256 PWs) bands (ev): -10.0607 -10.0607 3.3192 3.3192 4.0095 4.0095 4.1647 4.1647 4.6918 4.6918 5.2517 5.2517 6.1475 6.1475 6.6394 6.6394 6.8421 6.8421 9.6026 9.6026 13.8372 13.8372 17.5287 17.5287 k = 0.5000-0.2142 0.4609 ( 1260 PWs) bands (ev): -10.0593 -10.0593 3.3184 3.3184 3.9581 3.9581 4.1173 4.1173 4.7315 4.7315 5.2635 5.2635 6.1768 6.1768 6.6505 6.6505 6.8531 6.8531 9.6377 9.6377 13.8534 13.8534 17.4333 17.4333 k = 0.5000-0.2049 0.4675 ( 1260 PWs) bands (ev): -10.0578 -10.0578 3.3174 3.3174 3.9040 3.9040 4.0711 4.0711 4.7711 4.7711 5.2749 5.2749 6.2049 6.2049 6.6619 6.6619 6.8669 6.8669 9.6775 9.6775 13.8719 13.8719 17.3317 17.3317 k = 0.5000-0.1956 0.4741 ( 1256 PWs) bands (ev): -10.0561 -10.0561 3.3163 3.3163 3.8477 3.8477 4.0270 4.0270 4.8101 4.8101 5.2860 5.2860 6.2311 6.2311 6.6729 6.6729 6.8839 6.8839 9.7219 9.7219 13.8927 13.8927 17.2253 17.2253 k = 0.5000-0.1862 0.4807 ( 1256 PWs) bands (ev): -10.0544 -10.0544 3.3151 3.3151 3.7898 3.7898 3.9851 3.9851 4.8483 4.8483 5.2969 5.2969 6.2549 6.2549 6.6831 6.6831 6.9040 6.9040 9.7706 9.7706 13.9157 13.9157 17.1156 17.1156 k = 0.5000-0.1769 0.4873 ( 1254 PWs) bands (ev): -10.0525 -10.0525 3.3135 3.3135 3.7315 3.7315 3.9454 3.9454 4.8853 4.8853 5.3077 5.3077 6.2760 6.2760 6.6921 6.6921 6.9271 6.9271 9.8236 9.8236 13.9410 13.9410 17.0036 17.0036 k = 0.5000-0.1676 0.4938 ( 1250 PWs) bands (ev): -10.0506 -10.0506 3.3114 3.3114 3.6738 3.6738 3.9078 3.9078 4.9210 4.9210 5.3186 5.3186 6.2945 6.2945 6.6997 6.6997 6.9525 6.9525 9.8804 9.8804 13.9686 13.9686 16.8903 16.8903 k = 0.5000-0.1583 0.5004 ( 1254 PWs) bands (ev): -10.0486 -10.0486 3.3086 3.3086 3.6176 3.6176 3.8720 3.8720 4.9550 4.9550 5.3298 5.3298 6.3104 6.3104 6.7060 6.7060 6.9796 6.9796 9.9407 9.9407 13.9985 13.9985 16.7765 16.7765 k = 0.5000-0.1490 0.5070 ( 1250 PWs) bands (ev): -10.0466 -10.0466 3.3046 3.3046 3.5643 3.5643 3.8379 3.8379 4.9870 4.9870 5.3415 5.3415 6.3239 6.3239 6.7112 6.7112 7.0076 7.0076 10.0040 10.0040 14.0306 14.0306 16.6629 16.6629 k = 0.5000-0.1397 0.5136 ( 1250 PWs) bands (ev): -10.0445 -10.0445 3.2982 3.2982 3.5154 3.5154 3.8054 3.8054 5.0169 5.0169 5.3537 5.3537 6.3354 6.3354 6.7153 6.7153 7.0356 7.0356 10.0699 10.0699 14.0650 14.0650 16.5500 16.5500 k = 0.5000-0.1304 0.5202 ( 1246 PWs) bands (ev): -10.0425 -10.0425 3.2882 3.2882 3.4727 3.4727 3.7744 3.7744 5.0444 5.0444 5.3668 5.3668 6.3451 6.3451 6.7186 6.7186 7.0631 7.0631 10.1376 10.1376 14.1016 14.1016 16.4384 16.4384 k = 0.5000-0.1211 0.5268 ( 1246 PWs) bands (ev): -10.0405 -10.0405 3.2726 3.2726 3.4386 3.4386 3.7448 3.7448 5.0694 5.0694 5.3805 5.3805 6.3531 6.3531 6.7212 6.7212 7.0895 7.0895 10.2065 10.2065 14.1403 14.1403 16.3285 16.3285 k = 0.5000-0.1117 0.5334 ( 1246 PWs) bands (ev): -10.0386 -10.0386 3.2503 3.2503 3.4146 3.4146 3.7166 3.7166 5.0917 5.0917 5.3950 5.3950 6.3597 6.3597 6.7233 6.7233 7.1145 7.1145 10.2758 10.2758 14.1810 14.1810 16.2208 16.2208 k = 0.5000-0.1024 0.5399 ( 1246 PWs) bands (ev): -10.0367 -10.0367 3.2223 3.2223 3.4000 3.4000 3.6898 3.6898 5.1113 5.1113 5.4101 5.4101 6.3651 6.3651 6.7249 6.7249 7.1377 7.1377 10.3445 10.3445 14.2237 14.2237 16.1157 16.1157 k = 0.5000-0.0931 0.5465 ( 1246 PWs) bands (ev): -10.0349 -10.0349 3.1912 3.1912 3.3923 3.3923 3.6644 3.6644 5.1283 5.1283 5.4255 5.4255 6.3695 6.3695 6.7262 6.7262 7.1590 7.1590 10.4119 10.4119 14.2681 14.2681 16.0136 16.0136 k = 0.5000-0.0838 0.5531 ( 1246 PWs) bands (ev): -10.0332 -10.0332 3.1595 3.1595 3.3893 3.3893 3.6404 3.6404 5.1428 5.1428 5.4410 5.4410 6.3729 6.3729 6.7272 6.7272 7.1783 7.1783 10.4770 10.4770 14.3140 14.3140 15.9149 15.9149 k = 0.5000-0.0745 0.5597 ( 1242 PWs) bands (ev): -10.0317 -10.0317 3.1291 3.1291 3.3893 3.3893 3.6178 3.6178 5.1552 5.1552 5.4561 5.4561 6.3756 6.3756 6.7280 6.7280 7.1954 7.1954 10.5388 10.5388 14.3610 14.3610 15.8204 15.8204 k = 0.5000-0.0652 0.5663 ( 1238 PWs) bands (ev): -10.0303 -10.0303 3.1010 3.1010 3.3914 3.3914 3.5967 3.5967 5.1654 5.1654 5.4706 5.4706 6.3776 6.3776 6.7285 6.7285 7.2105 7.2105 10.5962 10.5962 14.4086 14.4086 15.7305 15.7305 k = 0.5000-0.0559 0.5729 ( 1238 PWs) bands (ev): -10.0290 -10.0290 3.0758 3.0758 3.3950 3.3950 3.5770 3.5770 5.1739 5.1739 5.4840 5.4840 6.3791 6.3791 6.7290 6.7290 7.2234 7.2234 10.6484 10.6484 14.4561 14.4561 15.6462 15.6462 k = 0.5000-0.0466 0.5794 ( 1238 PWs) bands (ev): -10.0279 -10.0279 3.0540 3.0540 3.3997 3.3997 3.5591 3.5591 5.1807 5.1807 5.4959 5.4959 6.3802 6.3802 6.7293 6.7293 7.2343 7.2343 10.6944 10.6944 14.5024 14.5024 15.5685 15.5685 k = 0.5000-0.0372 0.5860 ( 1236 PWs) bands (ev): -10.0270 -10.0270 3.0359 3.0359 3.4050 3.4050 3.5431 3.5431 5.1860 5.1860 5.5062 5.5062 6.3809 6.3809 6.7295 6.7295 7.2431 7.2431 10.7334 10.7334 14.5462 14.5462 15.4991 15.4991 k = 0.5000-0.0279 0.5926 ( 1236 PWs) bands (ev): -10.0263 -10.0263 3.0217 3.0217 3.4106 3.4106 3.5293 3.5293 5.1900 5.1900 5.5144 5.5144 6.3814 6.3814 6.7297 6.7297 7.2499 7.2499 10.7646 10.7646 14.5853 14.5853 15.4400 15.4400 k = 0.5000-0.0186 0.5992 ( 1236 PWs) bands (ev): -10.0258 -10.0258 3.0114 3.0114 3.4157 3.4157 3.5183 3.5183 5.1928 5.1928 5.5205 5.5205 6.3817 6.3817 6.7298 6.7298 7.2547 7.2547 10.7873 10.7873 14.6170 14.6170 15.3940 15.3940 k = 0.5000-0.0093 0.6058 ( 1232 PWs) bands (ev): -10.0255 -10.0255 3.0053 3.0053 3.4194 3.4194 3.5111 3.5111 5.1945 5.1945 5.5242 5.5242 6.3818 6.3818 6.7299 6.7299 7.2576 7.2576 10.8012 10.8012 14.6379 14.6379 15.3645 15.3645 k = 0.5000-0.0000 0.6124 ( 1232 PWs) bands (ev): -10.0254 -10.0254 3.0032 3.0032 3.4208 3.4208 3.5085 3.5085 5.1950 5.1950 5.5254 5.5254 6.3819 6.3819 6.7299 6.7299 7.2586 7.2586 10.8058 10.8058 14.6453 14.6453 15.3542 15.3542 k = 0.5000-0.0000 0.6124 ( 1232 PWs) bands (ev): -10.0254 -10.0254 3.0032 3.0032 3.4208 3.4208 3.5085 3.5085 5.1950 5.1950 5.5254 5.5254 6.3819 6.3819 6.7299 6.7299 7.2586 7.2586 10.8058 10.8058 14.6453 14.6453 15.3542 15.3542 k = 0.4943 0.0098 0.6124 ( 1232 PWs) bands (ev): -10.0254 -10.0254 3.0033 3.0033 3.4194 3.4194 3.5097 3.5097 5.1952 5.1952 5.5249 5.5249 6.3825 6.3825 6.7302 6.7302 7.2590 7.2590 10.8040 10.8040 14.6402 14.6402 15.3571 15.3571 k = 0.4886 0.0197 0.6124 ( 1234 PWs) bands (ev): -10.0256 -10.0256 3.0035 3.0035 3.4155 3.4155 3.5130 3.5130 5.1955 5.1955 5.5233 5.5233 6.3843 6.3843 6.7309 6.7309 7.2604 7.2604 10.7987 10.7987 14.6262 14.6262 15.3637 15.3637 k = 0.4830 0.0295 0.6124 ( 1236 PWs) bands (ev): -10.0258 -10.0258 3.0039 3.0039 3.4099 3.4099 3.5175 3.5175 5.1959 5.1959 5.5206 5.5206 6.3877 6.3877 6.7321 6.7321 7.2626 7.2626 10.7901 10.7901 14.6056 14.6056 15.3711 15.3711 k = 0.4773 0.0394 0.6124 ( 1240 PWs) bands (ev): -10.0260 -10.0260 3.0043 3.0043 3.4033 3.4033 3.5229 3.5229 5.1961 5.1961 5.5171 5.5171 6.3926 6.3926 6.7337 6.7337 7.2657 7.2657 10.7784 10.7784 14.5805 14.5805 15.3768 15.3768 k = 0.4716 0.0492 0.6124 ( 1244 PWs) bands (ev): -10.0264 -10.0264 3.0049 3.0049 3.3959 3.3959 3.5286 3.5286 5.1960 5.1960 5.5128 5.5128 6.3992 6.3992 6.7357 6.7357 7.2695 7.2695 10.7639 10.7639 14.5526 14.5526 15.3797 15.3797 k = 0.4659 0.0590 0.6124 ( 1241 PWs) bands (ev): -10.0267 -10.0267 3.0054 3.0054 3.3883 3.3883 3.5345 3.5345 5.1952 5.1952 5.5081 5.5081 6.4073 6.4073 6.7380 6.7380 7.2739 7.2739 10.7470 10.7470 14.5233 14.5233 15.3790 15.3790 k = 0.4602 0.0689 0.6124 ( 1240 PWs) bands (ev): -10.0271 -10.0271 3.0060 3.0060 3.3805 3.3805 3.5404 3.5404 5.1937 5.1937 5.5031 5.5031 6.4170 6.4170 6.7405 6.7405 7.2790 7.2790 10.7279 10.7279 14.4935 14.4935 15.3749 15.3749 k = 0.4545 0.0787 0.6124 ( 1245 PWs) bands (ev): -10.0276 -10.0276 3.0064 3.0064 3.3728 3.3728 3.5464 3.5464 5.1911 5.1911 5.4982 5.4982 6.4280 6.4280 6.7431 6.7431 7.2846 7.2846 10.7072 10.7072 14.4640 14.4640 15.3678 15.3678 k = 0.4489 0.0886 0.6124 ( 1253 PWs) bands (ev): -10.0280 -10.0280 3.0068 3.0068 3.3653 3.3653 3.5523 3.5523 5.1874 5.1874 5.4936 5.4936 6.4402 6.4402 6.7458 6.7458 7.2907 7.2907 10.6850 10.6850 14.4352 14.4352 15.3584 15.3584 k = 0.4432 0.0984 0.6124 ( 1255 PWs) bands (ev): -10.0284 -10.0284 3.0070 3.0070 3.3581 3.3581 3.5582 3.5582 5.1826 5.1826 5.4896 5.4896 6.4532 6.4532 6.7485 6.7485 7.2971 7.2971 10.6620 10.6620 14.4077 14.4077 15.3474 15.3474 k = 0.4375 0.1083 0.6124 ( 1255 PWs) bands (ev): -10.0289 -10.0289 3.0071 3.0071 3.3512 3.3512 3.5641 3.5641 5.1767 5.1767 5.4861 5.4861 6.4668 6.4668 6.7512 6.7512 7.3038 7.3038 10.6385 10.6385 14.3817 14.3817 15.3353 15.3353 k = 0.4318 0.1181 0.6124 ( 1253 PWs) bands (ev): -10.0293 -10.0293 3.0071 3.0071 3.3447 3.3447 3.5698 3.5698 5.1699 5.1699 5.4834 5.4834 6.4806 6.4806 6.7538 6.7538 7.3106 7.3106 10.6149 10.6149 14.3575 14.3575 15.3229 15.3229 k = 0.4261 0.1279 0.6124 ( 1253 PWs) bands (ev): -10.0297 -10.0297 3.0069 3.0069 3.3387 3.3387 3.5754 3.5754 5.1624 5.1624 5.4813 5.4813 6.4944 6.4944 6.7562 6.7562 7.3174 7.3174 10.5919 10.5919 14.3352 14.3352 15.3105 15.3105 k = 0.4205 0.1378 0.6124 ( 1259 PWs) bands (ev): -10.0301 -10.0301 3.0066 3.0066 3.3333 3.3333 3.5807 3.5807 5.1544 5.1544 5.4798 5.4798 6.5077 6.5077 6.7584 6.7584 7.3240 7.3240 10.5697 10.5697 14.3150 14.3150 15.2987 15.2987 k = 0.4148 0.1476 0.6124 ( 1259 PWs) bands (ev): -10.0305 -10.0305 3.0062 3.0062 3.3285 3.3285 3.5857 3.5857 5.1464 5.1464 5.4789 5.4789 6.5203 6.5203 6.7604 6.7604 7.3304 7.3304 10.5488 10.5488 14.2969 14.2969 15.2876 15.2876 k = 0.4091 0.1575 0.6124 ( 1251 PWs) bands (ev): -10.0308 -10.0308 3.0057 3.0057 3.3242 3.3242 3.5903 3.5903 5.1386 5.1386 5.4784 5.4784 6.5320 6.5320 6.7621 6.7621 7.3364 7.3364 10.5298 10.5298 14.2812 14.2812 15.2776 15.2776 k = 0.4034 0.1673 0.6124 ( 1253 PWs) bands (ev): -10.0311 -10.0311 3.0052 3.0052 3.3206 3.3206 3.5944 3.5944 5.1314 5.1314 5.4782 5.4782 6.5423 6.5423 6.7636 6.7636 7.3418 7.3418 10.5129 10.5129 14.2677 14.2677 15.2688 15.2688 k = 0.3977 0.1771 0.6124 ( 1252 PWs) bands (ev): -10.0313 -10.0313 3.0048 3.0048 3.3176 3.3176 3.5979 3.5979 5.1251 5.1251 5.4782 5.4782 6.5511 6.5511 6.7647 6.7647 7.3465 7.3465 10.4985 10.4985 14.2566 14.2566 15.2615 15.2615 k = 0.3920 0.1870 0.6124 ( 1252 PWs) bands (ev): -10.0315 -10.0315 3.0044 3.0044 3.3153 3.3153 3.6007 3.6007 5.1199 5.1199 5.4783 5.4783 6.5582 6.5582 6.7656 6.7656 7.3502 7.3502 10.4870 10.4870 14.2480 14.2480 15.2557 15.2557 k = 0.3864 0.1968 0.6124 ( 1248 PWs) bands (ev): -10.0316 -10.0316 3.0041 3.0041 3.3137 3.3137 3.6028 3.6028 5.1161 5.1161 5.4784 5.4784 6.5634 6.5634 6.7663 6.7663 7.3530 7.3530 10.4786 10.4786 14.2418 14.2418 15.2515 15.2515 k = 0.3807 0.2067 0.6124 ( 1250 PWs) bands (ev): -10.0317 -10.0317 3.0039 3.0039 3.3127 3.3127 3.6041 3.6041 5.1137 5.1137 5.4784 5.4784 6.5665 6.5665 6.7666 6.7666 7.3547 7.3547 10.4735 10.4735 14.2380 14.2380 15.2489 15.2489 k = 0.3750 0.2165 0.6124 ( 1250 PWs) bands (ev): -10.0317 -10.0317 3.0038 3.0038 3.3123 3.3123 3.6045 3.6045 5.1129 5.1129 5.4785 5.4785 6.5676 6.5676 6.7668 6.7668 7.3553 7.3553 10.4718 10.4718 14.2368 14.2368 15.2481 15.2481 k = 0.3750 0.2165 0.6124 ( 1250 PWs) bands (ev): -10.0317 -10.0317 3.0038 3.0038 3.3123 3.3123 3.6045 3.6045 5.1129 5.1129 5.4785 5.4785 6.5676 6.5676 6.7668 6.7668 7.3553 7.3553 10.4718 10.4718 14.2368 14.2368 15.2481 15.2481 k = 0.3692 0.2132 0.6030 ( 1250 PWs) bands (ev): -10.0300 -10.0300 2.9450 2.9450 3.3092 3.3092 3.5721 3.5721 5.1448 5.1448 5.4870 5.4870 6.5747 6.5747 6.7682 6.7682 7.4127 7.4127 10.5472 10.5472 14.2573 14.2573 15.1210 15.1210 k = 0.3635 0.2098 0.5935 ( 1254 PWs) bands (ev): -10.0284 -10.0284 2.8879 2.8879 3.3052 3.3052 3.5429 3.5429 5.1755 5.1755 5.4956 5.4956 6.5805 6.5805 6.7684 6.7684 7.4700 7.4700 10.6222 10.6222 14.2650 14.2650 15.0128 15.0128 k = 0.3577 0.2065 0.5841 ( 1250 PWs) bands (ev): -10.0270 -10.0270 2.8327 2.8327 3.2997 3.2997 3.5173 3.5173 5.2044 5.2044 5.5044 5.5044 6.5852 6.5852 6.7674 6.7674 7.5268 7.5268 10.6960 10.6960 14.2526 14.2526 14.9318 14.9318 k = 0.3519 0.2032 0.5747 ( 1250 PWs) bands (ev): -10.0259 -10.0259 2.7797 2.7797 3.2924 3.2924 3.4958 3.4958 5.2312 5.2312 5.5139 5.5139 6.5891 6.5891 6.7651 6.7651 7.5827 7.5827 10.7676 10.7676 14.2145 14.2145 14.8846 14.8846 k = 0.3462 0.1999 0.5653 ( 1250 PWs) bands (ev): -10.0249 -10.0249 2.7289 2.7289 3.2829 3.2829 3.4789 3.4789 5.2552 5.2552 5.5244 5.5244 6.5924 6.5924 6.7616 6.7616 7.6373 7.6373 10.8360 10.8360 14.1515 14.1515 14.8713 14.8713 k = 0.3404 0.1965 0.5558 ( 1242 PWs) bands (ev): -10.0242 -10.0242 2.6805 2.6805 3.2712 3.2712 3.4666 3.4666 5.2762 5.2762 5.5361 5.5361 6.5950 6.5950 6.7570 6.7570 7.6903 7.6903 10.8999 10.8999 14.0717 14.0717 14.8853 14.8853 k = 0.3346 0.1932 0.5464 ( 1234 PWs) bands (ev): -10.0238 -10.0238 2.6347 2.6347 3.2576 3.2576 3.4588 3.4588 5.2937 5.2937 5.5493 5.5493 6.5972 6.5972 6.7513 6.7513 7.7414 7.7414 10.9581 10.9581 13.9848 13.9848 14.9186 14.9186 k = 0.3288 0.1899 0.5370 ( 1242 PWs) bands (ev): -10.0237 -10.0237 2.5914 2.5914 3.2426 3.2426 3.4549 3.4549 5.3076 5.3076 5.5638 5.5638 6.5989 6.5989 6.7445 6.7445 7.7902 7.7902 11.0087 11.0087 13.8984 13.8984 14.9651 14.9651 k = 0.3231 0.1865 0.5276 ( 1244 PWs) bands (ev): -10.0239 -10.0239 2.5509 2.5509 3.2270 3.2270 3.4543 3.4543 5.3180 5.3180 5.5796 5.5796 6.6002 6.6002 6.7367 6.7367 7.8366 7.8366 11.0500 11.0500 13.8186 13.8186 15.0207 15.0207 k = 0.3173 0.1832 0.5182 ( 1244 PWs) bands (ev): -10.0245 -10.0245 2.5132 2.5132 3.2113 3.2113 3.4563 3.4563 5.3251 5.3251 5.5963 5.5963 6.6011 6.6011 6.7279 6.7279 7.8802 7.8802 11.0802 11.0802 13.7495 13.7495 15.0833 15.0833 k = 0.3115 0.1799 0.5087 ( 1242 PWs) bands (ev): -10.0254 -10.0254 2.4784 2.4784 3.1962 3.1962 3.4607 3.4607 5.3292 5.3292 5.6134 5.6134 6.6016 6.6016 6.7181 6.7181 7.9209 7.9209 11.0974 11.0974 13.6946 13.6946 15.1515 15.1515 k = 0.3058 0.1765 0.4993 ( 1254 PWs) bands (ev): -10.0268 -10.0268 2.4466 2.4466 3.1819 3.1819 3.4669 3.4669 5.3307 5.3307 5.6304 5.6304 6.6016 6.6016 6.7075 6.7075 7.9584 7.9584 11.1001 11.1001 13.6564 13.6564 15.2243 15.2243 k = 0.3000 0.1732 0.4899 ( 1256 PWs) bands (ev): -10.0285 -10.0285 2.4178 2.4178 3.1688 3.1688 3.4747 3.4747 5.3301 5.3301 5.6469 5.6469 6.6012 6.6012 6.6961 6.6961 7.9926 7.9926 11.0871 11.0871 13.6366 13.6366 15.3012 15.3012 k = 0.2942 0.1699 0.4805 ( 1252 PWs) bands (ev): -10.0306 -10.0306 2.3922 2.3922 3.1571 3.1571 3.4840 3.4840 5.3275 5.3275 5.6624 5.6624 6.6003 6.6003 6.6839 6.6839 8.0233 8.0233 11.0582 11.0582 13.6361 13.6361 15.3819 15.3819 k = 0.2885 0.1665 0.4711 ( 1252 PWs) bands (ev): -10.0331 -10.0331 2.3697 2.3697 3.1470 3.1470 3.4945 3.4945 5.3233 5.3233 5.6766 5.6766 6.5987 6.5987 6.6710 6.6710 8.0503 8.0503 11.0138 11.0138 13.6549 13.6549 15.4661 15.4661 k = 0.2827 0.1632 0.4616 ( 1252 PWs) bands (ev): -10.0360 -10.0360 2.3505 2.3505 3.1386 3.1386 3.5063 3.5063 5.3178 5.3178 5.6894 5.6894 6.5962 6.5962 6.6576 6.6576 8.0735 8.0735 10.9549 10.9549 13.6922 13.6922 15.5537 15.5537 k = 0.2769 0.1599 0.4522 ( 1252 PWs) bands (ev): -10.0394 -10.0394 2.3345 2.3345 3.1320 3.1320 3.5192 3.5192 5.3111 5.3111 5.7004 5.7004 6.5927 6.5927 6.6437 6.6437 8.0928 8.0928 10.8830 10.8830 13.7467 13.7467 15.6445 15.6445 k = 0.2712 0.1566 0.4428 ( 1260 PWs) bands (ev): -10.0432 -10.0432 2.3218 2.3218 3.1273 3.1273 3.5332 3.5332 5.3033 5.3033 5.7096 5.7096 6.5879 6.5879 6.6296 6.6296 8.1080 8.1080 10.7999 10.7999 13.8168 13.8168 15.7384 15.7384 k = 0.2654 0.1532 0.4334 ( 1256 PWs) bands (ev): -10.0474 -10.0474 2.3124 2.3124 3.1244 3.1244 3.5483 3.5483 5.2947 5.2947 5.7169 5.7169 6.5813 6.5813 6.6158 6.6158 8.1191 8.1191 10.7074 10.7074 13.9010 13.9010 15.8354 15.8354 k = 0.2596 0.1499 0.4240 ( 1258 PWs) bands (ev): -10.0521 -10.0521 2.3065 2.3065 3.1236 3.1236 3.5643 3.5643 5.2852 5.2852 5.7223 5.7223 6.5723 6.5723 6.6027 6.6027 8.1261 8.1261 10.6074 10.6074 13.9975 13.9975 15.9355 15.9355 k = 0.2538 0.1466 0.4145 ( 1264 PWs) bands (ev): -10.0572 -10.0572 2.3038 2.3038 3.1248 3.1248 3.5813 3.5813 5.2751 5.2751 5.7256 5.7256 6.5604 6.5604 6.5907 6.5907 8.1289 8.1289 10.5012 10.5012 14.1050 14.1050 16.0387 16.0387 k = 0.2481 0.1432 0.4051 ( 1264 PWs) bands (ev): -10.0627 -10.0627 2.3046 2.3046 3.1280 3.1280 3.5992 3.5992 5.2644 5.2644 5.7271 5.7271 6.5459 6.5459 6.5796 6.5796 8.1274 8.1274 10.3902 10.3902 14.2222 14.2222 16.1448 16.1448 k = 0.2423 0.1399 0.3957 ( 1263 PWs) bands (ev): -10.0686 -10.0686 2.3088 2.3088 3.1332 3.1332 3.6181 3.6181 5.2531 5.2531 5.7265 5.7265 6.5294 6.5294 6.5687 6.5687 8.1217 8.1217 10.2754 10.2754 14.3481 14.3481 16.2540 16.2540 k = 0.2365 0.1366 0.3863 ( 1261 PWs) bands (ev): -10.0750 -10.0750 2.3164 2.3164 3.1405 3.1405 3.6379 3.6379 5.2414 5.2414 5.7241 5.7241 6.5116 6.5116 6.5571 6.5571 8.1118 8.1118 10.1578 10.1578 14.4818 14.4818 16.3663 16.3663 k = 0.2308 0.1332 0.3768 ( 1261 PWs) bands (ev): -10.0817 -10.0817 2.3275 2.3275 3.1498 3.1498 3.6585 3.6585 5.2293 5.2293 5.7199 5.7199 6.4929 6.4929 6.5447 6.5447 8.0977 8.0977 10.0382 10.0382 14.6225 14.6225 16.4816 16.4816 k = 0.2250 0.1299 0.3674 ( 1253 PWs) bands (ev): -10.0888 -10.0888 2.3419 2.3419 3.1613 3.1613 3.6800 3.6800 5.2169 5.2169 5.7139 5.7139 6.4734 6.4734 6.5313 6.5313 8.0795 8.0795 9.9170 9.9170 14.7697 14.7697 16.5999 16.5999 k = 0.2192 0.1266 0.3580 ( 1251 PWs) bands (ev): -10.0963 -10.0963 2.3597 2.3597 3.1747 3.1747 3.7023 3.7023 5.2041 5.2041 5.7062 5.7062 6.4532 6.4532 6.5166 6.5166 8.0572 8.0572 9.7948 9.7948 14.9228 14.9228 16.7212 16.7212 k = 0.2135 0.1232 0.3486 ( 1251 PWs) bands (ev): -10.1041 -10.1041 2.3809 2.3809 3.1903 3.1903 3.7255 3.7255 5.1911 5.1911 5.6969 5.6969 6.4324 6.4324 6.5007 6.5007 8.0309 8.0309 9.6719 9.6719 15.0812 15.0812 16.8457 16.8457 k = 0.2077 0.1199 0.3392 ( 1259 PWs) bands (ev): -10.1122 -10.1122 2.4054 2.4054 3.2079 3.2079 3.7493 3.7493 5.1780 5.1780 5.6860 5.6860 6.4111 6.4111 6.4837 6.4837 8.0007 8.0007 9.5486 9.5486 15.2447 15.2447 16.9732 16.9732 k = 0.2019 0.1166 0.3297 ( 1259 PWs) bands (ev): -10.1206 -10.1206 2.4333 2.4333 3.2275 3.2275 3.7740 3.7740 5.1647 5.1647 5.6735 5.6735 6.3894 6.3894 6.4657 6.4657 7.9668 7.9668 9.4252 9.4252 15.4128 15.4128 17.1038 17.1038 k = 0.1962 0.1132 0.3203 ( 1259 PWs) bands (ev): -10.1293 -10.1293 2.4645 2.4645 3.2492 3.2492 3.7993 3.7993 5.1513 5.1513 5.6597 5.6597 6.3671 6.3671 6.4466 6.4466 7.9293 7.9293 9.3017 9.3017 15.5852 15.5852 17.2375 17.2375 k = 0.1904 0.1099 0.3109 ( 1259 PWs) bands (ev): -10.1382 -10.1382 2.4989 2.4989 3.2729 3.2729 3.8253 3.8253 5.1378 5.1378 5.6444 5.6444 6.3445 6.3445 6.4266 6.4266 7.8882 7.8882 9.1784 9.1784 15.7615 15.7615 17.3744 17.3744 k = 0.1846 0.1066 0.3015 ( 1257 PWs) bands (ev): -10.1474 -10.1474 2.5366 2.5366 3.2986 3.2986 3.8520 3.8520 5.1243 5.1243 5.6279 5.6279 6.3214 6.3214 6.4059 6.4059 7.8438 7.8438 9.0553 9.0553 15.9414 15.9414 17.5143 17.5143 k = 0.1788 0.1033 0.2921 ( 1257 PWs) bands (ev): -10.1567 -10.1567 2.5775 2.5775 3.3263 3.3263 3.8793 3.8793 5.1109 5.1109 5.6101 5.6101 6.2980 6.2980 6.3845 6.3845 7.7961 7.7961 8.9325 8.9325 16.1247 16.1247 17.6575 17.6575 k = 0.1731 0.0999 0.2826 ( 1259 PWs) bands (ev): -10.1662 -10.1662 2.6214 2.6214 3.3559 3.3559 3.9071 3.9071 5.0975 5.0975 5.5911 5.5911 6.2742 6.2742 6.3627 6.3627 7.7454 7.7454 8.8101 8.8101 16.3108 16.3108 17.8037 17.8037 k = 0.1673 0.0966 0.2732 ( 1263 PWs) bands (ev): -10.1758 -10.1758 2.6685 2.6685 3.3874 3.3874 3.9355 3.9355 5.0842 5.0842 5.5711 5.5711 6.2501 6.2501 6.3405 6.3405 7.6918 7.6918 8.6880 8.6880 16.4996 16.4996 17.9531 17.9531 k = 0.1615 0.0933 0.2638 ( 1263 PWs) bands (ev): -10.1855 -10.1855 2.7186 2.7186 3.4208 3.4208 3.9643 3.9643 5.0711 5.0711 5.5499 5.5499 6.2259 6.2259 6.3182 6.3182 7.6356 7.6356 8.5662 8.5662 16.6906 16.6906 18.1055 18.1055 k = 0.1558 0.0899 0.2544 ( 1263 PWs) bands (ev): -10.1953 -10.1953 2.7717 2.7717 3.4561 3.4561 3.9935 3.9935 5.0581 5.0581 5.5279 5.5279 6.2014 6.2014 6.2957 6.2957 7.5767 7.5767 8.4448 8.4448 16.8835 16.8835 18.2610 18.2610 k = 0.1500 0.0866 0.2449 ( 1259 PWs) bands (ev): -10.2050 -10.2050 2.8277 2.8277 3.4932 3.4932 4.0232 4.0232 5.0454 5.0454 5.5050 5.5050 6.1769 6.1769 6.2732 6.2732 7.5156 7.5156 8.3238 8.3238 17.0780 17.0780 18.4194 18.4194 k = 0.1442 0.0833 0.2355 ( 1259 PWs) bands (ev): -10.2148 -10.2148 2.8865 2.8865 3.5320 3.5320 4.0531 4.0531 5.0329 5.0329 5.4812 5.4812 6.1524 6.1524 6.2509 6.2509 7.4523 7.4523 8.2032 8.2032 17.2735 17.2735 18.5805 18.5805 k = 0.1385 0.0799 0.2261 ( 1269 PWs) bands (ev): -10.2245 -10.2245 2.9480 2.9480 3.5725 3.5725 4.0833 4.0833 5.0208 5.0208 5.4568 5.4568 6.1279 6.1279 6.2288 6.2288 7.3870 7.3870 8.0829 8.0829 17.4697 17.4697 18.7441 18.7441 k = 0.1327 0.0766 0.2167 ( 1269 PWs) bands (ev): -10.2341 -10.2341 3.0123 3.0123 3.6147 3.6147 4.1137 4.1137 5.0090 5.0090 5.4319 5.4319 6.1035 6.1035 6.2069 6.2069 7.3200 7.3200 7.9630 7.9630 17.6663 17.6663 18.9099 18.9099 k = 0.1269 0.0733 0.2073 ( 1265 PWs) bands (ev): -10.2437 -10.2437 3.0791 3.0791 3.6584 3.6584 4.1442 4.1442 4.9975 4.9975 5.4064 5.4064 6.0793 6.0793 6.1855 6.1855 7.2514 7.2514 7.8435 7.8435 17.8627 17.8627 19.0774 19.0774 k = 0.1212 0.0699 0.1978 ( 1265 PWs) bands (ev): -10.2530 -10.2530 3.1485 3.1485 3.7036 3.7036 4.1747 4.1747 4.9865 4.9865 5.3807 5.3807 6.0554 6.0554 6.1644 6.1644 7.1814 7.1814 7.7245 7.7245 18.0586 18.0586 19.2459 19.2459 k = 0.1154 0.0666 0.1884 ( 1265 PWs) bands (ev): -10.2622 -10.2622 3.2202 3.2202 3.7503 3.7503 4.2053 4.2053 4.9760 4.9760 5.3546 5.3546 6.0319 6.0319 6.1438 6.1438 7.1103 7.1103 7.6058 7.6058 18.2536 18.2536 19.4145 19.4145 k = 0.1096 0.0633 0.1790 ( 1265 PWs) bands (ev): -10.2712 -10.2712 3.2943 3.2943 3.7982 3.7982 4.2357 4.2357 4.9660 4.9660 5.3285 5.3285 6.0087 6.0087 6.1237 6.1237 7.0382 7.0382 7.4877 7.4877 18.4472 18.4472 19.5819 19.5819 k = 0.1038 0.0600 0.1696 ( 1265 PWs) bands (ev): -10.2799 -10.2799 3.3705 3.3705 3.8474 3.8474 4.2660 4.2660 4.9566 4.9566 5.3024 5.3024 5.9859 5.9859 6.1041 6.1041 6.9654 6.9654 7.3701 7.3701 18.6390 18.6390 19.7466 19.7466 k = 0.0981 0.0566 0.1602 ( 1271 PWs) bands (ev): -10.2884 -10.2884 3.4487 3.4487 3.8977 3.8977 4.2961 4.2961 4.9478 4.9478 5.2765 5.2765 5.9636 5.9636 6.0851 6.0851 6.8921 6.8921 7.2531 7.2531 18.8286 18.8286 19.9064 19.9064 k = 0.0923 0.0533 0.1507 ( 1273 PWs) bands (ev): -10.2965 -10.2965 3.5289 3.5289 3.9489 3.9489 4.3258 4.3258 4.9397 4.9397 5.2508 5.2508 5.9418 5.9418 6.0666 6.0666 6.8185 6.8185 7.1370 7.1370 19.0156 19.0156 20.0588 20.0588 k = 0.0865 0.0500 0.1413 ( 1273 PWs) bands (ev): -10.3044 -10.3044 3.6106 3.6106 4.0009 4.0009 4.3551 4.3551 4.9323 4.9323 5.2255 5.2255 5.9205 5.9205 6.0487 6.0487 6.7449 6.7449 7.0219 7.0219 19.1994 19.1994 20.2009 20.2009 k = 0.0808 0.0466 0.1319 ( 1265 PWs) bands (ev): -10.3118 -10.3118 3.6939 3.6939 4.0536 4.0536 4.3840 4.3840 4.9258 4.9258 5.2006 5.2006 5.8999 5.8999 6.0312 6.0312 6.6715 6.6715 6.9081 6.9081 19.3796 19.3796 20.3296 20.3296 k = 0.0750 0.0433 0.1225 ( 1265 PWs) bands (ev): -10.3189 -10.3189 3.7783 3.7783 4.1066 4.1066 4.4125 4.4125 4.9202 4.9202 5.1764 5.1764 5.8798 5.8798 6.0140 6.0140 6.5984 6.5984 6.7960 6.7960 19.5555 19.5555 20.4420 20.4420 k = 0.0692 0.0400 0.1131 ( 1261 PWs) bands (ev): -10.3255 -10.3255 3.8635 3.8635 4.1597 4.1597 4.4405 4.4405 4.9156 4.9156 5.1528 5.1528 5.8604 5.8604 5.9969 5.9969 6.5259 6.5259 6.6862 6.6862 19.7263 19.7263 20.5366 20.5366 k = 0.0635 0.0366 0.1036 ( 1257 PWs) bands (ev): -10.3317 -10.3317 3.9490 3.9490 4.2126 4.2126 4.4682 4.4682 4.9121 4.9121 5.1299 5.1299 5.8417 5.8417 5.9795 5.9795 6.4539 6.4539 6.5799 6.5799 19.8909 19.8909 20.6132 20.6132 k = 0.0577 0.0333 0.0942 ( 1251 PWs) bands (ev): -10.3374 -10.3374 4.0340 4.0340 4.2649 4.2649 4.4960 4.4960 4.9098 4.9098 5.1079 5.1079 5.8236 5.8236 5.9611 5.9611 6.3821 6.3821 6.4789 6.4789 20.0479 20.0479 20.6736 20.6736 k = 0.0519 0.0300 0.0848 ( 1251 PWs) bands (ev): -10.3427 -10.3427 4.1177 4.1177 4.3158 4.3158 4.5245 4.5245 4.9087 4.9087 5.0868 5.0868 5.8060 5.8060 5.9405 5.9405 6.3096 6.3096 6.3862 6.3862 20.1953 20.1953 20.7211 20.7211 k = 0.0462 0.0266 0.0754 ( 1247 PWs) bands (ev): -10.3474 -10.3474 4.1985 4.1985 4.3646 4.3646 4.5550 4.5550 4.9089 4.9089 5.0667 5.0667 5.7885 5.7885 5.9158 5.9158 6.2364 6.2364 6.3052 6.3052 20.3298 20.3298 20.7605 20.7605 k = 0.0404 0.0233 0.0659 ( 1247 PWs) bands (ev): -10.3516 -10.3516 4.2745 4.2745 4.4096 4.4096 4.5896 4.5896 4.9105 4.9105 5.0477 5.0477 5.7699 5.7699 5.8845 5.8845 6.1672 6.1672 6.2364 6.2364 20.4468 20.4468 20.7980 20.7980 k = 0.0346 0.0200 0.0565 ( 1243 PWs) bands (ev): -10.3553 -10.3553 4.3435 4.3435 4.4488 4.4488 4.6309 4.6309 4.9134 4.9134 5.0300 5.0300 5.7468 5.7468 5.8464 5.8464 6.1094 6.1094 6.1773 6.1773 20.5399 20.5399 20.8409 20.8409 k = 0.0288 0.0167 0.0471 ( 1243 PWs) bands (ev): -10.3585 -10.3585 4.4032 4.4032 4.4804 4.4804 4.6805 4.6805 4.9177 4.9177 5.0138 5.0138 5.7112 5.7112 5.8090 5.8090 6.0674 6.0674 6.1265 6.1265 20.6042 20.6042 20.8941 20.8941 k = 0.0231 0.0133 0.0377 ( 1243 PWs) bands (ev): -10.3611 -10.3611 4.4524 4.4524 4.5041 4.5041 4.7368 4.7368 4.9236 4.9236 4.9994 4.9994 5.6568 5.6568 5.7833 5.7833 6.0394 6.0394 6.0836 6.0836 20.6427 20.6427 20.9542 20.9542 k = 0.0173 0.0100 0.0283 ( 1243 PWs) bands (ev): -10.3631 -10.3631 4.4907 4.4907 4.5209 4.5209 4.7938 4.7938 4.9320 4.9320 4.9874 4.9874 5.5920 5.5920 5.7683 5.7683 6.0216 6.0216 6.0491 6.0491 20.6638 20.6638 21.0117 21.0117 k = 0.0115 0.0067 0.0188 ( 1243 PWs) bands (ev): -10.3645 -10.3645 4.5182 4.5182 4.5320 4.5320 4.8416 4.8416 4.9449 4.9449 4.9781 4.9781 5.5302 5.5302 5.7595 5.7595 6.0107 6.0107 6.0237 6.0237 20.6750 20.6750 21.0579 21.0579 k = 0.0058 0.0033 0.0094 ( 1243 PWs) bands (ev): -10.3654 -10.3654 4.5349 4.5349 4.5384 4.5384 4.8700 4.8700 4.9616 4.9616 4.9722 4.9722 5.4842 5.4842 5.7548 5.7548 6.0048 6.0048 6.0081 6.0081 20.6804 20.6804 21.0876 21.0876 k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -10.3657 -10.3657 4.5404 4.5404 4.5404 4.5404 4.8785 4.8785 4.9702 4.9702 4.9702 4.9702 5.4667 5.4667 5.7532 5.7532 6.0029 6.0029 6.0029 6.0029 20.6820 20.6820 21.0978 21.0978 k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -10.3657 -10.3657 4.5404 4.5404 4.5404 4.5404 4.8785 4.8785 4.9702 4.9702 4.9702 4.9702 5.4667 5.4667 5.7532 5.7532 6.0029 6.0029 6.0029 6.0029 20.6820 20.6820 21.0978 21.0978 k = 0.0094 0.0054 0.0039 ( 1243 PWs) bands (ev): -10.3654 -10.3654 4.5357 4.5357 4.5375 4.5375 4.8701 4.8701 4.9607 4.9607 4.9729 4.9729 5.4843 5.4843 5.7548 5.7548 6.0059 6.0059 6.0070 6.0070 20.6804 20.6804 21.0876 21.0876 k = 0.0189 0.0109 0.0077 ( 1243 PWs) bands (ev): -10.3645 -10.3645 4.5221 4.5221 4.5282 4.5282 4.8424 4.8424 4.9409 4.9409 4.9806 4.9806 5.5311 5.5311 5.7597 5.7597 6.0150 6.0150 6.0191 6.0191 20.6747 20.6747 21.0581 21.0581 k = 0.0283 0.0163 0.0116 ( 1243 PWs) bands (ev): -10.3631 -10.3631 4.5005 4.5005 4.5114 4.5114 4.7954 4.7954 4.9228 4.9228 4.9924 4.9924 5.5951 5.5951 5.7694 5.7694 6.0299 6.0299 6.0390 6.0390 20.6621 20.6621 21.0130 21.0130 k = 0.0377 0.0218 0.0154 ( 1243 PWs) bands (ev): -10.3611 -10.3611 4.4723 4.4723 4.4850 4.4850 4.7381 4.7381 4.9084 4.9084 5.0072 5.0072 5.6631 5.6631 5.7889 5.7889 6.0505 6.0505 6.0661 6.0661 20.6364 20.6364 20.9599 20.9599 k = 0.0472 0.0272 0.0193 ( 1243 PWs) bands (ev): -10.3584 -10.3584 4.4389 4.4389 4.4464 4.4464 4.6797 4.6797 4.8967 4.8967 5.0240 5.0240 5.7162 5.7162 5.8319 5.8319 6.0763 6.0763 6.0997 6.0997 20.5875 20.5875 20.9102 20.9102 k = 0.0566 0.0327 0.0231 ( 1243 PWs) bands (ev): -10.3553 -10.3553 4.3941 4.3941 4.4013 4.4013 4.6255 4.6255 4.8875 4.8875 5.0420 5.0420 5.7453 5.7453 5.9048 5.9048 6.1071 6.1071 6.1392 6.1392 20.5066 20.5066 20.8745 20.8745 k = 0.0660 0.0381 0.0270 ( 1243 PWs) bands (ev): -10.3516 -10.3516 4.3294 4.3294 4.3606 4.3606 4.5766 4.5766 4.8809 4.8809 5.0608 5.0608 5.7629 5.7629 5.9930 5.9930 6.1423 6.1423 6.1841 6.1841 20.3938 20.3938 20.8541 20.8541 k = 0.0755 0.0436 0.0308 ( 1249 PWs) bands (ev): -10.3473 -10.3473 4.2552 4.2552 4.3174 4.3174 4.5311 4.5311 4.8773 4.8773 5.0798 5.0798 5.7773 5.7773 6.0869 6.0869 6.1816 6.1816 6.2341 6.2341 20.2556 20.2556 20.8437 20.8437 k = 0.0849 0.0490 0.0347 ( 1249 PWs) bands (ev): -10.3425 -10.3425 4.1752 4.1752 4.2723 4.2723 4.4870 4.4870 4.8767 4.8767 5.0990 5.0990 5.7909 5.7909 6.1817 6.1817 6.2245 6.2245 6.2901 6.2901 20.0982 20.0982 20.8379 20.8379 k = 0.0943 0.0545 0.0385 ( 1255 PWs) bands (ev): -10.3372 -10.3372 4.0916 4.0916 4.2259 4.2259 4.4428 4.4428 4.8790 4.8790 5.1183 5.1183 5.8048 5.8048 6.2705 6.2705 6.2724 6.2724 6.3554 6.3554 19.9261 19.9261 20.8329 20.8329 k = 0.1038 0.0599 0.0424 ( 1261 PWs) bands (ev): -10.3314 -10.3314 4.0061 4.0061 4.1784 4.1784 4.3979 4.3979 4.8838 4.8838 5.1376 5.1376 5.8194 5.8194 6.3193 6.3193 6.3521 6.3521 6.4354 6.4354 19.7424 19.7424 20.8255 20.8255 k = 0.1132 0.0654 0.0462 ( 1261 PWs) bands (ev): -10.3252 -10.3252 3.9197 3.9197 4.1303 4.1303 4.3523 4.3523 4.8911 4.8911 5.1570 5.1570 5.8347 5.8347 6.3704 6.3704 6.4210 6.4210 6.5292 6.5292 19.5492 19.5492 20.8128 20.8128 k = 0.1226 0.0708 0.0501 ( 1267 PWs) bands (ev): -10.3185 -10.3185 3.8331 3.8331 4.0818 4.0818 4.3059 4.3059 4.9005 4.9005 5.1765 5.1765 5.8510 5.8510 6.4236 6.4236 6.4850 6.4850 6.6303 6.6303 19.3482 19.3482 20.7919 20.7919 k = 0.1321 0.0763 0.0539 ( 1266 PWs) bands (ev): -10.3113 -10.3113 3.7467 3.7467 4.0331 4.0331 4.2589 4.2589 4.9118 4.9118 5.1961 5.1961 5.8682 5.8682 6.4785 6.4785 6.5477 6.5477 6.7348 6.7348 19.1411 19.1411 20.7598 20.7598 k = 0.1415 0.0817 0.0578 ( 1266 PWs) bands (ev): -10.3037 -10.3037 3.6607 3.6607 3.9844 3.9844 4.2116 4.2116 4.9248 4.9248 5.2159 5.2159 5.8863 5.8863 6.5347 6.5347 6.6100 6.6100 6.8411 6.8411 18.9289 18.9289 20.7143 20.7143 k = 0.1509 0.0871 0.0616 ( 1266 PWs) bands (ev): -10.2958 -10.2958 3.5756 3.5756 3.9359 3.9359 4.1642 4.1642 4.9393 4.9393 5.2358 5.2358 5.9054 5.9054 6.5921 6.5921 6.6723 6.6723 6.9487 6.9487 18.7127 18.7127 20.6537 20.6537 k = 0.1604 0.0926 0.0655 ( 1266 PWs) bands (ev): -10.2874 -10.2874 3.4913 3.4913 3.8877 3.8877 4.1169 4.1169 4.9553 4.9553 5.2560 5.2560 5.9254 5.9254 6.6504 6.6504 6.7346 6.7346 7.0570 7.0570 18.4933 18.4933 20.5780 20.5780 k = 0.1698 0.0980 0.0693 ( 1272 PWs) bands (ev): -10.2788 -10.2788 3.4082 3.4082 3.8400 3.8400 4.0698 4.0698 4.9725 4.9725 5.2763 5.2763 5.9463 5.9463 6.7094 6.7094 6.7970 6.7970 7.1661 7.1661 18.2717 18.2717 20.4887 20.4887 k = 0.1792 0.1035 0.0732 ( 1272 PWs) bands (ev): -10.2698 -10.2698 3.3262 3.3262 3.7928 3.7928 4.0230 4.0230 4.9909 4.9909 5.2969 5.2969 5.9681 5.9681 6.7688 6.7688 6.8592 6.8592 7.2758 7.2758 18.0483 18.0483 20.3879 20.3879 k = 0.1887 0.1089 0.0770 ( 1266 PWs) bands (ev): -10.2606 -10.2606 3.2456 3.2456 3.7462 3.7462 3.9768 3.9768 5.0104 5.0104 5.3177 5.3177 5.9908 5.9908 6.8285 6.8285 6.9213 6.9213 7.3859 7.3859 17.8238 17.8238 20.2782 20.2782 k = 0.1981 0.1144 0.0809 ( 1266 PWs) bands (ev): -10.2511 -10.2511 3.1665 3.1665 3.7004 3.7004 3.9312 3.9312 5.0308 5.0308 5.3387 5.3387 6.0142 6.0142 6.8883 6.8883 6.9830 6.9830 7.4965 7.4965 17.5987 17.5987 20.1621 20.1621 k = 0.2075 0.1198 0.0847 ( 1266 PWs) bands (ev): -10.2414 -10.2414 3.0888 3.0888 3.6555 3.6555 3.8864 3.8864 5.0521 5.0521 5.3598 5.3598 6.0384 6.0384 6.9480 6.9480 7.0442 7.0442 7.6075 7.6075 17.3735 17.3735 20.0417 20.0417 k = 0.2170 0.1253 0.0886 ( 1260 PWs) bands (ev): -10.2315 -10.2315 3.0128 3.0128 3.6114 3.6114 3.8423 3.8423 5.0743 5.0743 5.3812 5.3812 6.0632 6.0632 7.0075 7.0075 7.1049 7.1049 7.7189 7.7189 17.1486 17.1486 19.9185 19.9185 k = 0.2264 0.1307 0.0924 ( 1260 PWs) bands (ev): -10.2215 -10.2215 2.9384 2.9384 3.5683 3.5683 3.7992 3.7992 5.0971 5.0971 5.4026 5.4026 6.0887 6.0887 7.0666 7.0666 7.1649 7.1649 7.8306 7.8306 16.9243 16.9243 19.7939 19.7939 k = 0.2358 0.1362 0.0963 ( 1260 PWs) bands (ev): -10.2113 -10.2113 2.8659 2.8659 3.5262 3.5262 3.7571 3.7571 5.1205 5.1205 5.4241 5.4241 6.1147 6.1147 7.1253 7.1253 7.2242 7.2242 7.9426 7.9426 16.7009 16.7009 19.6690 19.6690 k = 0.2453 0.1416 0.1001 ( 1260 PWs) bands (ev): -10.2011 -10.2011 2.7951 2.7951 3.4852 3.4852 3.7160 3.7160 5.1445 5.1445 5.4456 5.4456 6.1412 6.1412 7.1833 7.1833 7.2826 7.2826 8.0550 8.0550 16.4788 16.4788 19.5445 19.5445 k = 0.2547 0.1471 0.1040 ( 1257 PWs) bands (ev): -10.1908 -10.1908 2.7263 2.7263 3.4454 3.4454 3.6760 3.6760 5.1689 5.1689 5.4671 5.4671 6.1681 6.1681 7.2406 7.2406 7.3399 7.3399 8.1678 8.1678 16.2581 16.2581 19.4212 19.4212 k = 0.2642 0.1525 0.1078 ( 1257 PWs) bands (ev): -10.1805 -10.1805 2.6595 2.6595 3.4067 3.4067 3.6372 3.6372 5.1937 5.1937 5.4885 5.4885 6.1953 6.1953 7.2970 7.2970 7.3962 7.3962 8.2810 8.2810 16.0391 16.0391 19.2995 19.2995 k = 0.2736 0.1580 0.1117 ( 1251 PWs) bands (ev): -10.1703 -10.1703 2.5947 2.5947 3.3693 3.3693 3.5996 3.5996 5.2187 5.2187 5.5097 5.5097 6.2228 6.2228 7.3524 7.3524 7.4513 7.4513 8.3945 8.3945 15.8221 15.8221 19.1800 19.1800 k = 0.2830 0.1634 0.1155 ( 1254 PWs) bands (ev): -10.1601 -10.1601 2.5320 2.5320 3.3331 3.3331 3.5632 3.5632 5.2438 5.2438 5.5308 5.5308 6.2504 6.2504 7.4066 7.4066 7.5052 7.5052 8.5085 8.5085 15.6071 15.6071 19.0629 19.0629 k = 0.2925 0.1688 0.1194 ( 1266 PWs) bands (ev): -10.1500 -10.1500 2.4715 2.4715 3.2982 3.2982 3.5282 3.5282 5.2690 5.2690 5.5516 5.5516 6.2781 6.2781 7.4597 7.4597 7.5576 7.5576 8.6229 8.6229 15.3943 15.3943 18.9487 18.9487 k = 0.3019 0.1743 0.1232 ( 1266 PWs) bands (ev): -10.1401 -10.1401 2.4132 2.4132 3.2647 3.2647 3.4945 3.4945 5.2941 5.2941 5.5721 5.5721 6.3057 6.3057 7.5114 7.5114 7.6086 7.6086 8.7378 8.7378 15.1840 15.1840 18.8376 18.8376 k = 0.3113 0.1797 0.1271 ( 1266 PWs) bands (ev): -10.1303 -10.1303 2.3572 2.3572 3.2325 3.2325 3.4621 3.4621 5.3190 5.3190 5.5922 5.5922 6.3332 6.3332 7.5616 7.5616 7.6580 7.6580 8.8533 8.8533 14.9761 14.9761 18.7300 18.7300 k = 0.3208 0.1852 0.1309 ( 1272 PWs) bands (ev): -10.1208 -10.1208 2.3036 2.3036 3.2018 3.2018 3.4312 3.4312 5.3437 5.3437 5.6118 5.6118 6.3604 6.3604 7.6103 7.6103 7.7057 7.7057 8.9694 8.9694 14.7709 14.7709 18.6259 18.6259 k = 0.3302 0.1906 0.1348 ( 1272 PWs) bands (ev): -10.1114 -10.1114 2.2523 2.2523 3.1724 3.1724 3.4016 3.4016 5.3680 5.3680 5.6310 5.6310 6.3872 6.3872 7.6572 7.6572 7.7517 7.7517 9.0861 9.0861 14.5685 14.5685 18.5258 18.5258 k = 0.3396 0.1961 0.1387 ( 1272 PWs) bands (ev): -10.1024 -10.1024 2.2035 2.2035 3.1445 3.1445 3.3736 3.3736 5.3918 5.3918 5.6495 5.6495 6.4136 6.4136 7.7024 7.7024 7.7959 7.7959 9.2036 9.2036 14.3688 14.3688 18.4298 18.4298 k = 0.3491 0.2015 0.1425 ( 1272 PWs) bands (ev): -10.0937 -10.0937 2.1572 2.1572 3.1181 3.1181 3.3470 3.3470 5.4149 5.4149 5.6674 5.6674 6.4393 6.4393 7.7457 7.7457 7.8381 7.8381 9.3219 9.3219 14.1721 14.1721 18.3381 18.3381 k = 0.3585 0.2070 0.1464 ( 1260 PWs) bands (ev): -10.0853 -10.0853 2.1135 2.1135 3.0932 3.0932 3.3220 3.3220 5.4374 5.4374 5.6846 5.6846 6.4643 6.4643 7.7871 7.7871 7.8783 7.8783 9.4410 9.4410 13.9784 13.9784 18.2509 18.2509 k = 0.3679 0.2124 0.1502 ( 1254 PWs) bands (ev): -10.0773 -10.0773 2.0723 2.0723 3.0698 3.0698 3.2984 3.2984 5.4590 5.4590 5.7010 5.7010 6.4885 6.4885 7.8263 7.8263 7.9164 7.9164 9.5611 9.5611 13.7877 13.7877 18.1684 18.1684 k = 0.3774 0.2179 0.1541 ( 1254 PWs) bands (ev): -10.0697 -10.0697 2.0338 2.0338 3.0480 3.0480 3.2764 3.2764 5.4797 5.4797 5.7166 5.7166 6.5116 6.5116 7.8633 7.8633 7.9523 7.9523 9.6823 9.6823 13.6001 13.6001 18.0907 18.0907 k = 0.3868 0.2233 0.1579 ( 1254 PWs) bands (ev): -10.0626 -10.0626 1.9980 1.9980 3.0277 3.0277 3.2560 3.2560 5.4993 5.4993 5.7313 5.7313 6.5337 6.5337 7.8980 7.8980 7.9859 7.9859 9.8046 9.8046 13.4156 13.4156 18.0181 18.0181 k = 0.3962 0.2288 0.1618 ( 1251 PWs) bands (ev): -10.0559 -10.0559 1.9649 1.9649 3.0089 3.0089 3.2371 3.2371 5.5178 5.5178 5.7451 5.7451 6.5545 6.5545 7.9303 7.9303 8.0171 8.0171 9.9280 9.9280 13.2344 13.2344 17.9507 17.9507 k = 0.4057 0.2342 0.1656 ( 1251 PWs) bands (ev): -10.0497 -10.0497 1.9346 1.9346 2.9918 2.9918 3.2199 3.2199 5.5350 5.5350 5.7578 5.7578 6.5740 6.5740 7.9602 7.9602 8.0459 8.0459 10.0528 10.0528 13.0565 13.0565 17.8886 17.8886 k = 0.4151 0.2397 0.1695 ( 1254 PWs) bands (ev): -10.0440 -10.0440 1.9070 1.9070 2.9762 2.9762 3.2042 3.2042 5.5509 5.5509 5.7695 5.7695 6.5921 6.5921 7.9874 7.9874 8.0722 8.0722 10.1789 10.1789 12.8818 12.8818 17.8319 17.8319 k = 0.4245 0.2451 0.1733 ( 1254 PWs) bands (ev): -10.0388 -10.0388 1.8823 1.8823 2.9623 2.9623 3.1902 3.1902 5.5654 5.5654 5.7801 5.7801 6.6085 6.6085 8.0121 8.0121 8.0960 8.0960 10.3064 10.3064 12.7106 12.7106 17.7809 17.7809 k = 0.4340 0.2505 0.1772 ( 1254 PWs) bands (ev): -10.0342 -10.0342 1.8604 1.8604 2.9499 2.9499 3.1778 3.1778 5.5784 5.5784 5.7895 5.7895 6.6233 6.6233 8.0340 8.0340 8.1171 8.1171 10.4353 10.4353 12.5428 12.5428 17.7356 17.7356 k = 0.4434 0.2560 0.1810 ( 1242 PWs) bands (ev): -10.0302 -10.0302 1.8413 1.8413 2.9392 2.9392 3.1670 3.1670 5.5898 5.5898 5.7978 5.7978 6.6364 6.6364 8.0532 8.0532 8.1355 8.1355 10.5656 10.5656 12.3788 12.3788 17.6961 17.6961 k = 0.4528 0.2614 0.1849 ( 1242 PWs) bands (ev): -10.0268 -10.0268 1.8252 1.8252 2.9302 2.9302 3.1579 3.1579 5.5995 5.5995 5.8048 5.8048 6.6476 6.6476 8.0695 8.0695 8.1512 8.1512 10.6969 10.6969 12.2186 12.2186 17.6625 17.6625 k = 0.4623 0.2669 0.1887 ( 1242 PWs) bands (ev): -10.0239 -10.0239 1.8120 1.8120 2.9227 2.9227 3.1504 3.1504 5.6076 5.6076 5.8106 5.8106 6.6568 6.6568 8.0829 8.0829 8.1641 8.1641 10.8288 10.8288 12.0631 12.0631 17.6349 17.6349 k = 0.4717 0.2723 0.1926 ( 1242 PWs) bands (ev): -10.0217 -10.0217 1.8017 1.8017 2.9169 2.9169 3.1446 3.1446 5.6139 5.6139 5.8152 5.8152 6.6641 6.6641 8.0933 8.0933 8.1741 8.1741 10.9599 10.9599 11.9134 11.9134 17.6134 17.6134 k = 0.4811 0.2778 0.1964 ( 1242 PWs) bands (ev): -10.0202 -10.0202 1.7943 1.7943 2.9128 2.9128 3.1404 3.1404 5.6184 5.6184 5.8184 5.8184 6.6693 6.6693 8.1008 8.1008 8.1813 8.1813 11.0867 11.0867 11.7734 11.7734 17.5980 17.5980 k = 0.4906 0.2832 0.2003 ( 1242 PWs) bands (ev): -10.0192 -10.0192 1.7899 1.7899 2.9103 2.9103 3.1379 3.1379 5.6211 5.6211 5.8204 5.8204 6.6725 6.6725 8.1054 8.1054 8.1856 8.1856 11.1973 11.1973 11.6548 11.6548 17.5887 17.5887 k = 0.5000 0.2887 0.2041 ( 1260 PWs) bands (ev): -10.0189 -10.0189 1.7884 1.7884 2.9095 2.9095 3.1371 3.1371 5.6221 5.6221 5.8210 5.8210 6.6735 6.6735 8.1068 8.1068 8.1871 8.1871 11.2501 11.2501 11.5993 11.5993 17.5856 17.5856 k = 0.5000 0.2887 0.2041 ( 1260 PWs) bands (ev): -10.0189 -10.0189 1.7884 1.7884 2.9095 2.9095 3.1371 3.1371 5.6221 5.6221 5.8210 5.8210 6.6735 6.6735 8.1068 8.1068 8.1871 8.1871 11.2501 11.2501 11.5993 11.5993 17.5856 17.5856 k = 0.5033 0.2792 0.2095 ( 1242 PWs) bands (ev): -10.0189 -10.0189 1.7897 1.7897 2.9100 2.9100 3.1375 3.1375 5.6216 5.6216 5.8207 5.8207 6.6733 6.6733 8.1047 8.1047 8.1854 8.1854 11.2547 11.2547 11.5984 11.5984 17.5829 17.5829 k = 0.5066 0.2697 0.2149 ( 1242 PWs) bands (ev): -10.0189 -10.0189 1.7935 1.7935 2.9113 2.9113 3.1389 3.1389 5.6204 5.6204 5.8197 5.8197 6.6724 6.6724 8.0982 8.0982 8.1804 8.1804 11.2684 11.2684 11.5955 11.5955 17.5746 17.5746 k = 0.5099 0.2602 0.2202 ( 1242 PWs) bands (ev): -10.0190 -10.0190 1.7998 1.7998 2.9135 2.9135 3.1411 3.1411 5.6183 5.6183 5.8181 5.8181 6.6710 6.6710 8.0867 8.0867 8.1729 8.1729 11.2909 11.2909 11.5906 11.5906 17.5605 17.5605 k = 0.5132 0.2507 0.2256 ( 1242 PWs) bands (ev): -10.0190 -10.0190 1.8086 1.8086 2.9166 2.9166 3.1442 3.1442 5.6153 5.6153 5.8158 5.8158 6.6691 6.6691 8.0696 8.0696 8.1636 8.1636 11.3219 11.3219 11.5840 11.5840 17.5402 17.5402 k = 0.5164 0.2412 0.2310 ( 1242 PWs) bands (ev): -10.0191 -10.0191 1.8198 1.8198 2.9206 2.9206 3.1482 3.1482 5.6115 5.6115 5.8129 5.8129 6.6666 6.6666 8.0468 8.0468 8.1535 8.1535 11.3608 11.3608 11.5758 11.5758 17.5133 17.5133 k = 0.5197 0.2317 0.2364 ( 1244 PWs) bands (ev): -10.0192 -10.0192 1.8336 1.8336 2.9255 2.9255 3.1531 3.1531 5.6068 5.6068 5.8093 5.8093 6.6637 6.6637 8.0181 8.0181 8.1427 8.1427 11.4066 11.4066 11.5666 11.5666 17.4792 17.4792 k = 0.5230 0.2222 0.2417 ( 1242 PWs) bands (ev): -10.0193 -10.0193 1.8497 1.8497 2.9312 2.9312 3.1588 3.1588 5.6012 5.6012 5.8052 5.8052 6.6604 6.6604 7.9841 7.9841 8.1313 8.1313 11.4565 11.4565 11.5588 11.5588 17.4374 17.4374 k = 0.5263 0.2127 0.2471 ( 1241 PWs) bands (ev): -10.0194 -10.0194 1.8682 1.8682 2.9378 2.9378 3.1654 3.1654 5.5947 5.5947 5.8006 5.8006 6.6566 6.6566 7.9454 7.9454 8.1193 8.1193 11.4972 11.4972 11.5653 11.5653 17.3875 17.3875 k = 0.5296 0.2032 0.2525 ( 1237 PWs) bands (ev): -10.0195 -10.0195 1.8890 1.8890 2.9452 2.9452 3.1728 3.1728 5.5873 5.5873 5.7954 5.7954 6.6526 6.6526 7.9026 7.9026 8.1065 8.1065 11.5020 11.5020 11.6123 11.6123 17.3294 17.3294 k = 0.5329 0.1937 0.2578 ( 1239 PWs) bands (ev): -10.0197 -10.0197 1.9120 1.9120 2.9535 2.9535 3.1810 3.1810 5.5790 5.5790 5.7897 5.7897 6.6482 6.6482 7.8563 7.8563 8.0928 8.0928 11.4887 11.4887 11.6813 11.6813 17.2631 17.2631 k = 0.5362 0.1842 0.2632 ( 1241 PWs) bands (ev): -10.0198 -10.0198 1.9373 1.9373 2.9625 2.9625 3.1899 3.1899 5.5698 5.5698 5.7835 5.7835 6.6437 6.6437 7.8072 7.8072 8.0781 8.0781 11.4702 11.4702 11.7592 11.7592 17.1891 17.1891 k = 0.5395 0.1747 0.2686 ( 1243 PWs) bands (ev): -10.0200 -10.0200 1.9647 1.9647 2.9723 2.9723 3.1997 3.1997 5.5597 5.5597 5.7768 5.7768 6.6390 6.6390 7.7558 7.7558 8.0624 8.0624 11.4490 11.4490 11.8432 11.8432 17.1078 17.1078 k = 0.5428 0.1652 0.2740 ( 1249 PWs) bands (ev): -10.0202 -10.0202 1.9941 1.9941 2.9829 2.9829 3.2101 3.2101 5.5487 5.5487 5.7697 5.7697 6.6341 6.6341 7.7025 7.7025 8.0456 8.0456 11.4256 11.4256 11.9321 11.9321 17.0200 17.0200 k = 0.5461 0.1557 0.2793 ( 1247 PWs) bands (ev): -10.0204 -10.0204 2.0254 2.0254 2.9942 2.9942 3.2212 3.2212 5.5368 5.5368 5.7621 5.7621 6.6293 6.6293 7.6479 7.6479 8.0278 8.0278 11.4005 11.4005 12.0253 12.0253 16.9267 16.9267 k = 0.5493 0.1462 0.2847 ( 1245 PWs) bands (ev): -10.0206 -10.0206 2.0586 2.0586 3.0062 3.0062 3.2330 3.2330 5.5241 5.5241 5.7540 5.7540 6.6245 6.6245 7.5923 7.5923 8.0089 8.0089 11.3736 11.3736 12.1225 12.1225 16.8287 16.8287 k = 0.5526 0.1367 0.2901 ( 1247 PWs) bands (ev): -10.0208 -10.0208 2.0936 2.0936 3.0189 3.0189 3.2454 3.2454 5.5106 5.5106 5.7454 5.7454 6.6197 6.6197 7.5362 7.5362 7.9890 7.9890 11.3451 11.3451 12.2230 12.2230 16.7269 16.7269 k = 0.5559 0.1272 0.2954 ( 1243 PWs) bands (ev): -10.0211 -10.0211 2.1301 2.1301 3.0323 3.0323 3.2585 3.2585 5.4962 5.4962 5.7363 5.7363 6.6152 6.6152 7.4799 7.4799 7.9680 7.9680 11.3152 11.3152 12.3267 12.3267 16.6222 16.6222 k = 0.5592 0.1177 0.3008 ( 1249 PWs) bands (ev): -10.0213 -10.0213 2.1682 2.1682 3.0462 3.0462 3.2720 3.2720 5.4812 5.4812 5.7267 5.7267 6.6108 6.6108 7.4238 7.4238 7.9461 7.9461 11.2839 11.2839 12.4332 12.4332 16.5154 16.5154 k = 0.5625 0.1083 0.3062 ( 1249 PWs) bands (ev): -10.0216 -10.0216 2.2076 2.2076 3.0608 3.0608 3.2861 3.2861 5.4654 5.4654 5.7165 5.7165 6.6067 6.6067 7.3683 7.3683 7.9231 7.9231 11.2512 11.2512 12.5420 12.5420 16.4073 16.4073 k = 0.5658 0.0988 0.3116 ( 1251 PWs) bands (ev): -10.0219 -10.0219 2.2482 2.2482 3.0758 3.0758 3.3007 3.3007 5.4490 5.4490 5.7058 5.7058 6.6029 6.6029 7.3137 7.3137 7.8992 7.8992 11.2172 11.2172 12.6530 12.6530 16.2985 16.2985 k = 0.5691 0.0893 0.3169 ( 1249 PWs) bands (ev): -10.0221 -10.0221 2.2900 2.2900 3.0914 3.0914 3.3157 3.3157 5.4320 5.4320 5.6945 5.6945 6.5994 6.5994 7.2602 7.2602 7.8744 7.8744 11.1821 11.1821 12.7658 12.7658 16.1898 16.1898 k = 0.5724 0.0798 0.3223 ( 1249 PWs) bands (ev): -10.0224 -10.0224 2.3326 2.3326 3.1073 3.1073 3.3310 3.3310 5.4145 5.4145 5.6825 5.6825 6.5963 6.5963 7.2083 7.2083 7.8486 7.8486 11.1458 11.1458 12.8801 12.8801 16.0816 16.0816 k = 0.5757 0.0703 0.3277 ( 1249 PWs) bands (ev): -10.0228 -10.0228 2.3760 2.3760 3.1237 3.1237 3.3467 3.3467 5.3966 5.3966 5.6700 5.6700 6.5936 6.5936 7.1582 7.1582 7.8220 7.8220 11.1084 11.1084 12.9956 12.9956 15.9747 15.9747 k = 0.5789 0.0608 0.3330 ( 1248 PWs) bands (ev): -10.0231 -10.0231 2.4199 2.4199 3.1403 3.1403 3.3627 3.3627 5.3782 5.3782 5.6569 5.6569 6.5913 6.5913 7.1102 7.1102 7.7946 7.7946 11.0700 11.0700 13.1118 13.1118 15.8695 15.8695 k = 0.5822 0.0513 0.3384 ( 1244 PWs) bands (ev): -10.0235 -10.0235 2.4643 2.4643 3.1570 3.1570 3.3789 3.3789 5.3596 5.3596 5.6431 5.6431 6.5894 6.5894 7.0646 7.0646 7.7665 7.7665 11.0307 11.0307 13.2286 13.2286 15.7666 15.7666 k = 0.5855 0.0418 0.3438 ( 1244 PWs) bands (ev): -10.0239 -10.0239 2.5089 2.5089 3.1739 3.1739 3.3953 3.3953 5.3407 5.3407 5.6289 5.6289 6.5878 6.5878 7.0216 7.0216 7.7376 7.7376 10.9905 10.9905 13.3452 13.3452 15.6667 15.6667 k = 0.5888 0.0323 0.3492 ( 1248 PWs) bands (ev): -10.0243 -10.0243 2.5536 2.5536 3.1907 3.1907 3.4119 3.4119 5.3216 5.3216 5.6143 5.6143 6.5867 6.5867 6.9814 6.9814 7.7080 7.7080 10.9495 10.9495 13.4613 13.4613 15.5705 15.5705 k = 0.5921 0.0228 0.3545 ( 1252 PWs) bands (ev): -10.0247 -10.0247 2.5981 2.5981 3.2072 3.2072 3.4285 3.4285 5.3023 5.3023 5.5993 5.5993 6.5857 6.5857 6.9444 6.9444 7.6778 7.6778 10.9078 10.9078 13.5761 13.5761 15.4788 15.4788 k = 0.5954 0.0133 0.3599 ( 1252 PWs) bands (ev): -10.0252 -10.0252 2.6424 2.6424 3.2234 3.2234 3.4453 3.4453 5.2830 5.2830 5.5841 5.5841 6.5850 6.5850 6.9106 6.9106 7.6470 7.6470 10.8654 10.8654 13.6888 13.6888 15.3926 15.3926 k = 0.5987 0.0038 0.3653 ( 1254 PWs) bands (ev): -10.0257 -10.0257 2.6863 2.6863 3.2389 3.2389 3.4622 3.4622 5.2637 5.2637 5.5690 5.5690 6.5844 6.5844 6.8802 6.8802 7.6157 7.6157 10.8225 10.8225 13.7980 13.7980 15.3133 15.3133 k = 0.6020-0.0057 0.3706 ( 1252 PWs) bands (ev): -10.0263 -10.0263 2.7295 2.7295 3.2536 3.2536 3.4791 3.4791 5.2445 5.2445 5.5541 5.5541 6.5838 6.5838 6.8534 6.8534 7.5839 7.5839 10.7791 10.7791 13.9020 13.9020 15.2428 15.2428 k = 0.6053-0.0152 0.3760 ( 1250 PWs) bands (ev): -10.0269 -10.0269 2.7720 2.7720 3.2672 3.2672 3.4962 3.4962 5.2254 5.2254 5.5397 5.5397 6.5830 6.5830 6.8302 6.8302 7.5518 7.5518 10.7353 10.7353 13.9985 13.9985 15.1834 15.1834 k = 0.6086-0.0247 0.3814 ( 1252 PWs) bands (ev): -10.0275 -10.0275 2.8137 2.8137 3.2794 3.2794 3.5135 3.5135 5.2063 5.2063 5.5260 5.5260 6.5819 6.5819 6.8108 6.8108 7.5194 7.5194 10.6913 10.6913 14.0840 14.0840 15.1387 15.1387 k = 0.6118-0.0342 0.3868 ( 1250 PWs) bands (ev): -10.0282 -10.0282 2.8543 2.8543 3.2900 3.2900 3.5309 3.5309 5.1874 5.1874 5.5134 5.5134 6.5803 6.5803 6.7952 6.7952 7.4867 7.4867 10.6471 10.6471 14.1545 14.1545 15.1129 15.1129 k = 0.6151-0.0437 0.3921 ( 1250 PWs) bands (ev): -10.0290 -10.0290 2.8939 2.8939 3.2987 3.2987 3.5487 3.5487 5.1686 5.1686 5.5021 5.5021 6.5781 6.5781 6.7831 6.7831 7.4538 7.4538 10.6029 10.6029 14.2057 14.2057 15.1101 15.1101 k = 0.6184-0.0532 0.3975 ( 1252 PWs) bands (ev): -10.0298 -10.0298 2.9321 2.9321 3.3053 3.3053 3.5669 3.5669 5.1500 5.1500 5.4924 5.4924 6.5752 6.5752 6.7746 6.7746 7.4209 7.4209 10.5589 10.5589 14.2354 14.2354 15.1328 15.1328 k = 0.6217-0.0627 0.4029 ( 1250 PWs) bands (ev): -10.0308 -10.0308 2.9688 2.9688 3.3098 3.3098 3.5855 3.5855 5.1314 5.1314 5.4844 5.4844 6.5717 6.5717 6.7692 6.7692 7.3880 7.3880 10.5151 10.5151 14.2444 14.2444 15.1801 15.1801 k = 0.6250-0.0722 0.4082 ( 1250 PWs) bands (ev): -10.0317 -10.0317 3.0038 3.0038 3.3123 3.3123 3.6045 3.6045 5.1129 5.1129 5.4785 5.4785 6.5676 6.5676 6.7668 6.7668 7.3553 7.3553 10.4718 10.4718 14.2368 14.2368 15.2481 15.2481 k = 0.6250-0.0722 0.4082 ( 1250 PWs) bands (ev): -10.0317 -10.0317 3.0038 3.0038 3.3123 3.3123 3.6045 3.6045 5.1129 5.1129 5.4785 5.4785 6.5676 6.5676 6.7668 6.7668 7.3553 7.3553 10.4718 10.4718 14.2368 14.2368 15.2481 15.2481 k = 0.6193-0.0689 0.4175 ( 1250 PWs) bands (ev): -10.0317 -10.0317 3.0039 3.0039 3.3127 3.3127 3.6041 3.6041 5.1137 5.1137 5.4784 5.4784 6.5665 6.5665 6.7666 6.7666 7.3547 7.3547 10.4735 10.4735 14.2380 14.2380 15.2489 15.2489 k = 0.6136-0.0656 0.4268 ( 1248 PWs) bands (ev): -10.0316 -10.0316 3.0041 3.0041 3.3137 3.3137 3.6028 3.6028 5.1161 5.1161 5.4784 5.4784 6.5634 6.5634 6.7663 6.7663 7.3530 7.3530 10.4786 10.4786 14.2418 14.2418 15.2515 15.2515 k = 0.6080-0.0623 0.4361 ( 1252 PWs) bands (ev): -10.0315 -10.0315 3.0044 3.0044 3.3153 3.3153 3.6007 3.6007 5.1199 5.1199 5.4783 5.4783 6.5582 6.5582 6.7656 6.7656 7.3502 7.3502 10.4870 10.4870 14.2480 14.2480 15.2557 15.2557 k = 0.6023-0.0590 0.4454 ( 1252 PWs) bands (ev): -10.0313 -10.0313 3.0048 3.0048 3.3176 3.3176 3.5979 3.5979 5.1251 5.1251 5.4782 5.4782 6.5511 6.5511 6.7647 6.7647 7.3465 7.3465 10.4985 10.4985 14.2566 14.2566 15.2615 15.2615 k = 0.5966-0.0558 0.4546 ( 1253 PWs) bands (ev): -10.0311 -10.0311 3.0053 3.0053 3.3206 3.3206 3.5944 3.5944 5.1314 5.1314 5.4782 5.4782 6.5423 6.5423 6.7636 6.7636 7.3418 7.3418 10.5129 10.5129 14.2677 14.2677 15.2688 15.2688 k = 0.5909-0.0525 0.4639 ( 1251 PWs) bands (ev): -10.0308 -10.0308 3.0057 3.0057 3.3242 3.3242 3.5903 3.5903 5.1386 5.1386 5.4784 5.4784 6.5320 6.5320 6.7621 6.7621 7.3364 7.3364 10.5298 10.5298 14.2812 14.2812 15.2776 15.2776 k = 0.5852-0.0492 0.4732 ( 1259 PWs) bands (ev): -10.0305 -10.0305 3.0062 3.0062 3.3285 3.3285 3.5857 3.5857 5.1464 5.1464 5.4789 5.4789 6.5203 6.5203 6.7604 6.7604 7.3304 7.3304 10.5488 10.5488 14.2969 14.2969 15.2876 15.2876 k = 0.5795-0.0459 0.4825 ( 1259 PWs) bands (ev): -10.0301 -10.0301 3.0066 3.0066 3.3333 3.3333 3.5807 3.5807 5.1544 5.1544 5.4798 5.4798 6.5077 6.5077 6.7584 6.7584 7.3240 7.3240 10.5697 10.5697 14.3150 14.3150 15.2987 15.2987 k = 0.5739-0.0426 0.4918 ( 1253 PWs) bands (ev): -10.0297 -10.0297 3.0069 3.0069 3.3387 3.3387 3.5754 3.5754 5.1624 5.1624 5.4813 5.4813 6.4944 6.4944 6.7562 6.7562 7.3174 7.3174 10.5919 10.5919 14.3352 14.3352 15.3105 15.3105 k = 0.5682-0.0394 0.5010 ( 1253 PWs) bands (ev): -10.0293 -10.0293 3.0071 3.0071 3.3447 3.3447 3.5698 3.5698 5.1699 5.1699 5.4834 5.4834 6.4806 6.4806 6.7538 6.7538 7.3106 7.3106 10.6149 10.6149 14.3575 14.3575 15.3229 15.3229 k = 0.5625-0.0361 0.5103 ( 1255 PWs) bands (ev): -10.0289 -10.0289 3.0071 3.0071 3.3512 3.3512 3.5641 3.5641 5.1767 5.1767 5.4861 5.4861 6.4668 6.4668 6.7512 6.7512 7.3038 7.3038 10.6385 10.6385 14.3817 14.3817 15.3353 15.3353 k = 0.5568-0.0328 0.5196 ( 1255 PWs) bands (ev): -10.0284 -10.0284 3.0070 3.0070 3.3581 3.3581 3.5582 3.5582 5.1826 5.1826 5.4896 5.4896 6.4532 6.4532 6.7485 6.7485 7.2971 7.2971 10.6620 10.6620 14.4077 14.4077 15.3474 15.3474 k = 0.5511-0.0295 0.5289 ( 1253 PWs) bands (ev): -10.0280 -10.0280 3.0068 3.0068 3.3653 3.3653 3.5523 3.5523 5.1874 5.1874 5.4936 5.4936 6.4402 6.4402 6.7458 6.7458 7.2907 7.2907 10.6850 10.6850 14.4352 14.4352 15.3584 15.3584 k = 0.5455-0.0262 0.5381 ( 1245 PWs) bands (ev): -10.0276 -10.0276 3.0064 3.0064 3.3728 3.3728 3.5464 3.5464 5.1911 5.1911 5.4982 5.4982 6.4280 6.4280 6.7431 6.7431 7.2846 7.2846 10.7072 10.7072 14.4640 14.4640 15.3678 15.3678 k = 0.5398-0.0230 0.5474 ( 1240 PWs) bands (ev): -10.0271 -10.0271 3.0060 3.0060 3.3805 3.3805 3.5404 3.5404 5.1937 5.1937 5.5031 5.5031 6.4170 6.4170 6.7405 6.7405 7.2790 7.2790 10.7279 10.7279 14.4935 14.4935 15.3749 15.3749 k = 0.5341-0.0197 0.5567 ( 1241 PWs) bands (ev): -10.0267 -10.0267 3.0054 3.0054 3.3883 3.3883 3.5345 3.5345 5.1952 5.1952 5.5081 5.5081 6.4073 6.4073 6.7380 6.7380 7.2739 7.2739 10.7470 10.7470 14.5233 14.5233 15.3790 15.3790 k = 0.5284-0.0164 0.5660 ( 1244 PWs) bands (ev): -10.0264 -10.0264 3.0049 3.0049 3.3959 3.3959 3.5286 3.5286 5.1960 5.1960 5.5128 5.5128 6.3992 6.3992 6.7357 6.7357 7.2695 7.2695 10.7639 10.7639 14.5526 14.5526 15.3797 15.3797 k = 0.5227-0.0131 0.5753 ( 1240 PWs) bands (ev): -10.0260 -10.0260 3.0043 3.0043 3.4033 3.4033 3.5229 3.5229 5.1961 5.1961 5.5171 5.5171 6.3926 6.3926 6.7337 6.7337 7.2657 7.2657 10.7784 10.7784 14.5805 14.5805 15.3768 15.3768 k = 0.5170-0.0098 0.5845 ( 1236 PWs) bands (ev): -10.0258 -10.0258 3.0039 3.0039 3.4099 3.4099 3.5175 3.5175 5.1959 5.1959 5.5206 5.5206 6.3877 6.3877 6.7321 6.7321 7.2626 7.2626 10.7901 10.7901 14.6056 14.6056 15.3711 15.3711 k = 0.5114-0.0066 0.5938 ( 1234 PWs) bands (ev): -10.0256 -10.0256 3.0035 3.0035 3.4155 3.4155 3.5130 3.5130 5.1955 5.1955 5.5233 5.5233 6.3843 6.3843 6.7309 6.7309 7.2604 7.2604 10.7987 10.7987 14.6262 14.6262 15.3637 15.3637 k = 0.5057-0.0033 0.6031 ( 1232 PWs) bands (ev): -10.0254 -10.0254 3.0033 3.0033 3.4194 3.4194 3.5097 3.5097 5.1952 5.1952 5.5249 5.5249 6.3825 6.3825 6.7302 6.7302 7.2590 7.2590 10.8040 10.8040 14.6402 14.6402 15.3571 15.3571 k = 0.5000-0.0000 0.6124 ( 1232 PWs) bands (ev): -10.0254 -10.0254 3.0032 3.0032 3.4208 3.4208 3.5085 3.5085 5.1950 5.1950 5.5254 5.5254 6.3819 6.3819 6.7299 6.7299 7.2586 7.2586 10.8058 10.8058 14.6453 14.6453 15.3542 15.3542 k = 0.5000-0.0000 0.6124 ( 1232 PWs) bands (ev): -10.0254 -10.0254 3.0032 3.0032 3.4208 3.4208 3.5085 3.5085 5.1950 5.1950 5.5254 5.5254 6.3819 6.3819 6.7299 6.7299 7.2586 7.2586 10.8058 10.8058 14.6453 14.6453 15.3542 15.3542 k = 0.5000 0.0066 0.6031 ( 1232 PWs) bands (ev): -10.0254 -10.0254 3.0013 3.0013 3.4193 3.4193 3.5085 3.5085 5.1959 5.1959 5.5256 5.5256 6.3830 6.3830 6.7304 6.7304 7.2605 7.2605 10.8067 10.8067 14.6419 14.6419 15.3509 15.3509 k = 0.5000 0.0131 0.5938 ( 1236 PWs) bands (ev): -10.0254 -10.0254 2.9956 2.9956 3.4147 3.4147 3.5085 3.5085 5.1983 5.1983 5.5261 5.5261 6.3863 6.3863 6.7320 6.7320 7.2661 7.2661 10.8096 10.8096 14.6313 14.6313 15.3416 15.3416 k = 0.5000 0.0197 0.5845 ( 1240 PWs) bands (ev): -10.0253 -10.0253 2.9862 2.9862 3.4074 3.4074 3.5081 3.5081 5.2024 5.2024 5.5271 5.5271 6.3918 6.3918 6.7347 6.7347 7.2754 7.2754 10.8143 10.8143 14.6125 14.6125 15.3288 15.3288 k = 0.5000 0.0262 0.5753 ( 1240 PWs) bands (ev): -10.0253 -10.0253 2.9730 2.9730 3.3978 3.3978 3.5071 3.5071 5.2080 5.2080 5.5285 5.5285 6.3994 6.3994 6.7386 6.7386 7.2883 7.2883 10.8209 10.8209 14.5842 14.5842 15.3160 15.3160 k = 0.5000 0.0328 0.5660 ( 1240 PWs) bands (ev): -10.0252 -10.0252 2.9563 2.9563 3.3864 3.3864 3.5052 3.5052 5.2149 5.2149 5.5306 5.5306 6.4088 6.4088 6.7437 6.7437 7.3046 7.3046 10.8293 10.8293 14.5449 14.5449 15.3065 15.3065 k = 0.5000 0.0394 0.5567 ( 1238 PWs) bands (ev): -10.0251 -10.0251 2.9361 2.9361 3.3735 3.3735 3.5023 3.5023 5.2231 5.2231 5.5333 5.5333 6.4199 6.4199 6.7502 6.7502 7.3240 7.3240 10.8396 10.8396 14.4939 14.4939 15.3034 15.3034 k = 0.5000 0.0459 0.5474 ( 1238 PWs) bands (ev): -10.0250 -10.0250 2.9125 2.9125 3.3593 3.3593 3.4982 3.4982 5.2325 5.2325 5.5368 5.5368 6.4323 6.4323 6.7584 6.7584 7.3463 7.3463 10.8516 10.8516 14.4312 14.4312 15.3084 15.3084 k = 0.5000 0.0525 0.5381 ( 1238 PWs) bands (ev): -10.0249 -10.0249 2.8859 2.8859 3.3442 3.3442 3.4928 3.4928 5.2427 5.2427 5.5413 5.5413 6.4458 6.4458 6.7684 6.7684 7.3712 7.3712 10.8654 10.8654 14.3576 14.3576 15.3223 15.3223 k = 0.5000 0.0590 0.5289 ( 1242 PWs) bands (ev): -10.0247 -10.0247 2.8563 2.8563 3.3284 3.3284 3.4862 3.4862 5.2538 5.2538 5.5466 5.5466 6.4600 6.4600 6.7805 6.7805 7.3984 7.3984 10.8808 10.8808 14.2745 14.2745 15.3450 15.3450 k = 0.5000 0.0656 0.5196 ( 1240 PWs) bands (ev): -10.0246 -10.0246 2.8241 2.8241 3.3120 3.3120 3.4785 3.4785 5.2656 5.2656 5.5530 5.5530 6.4744 6.4744 6.7952 6.7952 7.4276 7.4276 10.8979 10.8979 14.1835 14.1835 15.3760 15.3760 k = 0.5000 0.0722 0.5103 ( 1244 PWs) bands (ev): -10.0244 -10.0244 2.7895 2.7895 3.2951 3.2951 3.4695 3.4695 5.2779 5.2779 5.5603 5.5603 6.4886 6.4886 6.8127 6.8127 7.4584 7.4584 10.9165 10.9165 14.0860 14.0860 15.4147 15.4147 k = 0.5000 0.0787 0.5010 ( 1238 PWs) bands (ev): -10.0243 -10.0243 2.7527 2.7527 3.2779 3.2779 3.4596 3.4596 5.2907 5.2907 5.5686 5.5686 6.5023 6.5023 6.8333 6.8333 7.4905 7.4905 10.9365 10.9365 13.9835 13.9835 15.4604 15.4604 k = 0.5000 0.0853 0.4918 ( 1238 PWs) bands (ev): -10.0241 -10.0241 2.7141 2.7141 3.2605 3.2605 3.4487 3.4487 5.3039 5.3039 5.5778 5.5778 6.5152 6.5152 6.8574 6.8574 7.5236 7.5236 10.9580 10.9580 13.8771 13.8771 15.5125 15.5125 k = 0.5000 0.0919 0.4825 ( 1240 PWs) bands (ev): -10.0239 -10.0239 2.6740 2.6740 3.2430 3.2430 3.4370 3.4370 5.3174 5.3174 5.5878 5.5878 6.5270 6.5270 6.8851 6.8851 7.5574 7.5574 10.9807 10.9807 13.7676 13.7676 15.5704 15.5704 k = 0.5000 0.0984 0.4732 ( 1240 PWs) bands (ev): -10.0237 -10.0237 2.6325 2.6325 3.2254 3.2254 3.4245 3.4245 5.3312 5.3312 5.5985 5.5985 6.5376 6.5376 6.9163 6.9163 7.5915 7.5915 11.0046 11.0046 13.6559 13.6559 15.6337 15.6337 k = 0.5000 0.1050 0.4639 ( 1242 PWs) bands (ev): -10.0235 -10.0235 2.5901 2.5901 3.2078 3.2078 3.4114 3.4114 5.3452 5.3452 5.6097 5.6097 6.5471 6.5471 6.9509 6.9509 7.6258 7.6258 11.0296 11.0296 13.5427 13.5427 15.7020 15.7020 k = 0.5000 0.1115 0.4546 ( 1246 PWs) bands (ev): -10.0233 -10.0233 2.5470 2.5470 3.1902 3.1902 3.3978 3.3978 5.3594 5.3594 5.6214 5.6214 6.5556 6.5556 6.9889 6.9889 7.6599 7.6599 11.0554 11.0554 13.4284 13.4284 15.7749 15.7749 k = 0.5000 0.1181 0.4454 ( 1246 PWs) bands (ev): -10.0230 -10.0230 2.5035 2.5035 3.1729 3.1729 3.3839 3.3839 5.3737 5.3737 5.6333 5.6333 6.5632 6.5632 7.0298 7.0298 7.6937 7.6937 11.0821 11.0821 13.3135 13.3135 15.8520 15.8520 k = 0.5000 0.1247 0.4361 ( 1248 PWs) bands (ev): -10.0228 -10.0228 2.4597 2.4597 3.1557 3.1557 3.3696 3.3696 5.3882 5.3882 5.6454 5.6454 6.5700 6.5700 7.0735 7.0735 7.7269 7.7269 11.1094 11.1094 13.1985 13.1985 15.9330 15.9330 k = 0.5000 0.1312 0.4268 ( 1252 PWs) bands (ev): -10.0226 -10.0226 2.4160 2.4160 3.1388 3.1388 3.3552 3.3552 5.4027 5.4027 5.6575 5.6575 6.5763 6.5763 7.1197 7.1197 7.7594 7.7594 11.1373 11.1373 13.0837 13.0837 16.0175 16.0175 k = 0.5000 0.1378 0.4175 ( 1252 PWs) bands (ev): -10.0224 -10.0224 2.3725 2.3725 3.1221 3.1221 3.3407 3.3407 5.4173 5.4173 5.6695 5.6695 6.5821 6.5821 7.1680 7.1680 7.7910 7.7910 11.1655 11.1655 12.9695 12.9695 16.1051 16.1051 k = 0.5000 0.1443 0.4082 ( 1244 PWs) bands (ev): -10.0221 -10.0221 2.3296 2.3296 3.1059 3.1059 3.3262 3.3262 5.4318 5.4318 5.6814 5.6814 6.5877 6.5877 7.2183 7.2183 7.8217 7.8217 11.1940 11.1940 12.8561 12.8561 16.1955 16.1955 k = 0.5000 0.1509 0.3990 ( 1248 PWs) bands (ev): -10.0219 -10.0219 2.2873 2.2873 3.0900 3.0900 3.3118 3.3118 5.4463 5.4463 5.6929 5.6929 6.5930 6.5930 7.2701 7.2701 7.8513 7.8513 11.2224 11.2224 12.7439 12.7439 16.2880 16.2880 k = 0.5000 0.1575 0.3897 ( 1252 PWs) bands (ev): -10.0217 -10.0217 2.2458 2.2458 3.0746 3.0746 3.2976 3.2976 5.4606 5.4606 5.7041 5.7041 6.5982 6.5982 7.3232 7.3232 7.8797 7.8797 11.2508 11.2508 12.6332 12.6332 16.3824 16.3824 k = 0.5000 0.1640 0.3804 ( 1250 PWs) bands (ev): -10.0214 -10.0214 2.2054 2.2054 3.0597 3.0597 3.2837 3.2837 5.4747 5.4747 5.7148 5.7148 6.6034 6.6034 7.3774 7.3774 7.9069 7.9069 11.2790 11.2790 12.5242 12.5242 16.4779 16.4779 k = 0.5000 0.1706 0.3711 ( 1250 PWs) bands (ev): -10.0212 -10.0212 2.1662 2.1662 3.0452 3.0452 3.2701 3.2701 5.4885 5.4885 5.7252 5.7252 6.6085 6.6085 7.4323 7.4323 7.9328 7.9328 11.3067 11.3067 12.4172 12.4172 16.5740 16.5740 k = 0.5000 0.1771 0.3619 ( 1246 PWs) bands (ev): -10.0210 -10.0210 2.1283 2.1283 3.0314 3.0314 3.2570 3.2570 5.5019 5.5019 5.7350 5.7350 6.6136 6.6136 7.4877 7.4877 7.9573 7.9573 11.3338 11.3338 12.3125 12.3125 16.6701 16.6701 k = 0.5000 0.1837 0.3526 ( 1246 PWs) bands (ev): -10.0208 -10.0208 2.0920 2.0920 3.0182 3.0182 3.2443 3.2443 5.5148 5.5148 5.7444 5.7444 6.6187 6.6187 7.5431 7.5431 7.9805 7.9805 11.3602 11.3602 12.2105 12.2105 16.7653 16.7653 k = 0.5000 0.1903 0.3433 ( 1240 PWs) bands (ev): -10.0206 -10.0206 2.0572 2.0572 3.0056 3.0056 3.2321 3.2321 5.5273 5.5273 5.7532 5.7532 6.6239 6.6239 7.5984 7.5984 8.0024 8.0024 11.3858 11.3858 12.1115 12.1115 16.8588 16.8588 k = 0.5000 0.1968 0.3340 ( 1240 PWs) bands (ev): -10.0204 -10.0204 2.0242 2.0242 2.9937 2.9937 3.2205 3.2205 5.5392 5.5392 5.7615 5.7615 6.6290 6.6290 7.6532 7.6532 8.0229 8.0229 11.4102 11.4102 12.0158 12.0158 16.9498 16.9498 k = 0.5000 0.2034 0.3247 ( 1240 PWs) bands (ev): -10.0202 -10.0202 1.9930 1.9930 2.9824 2.9824 3.2095 3.2095 5.5504 5.5504 5.7693 5.7693 6.6340 6.6340 7.7070 7.7070 8.0420 8.0420 11.4335 11.4335 11.9238 11.9238 17.0373 17.0373 k = 0.5000 0.2099 0.3155 ( 1240 PWs) bands (ev): -10.0200 -10.0200 1.9637 1.9637 2.9720 2.9720 3.1992 3.1992 5.5609 5.5609 5.7766 5.7766 6.6389 6.6389 7.7595 7.7595 8.0598 8.0598 11.4553 11.4553 11.8360 11.8360 17.1203 17.1203 k = 0.5000 0.2165 0.3062 ( 1238 PWs) bands (ev): -10.0198 -10.0198 1.9365 1.9365 2.9622 2.9622 3.1896 3.1896 5.5706 5.5706 5.7834 5.7834 6.6437 6.6437 7.8102 7.8102 8.0764 8.0764 11.4753 11.4753 11.7531 11.7531 17.1978 17.1978 k = 0.5000 0.2231 0.2969 ( 1238 PWs) bands (ev): -10.0197 -10.0197 1.9114 1.9114 2.9532 2.9532 3.1807 3.1807 5.5795 5.5795 5.7897 5.7897 6.6483 6.6483 7.8587 7.8587 8.0917 8.0917 11.4930 11.4930 11.6759 11.6759 17.2690 17.2690 k = 0.5000 0.2296 0.2876 ( 1238 PWs) bands (ev): -10.0195 -10.0195 1.8884 1.8884 2.9450 2.9450 3.1726 3.1726 5.5877 5.5877 5.7954 5.7954 6.6527 6.6527 7.9044 7.9044 8.1059 8.1059 11.5058 11.5058 11.6073 11.6073 17.3332 17.3332 k = 0.5000 0.2362 0.2784 ( 1244 PWs) bands (ev): -10.0194 -10.0194 1.8677 1.8677 2.9377 2.9377 3.1652 3.1652 5.5949 5.5949 5.8006 5.8006 6.6567 6.6567 7.9467 7.9467 8.1190 8.1190 11.4996 11.4996 11.5620 11.5620 17.3899 17.3899 k = 0.5000 0.2427 0.2691 ( 1238 PWs) bands (ev): -10.0193 -10.0193 1.8494 1.8494 2.9311 2.9311 3.1587 3.1587 5.6013 5.6013 5.8053 5.8053 6.6604 6.6604 7.9851 7.9851 8.1312 8.1312 11.4565 11.4565 11.5581 11.5581 17.4388 17.4388 k = 0.5000 0.2493 0.2598 ( 1240 PWs) bands (ev): -10.0192 -10.0192 1.8333 1.8333 2.9254 2.9254 3.1530 3.1530 5.6069 5.6069 5.8094 5.8094 6.6638 6.6638 8.0188 8.0188 8.1427 8.1427 11.4060 11.4060 11.5666 11.5666 17.4800 17.4800 k = 0.5000 0.2559 0.2505 ( 1244 PWs) bands (ev): -10.0191 -10.0191 1.8197 1.8197 2.9206 2.9206 3.1482 3.1482 5.6115 5.6115 5.8129 5.8129 6.6667 6.6667 8.0472 8.0472 8.1535 8.1535 11.3603 11.3603 11.5759 11.5759 17.5138 17.5138 k = 0.5000 0.2624 0.2412 ( 1244 PWs) bands (ev): -10.0190 -10.0190 1.8084 1.8084 2.9166 2.9166 3.1442 3.1442 5.6153 5.6153 5.8158 5.8158 6.6691 6.6691 8.0699 8.0699 8.1637 8.1637 11.3215 11.3215 11.5841 11.5841 17.5405 17.5405 k = 0.5000 0.2690 0.2320 ( 1244 PWs) bands (ev): -10.0190 -10.0190 1.7997 1.7997 2.9135 2.9135 3.1411 3.1411 5.6183 5.6183 5.8181 5.8181 6.6710 6.6710 8.0868 8.0868 8.1729 8.1729 11.2907 11.2907 11.5907 11.5907 17.5607 17.5607 k = 0.5000 0.2756 0.2227 ( 1244 PWs) bands (ev): -10.0189 -10.0189 1.7934 1.7934 2.9113 2.9113 3.1389 3.1389 5.6204 5.6204 5.8197 5.8197 6.6724 6.6724 8.0982 8.0982 8.1804 8.1804 11.2683 11.2683 11.5955 11.5955 17.5747 17.5747 k = 0.5000 0.2821 0.2134 ( 1244 PWs) bands (ev): -10.0189 -10.0189 1.7897 1.7897 2.9099 2.9099 3.1375 3.1375 5.6216 5.6216 5.8207 5.8207 6.6733 6.6733 8.1048 8.1048 8.1854 8.1854 11.2547 11.2547 11.5984 11.5984 17.5829 17.5829 k = 0.5000 0.2887 0.2041 ( 1260 PWs) bands (ev): -10.0189 -10.0189 1.7884 1.7884 2.9095 2.9095 3.1371 3.1371 5.6221 5.6221 5.8210 5.8210 6.6735 6.6735 8.1068 8.1068 8.1871 8.1871 11.2501 11.2501 11.5993 11.5993 17.5856 17.5856 k = 0.5000 0.2887 0.2041 ( 1260 PWs) bands (ev): -10.0189 -10.0189 1.7884 1.7884 2.9095 2.9095 3.1371 3.1371 5.6221 5.6221 5.8210 5.8210 6.6735 6.6735 8.1068 8.1068 8.1871 8.1871 11.2501 11.2501 11.5993 11.5993 17.5856 17.5856 k = 0.4967 0.2868 0.2149 ( 1242 PWs) bands (ev): -10.0189 -10.0189 1.7897 1.7897 2.9100 2.9100 3.1375 3.1375 5.6216 5.6216 5.8207 5.8207 6.6733 6.6733 8.1047 8.1047 8.1854 8.1854 11.2547 11.2547 11.5984 11.5984 17.5829 17.5829 k = 0.4934 0.2849 0.2256 ( 1242 PWs) bands (ev): -10.0189 -10.0189 1.7935 1.7935 2.9113 2.9113 3.1389 3.1389 5.6204 5.6204 5.8197 5.8197 6.6724 6.6724 8.0982 8.0982 8.1804 8.1804 11.2684 11.2684 11.5955 11.5955 17.5746 17.5746 k = 0.4901 0.2830 0.2364 ( 1242 PWs) bands (ev): -10.0190 -10.0190 1.7998 1.7998 2.9135 2.9135 3.1411 3.1411 5.6183 5.6183 5.8181 5.8181 6.6710 6.6710 8.0867 8.0867 8.1729 8.1729 11.2909 11.2909 11.5906 11.5906 17.5605 17.5605 k = 0.4868 0.2811 0.2471 ( 1242 PWs) bands (ev): -10.0190 -10.0190 1.8086 1.8086 2.9166 2.9166 3.1442 3.1442 5.6153 5.6153 5.8158 5.8158 6.6691 6.6691 8.0696 8.0696 8.1636 8.1636 11.3219 11.3219 11.5840 11.5840 17.5402 17.5402 k = 0.4836 0.2792 0.2578 ( 1242 PWs) bands (ev): -10.0191 -10.0191 1.8198 1.8198 2.9206 2.9206 3.1482 3.1482 5.6115 5.6115 5.8129 5.8129 6.6666 6.6666 8.0468 8.0468 8.1535 8.1535 11.3608 11.3608 11.5758 11.5758 17.5133 17.5133 k = 0.4803 0.2773 0.2686 ( 1244 PWs) bands (ev): -10.0192 -10.0192 1.8336 1.8336 2.9255 2.9255 3.1531 3.1531 5.6068 5.6068 5.8093 5.8093 6.6637 6.6637 8.0181 8.0181 8.1427 8.1427 11.4066 11.4066 11.5666 11.5666 17.4792 17.4792 k = 0.4770 0.2754 0.2793 ( 1242 PWs) bands (ev): -10.0193 -10.0193 1.8497 1.8497 2.9312 2.9312 3.1588 3.1588 5.6012 5.6012 5.8052 5.8052 6.6604 6.6604 7.9841 7.9841 8.1313 8.1313 11.4565 11.4565 11.5588 11.5588 17.4374 17.4374 k = 0.4737 0.2735 0.2901 ( 1241 PWs) bands (ev): -10.0194 -10.0194 1.8682 1.8682 2.9378 2.9378 3.1654 3.1654 5.5947 5.5947 5.8006 5.8006 6.6566 6.6566 7.9454 7.9454 8.1193 8.1193 11.4972 11.4972 11.5653 11.5653 17.3875 17.3875 k = 0.4704 0.2716 0.3008 ( 1237 PWs) bands (ev): -10.0195 -10.0195 1.8890 1.8890 2.9452 2.9452 3.1728 3.1728 5.5873 5.5873 5.7954 5.7954 6.6526 6.6526 7.9026 7.9026 8.1065 8.1065 11.5020 11.5020 11.6123 11.6123 17.3294 17.3294 k = 0.4671 0.2697 0.3116 ( 1239 PWs) bands (ev): -10.0197 -10.0197 1.9120 1.9120 2.9535 2.9535 3.1810 3.1810 5.5790 5.5790 5.7897 5.7897 6.6482 6.6482 7.8563 7.8563 8.0928 8.0928 11.4887 11.4887 11.6813 11.6813 17.2631 17.2631 k = 0.4638 0.2678 0.3223 ( 1241 PWs) bands (ev): -10.0198 -10.0198 1.9373 1.9373 2.9625 2.9625 3.1899 3.1899 5.5698 5.5698 5.7835 5.7835 6.6437 6.6437 7.8072 7.8072 8.0781 8.0781 11.4702 11.4702 11.7592 11.7592 17.1891 17.1891 k = 0.4605 0.2659 0.3330 ( 1243 PWs) bands (ev): -10.0200 -10.0200 1.9647 1.9647 2.9723 2.9723 3.1997 3.1997 5.5597 5.5597 5.7768 5.7768 6.6390 6.6390 7.7558 7.7558 8.0624 8.0624 11.4490 11.4490 11.8432 11.8432 17.1078 17.1078 k = 0.4572 0.2640 0.3438 ( 1249 PWs) bands (ev): -10.0202 -10.0202 1.9941 1.9941 2.9829 2.9829 3.2101 3.2101 5.5487 5.5487 5.7697 5.7697 6.6341 6.6341 7.7025 7.7025 8.0456 8.0456 11.4256 11.4256 11.9321 11.9321 17.0200 17.0200 k = 0.4539 0.2621 0.3545 ( 1247 PWs) bands (ev): -10.0204 -10.0204 2.0254 2.0254 2.9942 2.9942 3.2212 3.2212 5.5368 5.5368 5.7621 5.7621 6.6293 6.6293 7.6479 7.6479 8.0278 8.0278 11.4005 11.4005 12.0253 12.0253 16.9267 16.9267 k = 0.4507 0.2602 0.3653 ( 1245 PWs) bands (ev): -10.0206 -10.0206 2.0586 2.0586 3.0062 3.0062 3.2330 3.2330 5.5241 5.5241 5.7540 5.7540 6.6245 6.6245 7.5923 7.5923 8.0089 8.0089 11.3736 11.3736 12.1225 12.1225 16.8287 16.8287 k = 0.4474 0.2583 0.3760 ( 1247 PWs) bands (ev): -10.0208 -10.0208 2.0936 2.0936 3.0189 3.0189 3.2454 3.2454 5.5106 5.5106 5.7454 5.7454 6.6197 6.6197 7.5362 7.5362 7.9890 7.9890 11.3451 11.3451 12.2230 12.2230 16.7269 16.7269 k = 0.4441 0.2564 0.3868 ( 1243 PWs) bands (ev): -10.0211 -10.0211 2.1301 2.1301 3.0323 3.0323 3.2585 3.2585 5.4962 5.4962 5.7363 5.7363 6.6152 6.6152 7.4799 7.4799 7.9680 7.9680 11.3152 11.3152 12.3267 12.3267 16.6222 16.6222 k = 0.4408 0.2545 0.3975 ( 1249 PWs) bands (ev): -10.0213 -10.0213 2.1682 2.1682 3.0462 3.0462 3.2720 3.2720 5.4812 5.4812 5.7267 5.7267 6.6108 6.6108 7.4238 7.4238 7.9461 7.9461 11.2839 11.2839 12.4332 12.4332 16.5154 16.5154 k = 0.4375 0.2526 0.4082 ( 1249 PWs) bands (ev): -10.0216 -10.0216 2.2076 2.2076 3.0608 3.0608 3.2861 3.2861 5.4654 5.4654 5.7165 5.7165 6.6067 6.6067 7.3683 7.3683 7.9231 7.9231 11.2512 11.2512 12.5420 12.5420 16.4073 16.4073 k = 0.4342 0.2507 0.4190 ( 1251 PWs) bands (ev): -10.0219 -10.0219 2.2482 2.2482 3.0758 3.0758 3.3007 3.3007 5.4490 5.4490 5.7058 5.7058 6.6029 6.6029 7.3137 7.3137 7.8992 7.8992 11.2172 11.2172 12.6530 12.6530 16.2985 16.2985 k = 0.4309 0.2488 0.4297 ( 1249 PWs) bands (ev): -10.0221 -10.0221 2.2900 2.2900 3.0914 3.0914 3.3157 3.3157 5.4320 5.4320 5.6945 5.6945 6.5994 6.5994 7.2602 7.2602 7.8744 7.8744 11.1821 11.1821 12.7658 12.7658 16.1898 16.1898 k = 0.4276 0.2469 0.4405 ( 1249 PWs) bands (ev): -10.0224 -10.0224 2.3326 2.3326 3.1073 3.1073 3.3310 3.3310 5.4145 5.4145 5.6825 5.6825 6.5963 6.5963 7.2083 7.2083 7.8486 7.8486 11.1458 11.1458 12.8801 12.8801 16.0816 16.0816 k = 0.4243 0.2450 0.4512 ( 1249 PWs) bands (ev): -10.0228 -10.0228 2.3760 2.3760 3.1237 3.1237 3.3467 3.3467 5.3966 5.3966 5.6700 5.6700 6.5936 6.5936 7.1582 7.1582 7.8220 7.8220 11.1084 11.1084 12.9956 12.9956 15.9747 15.9747 k = 0.4211 0.2431 0.4620 ( 1248 PWs) bands (ev): -10.0231 -10.0231 2.4199 2.4199 3.1403 3.1403 3.3627 3.3627 5.3782 5.3782 5.6569 5.6569 6.5913 6.5913 7.1102 7.1102 7.7946 7.7946 11.0700 11.0700 13.1118 13.1118 15.8695 15.8695 k = 0.4178 0.2412 0.4727 ( 1244 PWs) bands (ev): -10.0235 -10.0235 2.4643 2.4643 3.1570 3.1570 3.3789 3.3789 5.3596 5.3596 5.6431 5.6431 6.5894 6.5894 7.0646 7.0646 7.7665 7.7665 11.0307 11.0307 13.2286 13.2286 15.7666 15.7666 k = 0.4145 0.2393 0.4835 ( 1244 PWs) bands (ev): -10.0239 -10.0239 2.5089 2.5089 3.1739 3.1739 3.3953 3.3953 5.3407 5.3407 5.6289 5.6289 6.5878 6.5878 7.0216 7.0216 7.7376 7.7376 10.9905 10.9905 13.3452 13.3452 15.6667 15.6667 k = 0.4112 0.2374 0.4942 ( 1248 PWs) bands (ev): -10.0243 -10.0243 2.5536 2.5536 3.1907 3.1907 3.4119 3.4119 5.3216 5.3216 5.6143 5.6143 6.5867 6.5867 6.9814 6.9814 7.7080 7.7080 10.9495 10.9495 13.4613 13.4613 15.5705 15.5705 k = 0.4079 0.2355 0.5049 ( 1252 PWs) bands (ev): -10.0247 -10.0247 2.5981 2.5981 3.2072 3.2072 3.4285 3.4285 5.3023 5.3023 5.5993 5.5993 6.5857 6.5857 6.9444 6.9444 7.6778 7.6778 10.9078 10.9078 13.5761 13.5761 15.4788 15.4788 k = 0.4046 0.2336 0.5157 ( 1252 PWs) bands (ev): -10.0252 -10.0252 2.6424 2.6424 3.2234 3.2234 3.4453 3.4453 5.2830 5.2830 5.5841 5.5841 6.5850 6.5850 6.9106 6.9106 7.6470 7.6470 10.8654 10.8654 13.6888 13.6888 15.3926 15.3926 k = 0.4013 0.2317 0.5264 ( 1254 PWs) bands (ev): -10.0257 -10.0257 2.6863 2.6863 3.2389 3.2389 3.4622 3.4622 5.2637 5.2637 5.5690 5.5690 6.5844 6.5844 6.8802 6.8802 7.6157 7.6157 10.8225 10.8225 13.7980 13.7980 15.3133 15.3133 k = 0.3980 0.2298 0.5372 ( 1252 PWs) bands (ev): -10.0263 -10.0263 2.7295 2.7295 3.2536 3.2536 3.4791 3.4791 5.2445 5.2445 5.5541 5.5541 6.5838 6.5838 6.8534 6.8534 7.5839 7.5839 10.7791 10.7791 13.9020 13.9020 15.2428 15.2428 k = 0.3947 0.2279 0.5479 ( 1250 PWs) bands (ev): -10.0269 -10.0269 2.7720 2.7720 3.2672 3.2672 3.4962 3.4962 5.2254 5.2254 5.5397 5.5397 6.5830 6.5830 6.8302 6.8302 7.5518 7.5518 10.7353 10.7353 13.9985 13.9985 15.1834 15.1834 k = 0.3914 0.2260 0.5587 ( 1252 PWs) bands (ev): -10.0275 -10.0275 2.8137 2.8137 3.2794 3.2794 3.5135 3.5135 5.2063 5.2063 5.5260 5.5260 6.5819 6.5819 6.8108 6.8108 7.5194 7.5194 10.6913 10.6913 14.0840 14.0840 15.1387 15.1387 k = 0.3882 0.2241 0.5694 ( 1250 PWs) bands (ev): -10.0282 -10.0282 2.8543 2.8543 3.2900 3.2900 3.5309 3.5309 5.1874 5.1874 5.5134 5.5134 6.5803 6.5803 6.7952 6.7952 7.4867 7.4867 10.6471 10.6471 14.1545 14.1545 15.1129 15.1129 k = 0.3849 0.2222 0.5801 ( 1250 PWs) bands (ev): -10.0290 -10.0290 2.8938 2.8938 3.2987 3.2987 3.5487 3.5487 5.1686 5.1686 5.5021 5.5021 6.5781 6.5781 6.7831 6.7831 7.4538 7.4538 10.6029 10.6029 14.2057 14.2057 15.1101 15.1101 k = 0.3816 0.2203 0.5909 ( 1252 PWs) bands (ev): -10.0298 -10.0298 2.9321 2.9321 3.3053 3.3053 3.5669 3.5669 5.1500 5.1500 5.4924 5.4924 6.5752 6.5752 6.7746 6.7746 7.4209 7.4209 10.5589 10.5589 14.2354 14.2354 15.1328 15.1328 k = 0.3783 0.2184 0.6016 ( 1250 PWs) bands (ev): -10.0308 -10.0308 2.9688 2.9688 3.3098 3.3098 3.5855 3.5855 5.1314 5.1314 5.4844 5.4844 6.5717 6.5717 6.7692 6.7692 7.3880 7.3880 10.5151 10.5151 14.2444 14.2444 15.1801 15.1801 k = 0.3750 0.2165 0.6124 ( 1250 PWs) bands (ev): -10.0317 -10.0317 3.0038 3.0038 3.3123 3.3123 3.6045 3.6045 5.1129 5.1129 5.4785 5.4785 6.5676 6.5676 6.7668 6.7668 7.3553 7.3553 10.4718 10.4718 14.2368 14.2368 15.2481 15.2481 k = 0.6250-0.0722 0.4082 ( 1250 PWs) bands (ev): -10.0317 -10.0317 3.0038 3.0038 3.3123 3.3123 3.6045 3.6045 5.1129 5.1129 5.4785 5.4785 6.5676 6.5676 6.7668 6.7668 7.3553 7.3553 10.4718 10.4718 14.2368 14.2368 15.2481 15.2481 k = 0.6193-0.0820 0.4082 ( 1250 PWs) bands (ev): -10.0336 -10.0336 3.0632 3.0632 3.3150 3.3150 3.6390 3.6390 5.0806 5.0806 5.4698 5.4698 6.5591 6.5591 6.7641 6.7641 7.2993 7.2993 10.3976 10.3976 14.2095 14.2095 15.3857 15.3857 k = 0.6136-0.0919 0.4082 ( 1252 PWs) bands (ev): -10.0356 -10.0356 3.1235 3.1235 3.3177 3.3177 3.6757 3.6757 5.0477 5.0477 5.4607 5.4607 6.5489 6.5489 6.7603 6.7603 7.2443 7.2443 10.3241 10.3241 14.1784 14.1784 15.5316 15.5316 k = 0.6080-0.1017 0.4082 ( 1248 PWs) bands (ev): -10.0376 -10.0376 3.1838 3.1838 3.3215 3.3215 3.7142 3.7142 5.0146 5.0146 5.4510 5.4510 6.5364 6.5364 6.7552 6.7552 7.1910 7.1910 10.2518 10.2518 14.1457 14.1457 15.6831 15.6831 k = 0.6023-0.1115 0.4082 ( 1248 PWs) bands (ev): -10.0397 -10.0397 3.2411 3.2411 3.3293 3.3293 3.7544 3.7544 4.9814 4.9814 5.4405 5.4405 6.5213 6.5213 6.7490 6.7490 7.1399 7.1399 10.1812 10.1812 14.1126 14.1126 15.8385 15.8385 k = 0.5966-0.1214 0.4082 ( 1248 PWs) bands (ev): -10.0418 -10.0418 3.2840 3.2840 3.3523 3.3523 3.7960 3.7960 4.9483 4.9483 5.4292 5.4292 6.5031 6.5031 6.7418 6.7418 7.0919 7.0919 10.1126 10.1126 14.0798 14.0798 15.9962 15.9962 k = 0.5909-0.1312 0.4082 ( 1252 PWs) bands (ev): -10.0440 -10.0440 3.3015 3.3015 3.4014 3.4014 3.8386 3.8386 4.9156 4.9156 5.4170 5.4170 6.4815 6.4815 6.7335 6.7335 7.0475 7.0475 10.0463 10.0463 14.0480 14.0480 16.1553 16.1553 k = 0.5852-0.1411 0.4082 ( 1252 PWs) bands (ev): -10.0462 -10.0462 3.3076 3.3076 3.4625 3.4625 3.8822 3.8822 4.8832 4.8832 5.4037 5.4037 6.4561 6.4561 6.7242 6.7242 7.0075 7.0075 9.9828 9.9828 14.0174 14.0174 16.3148 16.3148 k = 0.5795-0.1509 0.4082 ( 1252 PWs) bands (ev): -10.0483 -10.0483 3.3107 3.3107 3.5269 3.5269 3.9264 3.9264 4.8514 4.8514 5.3895 5.3895 6.4269 6.4269 6.7142 6.7142 6.9720 6.9720 9.9222 9.9222 13.9884 13.9884 16.4737 16.4737 k = 0.5739-0.1607 0.4082 ( 1248 PWs) bands (ev): -10.0503 -10.0503 3.3126 3.3126 3.5925 3.5925 3.9710 3.9710 4.8201 4.8201 5.3742 5.3742 6.3941 6.3941 6.7035 6.7035 6.9413 6.9413 9.8649 9.8649 13.9610 13.9610 16.6312 16.6312 k = 0.5682-0.1706 0.4082 ( 1248 PWs) bands (ev): -10.0523 -10.0523 3.3141 3.3141 3.6583 3.6583 4.0156 4.0156 4.7894 4.7894 5.3580 5.3580 6.3582 6.3582 6.6924 6.6924 6.9153 6.9153 9.8110 9.8110 13.9353 13.9353 16.7862 16.7862 k = 0.5625-0.1804 0.4082 ( 1252 PWs) bands (ev): -10.0543 -10.0543 3.3154 3.3154 3.7237 3.7237 4.0600 4.0600 4.7593 4.7593 5.3409 5.3409 6.3199 6.3199 6.6810 6.6810 6.8936 6.8936 9.7608 9.7608 13.9115 13.9115 16.9377 16.9377 k = 0.5568-0.1903 0.4082 ( 1256 PWs) bands (ev): -10.0561 -10.0561 3.3165 3.3165 3.7884 3.7884 4.1037 4.1037 4.7297 4.7297 5.3231 5.3231 6.2801 6.2801 6.6695 6.6695 6.8758 6.8758 9.7145 9.7145 13.8897 13.8897 17.0841 17.0841 k = 0.5511-0.2001 0.4082 ( 1252 PWs) bands (ev): -10.0578 -10.0578 3.3175 3.3175 3.8520 3.8520 4.1463 4.1463 4.7006 4.7006 5.3047 5.3047 6.2397 6.2397 6.6581 6.6581 6.8612 6.8612 9.6722 9.6722 13.8699 13.8699 17.2241 17.2241 k = 0.5455-0.2099 0.4082 ( 1256 PWs) bands (ev): -10.0593 -10.0593 3.3184 3.3184 3.9140 3.9140 4.1873 4.1873 4.6718 4.6718 5.2862 5.2862 6.2000 6.2000 6.6472 6.6472 6.8494 6.8494 9.6340 9.6340 13.8520 13.8520 17.3556 17.3556 k = 0.5398-0.2198 0.4082 ( 1256 PWs) bands (ev): -10.0607 -10.0607 3.3192 3.3192 3.9739 3.9739 4.2261 4.2261 4.6434 4.6434 5.2677 5.2677 6.1617 6.1617 6.6369 6.6369 6.8399 6.8399 9.6002 9.6002 13.8363 13.8363 17.4765 17.4765 k = 0.5341-0.2296 0.4082 ( 1252 PWs) bands (ev): -10.0619 -10.0619 3.3199 3.3199 4.0313 4.0313 4.2620 4.2620 4.6152 4.6152 5.2498 5.2498 6.1261 6.1261 6.6274 6.6274 6.8324 6.8324 9.5706 9.5706 13.8226 13.8226 17.5843 17.5843 k = 0.5284-0.2395 0.4082 ( 1250 PWs) bands (ev): -10.0630 -10.0630 3.3206 3.3206 4.0854 4.0854 4.2943 4.2943 4.5873 4.5873 5.2331 5.2331 6.0939 6.0939 6.6190 6.6190 6.8265 6.8265 9.5456 9.5456 13.8110 13.8110 17.6768 17.6768 k = 0.5227-0.2493 0.4082 ( 1250 PWs) bands (ev): -10.0639 -10.0639 3.3211 3.3211 4.1354 4.1354 4.3220 4.3220 4.5601 4.5601 5.2181 5.2181 6.0662 6.0662 6.6119 6.6119 6.8219 6.8219 9.5250 9.5250 13.8014 13.8014 17.7525 17.7525 k = 0.5170-0.2592 0.4082 ( 1248 PWs) bands (ev): -10.0646 -10.0646 3.3215 3.3215 4.1801 4.1801 4.3443 4.3443 4.5343 4.5343 5.2055 5.2055 6.0437 6.0437 6.6062 6.6062 6.8186 6.8186 9.5089 9.5089 13.7940 13.7940 17.8106 17.8106 k = 0.5114-0.2690 0.4082 ( 1248 PWs) bands (ev): -10.0651 -10.0651 3.3218 3.3218 4.2171 4.2171 4.3604 4.3604 4.5117 4.5117 5.1959 5.1959 6.0270 6.0270 6.6020 6.6020 6.8163 6.8163 9.4974 9.4974 13.7887 13.7887 17.8512 17.8512 k = 0.5057-0.2788 0.4082 ( 1238 PWs) bands (ev): -10.0654 -10.0654 3.3220 3.3220 4.2428 4.2428 4.3696 4.3696 4.4955 4.4955 5.1899 5.1899 6.0168 6.0168 6.5994 6.5994 6.8149 6.8149 9.4905 9.4905 13.7856 13.7856 17.8752 17.8752 k = 0.5000-0.2887 0.4082 ( 1234 PWs) bands (ev): -10.0655 -10.0655 3.3221 3.3221 4.2523 4.2523 4.3725 4.3725 4.4895 4.4895 5.1879 5.1879 6.0134 6.0134 6.5986 6.5986 6.8145 6.8145 9.4882 9.4882 13.7845 13.7845 17.8831 17.8831 Writing output data file PtO.save init_run : 0.13s CPU 0.28s WALL ( 1 calls) electrons : 38.86s CPU 40.08s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 38.86s CPU 40.07s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 407 calls) cegterg : 36.20s CPU 37.14s WALL ( 433 calls) Called by sum_band: Called by *egterg: h_psi : 15.79s CPU 16.49s WALL ( 6990 calls) s_psi : 0.56s CPU 0.60s WALL ( 6990 calls) g_psi : 0.06s CPU 0.05s WALL ( 6150 calls) cdiaghg : 18.61s CPU 18.98s WALL ( 6557 calls) cegterg:over : 1.17s CPU 1.18s WALL ( 6150 calls) cegterg:upda : 0.88s CPU 0.86s WALL ( 6150 calls) cegterg:last : 0.39s CPU 0.45s WALL ( 1388 calls) cdiaghg:chol : 0.90s CPU 0.94s WALL ( 6557 calls) cdiaghg:inve : 0.34s CPU 0.35s WALL ( 6557 calls) cdiaghg:para : 1.30s CPU 1.23s WALL ( 13114 calls) Called by h_psi: h_psi:vloc : 14.35s CPU 15.01s WALL ( 6990 calls) h_psi:vnl : 1.40s CPU 1.45s WALL ( 6990 calls) add_vuspsi : 0.75s CPU 0.77s WALL ( 6990 calls) General routines calbec : 0.62s CPU 0.66s WALL ( 6990 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 13.14s CPU 13.67s WALL ( 433072 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.08s WALL ( 814 calls) Parallel routines fft_scatter : 8.12s CPU 8.47s WALL ( 433095 calls) PWSCF : 0m45.55s CPU 1m 1.75s WALL This run was terminated on: 21: 3:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=