Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 3:13 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: ./SO.save/ 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 29 16 5 619 267 45 Max 30 17 6 624 280 48 Sum 1045 595 187 22419 9841 1687 bravais-lattice index = 14 lattice parameter (alat) = 6.8725 a.u. unit-cell volume = 229.5286 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.872540 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 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 0.0725806), wk = 0.0024570 k( 11) = ( 0.0806452 -0.0000000 0.0806452), wk = 0.0024570 k( 12) = ( 0.0887097 -0.0000000 0.0887097), wk = 0.0024570 k( 13) = ( 0.0967742 0.0000000 0.0967742), wk = 0.0024570 k( 14) = ( 0.1048387 -0.0000000 0.1048387), wk = 0.0024570 k( 15) = ( 0.1129032 0.0000000 0.1129032), wk = 0.0024570 k( 16) = ( 0.1209677 -0.0000000 0.1209677), wk = 0.0024570 k( 17) = ( 0.1290323 -0.0000000 0.1290323), wk = 0.0024570 k( 18) = ( 0.1370968 -0.0000000 0.1370968), wk = 0.0024570 k( 19) = ( 0.1451613 -0.0000000 0.1451613), wk = 0.0024570 k( 20) = ( 0.1532258 -0.0000000 0.1532258), wk = 0.0024570 k( 21) = ( 0.1612903 -0.0000000 0.1612903), wk = 0.0024570 k( 22) = ( 0.1693548 -0.0000000 0.1693548), wk = 0.0024570 k( 23) = ( 0.1774194 -0.0000000 0.1774194), wk = 0.0024570 k( 24) = ( 0.1854839 -0.0000000 0.1854839), wk = 0.0024570 k( 25) = ( 0.1935484 0.0000000 0.1935484), wk = 0.0024570 k( 26) = ( 0.2016129 -0.0000000 0.2016129), wk = 0.0024570 k( 27) = ( 0.2096774 -0.0000000 0.2096774), wk = 0.0024570 k( 28) = ( 0.2177419 -0.0000000 0.2177419), wk = 0.0024570 k( 29) = ( 0.2258064 -0.0000000 0.2258064), wk = 0.0024570 k( 30) = ( 0.2338710 0.0000000 0.2338710), wk = 0.0024570 k( 31) = ( 0.2419355 -0.0000000 0.2419355), wk = 0.0024570 k( 32) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0024570 k( 33) = ( 0.2580645 -0.0000000 0.2580645), wk = 0.0024570 k( 34) = ( 0.2661290 -0.0000000 0.2661290), wk = 0.0024570 k( 35) = ( 0.2741936 -0.0000000 0.2741936), wk = 0.0024570 k( 36) = ( 0.2822581 -0.0000000 0.2822581), wk = 0.0024570 k( 37) = ( 0.2903226 -0.0000000 0.2903226), wk = 0.0024570 k( 38) = ( 0.2983871 -0.0000000 0.2983871), wk = 0.0024570 k( 39) = ( 0.3064516 -0.0000000 0.3064516), wk = 0.0024570 k( 40) = ( 0.3145161 -0.0000000 0.3145161), wk = 0.0024570 k( 41) = ( 0.3225807 -0.0000000 0.3225807), wk = 0.0024570 k( 42) = ( 0.3306452 -0.0000000 0.3306452), wk = 0.0024570 k( 43) = ( 0.3387097 -0.0000000 0.3387097), wk = 0.0024570 k( 44) = ( 0.3467742 -0.0000000 0.3467742), wk = 0.0024570 k( 45) = ( 0.3548387 0.0000000 0.3548387), wk = 0.0024570 k( 46) = ( 0.3629032 -0.0000000 0.3629032), wk = 0.0024570 k( 47) = ( 0.3709677 -0.0000000 0.3709677), wk = 0.0024570 k( 48) = ( 0.3790323 -0.0000000 0.3790323), wk = 0.0024570 k( 49) = ( 0.3870968 -0.0000000 0.3870968), wk = 0.0024570 k( 50) = ( 0.3951613 -0.0000000 0.3951613), wk = 0.0024570 k( 51) = ( 0.4032258 -0.0000000 0.4032258), wk = 0.0024570 k( 52) = ( 0.4112903 0.0000000 0.4112903), wk = 0.0024570 k( 53) = ( 0.4193548 -0.0000000 0.4193548), wk = 0.0024570 k( 54) = ( 0.4274193 -0.0000000 0.4274193), wk = 0.0024570 k( 55) = ( 0.4354839 -0.0000000 0.4354839), wk = 0.0024570 k( 56) = ( 0.4435484 0.0000000 0.4435484), wk = 0.0024570 k( 57) = ( 0.4516129 -0.0000000 0.4516129), wk = 0.0024570 k( 58) = ( 0.4596774 -0.0000000 0.4596774), wk = 0.0024570 k( 59) = ( 0.4677419 0.0000000 0.4677419), wk = 0.0024570 k( 60) = ( 0.4758064 -0.0000000 0.4758064), wk = 0.0024570 k( 61) = ( 0.4838710 0.0000000 0.4838710), wk = 0.0024570 k( 62) = ( 0.4919355 -0.0000000 0.4919355), wk = 0.0024570 k( 63) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024570 k( 64) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024570 k( 65) = ( 0.5000000 0.0080645 0.5080645), wk = 0.0024570 k( 66) = ( 0.5000000 0.0161290 0.5161290), wk = 0.0024570 k( 67) = ( 0.5000000 0.0241935 0.5241936), wk = 0.0024570 k( 68) = ( 0.5000000 0.0322581 0.5322581), wk = 0.0024570 k( 69) = ( 0.5000000 0.0403226 0.5403226), wk = 0.0024570 k( 70) = ( 0.5000000 0.0483871 0.5483871), wk = 0.0024570 k( 71) = ( 0.5000000 0.0564516 0.5564516), wk = 0.0024570 k( 72) = ( 0.5000000 0.0645161 0.5645161), wk = 0.0024570 k( 73) = ( 0.5000000 0.0725806 0.5725807), wk = 0.0024570 k( 74) = ( 0.5000000 0.0806452 0.5806452), wk = 0.0024570 k( 75) = ( 0.5000000 0.0887097 0.5887097), wk = 0.0024570 k( 76) = ( 0.5000000 0.0967742 0.5967742), wk = 0.0024570 k( 77) = ( 0.5000000 0.1048387 0.6048387), wk = 0.0024570 k( 78) = ( 0.5000000 0.1129032 0.6129032), wk = 0.0024570 k( 79) = ( 0.5000000 0.1209677 0.6209677), wk = 0.0024570 k( 80) = ( 0.5000000 0.1290323 0.6290323), wk = 0.0024570 k( 81) = ( 0.5000000 0.1370968 0.6370968), wk = 0.0024570 k( 82) = ( 0.5000000 0.1451613 0.6451613), wk = 0.0024570 k( 83) = ( 0.5000000 0.1532258 0.6532258), wk = 0.0024570 k( 84) = ( 0.5000000 0.1612903 0.6612903), wk = 0.0024570 k( 85) = ( 0.5000000 0.1693548 0.6693548), wk = 0.0024570 k( 86) = ( 0.5000000 0.1774193 0.6774193), wk = 0.0024570 k( 87) = ( 0.5000000 0.1854839 0.6854839), wk = 0.0024570 k( 88) = ( 0.5000000 0.1935484 0.6935484), wk = 0.0024570 k( 89) = ( 0.5000000 0.2016129 0.7016129), wk = 0.0024570 k( 90) = ( 0.5000000 0.2096774 0.7096774), wk = 0.0024570 k( 91) = ( 0.5000000 0.2177419 0.7177419), wk = 0.0024570 k( 92) = ( 0.5000000 0.2258064 0.7258064), wk = 0.0024570 k( 93) = ( 0.5000000 0.2338710 0.7338710), wk = 0.0024570 k( 94) = ( 0.5000000 0.2419355 0.7419355), wk = 0.0024570 k( 95) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024570 k( 96) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024570 k( 97) = ( 0.4943182 0.2556818 0.7500000), wk = 0.0024570 k( 98) = ( 0.4886364 0.2613636 0.7500000), wk = 0.0024570 k( 99) = ( 0.4829545 0.2670455 0.7500000), wk = 0.0024570 k( 100) = ( 0.4772727 0.2727273 0.7500000), wk = 0.0024570 k( 101) = ( 0.4715909 0.2784091 0.7500000), wk = 0.0024570 k( 102) = ( 0.4659091 0.2840909 0.7500000), wk = 0.0024570 k( 103) = ( 0.4602273 0.2897727 0.7500000), wk = 0.0024570 k( 104) = ( 0.4545455 0.2954545 0.7500000), wk = 0.0024570 k( 105) = ( 0.4488636 0.3011364 0.7500000), wk = 0.0024570 k( 106) = ( 0.4431818 0.3068182 0.7500000), wk = 0.0024570 k( 107) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0024570 k( 108) = ( 0.4318182 0.3181818 0.7500000), wk = 0.0024570 k( 109) = ( 0.4261364 0.3238636 0.7500000), wk = 0.0024570 k( 110) = ( 0.4204545 0.3295455 0.7500000), wk = 0.0024570 k( 111) = ( 0.4147727 0.3352273 0.7500000), wk = 0.0024570 k( 112) = ( 0.4090909 0.3409091 0.7500000), wk = 0.0024570 k( 113) = ( 0.4034091 0.3465909 0.7500000), wk = 0.0024570 k( 114) = ( 0.3977273 0.3522727 0.7500000), wk = 0.0024570 k( 115) = ( 0.3920455 0.3579545 0.7500000), wk = 0.0024570 k( 116) = ( 0.3863636 0.3636364 0.7500000), wk = 0.0024570 k( 117) = ( 0.3806818 0.3693182 0.7500000), wk = 0.0024570 k( 118) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0024570 k( 119) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0024570 k( 120) = ( 0.3692308 0.3692308 0.7384615), wk = 0.0024570 k( 121) = ( 0.3634615 0.3634615 0.7269231), wk = 0.0024570 k( 122) = ( 0.3576923 0.3576923 0.7153846), wk = 0.0024570 k( 123) = ( 0.3519231 0.3519231 0.7038461), wk = 0.0024570 k( 124) = ( 0.3461538 0.3461538 0.6923077), wk = 0.0024570 k( 125) = ( 0.3403846 0.3403846 0.6807692), wk = 0.0024570 k( 126) = ( 0.3346154 0.3346154 0.6692308), wk = 0.0024570 k( 127) = ( 0.3288462 0.3288462 0.6576923), wk = 0.0024570 k( 128) = ( 0.3230769 0.3230769 0.6461538), wk = 0.0024570 k( 129) = ( 0.3173077 0.3173077 0.6346154), wk = 0.0024570 k( 130) = ( 0.3115385 0.3115385 0.6230769), wk = 0.0024570 k( 131) = ( 0.3057692 0.3057692 0.6115385), wk = 0.0024570 k( 132) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0024570 k( 133) = ( 0.2942308 0.2942308 0.5884615), wk = 0.0024570 k( 134) = ( 0.2884615 0.2884615 0.5769231), wk = 0.0024570 k( 135) = ( 0.2826923 0.2826923 0.5653846), wk = 0.0024570 k( 136) = ( 0.2769231 0.2769231 0.5538462), wk = 0.0024570 k( 137) = ( 0.2711538 0.2711538 0.5423077), wk = 0.0024570 k( 138) = ( 0.2653846 0.2653846 0.5307692), wk = 0.0024570 k( 139) = ( 0.2596154 0.2596154 0.5192308), wk = 0.0024570 k( 140) = ( 0.2538461 0.2538461 0.5076923), wk = 0.0024570 k( 141) = ( 0.2480769 0.2480769 0.4961539), wk = 0.0024570 k( 142) = ( 0.2423077 0.2423077 0.4846154), wk = 0.0024570 k( 143) = ( 0.2365385 0.2365385 0.4730769), wk = 0.0024570 k( 144) = ( 0.2307692 0.2307692 0.4615385), wk = 0.0024570 k( 145) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0024570 k( 146) = ( 0.2192308 0.2192308 0.4384615), wk = 0.0024570 k( 147) = ( 0.2134615 0.2134615 0.4269231), wk = 0.0024570 k( 148) = ( 0.2076923 0.2076923 0.4153846), wk = 0.0024570 k( 149) = ( 0.2019231 0.2019231 0.4038462), wk = 0.0024570 k( 150) = ( 0.1961538 0.1961538 0.3923077), wk = 0.0024570 k( 151) = ( 0.1903846 0.1903846 0.3807692), wk = 0.0024570 k( 152) = ( 0.1846154 0.1846154 0.3692308), wk = 0.0024570 k( 153) = ( 0.1788462 0.1788462 0.3576923), wk = 0.0024570 k( 154) = ( 0.1730769 0.1730769 0.3461538), wk = 0.0024570 k( 155) = ( 0.1673077 0.1673077 0.3346154), wk = 0.0024570 k( 156) = ( 0.1615385 0.1615385 0.3230769), wk = 0.0024570 k( 157) = ( 0.1557692 0.1557692 0.3115385), wk = 0.0024570 k( 158) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0024570 k( 159) = ( 0.1442308 0.1442308 0.2884615), wk = 0.0024570 k( 160) = ( 0.1384615 0.1384615 0.2769231), wk = 0.0024570 k( 161) = ( 0.1326923 0.1326923 0.2653846), wk = 0.0024570 k( 162) = ( 0.1269231 0.1269231 0.2538461), wk = 0.0024570 k( 163) = ( 0.1211538 0.1211539 0.2423077), wk = 0.0024570 k( 164) = ( 0.1153846 0.1153846 0.2307692), wk = 0.0024570 k( 165) = ( 0.1096154 0.1096154 0.2192308), wk = 0.0024570 k( 166) = ( 0.1038461 0.1038461 0.2076923), wk = 0.0024570 k( 167) = ( 0.0980769 0.0980769 0.1961538), wk = 0.0024570 k( 168) = ( 0.0923077 0.0923077 0.1846154), wk = 0.0024570 k( 169) = ( 0.0865385 0.0865385 0.1730769), wk = 0.0024570 k( 170) = ( 0.0807692 0.0807692 0.1615385), wk = 0.0024570 k( 171) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0024570 k( 172) = ( 0.0692308 0.0692308 0.1384615), wk = 0.0024570 k( 173) = ( 0.0634615 0.0634615 0.1269231), wk = 0.0024570 k( 174) = ( 0.0576923 0.0576923 0.1153846), wk = 0.0024570 k( 175) = ( 0.0519231 0.0519231 0.1038461), wk = 0.0024570 k( 176) = ( 0.0461539 0.0461539 0.0923077), wk = 0.0024570 k( 177) = ( 0.0403846 0.0403846 0.0807692), wk = 0.0024570 k( 178) = ( 0.0346154 0.0346154 0.0692308), wk = 0.0024570 k( 179) = ( 0.0288462 0.0288462 0.0576923), wk = 0.0024570 k( 180) = ( 0.0230769 0.0230769 0.0461538), 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 0.0377358), 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 0.1132075), wk = 0.0024570 k( 198) = ( 0.1226415 0.1226415 0.1226415), wk = 0.0024570 k( 199) = ( 0.1320755 0.1320755 0.1320755), wk = 0.0024570 k( 200) = ( 0.1415094 0.1415094 0.1415094), wk = 0.0024570 k( 201) = ( 0.1509434 0.1509434 0.1509434), wk = 0.0024570 k( 202) = ( 0.1603774 0.1603774 0.1603774), wk = 0.0024570 k( 203) = ( 0.1698113 0.1698113 0.1698113), wk = 0.0024570 k( 204) = ( 0.1792453 0.1792453 0.1792453), wk = 0.0024570 k( 205) = ( 0.1886792 0.1886792 0.1886792), 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 0.3113207 0.3113207), 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 0.4622641 0.4622641), 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 0.4934210 0.5032895), wk = 0.0024570 k( 241) = ( 0.5065789 0.4868421 0.5065789), wk = 0.0024570 k( 242) = ( 0.5098684 0.4802632 0.5098684), wk = 0.0024570 k( 243) = ( 0.5131579 0.4736842 0.5131579), wk = 0.0024570 k( 244) = ( 0.5164474 0.4671053 0.5164474), wk = 0.0024570 k( 245) = ( 0.5197368 0.4605263 0.5197368), wk = 0.0024570 k( 246) = ( 0.5230263 0.4539474 0.5230263), wk = 0.0024570 k( 247) = ( 0.5263158 0.4473684 0.5263158), wk = 0.0024570 k( 248) = ( 0.5296053 0.4407895 0.5296053), wk = 0.0024570 k( 249) = ( 0.5328947 0.4342105 0.5328947), wk = 0.0024570 k( 250) = ( 0.5361842 0.4276316 0.5361842), wk = 0.0024570 k( 251) = ( 0.5394737 0.4210526 0.5394737), wk = 0.0024570 k( 252) = ( 0.5427632 0.4144737 0.5427632), wk = 0.0024570 k( 253) = ( 0.5460526 0.4078947 0.5460526), wk = 0.0024570 k( 254) = ( 0.5493421 0.4013158 0.5493421), wk = 0.0024570 k( 255) = ( 0.5526316 0.3947368 0.5526316), wk = 0.0024570 k( 256) = ( 0.5559211 0.3881579 0.5559211), wk = 0.0024570 k( 257) = ( 0.5592105 0.3815789 0.5592105), wk = 0.0024570 k( 258) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0024570 k( 259) = ( 0.5657895 0.3684211 0.5657895), wk = 0.0024570 k( 260) = ( 0.5690789 0.3618421 0.5690789), wk = 0.0024570 k( 261) = ( 0.5723684 0.3552632 0.5723684), wk = 0.0024570 k( 262) = ( 0.5756579 0.3486842 0.5756579), wk = 0.0024570 k( 263) = ( 0.5789474 0.3421053 0.5789474), wk = 0.0024570 k( 264) = ( 0.5822368 0.3355263 0.5822368), wk = 0.0024570 k( 265) = ( 0.5855263 0.3289474 0.5855263), wk = 0.0024570 k( 266) = ( 0.5888158 0.3223684 0.5888158), wk = 0.0024570 k( 267) = ( 0.5921053 0.3157895 0.5921053), wk = 0.0024570 k( 268) = ( 0.5953947 0.3092105 0.5953947), wk = 0.0024570 k( 269) = ( 0.5986842 0.3026316 0.5986842), wk = 0.0024570 k( 270) = ( 0.6019737 0.2960526 0.6019737), wk = 0.0024570 k( 271) = ( 0.6052632 0.2894737 0.6052632), wk = 0.0024570 k( 272) = ( 0.6085526 0.2828947 0.6085526), wk = 0.0024570 k( 273) = ( 0.6118421 0.2763158 0.6118421), wk = 0.0024570 k( 274) = ( 0.6151316 0.2697368 0.6151316), wk = 0.0024570 k( 275) = ( 0.6184211 0.2631579 0.6184210), 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 0.6704545), wk = 0.0024570 k( 287) = ( 0.5738636 0.2500000 0.6761364), wk = 0.0024570 k( 288) = ( 0.5681818 0.2500000 0.6818182), wk = 0.0024570 k( 289) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0024570 k( 290) = ( 0.5568182 0.2500000 0.6931818), wk = 0.0024570 k( 291) = ( 0.5511364 0.2500000 0.6988636), wk = 0.0024570 k( 292) = ( 0.5454545 0.2500000 0.7045455), wk = 0.0024570 k( 293) = ( 0.5397727 0.2500000 0.7102273), wk = 0.0024570 k( 294) = ( 0.5340909 0.2500000 0.7159091), wk = 0.0024570 k( 295) = ( 0.5284091 0.2500000 0.7215909), wk = 0.0024570 k( 296) = ( 0.5227273 0.2500000 0.7272727), wk = 0.0024570 k( 297) = ( 0.5170455 0.2500000 0.7329545), wk = 0.0024570 k( 298) = ( 0.5113636 0.2500000 0.7386364), wk = 0.0024570 k( 299) = ( 0.5056818 0.2500000 0.7443182), wk = 0.0024570 k( 300) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024570 k( 301) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024570 k( 302) = ( 0.5000000 0.2556818 0.7443182), wk = 0.0024570 k( 303) = ( 0.5000000 0.2613636 0.7386364), wk = 0.0024570 k( 304) = ( 0.5000000 0.2670455 0.7329545), wk = 0.0024570 k( 305) = ( 0.5000000 0.2727273 0.7272727), wk = 0.0024570 k( 306) = ( 0.5000000 0.2784091 0.7215909), wk = 0.0024570 k( 307) = ( 0.5000000 0.2840909 0.7159091), wk = 0.0024570 k( 308) = ( 0.5000000 0.2897727 0.7102273), wk = 0.0024570 k( 309) = ( 0.5000000 0.2954545 0.7045455), wk = 0.0024570 k( 310) = ( 0.5000000 0.3011364 0.6988636), wk = 0.0024570 k( 311) = ( 0.5000000 0.3068182 0.6931818), wk = 0.0024570 k( 312) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0024570 k( 313) = ( 0.5000000 0.3181818 0.6818182), wk = 0.0024570 k( 314) = ( 0.5000000 0.3238636 0.6761364), wk = 0.0024570 k( 315) = ( 0.5000000 0.3295455 0.6704545), 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 0.6079545), 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 0.5454545), 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 0.5065789), wk = 0.0024570 k( 348) = ( 0.4934211 0.4934211 0.5131579), wk = 0.0024570 k( 349) = ( 0.4901316 0.4901316 0.5197368), wk = 0.0024570 k( 350) = ( 0.4868421 0.4868421 0.5263158), wk = 0.0024570 k( 351) = ( 0.4835526 0.4835526 0.5328947), wk = 0.0024570 k( 352) = ( 0.4802632 0.4802632 0.5394737), wk = 0.0024570 k( 353) = ( 0.4769737 0.4769737 0.5460526), wk = 0.0024570 k( 354) = ( 0.4736842 0.4736842 0.5526316), wk = 0.0024570 k( 355) = ( 0.4703947 0.4703947 0.5592105), wk = 0.0024570 k( 356) = ( 0.4671053 0.4671053 0.5657895), wk = 0.0024570 k( 357) = ( 0.4638158 0.4638158 0.5723684), wk = 0.0024570 k( 358) = ( 0.4605263 0.4605263 0.5789474), wk = 0.0024570 k( 359) = ( 0.4572368 0.4572368 0.5855263), wk = 0.0024570 k( 360) = ( 0.4539474 0.4539474 0.5921053), wk = 0.0024570 k( 361) = ( 0.4506579 0.4506579 0.5986842), wk = 0.0024570 k( 362) = ( 0.4473684 0.4473684 0.6052632), wk = 0.0024570 k( 363) = ( 0.4440789 0.4440789 0.6118421), wk = 0.0024570 k( 364) = ( 0.4407895 0.4407895 0.6184210), wk = 0.0024570 k( 365) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0024570 k( 366) = ( 0.4342105 0.4342105 0.6315789), wk = 0.0024570 k( 367) = ( 0.4309211 0.4309211 0.6381579), wk = 0.0024570 k( 368) = ( 0.4276316 0.4276316 0.6447368), wk = 0.0024570 k( 369) = ( 0.4243421 0.4243421 0.6513158), wk = 0.0024570 k( 370) = ( 0.4210526 0.4210526 0.6578947), wk = 0.0024570 k( 371) = ( 0.4177632 0.4177632 0.6644737), wk = 0.0024570 k( 372) = ( 0.4144737 0.4144737 0.6710526), wk = 0.0024570 k( 373) = ( 0.4111842 0.4111842 0.6776316), wk = 0.0024570 k( 374) = ( 0.4078947 0.4078947 0.6842105), wk = 0.0024570 k( 375) = ( 0.4046053 0.4046053 0.6907895), wk = 0.0024570 k( 376) = ( 0.4013158 0.4013158 0.6973684), wk = 0.0024570 k( 377) = ( 0.3980263 0.3980263 0.7039474), wk = 0.0024570 k( 378) = ( 0.3947368 0.3947368 0.7105263), wk = 0.0024570 k( 379) = ( 0.3914474 0.3914474 0.7171053), wk = 0.0024570 k( 380) = ( 0.3881579 0.3881579 0.7236842), wk = 0.0024570 k( 381) = ( 0.3848684 0.3848684 0.7302632), wk = 0.0024570 k( 382) = ( 0.3815789 0.3815789 0.7368421), wk = 0.0024570 k( 383) = ( 0.3782895 0.3782895 0.7434211), wk = 0.0024570 k( 384) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0024570 k( 385) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0024570 k( 386) = ( 0.6193182 0.2386364 0.6193182), wk = 0.0024570 k( 387) = ( 0.6136364 0.2272727 0.6136364), wk = 0.0024570 k( 388) = ( 0.6079545 0.2159091 0.6079545), wk = 0.0024570 k( 389) = ( 0.6022727 0.2045454 0.6022727), wk = 0.0024570 k( 390) = ( 0.5965909 0.1931818 0.5965909), wk = 0.0024570 k( 391) = ( 0.5909091 0.1818182 0.5909091), wk = 0.0024570 k( 392) = ( 0.5852273 0.1704545 0.5852273), wk = 0.0024570 k( 393) = ( 0.5795455 0.1590909 0.5795455), wk = 0.0024570 k( 394) = ( 0.5738636 0.1477273 0.5738636), wk = 0.0024570 k( 395) = ( 0.5681818 0.1363636 0.5681818), wk = 0.0024570 k( 396) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0024570 k( 397) = ( 0.5568182 0.1136364 0.5568182), wk = 0.0024570 k( 398) = ( 0.5511364 0.1022727 0.5511364), wk = 0.0024570 k( 399) = ( 0.5454545 0.0909091 0.5454545), wk = 0.0024570 k( 400) = ( 0.5397727 0.0795455 0.5397727), wk = 0.0024570 k( 401) = ( 0.5340909 0.0681818 0.5340909), wk = 0.0024570 k( 402) = ( 0.5284091 0.0568182 0.5284091), wk = 0.0024570 k( 403) = ( 0.5227273 0.0454546 0.5227273), wk = 0.0024570 k( 404) = ( 0.5170455 0.0340909 0.5170455), wk = 0.0024570 k( 405) = ( 0.5113636 0.0227273 0.5113636), wk = 0.0024570 k( 406) = ( 0.5056818 0.0113636 0.5056818), wk = 0.0024570 k( 407) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024570 Dense grid: 22419 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 9841 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 80, 20) NL pseudopotentials 0.03 Mb ( 40, 48) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 620) G-vector shells 0.00 Mb ( 224) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 80, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.03 Mb ( 48, 2, 20) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./SO.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.5 secs Computing kpt #: 2 total cpu time spent up to now is 1.7 secs Computing kpt #: 3 total cpu time spent up to now is 1.9 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.1 secs Computing kpt #: 6 total cpu time spent up to now is 2.2 secs Computing kpt #: 7 total cpu time spent up to now is 2.3 secs Computing kpt #: 8 total cpu time spent up to now is 2.4 secs Computing kpt #: 9 total cpu time spent up to now is 2.5 secs Computing kpt #: 10 total cpu time spent up to now is 2.6 secs Computing kpt #: 11 total cpu time spent up to now is 2.7 secs Computing kpt #: 12 total cpu time spent up to now is 2.8 secs Computing kpt #: 13 total cpu time spent up to now is 2.9 secs Computing kpt #: 14 total cpu time spent up to now is 3.0 secs Computing kpt #: 15 total cpu time spent up to now is 3.1 secs Computing kpt #: 16 total cpu time spent up to now is 3.2 secs Computing kpt #: 17 total cpu time spent up to now is 3.3 secs Computing kpt #: 18 total cpu time spent up to now is 3.4 secs Computing kpt #: 19 total cpu time spent up to now is 3.5 secs Computing kpt #: 20 total cpu time spent up to now is 3.6 secs Computing kpt #: 21 total cpu time spent up to now is 3.6 secs Computing kpt #: 22 total cpu time spent up to now is 3.7 secs Computing kpt #: 23 total cpu time spent up to now is 3.8 secs Computing kpt #: 24 total cpu time spent up to now is 3.9 secs Computing kpt #: 25 total cpu time spent up to now is 4.0 secs Computing kpt #: 26 total cpu time spent up to now is 4.1 secs Computing kpt #: 27 total cpu time spent up to now is 4.1 secs Computing kpt #: 28 total cpu time spent up to now is 4.2 secs Computing kpt #: 29 total cpu time spent up to now is 4.3 secs Computing kpt #: 30 total cpu time spent up to now is 4.4 secs Computing kpt #: 31 total cpu time spent up to now is 4.5 secs Computing kpt #: 32 total cpu time spent up to now is 4.5 secs Computing kpt #: 33 total cpu time spent up to now is 4.6 secs Computing kpt #: 34 total cpu time spent up to now is 4.7 secs Computing kpt #: 35 total cpu time spent up to now is 4.8 secs Computing kpt #: 36 total cpu time spent up to now is 4.9 secs Computing kpt #: 37 total cpu time spent up to now is 4.9 secs Computing kpt #: 38 total cpu time spent up to now is 5.0 secs Computing kpt #: 39 total cpu time spent up to now is 5.1 secs Computing kpt #: 40 total cpu time spent up to now is 5.2 secs Computing kpt #: 41 total cpu time spent up to now is 5.2 secs Computing kpt #: 42 total cpu time spent up to now is 5.3 secs Computing kpt #: 43 total cpu time spent up to now is 5.4 secs Computing kpt #: 44 total cpu time spent up to now is 5.4 secs Computing kpt #: 45 total cpu time spent up to now is 5.5 secs Computing kpt #: 46 total cpu time spent up to now is 5.6 secs Computing kpt #: 47 total cpu time spent up to now is 5.7 secs Computing kpt #: 48 total cpu time spent up to now is 5.7 secs Computing kpt #: 49 total cpu time spent up to now is 5.8 secs Computing kpt #: 50 total cpu time spent up to now is 5.9 secs Computing kpt #: 51 total cpu time spent up to now is 5.9 secs Computing kpt #: 52 total cpu time spent up to now is 6.0 secs Computing kpt #: 53 total cpu time spent up to now is 6.1 secs Computing kpt #: 54 total cpu time spent up to now is 6.2 secs Computing kpt #: 55 total cpu time spent up to now is 6.2 secs Computing kpt #: 56 total cpu time spent up to now is 6.3 secs Computing kpt #: 57 total cpu time spent up to now is 6.4 secs Computing kpt #: 58 total cpu time spent up to now is 6.4 secs Computing kpt #: 59 total cpu time spent up to now is 6.5 secs Computing kpt #: 60 total cpu time spent up to now is 6.9 secs Computing kpt #: 61 total cpu time spent up to now is 6.9 secs Computing kpt #: 62 total cpu time spent up to now is 7.0 secs Computing kpt #: 63 total cpu time spent up to now is 7.1 secs Computing kpt #: 64 total cpu time spent up to now is 7.1 secs Computing kpt #: 65 total cpu time spent up to now is 7.2 secs Computing kpt #: 66 total cpu time spent up to now is 7.3 secs Computing kpt #: 67 total cpu time spent up to now is 7.3 secs Computing kpt #: 68 total cpu time spent up to now is 7.4 secs Computing kpt #: 69 total cpu time spent up to now is 7.5 secs Computing kpt #: 70 total cpu time spent up to now is 7.5 secs Computing kpt #: 71 total cpu time spent up to now is 7.6 secs Computing kpt #: 72 total cpu time spent up to now is 7.7 secs Computing kpt #: 73 total cpu time spent up to now is 7.7 secs Computing kpt #: 74 total cpu time spent up to now is 7.8 secs Computing kpt #: 75 total cpu time spent up to now is 7.9 secs Computing kpt #: 76 total cpu time spent up to now is 7.9 secs Computing kpt #: 77 total cpu time spent up to now is 8.0 secs Computing kpt #: 78 total cpu time spent up to now is 8.1 secs Computing kpt #: 79 total cpu time spent up to now is 8.2 secs Computing kpt #: 80 total cpu time spent up to now is 8.2 secs Computing kpt #: 81 total cpu time spent up to now is 8.3 secs Computing kpt #: 82 total cpu time spent up to now is 8.4 secs Computing kpt #: 83 total cpu time spent up to now is 8.5 secs Computing kpt #: 84 total cpu time spent up to now is 8.6 secs Computing kpt #: 85 total cpu time spent up to now is 8.7 secs Computing kpt #: 86 total cpu time spent up to now is 8.8 secs Computing kpt #: 87 total cpu time spent up to now is 8.9 secs Computing kpt #: 88 total cpu time spent up to now is 9.0 secs Computing kpt #: 89 total cpu time spent up to now is 9.1 secs Computing kpt #: 90 total cpu time spent up to now is 9.2 secs Computing kpt #: 91 total cpu time spent up to now is 9.3 secs Computing kpt #: 92 total cpu time spent up to now is 9.3 secs Computing kpt #: 93 total cpu time spent up to now is 9.4 secs Computing kpt #: 94 total cpu time spent up to now is 9.5 secs Computing kpt #: 95 total cpu time spent up to now is 9.6 secs Computing kpt #: 96 total cpu time spent up to now is 9.7 secs Computing kpt #: 97 total cpu time spent up to now is 9.7 secs Computing kpt #: 98 total cpu time spent up to now is 9.8 secs Computing kpt #: 99 total cpu time spent up to now is 9.9 secs Computing kpt #: 100 total cpu time spent up to now is 10.0 secs Computing kpt #: 101 total cpu time spent up to now is 10.1 secs Computing kpt #: 102 total cpu time spent up to now is 10.2 secs Computing kpt #: 103 total cpu time spent up to now is 10.2 secs Computing kpt #: 104 total cpu time spent up to now is 10.3 secs Computing kpt #: 105 total cpu time spent up to now is 10.4 secs Computing kpt #: 106 total cpu time spent up to now is 10.5 secs Computing kpt #: 107 total cpu time spent up to now is 10.6 secs Computing kpt #: 108 total cpu time spent up to now is 10.7 secs Computing kpt #: 109 total cpu time spent up to now is 10.8 secs Computing kpt #: 110 total cpu time spent up to now is 10.9 secs Computing kpt #: 111 total cpu time spent up to now is 11.0 secs Computing kpt #: 112 total cpu time spent up to now is 11.1 secs Computing kpt #: 113 total cpu time spent up to now is 11.2 secs Computing kpt #: 114 total cpu time spent up to now is 11.3 secs Computing kpt #: 115 total cpu time spent up to now is 11.4 secs Computing kpt #: 116 total cpu time spent up to now is 11.5 secs Computing kpt #: 117 total cpu time spent up to now is 11.6 secs Computing kpt #: 118 total cpu time spent up to now is 11.7 secs Computing kpt #: 119 total cpu time spent up to now is 11.8 secs Computing kpt #: 120 total cpu time spent up to now is 11.9 secs Computing kpt #: 121 total cpu time spent up to now is 12.0 secs Computing kpt #: 122 total cpu time spent up to now is 12.1 secs Computing kpt #: 123 total cpu time spent up to now is 12.2 secs Computing kpt #: 124 total cpu time spent up to now is 12.3 secs Computing kpt #: 125 total cpu time spent up to now is 12.4 secs Computing kpt #: 126 total cpu time spent up to now is 12.5 secs Computing kpt #: 127 total cpu time spent up to now is 12.6 secs Computing kpt #: 128 total cpu time spent up to now is 12.6 secs Computing kpt #: 129 total cpu time spent up to now is 12.7 secs Computing kpt #: 130 total cpu time spent up to now is 12.8 secs Computing kpt #: 131 total cpu time spent up to now is 12.9 secs Computing kpt #: 132 total cpu time spent up to now is 13.0 secs Computing kpt #: 133 total cpu time spent up to now is 13.1 secs Computing kpt #: 134 total cpu time spent up to now is 13.2 secs Computing kpt #: 135 total cpu time spent up to now is 13.3 secs Computing kpt #: 136 total cpu time spent up to now is 13.3 secs Computing kpt #: 137 total cpu time spent up to now is 13.4 secs Computing kpt #: 138 total cpu time spent up to now is 13.5 secs Computing kpt #: 139 total cpu time spent up to now is 13.6 secs Computing kpt #: 140 total cpu time spent up to now is 13.7 secs Computing kpt #: 141 total cpu time spent up to now is 13.8 secs Computing kpt #: 142 total cpu time spent up to now is 13.8 secs Computing kpt #: 143 total cpu time spent up to now is 13.9 secs Computing kpt #: 144 total cpu time spent up to now is 14.0 secs Computing kpt #: 145 total cpu time spent up to now is 14.1 secs Computing kpt #: 146 total cpu time spent up to now is 14.2 secs Computing kpt #: 147 total cpu time spent up to now is 14.3 secs Computing kpt #: 148 total cpu time spent up to now is 14.3 secs Computing kpt #: 149 total cpu time spent up to now is 14.4 secs Computing kpt #: 150 total cpu time spent up to now is 14.5 secs Computing kpt #: 151 total cpu time spent up to now is 14.6 secs Computing kpt #: 152 total cpu time spent up to now is 14.7 secs Computing kpt #: 153 total cpu time spent up to now is 14.8 secs Computing kpt #: 154 total cpu time spent up to now is 14.9 secs Computing kpt #: 155 total cpu time spent up to now is 15.0 secs Computing kpt #: 156 total cpu time spent up to now is 15.0 secs Computing kpt #: 157 total cpu time spent up to now is 15.1 secs Computing kpt #: 158 total cpu time spent up to now is 15.2 secs Computing kpt #: 159 total cpu time spent up to now is 15.3 secs Computing kpt #: 160 total cpu time spent up to now is 15.4 secs Computing kpt #: 161 total cpu time spent up to now is 15.5 secs Computing kpt #: 162 total cpu time spent up to now is 15.6 secs Computing kpt #: 163 total cpu time spent up to now is 15.7 secs Computing kpt #: 164 total cpu time spent up to now is 15.8 secs Computing kpt #: 165 total cpu time spent up to now is 15.9 secs Computing kpt #: 166 total cpu time spent up to now is 16.0 secs Computing kpt #: 167 total cpu time spent up to now is 16.1 secs Computing kpt #: 168 total cpu time spent up to now is 16.1 secs Computing kpt #: 169 total cpu time spent up to now is 16.2 secs Computing kpt #: 170 total cpu time spent up to now is 16.3 secs Computing kpt #: 171 total cpu time spent up to now is 16.4 secs Computing kpt #: 172 total cpu time spent up to now is 16.5 secs Computing kpt #: 173 total cpu time spent up to now is 16.6 secs Computing kpt #: 174 total cpu time spent up to now is 16.7 secs Computing kpt #: 175 total cpu time spent up to now is 16.8 secs Computing kpt #: 176 total cpu time spent up to now is 16.9 secs Computing kpt #: 177 total cpu time spent up to now is 17.0 secs Computing kpt #: 178 total cpu time spent up to now is 17.1 secs Computing kpt #: 179 total cpu time spent up to now is 17.2 secs Computing kpt #: 180 total cpu time spent up to now is 17.3 secs Computing kpt #: 181 total cpu time spent up to now is 17.4 secs Computing kpt #: 182 total cpu time spent up to now is 17.5 secs Computing kpt #: 183 total cpu time spent up to now is 17.6 secs Computing kpt #: 184 total cpu time spent up to now is 17.7 secs Computing kpt #: 185 total cpu time spent up to now is 17.8 secs Computing kpt #: 186 total cpu time spent up to now is 17.9 secs Computing kpt #: 187 total cpu time spent up to now is 18.1 secs Computing kpt #: 188 total cpu time spent up to now is 18.2 secs Computing kpt #: 189 total cpu time spent up to now is 18.3 secs Computing kpt #: 190 total cpu time spent up to now is 18.4 secs Computing kpt #: 191 total cpu time spent up to now is 18.6 secs Computing kpt #: 192 total cpu time spent up to now is 18.7 secs Computing kpt #: 193 total cpu time spent up to now is 18.8 secs Computing kpt #: 194 total cpu time spent up to now is 18.9 secs Computing kpt #: 195 total cpu time spent up to now is 18.9 secs Computing kpt #: 196 total cpu time spent up to now is 19.0 secs Computing kpt #: 197 total cpu time spent up to now is 19.1 secs Computing kpt #: 198 total cpu time spent up to now is 19.2 secs Computing kpt #: 199 total cpu time spent up to now is 19.3 secs Computing kpt #: 200 total cpu time spent up to now is 19.4 secs Computing kpt #: 201 total cpu time spent up to now is 19.5 secs Computing kpt #: 202 total cpu time spent up to now is 19.7 secs Computing kpt #: 203 total cpu time spent up to now is 19.8 secs Computing kpt #: 204 total cpu time spent up to now is 19.9 secs Computing kpt #: 205 total cpu time spent up to now is 20.0 secs Computing kpt #: 206 total cpu time spent up to now is 20.1 secs Computing kpt #: 207 total cpu time spent up to now is 20.2 secs Computing kpt #: 208 total cpu time spent up to now is 20.3 secs Computing kpt #: 209 total cpu time spent up to now is 20.4 secs Computing kpt #: 210 total cpu time spent up to now is 20.5 secs Computing kpt #: 211 total cpu time spent up to now is 20.6 secs Computing kpt #: 212 total cpu time spent up to now is 20.6 secs Computing kpt #: 213 total cpu time spent up to now is 20.7 secs Computing kpt #: 214 total cpu time spent up to now is 20.8 secs Computing kpt #: 215 total cpu time spent up to now is 20.9 secs Computing kpt #: 216 total cpu time spent up to now is 21.0 secs Computing kpt #: 217 total cpu time spent up to now is 21.1 secs Computing kpt #: 218 total cpu time spent up to now is 21.2 secs Computing kpt #: 219 total cpu time spent up to now is 21.3 secs Computing kpt #: 220 total cpu time spent up to now is 21.4 secs Computing kpt #: 221 total cpu time spent up to now is 21.5 secs Computing kpt #: 222 total cpu time spent up to now is 21.6 secs Computing kpt #: 223 total cpu time spent up to now is 21.7 secs Computing kpt #: 224 total cpu time spent up to now is 21.8 secs Computing kpt #: 225 total cpu time spent up to now is 21.9 secs Computing kpt #: 226 total cpu time spent up to now is 22.0 secs Computing kpt #: 227 total cpu time spent up to now is 22.1 secs Computing kpt #: 228 total cpu time spent up to now is 22.2 secs Computing kpt #: 229 total cpu time spent up to now is 22.3 secs Computing kpt #: 230 total cpu time spent up 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Computing kpt #: 246 total cpu time spent up to now is 24.2 secs Computing kpt #: 247 total cpu time spent up to now is 24.6 secs Computing kpt #: 248 total cpu time spent up to now is 24.7 secs Computing kpt #: 249 total cpu time spent up to now is 24.8 secs Computing kpt #: 250 total cpu time spent up to now is 24.9 secs Computing kpt #: 251 total cpu time spent up to now is 25.0 secs Computing kpt #: 252 total cpu time spent up to now is 25.1 secs Computing kpt #: 253 total cpu time spent up to now is 25.1 secs Computing kpt #: 254 total cpu time spent up to now is 25.2 secs Computing kpt #: 255 total cpu time spent up to now is 25.3 secs Computing kpt #: 256 total cpu time spent up to now is 25.4 secs Computing kpt #: 257 total cpu time spent up to now is 25.5 secs Computing kpt #: 258 total cpu time spent up to now is 25.6 secs Computing kpt #: 259 total cpu time spent up to now is 25.7 secs Computing kpt #: 260 total cpu time spent up to now is 25.7 secs Computing kpt #: 261 total cpu time spent up to now is 25.8 secs Computing kpt #: 262 total cpu time spent up to now is 25.9 secs Computing kpt #: 263 total cpu time spent up to now is 26.0 secs Computing kpt #: 264 total cpu time spent up to now is 26.1 secs Computing kpt #: 265 total cpu time spent up to now is 26.2 secs Computing kpt #: 266 total cpu time spent up to now is 26.3 secs Computing kpt #: 267 total cpu time spent up to now is 26.4 secs Computing kpt #: 268 total cpu time spent up to now is 26.5 secs Computing kpt #: 269 total cpu time spent up to now is 26.5 secs Computing kpt #: 270 total cpu time spent up to now is 26.6 secs Computing kpt #: 271 total cpu time spent up to now is 26.7 secs Computing kpt #: 272 total cpu time spent up to now is 26.8 secs Computing kpt #: 273 total cpu time spent up to now is 26.9 secs Computing kpt #: 274 total cpu time spent up to now is 27.0 secs Computing kpt #: 275 total cpu time spent up to now is 27.1 secs Computing kpt #: 276 total cpu time spent up to now is 27.2 secs Computing kpt #: 277 total cpu time spent up to now is 27.4 secs Computing kpt #: 278 total cpu time spent up to now is 27.5 secs Computing kpt #: 279 total cpu time spent up to now is 27.6 secs Computing kpt #: 280 total cpu time spent up to now is 27.7 secs Computing kpt #: 281 total cpu time spent up to now is 27.8 secs Computing kpt #: 282 total cpu time spent up to now is 27.9 secs Computing kpt #: 283 total cpu time spent up to now is 28.0 secs Computing kpt #: 284 total cpu time spent up to now is 28.1 secs Computing kpt #: 285 total cpu time spent up to now is 28.2 secs Computing kpt #: 286 total cpu time spent up to now is 28.3 secs Computing kpt #: 287 total cpu time spent up to now is 28.4 secs Computing kpt #: 288 total cpu time spent up to now is 28.4 secs Computing kpt #: 289 total cpu time spent up to now is 28.5 secs Computing kpt #: 290 total cpu time spent up to now is 28.6 secs Computing kpt #: 291 total cpu time spent up to now is 28.7 secs Computing kpt #: 292 total cpu time spent up to now is 28.8 secs Computing kpt #: 293 total cpu time spent up to now is 28.9 secs Computing kpt #: 294 total cpu time spent up to now is 29.0 secs Computing kpt #: 295 total cpu time spent up to now is 29.1 secs Computing kpt #: 296 total cpu time spent up to now is 29.2 secs Computing kpt #: 297 total cpu time spent up to now is 29.2 secs Computing kpt #: 298 total cpu time spent up to now is 29.3 secs Computing kpt #: 299 total cpu time spent up to now is 29.4 secs Computing kpt #: 300 total cpu time spent up to now is 29.5 secs Computing kpt #: 301 total cpu time spent up to now is 29.6 secs Computing kpt #: 302 total cpu time spent up to now is 29.6 secs Computing kpt #: 303 total cpu time spent up to now is 29.7 secs Computing kpt #: 304 total cpu time spent up to now is 29.8 secs Computing kpt #: 305 total cpu time spent up to now is 29.9 secs Computing kpt #: 306 total cpu time spent up to now is 29.9 secs Computing kpt #: 307 total cpu time spent up to now is 30.0 secs Computing kpt #: 308 total cpu time spent up to now is 30.1 secs Computing kpt #: 309 total cpu time spent up to now is 30.2 secs Computing kpt #: 310 total cpu time spent up to now is 30.3 secs Computing kpt #: 311 total cpu time spent up to now is 30.4 secs Computing kpt #: 312 total cpu time spent up to now is 30.4 secs Computing kpt #: 313 total cpu time spent up to now is 30.5 secs Computing kpt #: 314 total cpu time spent up to now is 30.6 secs Computing kpt #: 315 total cpu time spent up to now is 30.7 secs Computing kpt #: 316 total cpu time spent up to now is 30.8 secs Computing kpt #: 317 total cpu time spent up to now is 30.9 secs Computing kpt #: 318 total cpu time spent up to now is 30.9 secs Computing kpt #: 319 total cpu time spent up to now is 31.0 secs Computing kpt #: 320 total cpu time spent up to now is 31.1 secs Computing kpt #: 321 total cpu time spent up to now is 31.2 secs Computing kpt #: 322 total cpu time spent up to now is 31.3 secs Computing kpt #: 323 total cpu time spent up to now is 31.3 secs Computing kpt #: 324 total cpu time spent up to now is 31.4 secs Computing kpt #: 325 total cpu time spent up to now is 31.5 secs Computing kpt #: 326 total cpu time spent up to now is 31.6 secs Computing kpt #: 327 total cpu time spent up to now is 31.7 secs Computing kpt #: 328 total cpu time spent up to now is 31.8 secs Computing kpt #: 329 total cpu time spent up to now is 31.8 secs Computing kpt #: 330 total cpu time spent up to now is 31.9 secs Computing kpt #: 331 total cpu time spent up to now is 32.0 secs Computing kpt #: 332 total cpu time spent up to now is 32.1 secs Computing kpt #: 333 total cpu time spent up to now is 32.2 secs Computing kpt #: 334 total cpu time spent up to now is 32.3 secs Computing kpt #: 335 total cpu time spent up to now is 32.4 secs Computing kpt #: 336 total cpu time spent up to now is 32.4 secs Computing kpt #: 337 total cpu time spent up to now is 32.5 secs Computing kpt #: 338 total cpu time spent up to now is 32.6 secs Computing kpt #: 339 total cpu time spent up to now is 32.7 secs Computing kpt #: 340 total cpu time spent up to now is 32.8 secs Computing kpt #: 341 total cpu time spent up to now is 32.9 secs Computing kpt #: 342 total cpu time spent up to now is 33.0 secs Computing kpt #: 343 total cpu time spent up to now is 33.1 secs Computing kpt #: 344 total cpu time spent up to now is 33.3 secs Computing kpt #: 345 total cpu time spent up to now is 33.3 secs Computing kpt #: 346 total cpu time spent up to now is 33.4 secs Computing kpt #: 347 total cpu time spent up to now is 33.6 secs Computing kpt #: 348 total cpu time spent up to now is 33.7 secs Computing kpt #: 349 total cpu time spent up to now is 33.9 secs Computing kpt #: 350 total cpu time spent up to now is 34.0 secs Computing kpt #: 351 total cpu time spent up to now is 34.1 secs Computing kpt #: 352 total cpu time spent up to now is 34.2 secs Computing kpt #: 353 total cpu time spent up to now is 34.3 secs Computing kpt #: 354 total cpu time spent up to now is 34.3 secs Computing kpt #: 355 total cpu time spent up to now is 34.4 secs Computing kpt #: 356 total cpu time spent up to now is 34.5 secs Computing kpt #: 357 total cpu time spent up to now is 34.6 secs Computing kpt #: 358 total cpu time spent up to now is 34.7 secs Computing kpt #: 359 total cpu time spent up to now is 34.8 secs Computing kpt #: 360 total cpu time spent up to now is 34.9 secs Computing kpt #: 361 total cpu time spent up to now is 34.9 secs Computing kpt #: 362 total cpu time spent up to now is 35.0 secs Computing kpt #: 363 total cpu time spent up to now is 35.1 secs Computing kpt #: 364 total cpu time spent up to now is 35.2 secs Computing kpt #: 365 total cpu time spent up to now is 35.3 secs Computing kpt #: 366 total cpu time spent up to now is 35.4 secs Computing kpt #: 367 total cpu time spent up to now is 35.5 secs Computing kpt #: 368 total cpu time spent up to now is 35.5 secs Computing kpt #: 369 total cpu time spent up to now is 35.6 secs Computing kpt #: 370 total cpu time spent up to now is 35.7 secs Computing kpt #: 371 total cpu time spent up to now is 35.8 secs Computing kpt #: 372 total cpu time spent up to now is 35.9 secs Computing kpt #: 373 total cpu time spent up to now is 36.0 secs Computing kpt #: 374 total cpu time spent up to now is 36.1 secs Computing kpt #: 375 total cpu time spent up to now is 36.2 secs Computing kpt #: 376 total cpu time spent up to now is 36.3 secs Computing kpt #: 377 total cpu time spent up to now is 36.4 secs Computing kpt #: 378 total cpu time spent up to now is 36.5 secs Computing kpt #: 379 total cpu time spent up to now is 36.6 secs Computing kpt #: 380 total cpu time spent up to now is 36.7 secs Computing kpt #: 381 total cpu time spent up to now is 36.8 secs Computing kpt #: 382 total cpu time spent up to now is 36.9 secs Computing kpt #: 383 total cpu time spent up to now is 37.0 secs Computing kpt #: 384 total cpu time spent up to now is 37.1 secs Computing kpt #: 385 total cpu time spent up to now is 37.2 secs Computing kpt #: 386 total cpu time spent up to now is 37.3 secs Computing kpt #: 387 total cpu time spent up to now is 37.4 secs Computing kpt #: 388 total cpu time spent up to now is 37.5 secs Computing kpt #: 389 total cpu time spent up to now is 37.5 secs Computing kpt #: 390 total cpu time spent up to now is 37.6 secs Computing kpt #: 391 total cpu time spent up to now is 37.7 secs Computing kpt #: 392 total cpu time spent up to now is 37.8 secs Computing kpt #: 393 total cpu time spent up to now is 37.9 secs Computing kpt #: 394 total cpu time spent up to now is 37.9 secs Computing kpt #: 395 total cpu time spent up to now is 38.0 secs Computing kpt #: 396 total cpu time spent up to now is 38.1 secs Computing kpt #: 397 total cpu time spent up to now is 38.1 secs Computing kpt #: 398 total cpu time spent up to now is 38.2 secs Computing kpt #: 399 total cpu time spent up to now is 38.3 secs Computing kpt #: 400 total cpu time spent up to now is 38.4 secs Computing kpt #: 401 total cpu time spent up to now is 38.4 secs Computing kpt #: 402 total cpu time spent up to now is 38.5 secs Computing kpt #: 403 total cpu time spent up to now is 38.6 secs Computing kpt #: 404 total cpu time spent up to now is 38.6 secs Computing kpt #: 405 total cpu time spent up to now is 38.7 secs Computing kpt #: 406 total cpu time spent up to now is 38.8 secs Computing kpt #: 407 total cpu time spent up to now is 38.8 secs ethr = 8.33E-08, avg # of iterations = 19.8 total cpu time spent up to now is 38.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -14.3382 -14.3382 -8.0730 -8.0730 0.6726 0.6726 0.7222 0.7222 0.7222 0.7222 4.2729 4.2729 4.3735 4.3735 4.3735 4.3735 13.2461 13.2461 13.5180 13.5184 k = 0.0081-0.0047 0.0066 ( 1243 PWs) bands (ev): -14.3378 -14.3378 -8.0735 -8.0735 0.6727 0.6727 0.7214 0.7214 0.7234 0.7234 4.2711 4.2711 4.3700 4.3700 4.3736 4.3736 13.2495 13.2495 13.5138 13.5138 k = 0.0161-0.0093 0.0132 ( 1243 PWs) bands (ev): -14.3364 -14.3364 -8.0752 -8.0752 0.6727 0.6727 0.7189 0.7189 0.7275 0.7275 4.2649 4.2649 4.3603 4.3603 4.3739 4.3739 13.2597 13.2597 13.5007 13.5007 k = 0.0242-0.0140 0.0198 ( 1243 PWs) bands (ev): -14.3341 -14.3341 -8.0781 -8.0781 0.6716 0.6716 0.7149 0.7149 0.7355 0.7355 4.2514 4.2514 4.3473 4.3473 4.3743 4.3743 13.2764 13.2764 13.4791 13.4791 k = 0.0323-0.0186 0.0263 ( 1243 PWs) bands (ev): -14.3308 -14.3308 -8.0820 -8.0820 0.6685 0.6685 0.7092 0.7092 0.7481 0.7481 4.2268 4.2268 4.3354 4.3354 4.3750 4.3750 13.2995 13.2995 13.4493 13.4493 k = 0.0403-0.0233 0.0329 ( 1243 PWs) bands (ev): -14.3267 -14.3267 -8.0870 -8.0870 0.6631 0.6631 0.7019 0.7019 0.7657 0.7657 4.1885 4.1885 4.3273 4.3273 4.3758 4.3758 13.3286 13.3286 13.4118 13.4118 k = 0.0484-0.0279 0.0395 ( 1243 PWs) bands (ev): -14.3216 -14.3216 -8.0930 -8.0930 0.6557 0.6557 0.6931 0.6931 0.7879 0.7879 4.1372 4.1372 4.3227 4.3227 4.3768 4.3768 13.3634 13.3634 13.3671 13.3671 k = 0.0565-0.0326 0.0461 ( 1243 PWs) bands (ev): -14.3157 -14.3157 -8.0999 -8.0999 0.6462 0.6462 0.6827 0.6827 0.8145 0.8145 4.0747 4.0747 4.3206 4.3206 4.3781 4.3781 13.3158 13.3158 13.4034 13.4034 k = 0.0645-0.0372 0.0527 ( 1243 PWs) bands (ev): -14.3089 -14.3089 -8.1078 -8.1078 0.6350 0.6350 0.6708 0.6708 0.8454 0.8454 4.0023 4.0023 4.3199 4.3199 4.3796 4.3796 13.2586 13.2586 13.4481 13.4481 k = 0.0726-0.0419 0.0593 ( 1251 PWs) bands (ev): -14.3012 -14.3012 -8.1165 -8.1165 0.6222 0.6222 0.6575 0.6575 0.8801 0.8801 3.9213 3.9213 4.3203 4.3203 4.3814 4.3814 13.1960 13.1960 13.4969 13.4969 k = 0.0806-0.0466 0.0658 ( 1251 PWs) bands (ev): -14.2927 -14.2927 -8.1260 -8.1260 0.6078 0.6078 0.6427 0.6427 0.9184 0.9184 3.8326 3.8326 4.3214 4.3214 4.3834 4.3834 13.1288 13.1288 13.5495 13.5495 k = 0.0887-0.0512 0.0724 ( 1251 PWs) bands (ev): -14.2834 -14.2834 -8.1361 -8.1361 0.5919 0.5919 0.6266 0.6266 0.9601 0.9601 3.7371 3.7371 4.3231 4.3231 4.3858 4.3858 13.0576 13.0576 13.6052 13.6052 k = 0.0968-0.0559 0.0790 ( 1255 PWs) bands (ev): -14.2733 -14.2733 -8.1469 -8.1469 0.5747 0.5747 0.6092 0.6092 1.0049 1.0049 3.6358 3.6358 4.3254 4.3254 4.3884 4.3884 12.9829 12.9829 13.6637 13.6637 k = 0.1048-0.0605 0.0856 ( 1255 PWs) bands (ev): -14.2624 -14.2624 -8.1582 -8.1582 0.5562 0.5562 0.5905 0.5905 1.0522 1.0522 3.5293 3.5293 4.3281 4.3281 4.3914 4.3914 12.9053 12.9053 13.7244 13.7244 k = 0.1129-0.0652 0.0922 ( 1259 PWs) bands (ev): -14.2508 -14.2508 -8.1698 -8.1698 0.5364 0.5364 0.5706 0.5706 1.1017 1.1017 3.4188 3.4188 4.3312 4.3312 4.3948 4.3948 12.8253 12.8253 13.7869 13.7869 k = 0.1210-0.0698 0.0988 ( 1259 PWs) bands (ev): -14.2385 -14.2385 -8.1818 -8.1818 0.5155 0.5155 0.5496 0.5496 1.1528 1.1528 3.3053 3.3053 4.3349 4.3349 4.3985 4.3985 12.7434 12.7434 13.8508 13.8508 k = 0.1290-0.0745 0.1054 ( 1259 PWs) bands (ev): -14.2256 -14.2256 -8.1940 -8.1940 0.4936 0.4936 0.5276 0.5276 1.2047 1.2047 3.1899 3.1899 4.3389 4.3389 4.4026 4.4026 12.6600 12.6600 13.9158 13.9158 k = 0.1371-0.0792 0.1119 ( 1267 PWs) bands (ev): -14.2120 -14.2120 -8.2064 -8.2064 0.4706 0.4706 0.5045 0.5045 1.2562 1.2562 3.0742 3.0742 4.3434 4.3434 4.4071 4.4071 12.5756 12.5756 13.9817 13.9817 k = 0.1452-0.0838 0.1185 ( 1267 PWs) bands (ev): -14.1978 -14.1978 -8.2187 -8.2187 0.4467 0.4467 0.4806 0.4806 1.3060 1.3060 2.9598 2.9598 4.3483 4.3483 4.4120 4.4120 12.4905 12.4905 14.0480 14.0480 k = 0.1532-0.0885 0.1251 ( 1267 PWs) bands (ev): -14.1831 -14.1831 -8.2310 -8.2310 0.4219 0.4219 0.4558 0.4558 1.3521 1.3521 2.8493 2.8493 4.3537 4.3537 4.4173 4.4173 12.4049 12.4049 14.1146 14.1146 k = 0.1613-0.0931 0.1317 ( 1267 PWs) bands (ev): -14.1678 -14.1678 -8.2431 -8.2431 0.3964 0.3964 0.4303 0.4303 1.3916 1.3916 2.7456 2.7456 4.3594 4.3594 4.4230 4.4230 12.3193 12.3193 14.1813 14.1813 k = 0.1694-0.0978 0.1383 ( 1267 PWs) bands (ev): -14.1521 -14.1521 -8.2549 -8.2549 0.3703 0.3703 0.4041 0.4041 1.4206 1.4206 2.6529 2.6529 4.3657 4.3657 4.4291 4.4291 12.2339 12.2339 14.2479 14.2479 k = 0.1774-0.1024 0.1449 ( 1267 PWs) bands (ev): -14.1359 -14.1359 -8.2664 -8.2664 0.3435 0.3435 0.3773 0.3773 1.4343 1.4343 2.5764 2.5764 4.3723 4.3723 4.4356 4.4356 12.1489 12.1489 14.3141 14.3141 k = 0.1855-0.1071 0.1514 ( 1263 PWs) bands (ev): -14.1194 -14.1194 -8.2773 -8.2773 0.3162 0.3162 0.3499 0.3499 1.4274 1.4274 2.5215 2.5215 4.3793 4.3793 4.4426 4.4426 12.0645 12.0645 14.3799 14.3799 k = 0.1935-0.1117 0.1580 ( 1263 PWs) bands (ev): -14.1026 -14.1026 -8.2878 -8.2878 0.2884 0.2884 0.3222 0.3222 1.3959 1.3959 2.4923 2.4923 4.3868 4.3868 4.4499 4.4499 11.9809 11.9809 14.4449 14.4449 k = 0.2016-0.1164 0.1646 ( 1263 PWs) bands (ev): -14.0854 -14.0854 -8.2976 -8.2976 0.2603 0.2603 0.2940 0.2940 1.3392 1.3392 2.4898 2.4898 4.3946 4.3946 4.4576 4.4576 11.8983 11.8983 14.5091 14.5091 k = 0.2097-0.1211 0.1712 ( 1259 PWs) bands (ev): -14.0680 -14.0680 -8.3066 -8.3066 0.2319 0.2319 0.2657 0.2657 1.2601 1.2601 2.5112 2.5112 4.4028 4.4028 4.4657 4.4657 11.8168 11.8168 14.5722 14.5722 k = 0.2177-0.1257 0.1778 ( 1259 PWs) bands (ev): -14.0504 -14.0504 -8.3149 -8.3149 0.2034 0.2034 0.2371 0.2371 1.1632 1.1632 2.5521 2.5521 4.4113 4.4113 4.4741 4.4741 11.7366 11.7366 14.6340 14.6340 k = 0.2258-0.1304 0.1844 ( 1259 PWs) bands (ev): -14.0327 -14.0327 -8.3224 -8.3224 0.1747 0.1747 0.2084 0.2084 1.0532 1.0532 2.6077 2.6077 4.4202 4.4202 4.4828 4.4828 11.6578 11.6578 14.6943 14.6943 k = 0.2339-0.1350 0.1910 ( 1267 PWs) bands (ev): -14.0149 -14.0149 -8.3289 -8.3289 0.1459 0.1459 0.1796 0.1796 0.9341 0.9341 2.6743 2.6743 4.4293 4.4293 4.4918 4.4918 11.5805 11.5805 14.7527 14.7527 k = 0.2419-0.1397 0.1975 ( 1279 PWs) bands (ev): -13.9971 -13.9971 -8.3344 -8.3344 0.1172 0.1172 0.1509 0.1509 0.8089 0.8089 2.7490 2.7490 4.4387 4.4387 4.5011 4.5011 11.5048 11.5048 14.8090 14.8090 k = 0.2500-0.1443 0.2041 ( 1283 PWs) bands (ev): -13.9793 -13.9793 -8.3390 -8.3390 0.0886 0.0886 0.1223 0.1223 0.6797 0.6797 2.8296 2.8296 4.4484 4.4484 4.5107 4.5107 11.4309 11.4309 14.8628 14.8628 k = 0.2581-0.1490 0.2107 ( 1275 PWs) bands (ev): -13.9615 -13.9615 -8.3425 -8.3425 0.0602 0.0602 0.0938 0.0938 0.5481 0.5481 2.9147 2.9147 4.4583 4.4583 4.5204 4.5204 11.3587 11.3587 14.9139 14.9139 k = 0.2661-0.1536 0.2173 ( 1267 PWs) bands (ev): -13.9439 -13.9439 -8.3448 -8.3448 0.0320 0.0320 0.0657 0.0657 0.4153 0.4153 3.0030 3.0030 4.4684 4.4684 4.5304 4.5304 11.2884 11.2884 14.9617 14.9617 k = 0.2742-0.1583 0.2239 ( 1267 PWs) bands (ev): -13.9264 -13.9264 -8.3461 -8.3461 0.0041 0.0041 0.0378 0.0378 0.2822 0.2822 3.0937 3.0937 4.4786 4.4786 4.5405 4.5405 11.2201 11.2201 15.0060 15.0060 k = 0.2823-0.1630 0.2305 ( 1267 PWs) bands (ev): -13.9091 -13.9091 -8.3463 -8.3463 -0.0234 -0.0234 0.0104 0.0104 0.1495 0.1495 3.1861 3.1861 4.4889 4.4889 4.5507 4.5507 11.1537 11.1537 15.0464 15.0464 k = 0.2903-0.1676 0.2370 ( 1267 PWs) bands (ev): -13.8921 -13.8921 -8.3453 -8.3453 -0.0508 -0.0508 -0.0166 -0.0166 0.0180 0.0180 3.2797 3.2797 4.4993 4.4993 4.5610 4.5610 11.0894 11.0894 15.0825 15.0825 k = 0.2984-0.1723 0.2436 ( 1267 PWs) bands (ev): -13.8754 -13.8754 -8.3433 -8.3433 -0.1138 -0.1138 -0.0757 -0.0757 -0.0431 -0.0431 3.3738 3.3738 4.5097 4.5097 4.5713 4.5713 11.0272 11.0272 15.1140 15.1140 k = 0.3065-0.1769 0.2502 ( 1266 PWs) bands (ev): -13.8590 -13.8590 -8.3402 -8.3402 -0.2415 -0.2415 -0.1023 -0.1023 -0.0690 -0.0690 3.4681 3.4681 4.5202 4.5202 4.5817 4.5817 10.9672 10.9672 15.1406 15.1406 k = 0.3145-0.1816 0.2568 ( 1266 PWs) bands (ev): -13.8431 -13.8431 -8.3360 -8.3360 -0.3676 -0.3676 -0.1277 -0.1277 -0.0943 -0.0943 3.5622 3.5622 4.5306 4.5306 4.5920 4.5920 10.9093 10.9093 15.1620 15.1620 k = 0.3226-0.1862 0.2634 ( 1266 PWs) bands (ev): -13.8275 -13.8275 -8.3307 -8.3307 -0.4911 -0.4911 -0.1524 -0.1524 -0.1189 -0.1189 3.6557 3.6557 4.5409 4.5409 4.6022 4.6022 10.8537 10.8537 15.1783 15.1783 k = 0.3306-0.1909 0.2700 ( 1266 PWs) bands (ev): -13.8124 -13.8124 -8.3246 -8.3246 -0.6117 -0.6117 -0.1762 -0.1762 -0.1428 -0.1428 3.7482 3.7482 4.5511 4.5511 4.6123 4.6123 10.8004 10.8004 15.1894 15.1894 k = 0.3387-0.1956 0.2766 ( 1258 PWs) bands (ev): -13.7978 -13.7978 -8.3175 -8.3175 -0.7290 -0.7290 -0.1993 -0.1993 -0.1659 -0.1659 3.8393 3.8393 4.5612 4.5612 4.6223 4.6223 10.7493 10.7493 15.1953 15.1953 k = 0.3468-0.2002 0.2831 ( 1258 PWs) bands (ev): -13.7838 -13.7838 -8.3096 -8.3096 -0.8429 -0.8429 -0.2216 -0.2216 -0.1881 -0.1881 3.9288 3.9288 4.5711 4.5711 4.6320 4.6320 10.7006 10.7006 15.1963 15.1963 k = 0.3548-0.2049 0.2897 ( 1258 PWs) bands (ev): -13.7703 -13.7703 -8.3010 -8.3010 -0.9529 -0.9529 -0.2429 -0.2429 -0.2095 -0.2095 4.0164 4.0164 4.5807 4.5807 4.6416 4.6416 10.6543 10.6543 15.1926 15.1926 k = 0.3629-0.2095 0.2963 ( 1254 PWs) bands (ev): -13.7574 -13.7574 -8.2918 -8.2918 -1.0589 -1.0589 -0.2634 -0.2634 -0.2299 -0.2299 4.1015 4.1015 4.5901 4.5901 4.6508 4.6508 10.6103 10.6103 15.1847 15.1847 k = 0.3710-0.2142 0.3029 ( 1254 PWs) bands (ev): -13.7452 -13.7452 -8.2820 -8.2820 -1.1606 -1.1606 -0.2828 -0.2828 -0.2494 -0.2494 4.1840 4.1840 4.5992 4.5992 4.6598 4.6598 10.5688 10.5688 15.1731 15.1731 k = 0.3790-0.2188 0.3095 ( 1250 PWs) bands (ev): -13.7336 -13.7336 -8.2719 -8.2719 -1.2577 -1.2577 -0.3013 -0.3013 -0.2679 -0.2679 4.2636 4.2636 4.6081 4.6081 4.6684 4.6684 10.5297 10.5297 15.1582 15.1582 k = 0.3871-0.2235 0.3161 ( 1250 PWs) bands (ev): -13.7226 -13.7226 -8.2614 -8.2614 -1.3499 -1.3499 -0.3188 -0.3188 -0.2853 -0.2853 4.3398 4.3398 4.6166 4.6166 4.6766 4.6766 10.4930 10.4930 15.1406 15.1406 k = 0.3952-0.2281 0.3226 ( 1250 PWs) bands (ev): -13.7123 -13.7123 -8.2508 -8.2508 -1.4371 -1.4371 -0.3351 -0.3351 -0.3017 -0.3017 4.4122 4.4122 4.6248 4.6248 4.6845 4.6845 10.4588 10.4588 15.1210 15.1210 k = 0.4032-0.2328 0.3292 ( 1254 PWs) bands (ev): -13.7028 -13.7028 -8.2403 -8.2403 -1.5190 -1.5190 -0.3504 -0.3504 -0.3170 -0.3170 4.4805 4.4805 4.6328 4.6328 4.6919 4.6919 10.4271 10.4271 15.0999 15.0999 k = 0.4113-0.2375 0.3358 ( 1254 PWs) bands (ev): -13.6939 -13.6939 -8.2298 -8.2298 -1.5954 -1.5954 -0.3646 -0.3646 -0.3312 -0.3312 4.5439 4.5439 4.6411 4.6411 4.6988 4.6988 10.3978 10.3978 15.0779 15.0779 k = 0.4194-0.2421 0.3424 ( 1254 PWs) bands (ev): -13.6858 -13.6858 -8.2197 -8.2197 -1.6660 -1.6660 -0.3776 -0.3776 -0.3442 -0.3442 4.6002 4.6002 4.6515 4.6515 4.7052 4.7052 10.3711 10.3711 15.0556 15.0556 k = 0.4274-0.2468 0.3490 ( 1254 PWs) bands (ev): -13.6785 -13.6785 -8.2099 -8.2099 -1.7305 -1.7305 -0.3894 -0.3894 -0.3560 -0.3560 4.6374 4.6374 4.6757 4.6757 4.7111 4.7111 10.3468 10.3468 15.0336 15.0336 k = 0.4355-0.2514 0.3556 ( 1254 PWs) bands (ev): -13.6718 -13.6718 -8.2008 -8.2008 -1.7890 -1.7890 -0.4001 -0.4001 -0.3667 -0.3667 4.6502 4.6502 4.7164 4.7164 4.7186 4.7186 10.3252 10.3252 15.0125 15.0125 k = 0.4435-0.2561 0.3622 ( 1262 PWs) bands (ev): -13.6660 -13.6660 -8.1923 -8.1923 -1.8410 -1.8410 -0.4095 -0.4095 -0.3761 -0.3761 4.6569 4.6569 4.7212 4.7212 4.7618 4.7618 10.3060 10.3060 14.9925 14.9925 k = 0.4516-0.2607 0.3687 ( 1262 PWs) bands (ev): -13.6609 -13.6609 -8.1847 -8.1847 -1.8865 -1.8865 -0.4177 -0.4177 -0.3844 -0.3844 4.6619 4.6619 4.7253 4.7253 4.8006 4.8006 10.2894 10.2894 14.9744 14.9744 k = 0.4597-0.2654 0.3753 ( 1242 PWs) bands (ev): -13.6566 -13.6566 -8.1780 -8.1780 -1.9252 -1.9252 -0.4247 -0.4247 -0.3913 -0.3913 4.6659 4.6659 4.7289 4.7289 4.8341 4.8341 10.2753 10.2753 14.9583 14.9583 k = 0.4677-0.2701 0.3819 ( 1242 PWs) bands (ev): -13.6530 -13.6530 -8.1724 -8.1724 -1.9572 -1.9572 -0.4304 -0.4304 -0.3970 -0.3970 4.6691 4.6691 4.7319 4.7319 4.8619 4.8619 10.2638 10.2638 14.9447 14.9447 k = 0.4758-0.2747 0.3885 ( 1242 PWs) bands (ev): -13.6503 -13.6503 -8.1679 -8.1679 -1.9821 -1.9821 -0.4349 -0.4349 -0.4015 -0.4015 4.6716 4.6716 4.7342 4.7342 4.8836 4.8836 10.2548 10.2548 14.9338 14.9338 k = 0.4839-0.2794 0.3951 ( 1238 PWs) bands (ev): -13.6483 -13.6483 -8.1647 -8.1647 -2.0000 -2.0000 -0.4381 -0.4381 -0.4047 -0.4047 4.6733 4.6733 4.7358 4.7358 4.8993 4.8993 10.2484 10.2484 14.9259 14.9259 k = 0.4919-0.2840 0.4017 ( 1234 PWs) bands (ev): -13.6471 -13.6471 -8.1627 -8.1627 -2.0108 -2.0108 -0.4400 -0.4400 -0.4066 -0.4066 4.6744 4.6744 4.7368 4.7368 4.9088 4.9088 10.2445 10.2445 14.9211 14.9211 k = 0.5000-0.2887 0.4082 ( 1234 PWs) bands (ev): -13.6467 -13.6467 -8.1621 -8.1621 -2.0143 -2.0143 -0.4406 -0.4406 -0.4073 -0.4073 4.6747 4.6747 4.7371 4.7371 4.9120 4.9120 10.2433 10.2433 14.9195 14.9195 k = 0.5000-0.2887 0.4082 ( 1234 PWs) bands (ev): -13.6467 -13.6467 -8.1621 -8.1621 -2.0143 -2.0143 -0.4406 -0.4406 -0.4073 -0.4073 4.6747 4.6747 4.7371 4.7371 4.9120 4.9120 10.2433 10.2433 14.9195 14.9195 k = 0.5000-0.2794 0.4148 ( 1234 PWs) bands (ev): -13.6466 -13.6466 -8.1627 -8.1627 -2.0135 -2.0135 -0.4400 -0.4400 -0.4063 -0.4063 4.6726 4.6726 4.7351 4.7351 4.9117 4.9117 10.2472 10.2472 14.9220 14.9220 k = 0.5000-0.2701 0.4214 ( 1238 PWs) bands (ev): -13.6463 -13.6463 -8.1645 -8.1645 -2.0111 -2.0111 -0.4395 -0.4395 -0.4022 -0.4022 4.6655 4.6655 4.7298 4.7298 4.9110 4.9110 10.2588 10.2588 14.9297 14.9297 k = 0.5000-0.2607 0.4280 ( 1240 PWs) bands (ev): -13.6459 -13.6459 -8.1676 -8.1676 -2.0069 -2.0069 -0.4420 -0.4420 -0.3919 -0.3919 4.6516 4.6516 4.7232 4.7232 4.9098 4.9098 10.2782 10.2782 14.9422 14.9422 k = 0.5000-0.2514 0.4346 ( 1240 PWs) bands (ev): -13.6452 -13.6452 -8.1718 -8.1718 -2.0012 -2.0012 -0.4486 -0.4486 -0.3744 -0.3744 4.6290 4.6290 4.7174 4.7174 4.9081 4.9081 10.3052 10.3052 14.9596 14.9596 k = 0.5000-0.2421 0.4412 ( 1244 PWs) bands (ev): -13.6443 -13.6443 -8.1771 -8.1771 -1.9938 -1.9938 -0.4588 -0.4588 -0.3503 -0.3503 4.5970 4.5970 4.7130 4.7130 4.9060 4.9060 10.3399 10.3399 14.9816 14.9816 k = 0.5000-0.2328 0.4478 ( 1244 PWs) bands (ev): -13.6433 -13.6433 -8.1834 -8.1834 -1.9848 -1.9848 -0.4719 -0.4719 -0.3201 -0.3201 4.5563 4.5563 4.7099 4.7099 4.9035 4.9035 10.3820 10.3820 15.0079 15.0079 k = 0.5000-0.2235 0.4543 ( 1252 PWs) bands (ev): -13.6421 -13.6421 -8.1908 -8.1908 -1.9742 -1.9742 -0.4878 -0.4878 -0.2843 -0.2843 4.5076 4.5076 4.7075 4.7075 4.9005 4.9005 10.4315 10.4315 15.0382 15.0382 k = 0.5000-0.2142 0.4609 ( 1252 PWs) bands (ev): -13.6407 -13.6407 -8.1990 -8.1990 -1.9620 -1.9620 -0.5061 -0.5061 -0.2430 -0.2430 4.4514 4.4514 4.7057 4.7057 4.8972 4.8972 10.4882 10.4882 15.0721 15.0721 k = 0.5000-0.2049 0.4675 ( 1252 PWs) bands (ev): -13.6392 -13.6392 -8.2080 -8.2080 -1.9482 -1.9482 -0.5268 -0.5268 -0.1964 -0.1964 4.3884 4.3884 4.7043 4.7043 4.8934 4.8934 10.5520 10.5520 15.1092 15.1092 k = 0.5000-0.1956 0.4741 ( 1256 PWs) bands (ev): -13.6376 -13.6376 -8.2178 -8.2178 -1.9328 -1.9328 -0.5496 -0.5496 -0.1449 -0.1449 4.3189 4.3189 4.7032 4.7032 4.8893 4.8893 10.6228 10.6228 15.1490 15.1490 k = 0.5000-0.1862 0.4807 ( 1250 PWs) bands (ev): -13.6359 -13.6359 -8.2281 -8.2281 -1.9159 -1.9159 -0.5744 -0.5744 -0.0884 -0.0884 4.2436 4.2436 4.7023 4.7023 4.8848 4.8848 10.7002 10.7002 15.1912 15.1912 k = 0.5000-0.1769 0.4873 ( 1250 PWs) bands (ev): -13.6341 -13.6341 -8.2389 -8.2389 -1.8975 -1.8975 -0.6012 -0.6012 -0.0273 -0.0273 4.1627 4.1627 4.7017 4.7017 4.8800 4.8800 10.7843 10.7843 15.2351 15.2351 k = 0.5000-0.1676 0.4938 ( 1250 PWs) bands (ev): -13.6322 -13.6322 -8.2501 -8.2501 -1.8776 -1.8776 -0.6298 -0.6298 0.0383 0.0383 4.0768 4.0768 4.7014 4.7014 4.8748 4.8748 10.8746 10.8746 15.2804 15.2804 k = 0.5000-0.1583 0.5004 ( 1246 PWs) bands (ev): -13.6302 -13.6302 -8.2615 -8.2615 -1.8562 -1.8562 -0.6601 -0.6601 0.1081 0.1081 3.9864 3.9864 4.7014 4.7014 4.8694 4.8694 10.9712 10.9712 15.3266 15.3266 k = 0.5000-0.1490 0.5070 ( 1242 PWs) bands (ev): -13.6283 -13.6283 -8.2731 -8.2731 -1.8334 -1.8334 -0.6919 -0.6919 0.1820 0.1820 3.8918 3.8918 4.7017 4.7017 4.8637 4.8637 11.0737 11.0737 15.3731 15.3731 k = 0.5000-0.1397 0.5136 ( 1242 PWs) bands (ev): -13.6263 -13.6263 -8.2846 -8.2846 -1.8092 -1.8092 -0.7252 -0.7252 0.2596 0.2596 3.7937 3.7937 4.7023 4.7023 4.8577 4.8577 11.1819 11.1819 15.4195 15.4195 k = 0.5000-0.1304 0.5202 ( 1242 PWs) bands (ev): -13.6243 -13.6243 -8.2961 -8.2961 -1.7836 -1.7836 -0.7597 -0.7597 0.3407 0.3407 3.6923 3.6923 4.7033 4.7033 4.8515 4.8515 11.2957 11.2957 15.4653 15.4653 k = 0.5000-0.1211 0.5268 ( 1242 PWs) bands (ev): -13.6223 -13.6223 -8.3073 -8.3073 -1.7567 -1.7567 -0.7954 -0.7954 0.4250 0.4250 3.5884 3.5884 4.7046 4.7046 4.8452 4.8452 11.4149 11.4149 15.5101 15.5101 k = 0.5000-0.1117 0.5334 ( 1242 PWs) bands (ev): -13.6204 -13.6204 -8.3182 -8.3182 -1.7285 -1.7285 -0.8322 -0.8322 0.5122 0.5122 3.4823 3.4823 4.7062 4.7062 4.8386 4.8386 11.5391 11.5391 15.5442 15.5443 k = 0.5000-0.1024 0.5399 ( 1246 PWs) bands (ev): -13.6186 -13.6186 -8.3287 -8.3287 -1.6990 -1.6990 -0.8698 -0.8698 0.6018 0.6018 3.3746 3.3746 4.7083 4.7083 4.8320 4.8320 11.6683 11.6683 15.3569 15.3569 k = 0.5000-0.0931 0.5465 ( 1246 PWs) bands (ev): -13.6168 -13.6168 -8.3386 -8.3386 -1.6684 -1.6684 -0.9083 -0.9083 0.6933 0.6933 3.2661 3.2661 4.7107 4.7107 4.8252 4.8252 11.8022 11.8022 15.1688 15.1688 k = 0.5000-0.0838 0.5531 ( 1240 PWs) bands (ev): -13.6152 -13.6152 -8.3479 -8.3479 -1.6366 -1.6366 -0.9474 -0.9474 0.7863 0.7863 3.1574 3.1574 4.7136 4.7136 4.8184 4.8184 11.9406 11.9406 14.9814 14.9814 k = 0.5000-0.0745 0.5597 ( 1236 PWs) bands (ev): -13.6136 -13.6136 -8.3564 -8.3564 -1.6037 -1.6037 -0.9870 -0.9870 0.8799 0.8799 3.0493 3.0493 4.7167 4.7167 4.8116 4.8116 12.0833 12.0833 14.7948 14.7948 k = 0.5000-0.0652 0.5663 ( 1232 PWs) bands (ev): -13.6122 -13.6122 -8.3641 -8.3641 -1.5698 -1.5698 -1.0270 -1.0270 0.9733 0.9733 2.9429 2.9429 4.7202 4.7202 4.8048 4.8048 12.2301 12.2301 14.6093 14.6093 k = 0.5000-0.0559 0.5729 ( 1234 PWs) bands (ev): -13.6110 -13.6110 -8.3710 -8.3710 -1.5349 -1.5349 -1.0672 -1.0672 1.0652 1.0652 2.8396 2.8396 4.7241 4.7241 4.7981 4.7981 12.3808 12.3808 14.4251 14.4251 k = 0.5000-0.0466 0.5794 ( 1234 PWs) bands (ev): -13.6099 -13.6099 -8.3769 -8.3769 -1.4991 -1.4991 -1.1077 -1.1077 1.1537 1.1537 2.7411 2.7411 4.7282 4.7282 4.7915 4.7915 12.5353 12.5353 14.2423 14.2423 k = 0.5000-0.0372 0.5860 ( 1234 PWs) bands (ev): -13.6090 -13.6090 -8.3818 -8.3818 -1.4625 -1.4625 -1.1482 -1.1482 1.2365 1.2365 2.6501 2.6501 4.7326 4.7326 4.7851 4.7851 12.6932 12.6932 14.0611 14.0611 k = 0.5000-0.0279 0.5926 ( 1236 PWs) bands (ev): -13.6083 -13.6083 -8.3857 -8.3857 -1.4251 -1.4251 -1.1886 -1.1886 1.3100 1.3100 2.5702 2.5702 4.7370 4.7370 4.7791 4.7791 12.8545 12.8545 13.8818 13.8818 k = 0.5000-0.0186 0.5992 ( 1232 PWs) bands (ev): -13.6078 -13.6078 -8.3884 -8.3884 -1.3871 -1.3871 -1.2288 -1.2288 1.3693 1.3693 2.5064 2.5064 4.7412 4.7412 4.7737 4.7737 13.0190 13.0190 13.7045 13.7045 k = 0.5000-0.0093 0.6058 ( 1232 PWs) bands (ev): -13.6075 -13.6075 -8.3901 -8.3901 -1.3486 -1.3486 -1.2686 -1.2686 1.4085 1.4085 2.4644 2.4644 4.7447 4.7447 4.7695 4.7695 13.1863 13.1863 13.5294 13.5294 k = 0.5000 0.0000 0.6124 ( 1232 PWs) bands (ev): -13.6074 -13.6074 -8.3907 -8.3907 -1.3151 -1.3151 -1.3026 -1.3026 1.4223 1.4223 2.4496 2.4496 4.7462 4.7462 4.7678 4.7678 13.3517 13.3517 13.3614 13.3614 k = 0.5000 0.0000 0.6124 ( 1232 PWs) bands (ev): -13.6074 -13.6074 -8.3907 -8.3907 -1.3151 -1.3151 -1.3026 -1.3026 1.4223 1.4223 2.4496 2.4496 4.7462 4.7462 4.7678 4.7678 13.3517 13.3517 13.3614 13.3614 k = 0.4943 0.0098 0.6124 ( 1232 PWs) bands (ev): -13.6075 -13.6075 -8.3907 -8.3907 -1.3368 -1.3368 -1.2786 -1.2786 1.4153 1.4153 2.4568 2.4568 4.7443 4.7443 4.7681 4.7681 13.2368 13.2368 13.4784 13.4784 k = 0.4886 0.0197 0.6124 ( 1232 PWs) bands (ev): -13.6079 -13.6079 -8.3908 -8.3908 -1.3628 -1.3628 -1.2461 -1.2461 1.3945 1.3945 2.4781 2.4781 4.7379 4.7379 4.7695 4.7695 13.1199 13.1199 13.6018 13.6018 k = 0.4830 0.0295 0.6124 ( 1234 PWs) bands (ev): -13.6084 -13.6084 -8.3910 -8.3910 -1.3880 -1.3880 -1.2101 -1.2101 1.3612 1.3612 2.5120 2.5120 4.7274 4.7274 4.7719 4.7719 13.0060 13.0060 13.7267 13.7267 k = 0.4773 0.0394 0.6124 ( 1234 PWs) bands (ev): -13.6090 -13.6090 -8.3913 -8.3913 -1.4121 -1.4121 -1.1709 -1.1709 1.3172 1.3172 2.5568 2.5568 4.7130 4.7130 4.7748 4.7748 12.8954 12.8954 13.8529 13.8529 k = 0.4716 0.0492 0.6124 ( 1233 PWs) bands (ev): -13.6099 -13.6099 -8.3916 -8.3916 -1.4351 -1.4351 -1.1285 -1.1285 1.2645 1.2645 2.6103 2.6103 4.6951 4.6951 4.7778 4.7778 12.7886 12.7886 13.9802 13.9802 k = 0.4659 0.0590 0.6124 ( 1236 PWs) bands (ev): -13.6108 -13.6108 -8.3919 -8.3919 -1.4570 -1.4570 -1.0831 -1.0831 1.2049 1.2049 2.6707 2.6707 4.6738 4.6738 4.7808 4.7808 12.6859 12.6859 14.1081 14.1081 k = 0.4602 0.0689 0.6124 ( 1236 PWs) bands (ev): -13.6118 -13.6118 -8.3924 -8.3924 -1.4778 -1.4778 -1.0348 -1.0348 1.1400 1.1400 2.7363 2.7363 4.6493 4.6493 4.7837 4.7837 12.5876 12.5876 14.2364 14.2364 k = 0.4545 0.0787 0.6124 ( 1240 PWs) bands (ev): -13.6128 -13.6128 -8.3928 -8.3928 -1.4973 -1.4973 -0.9837 -0.9837 1.0708 1.0708 2.8059 2.8059 4.6215 4.6215 4.7865 4.7865 12.4941 12.4941 14.3646 14.3646 k = 0.4489 0.0886 0.6124 ( 1245 PWs) bands (ev): -13.6139 -13.6139 -8.3933 -8.3933 -1.5156 -1.5156 -0.9299 -0.9299 0.9984 0.9984 2.8784 2.8784 4.5906 4.5906 4.7892 4.7892 12.4056 12.4056 14.4923 14.4923 k = 0.4432 0.0984 0.6124 ( 1251 PWs) bands (ev): -13.6150 -13.6150 -8.3938 -8.3938 -1.5326 -1.5326 -0.8736 -0.8736 0.9235 0.9235 2.9529 2.9529 4.5566 4.5566 4.7917 4.7917 12.3224 12.3224 14.6190 14.6190 k = 0.4375 0.1083 0.6124 ( 1251 PWs) bands (ev): -13.6161 -13.6161 -8.3944 -8.3944 -1.5483 -1.5483 -0.8148 -0.8148 0.8467 0.8467 3.0289 3.0289 4.5196 4.5196 4.7940 4.7940 12.2449 12.2449 14.7439 14.7439 k = 0.4318 0.1181 0.6124 ( 1251 PWs) bands (ev): -13.6172 -13.6172 -8.3949 -8.3949 -1.5628 -1.5628 -0.7536 -0.7536 0.7684 0.7684 3.1056 3.1056 4.4797 4.4797 4.7962 4.7962 12.1732 12.1732 14.8663 14.8663 k = 0.4261 0.1279 0.6124 ( 1251 PWs) bands (ev): -13.6182 -13.6182 -8.3954 -8.3954 -1.5759 -1.5759 -0.6902 -0.6902 0.6891 0.6891 3.1825 3.1825 4.4370 4.4370 4.7981 4.7981 12.1076 12.1076 14.9853 14.9853 k = 0.4205 0.1378 0.6124 ( 1251 PWs) bands (ev): -13.6192 -13.6192 -8.3959 -8.3959 -1.5877 -1.5877 -0.6248 -0.6248 0.6091 0.6091 3.2591 3.2591 4.3918 4.3918 4.7999 4.7999 12.0482 12.0482 15.0998 15.0998 k = 0.4148 0.1476 0.6124 ( 1250 PWs) bands (ev): -13.6201 -13.6201 -8.3963 -8.3963 -1.5982 -1.5982 -0.5574 -0.5574 0.5286 0.5286 3.3349 3.3349 4.3442 4.3442 4.8014 4.8014 11.9954 11.9954 15.2083 15.2083 k = 0.4091 0.1575 0.6124 ( 1250 PWs) bands (ev): -13.6209 -13.6209 -8.3967 -8.3967 -1.6072 -1.6072 -0.4883 -0.4883 0.4479 0.4479 3.4093 3.4093 4.2947 4.2947 4.8028 4.8028 11.9493 11.9493 15.3091 15.3091 k = 0.4034 0.1673 0.6124 ( 1246 PWs) bands (ev): -13.6216 -13.6216 -8.3971 -8.3971 -1.6149 -1.6149 -0.4176 -0.4176 0.3673 0.3673 3.4815 3.4815 4.2438 4.2438 4.8039 4.8039 11.9100 11.9100 15.4005 15.4005 k = 0.3977 0.1771 0.6124 ( 1248 PWs) bands (ev): -13.6222 -13.6222 -8.3974 -8.3974 -1.6212 -1.6212 -0.3455 -0.3455 0.2872 0.2872 3.5504 3.5504 4.1926 4.1926 4.8049 4.8049 11.8777 11.8777 15.4800 15.4800 k = 0.3920 0.1870 0.6124 ( 1244 PWs) bands (ev): -13.6226 -13.6226 -8.3977 -8.3977 -1.6262 -1.6262 -0.2726 -0.2726 0.2078 0.2078 3.6141 3.6141 4.1427 4.1427 4.8056 4.8056 11.8524 11.8524 15.5455 15.5455 k = 0.3864 0.1968 0.6124 ( 1248 PWs) bands (ev): -13.6229 -13.6229 -8.3978 -8.3978 -1.6297 -1.6297 -0.1996 -0.1996 0.1303 0.1303 3.6692 3.6692 4.0976 4.0976 4.8062 4.8062 11.8343 11.8343 15.5945 15.5945 k = 0.3807 0.2067 0.6124 ( 1250 PWs) bands (ev): -13.6232 -13.6232 -8.3980 -8.3980 -1.6318 -1.6318 -0.1299 -0.1299 0.0578 0.0578 3.7092 3.7092 4.0636 4.0636 4.8065 4.8065 11.8234 11.8234 15.6248 15.6248 k = 0.3750 0.2165 0.6124 ( 1250 PWs) bands (ev): -13.6232 -13.6232 -8.3980 -8.3980 -1.6325 -1.6325 -0.0881 -0.0881 0.0151 0.0151 3.7244 3.7244 4.0503 4.0503 4.8066 4.8066 11.8197 11.8197 15.6351 15.6351 k = 0.3750 0.2165 0.6124 ( 1250 PWs) bands (ev): -13.6232 -13.6232 -8.3980 -8.3980 -1.6325 -1.6325 -0.0881 -0.0881 0.0151 0.0151 3.7244 3.7244 4.0503 4.0503 4.8066 4.8066 11.8197 11.8197 15.6351 15.6351 k = 0.3692 0.2132 0.6030 ( 1250 PWs) bands (ev): -13.6233 -13.6233 -8.4146 -8.4146 -1.5979 -1.5979 -0.0529 -0.0529 0.0545 0.0545 3.6509 3.6509 3.9968 3.9968 4.7974 4.7974 11.9443 11.9443 15.5026 15.5026 k = 0.3635 0.2098 0.5935 ( 1246 PWs) bands (ev): -13.6238 -13.6238 -8.4311 -8.4311 -1.5621 -1.5621 -0.0157 -0.0157 0.0954 0.0954 3.5765 3.5765 3.9422 3.9422 4.7879 4.7879 12.0706 12.0706 15.3727 15.3727 k = 0.3577 0.2065 0.5841 ( 1246 PWs) bands (ev): -13.6247 -13.6247 -8.4472 -8.4472 -1.5250 -1.5250 0.0235 0.0235 0.1377 0.1377 3.5015 3.5015 3.8869 3.8869 4.7782 4.7782 12.1983 12.1983 15.2453 15.2453 k = 0.3519 0.2032 0.5747 ( 1242 PWs) bands (ev): -13.6261 -13.6261 -8.4630 -8.4630 -1.4867 -1.4867 0.0646 0.0646 0.1813 0.1813 3.4260 3.4260 3.8309 3.8309 4.7683 4.7683 12.3270 12.3270 15.1206 15.1206 k = 0.3462 0.1999 0.5653 ( 1234 PWs) bands (ev): -13.6281 -13.6281 -8.4782 -8.4782 -1.4472 -1.4472 0.1079 0.1079 0.2262 0.2262 3.3501 3.3501 3.7745 3.7745 4.7581 4.7581 12.4562 12.4562 14.9986 14.9986 k = 0.3404 0.1965 0.5558 ( 1234 PWs) bands (ev): -13.6305 -13.6305 -8.4929 -8.4929 -1.4066 -1.4066 0.1531 0.1531 0.2722 0.2722 3.2741 3.2741 3.7178 3.7178 4.7477 4.7477 12.5854 12.5854 14.8794 14.8794 k = 0.3346 0.1932 0.5464 ( 1234 PWs) bands (ev): -13.6336 -13.6336 -8.5069 -8.5069 -1.3650 -1.3650 0.2004 0.2004 0.3193 0.3193 3.1979 3.1979 3.6609 3.6609 4.7370 4.7370 12.7142 12.7142 14.7631 14.7631 k = 0.3288 0.1899 0.5370 ( 1234 PWs) bands (ev): -13.6372 -13.6372 -8.5202 -8.5202 -1.3224 -1.3224 0.2497 0.2497 0.3674 0.3674 3.1219 3.1219 3.6041 3.6041 4.7263 4.7263 12.8422 12.8422 14.6497 14.6497 k = 0.3231 0.1865 0.5276 ( 1238 PWs) bands (ev): -13.6416 -13.6416 -8.5326 -8.5326 -1.2788 -1.2788 0.3010 0.3010 0.4164 0.4164 3.0460 3.0460 3.5476 3.5476 4.7153 4.7153 12.9687 12.9687 14.5393 14.5393 k = 0.3173 0.1832 0.5182 ( 1240 PWs) bands (ev): -13.6466 -13.6466 -8.5441 -8.5441 -1.2343 -1.2343 0.3543 0.3543 0.4662 0.4662 2.9705 2.9705 3.4914 3.4914 4.7043 4.7043 13.0934 13.0934 14.4319 14.4319 k = 0.3115 0.1799 0.5087 ( 1242 PWs) bands (ev): -13.6522 -13.6522 -8.5546 -8.5546 -1.1889 -1.1889 0.4096 0.4096 0.5166 0.5166 2.8954 2.8954 3.4359 3.4359 4.6931 4.6931 13.2158 13.2158 14.3277 14.3277 k = 0.3058 0.1765 0.4993 ( 1242 PWs) bands (ev): -13.6587 -13.6587 -8.5640 -8.5640 -1.1427 -1.1427 0.4669 0.4669 0.5675 0.5675 2.8209 2.8209 3.3813 3.3813 4.6818 4.6818 13.3353 13.3353 14.2266 14.2266 k = 0.3000 0.1732 0.4899 ( 1238 PWs) bands (ev): -13.6658 -13.6658 -8.5724 -8.5724 -1.0958 -1.0958 0.5261 0.5261 0.6187 0.6187 2.7470 2.7470 3.3277 3.3277 4.6705 4.6705 13.4514 13.4514 14.1288 14.1288 k = 0.2942 0.1699 0.4805 ( 1250 PWs) bands (ev): -13.6737 -13.6737 -8.5796 -8.5796 -1.0482 -1.0482 0.5871 0.5871 0.6701 0.6701 2.6739 2.6739 3.2755 3.2755 4.6590 4.6590 13.5635 13.5635 14.0342 14.0342 k = 0.2885 0.1665 0.4711 ( 1252 PWs) bands (ev): -13.6823 -13.6823 -8.5856 -8.5856 -1.0000 -1.0000 0.6498 0.6498 0.7214 0.7214 2.6017 2.6017 3.2249 3.2249 4.6476 4.6476 13.6712 13.6712 13.9430 13.9430 k = 0.2827 0.1632 0.4616 ( 1252 PWs) bands (ev): -13.6917 -13.6917 -8.5903 -8.5903 -0.9512 -0.9512 0.7141 0.7141 0.7727 0.7727 2.5305 2.5305 3.1762 3.1762 4.6362 4.6362 13.7739 13.7739 13.8552 13.8552 k = 0.2769 0.1599 0.4522 ( 1248 PWs) bands (ev): -13.7019 -13.7019 -8.5938 -8.5938 -0.9020 -0.9020 0.7794 0.7794 0.8240 0.8240 2.4604 2.4604 3.1296 3.1296 4.6248 4.6248 13.7706 13.7706 13.8715 13.8715 k = 0.2712 0.1566 0.4428 ( 1248 PWs) bands (ev): -13.7127 -13.7127 -8.5959 -8.5959 -0.8523 -0.8523 0.8443 0.8443 0.8763 0.8763 2.3916 2.3916 3.0857 3.0857 4.6134 4.6134 13.6898 13.6898 13.9629 13.9629 k = 0.2654 0.1532 0.4334 ( 1256 PWs) bands (ev): -13.7244 -13.7244 -8.5968 -8.5968 -0.8023 -0.8023 0.9044 0.9044 0.9336 0.9336 2.3241 2.3241 3.0447 3.0447 4.6021 4.6021 13.6126 13.6126 14.0480 14.0480 k = 0.2596 0.1499 0.4240 ( 1256 PWs) bands (ev): -13.7367 -13.7367 -8.5964 -8.5964 -0.7521 -0.7521 0.9558 0.9558 0.9992 0.9992 2.2583 2.2583 3.0070 3.0070 4.5908 4.5908 13.5389 13.5389 14.1263 14.1263 k = 0.2538 0.1466 0.4145 ( 1256 PWs) bands (ev): -13.7497 -13.7497 -8.5946 -8.5946 -0.7016 -0.7016 1.0016 1.0016 1.0695 1.0695 2.1942 2.1942 2.9731 2.9731 4.5797 4.5797 13.4689 13.4689 14.1974 14.1974 k = 0.2481 0.1432 0.4051 ( 1249 PWs) bands (ev): -13.7635 -13.7635 -8.5916 -8.5916 -0.6510 -0.6510 1.0436 1.0436 1.1418 1.1418 2.1322 2.1322 2.9435 2.9435 4.5687 4.5687 13.4026 13.4026 14.2610 14.2610 k = 0.2423 0.1399 0.3957 ( 1251 PWs) bands (ev): -13.7778 -13.7778 -8.5873 -8.5873 -0.6003 -0.6003 1.0820 1.0820 1.2149 1.2149 2.0728 2.0728 2.9185 2.9185 4.5579 4.5579 13.3401 13.3401 14.3168 14.3168 k = 0.2365 0.1366 0.3863 ( 1251 PWs) bands (ev): -13.7928 -13.7928 -8.5817 -8.5817 -0.5497 -0.5497 1.1167 1.1167 1.2878 1.2878 2.0168 2.0168 2.8987 2.8987 4.5472 4.5472 13.2815 13.2815 14.3647 14.3647 k = 0.2308 0.1332 0.3768 ( 1253 PWs) bands (ev): -13.8083 -13.8083 -8.5749 -8.5749 -0.4992 -0.4992 1.1473 1.1473 1.3590 1.3590 1.9656 1.9656 2.8845 2.8845 4.5366 4.5366 13.2267 13.2267 14.4045 14.4045 k = 0.2250 0.1299 0.3674 ( 1245 PWs) bands (ev): -13.8244 -13.8244 -8.5669 -8.5669 -0.4489 -0.4489 1.1733 1.1733 1.4260 1.4260 1.9215 1.9215 2.8763 2.8763 4.5264 4.5264 13.1758 13.1758 14.4361 14.4361 k = 0.2192 0.1266 0.3580 ( 1245 PWs) bands (ev): -13.8409 -13.8409 -8.5578 -8.5578 -0.3988 -0.3988 1.1946 1.1946 1.4837 1.4837 1.8896 1.8896 2.8744 2.8744 4.5163 4.5163 13.1289 13.1289 14.4596 14.4596 k = 0.2135 0.1232 0.3486 ( 1247 PWs) bands (ev): -13.8579 -13.8579 -8.5476 -8.5476 -0.3490 -0.3490 1.2109 1.2109 1.5239 1.5239 1.8782 1.8782 2.8789 2.8789 4.5064 4.5064 13.0859 13.0859 14.4752 14.4752 k = 0.2077 0.1199 0.3392 ( 1251 PWs) bands (ev): -13.8753 -13.8753 -8.5364 -8.5364 -0.2997 -0.2997 1.2222 1.2222 1.5381 1.5381 1.8954 1.8954 2.8900 2.8900 4.4967 4.4967 13.0470 13.0470 14.4830 14.4830 k = 0.2019 0.1166 0.3297 ( 1259 PWs) bands (ev): -13.8930 -13.8930 -8.5242 -8.5242 -0.2509 -0.2509 1.2284 1.2284 1.5271 1.5271 1.9407 1.9407 2.9074 2.9074 4.4874 4.4874 13.0121 13.0121 14.4834 14.4834 k = 0.1962 0.1132 0.3203 ( 1259 PWs) bands (ev): -13.9110 -13.9110 -8.5111 -8.5111 -0.2027 -0.2027 1.2298 1.2298 1.4998 1.4998 2.0049 2.0049 2.9310 2.9310 4.4783 4.4783 12.9812 12.9812 14.4770 14.4770 k = 0.1904 0.1099 0.3109 ( 1257 PWs) bands (ev): -13.9293 -13.9293 -8.4971 -8.4971 -0.1551 -0.1551 1.2268 1.2268 1.4642 1.4642 2.0801 2.0801 2.9604 2.9604 4.4695 4.4695 12.9544 12.9544 14.4640 14.4640 k = 0.1846 0.1066 0.3015 ( 1257 PWs) bands (ev): -13.9477 -13.9477 -8.4824 -8.4824 -0.1082 -0.1082 1.2196 1.2196 1.4246 1.4246 2.1617 2.1617 2.9951 2.9951 4.4610 4.4610 12.9317 12.9317 14.4450 14.4450 k = 0.1788 0.1033 0.2921 ( 1257 PWs) bands (ev): -13.9663 -13.9663 -8.4670 -8.4670 -0.0621 -0.0621 1.2087 1.2087 1.3836 1.3836 2.2471 2.2471 3.0347 3.0347 4.4528 4.4528 12.9131 12.9131 14.4207 14.4207 k = 0.1731 0.0999 0.2826 ( 1253 PWs) bands (ev): -13.9849 -13.9849 -8.4510 -8.4510 -0.0169 -0.0169 1.1947 1.1947 1.3424 1.3424 2.3351 2.3351 3.0785 3.0785 4.4449 4.4449 12.8985 12.8985 14.3916 14.3916 k = 0.1673 0.0966 0.2732 ( 1255 PWs) bands (ev): -14.0035 -14.0035 -8.4345 -8.4345 0.0273 0.0273 1.1778 1.1778 1.3016 1.3016 2.4249 2.4249 3.1260 3.1260 4.4373 4.4373 12.8880 12.8880 14.3582 14.3582 k = 0.1615 0.0933 0.2638 ( 1259 PWs) bands (ev): -14.0221 -14.0221 -8.4175 -8.4175 0.0706 0.0706 1.1587 1.1587 1.2617 1.2617 2.5158 2.5158 3.1766 3.1766 4.4301 4.4301 12.8815 12.8815 14.3212 14.3212 k = 0.1558 0.0899 0.2544 ( 1255 PWs) bands (ev): -14.0406 -14.0406 -8.4002 -8.4002 0.1128 0.1128 1.1377 1.1377 1.2229 1.2229 2.6076 2.6076 3.2298 3.2298 4.4232 4.4232 12.8789 12.8789 14.2811 14.2811 k = 0.1500 0.0866 0.2449 ( 1253 PWs) bands (ev): -14.0589 -14.0589 -8.3826 -8.3826 0.1538 0.1538 1.1152 1.1152 1.1855 1.1855 2.6998 2.6998 3.2852 3.2852 4.4166 4.4166 12.8802 12.8802 14.2384 14.2384 k = 0.1442 0.0833 0.2355 ( 1257 PWs) bands (ev): -14.0770 -14.0770 -8.3648 -8.3648 0.1937 0.1937 1.0914 1.0914 1.1496 1.1496 2.7922 2.7922 3.3421 3.3421 4.4103 4.4103 12.8853 12.8853 14.1936 14.1936 k = 0.1385 0.0799 0.2261 ( 1257 PWs) bands (ev): -14.0949 -14.0949 -8.3469 -8.3469 0.2323 0.2323 1.0668 1.0668 1.1154 1.1154 2.8845 2.8845 3.4002 3.4002 4.4044 4.4044 12.8942 12.8942 14.1471 14.1471 k = 0.1327 0.0766 0.2167 ( 1265 PWs) bands (ev): -14.1124 -14.1124 -8.3290 -8.3290 0.2697 0.2697 1.0414 1.0414 1.0829 1.0829 2.9764 2.9764 3.4590 3.4590 4.3988 4.3988 12.9067 12.9067 14.0995 14.0995 k = 0.1269 0.0733 0.2073 ( 1265 PWs) bands (ev): -14.1296 -14.1296 -8.3112 -8.3112 0.3056 0.3056 1.0157 1.0157 1.0521 1.0521 3.0678 3.0678 3.5182 3.5182 4.3936 4.3936 12.9226 12.9226 14.0511 14.0511 k = 0.1212 0.0699 0.1978 ( 1265 PWs) bands (ev): -14.1464 -14.1464 -8.2934 -8.2934 0.3402 0.3402 0.9898 0.9898 1.0230 1.0230 3.1583 3.1583 3.5774 3.5774 4.3886 4.3886 12.9418 12.9418 14.0022 14.0022 k = 0.1154 0.0666 0.1884 ( 1265 PWs) bands (ev): -14.1627 -14.1627 -8.2759 -8.2759 0.3734 0.3734 0.9641 0.9641 0.9956 0.9956 3.2477 3.2477 3.6363 3.6363 4.3840 4.3840 12.9642 12.9642 13.9532 13.9532 k = 0.1096 0.0633 0.1790 ( 1261 PWs) bands (ev): -14.1785 -14.1785 -8.2588 -8.2588 0.4051 0.4051 0.9388 0.9388 0.9696 0.9696 3.3356 3.3356 3.6945 3.6945 4.3798 4.3798 12.9895 12.9895 13.9044 13.9044 k = 0.1038 0.0600 0.1696 ( 1261 PWs) bands (ev): -14.1937 -14.1937 -8.2419 -8.2419 0.4352 0.4352 0.9144 0.9144 0.9449 0.9449 3.4219 3.4219 3.7518 3.7518 4.3759 4.3759 13.0175 13.0175 13.8560 13.8560 k = 0.0981 0.0566 0.1602 ( 1261 PWs) bands (ev): -14.2084 -14.2084 -8.2256 -8.2256 0.4638 0.4638 0.8909 0.8909 0.9216 0.9216 3.5061 3.5061 3.8079 3.8079 4.3723 4.3723 13.0480 13.0480 13.8082 13.8082 k = 0.0923 0.0533 0.1507 ( 1267 PWs) bands (ev): -14.2224 -14.2224 -8.2098 -8.2098 0.4909 0.4909 0.8686 0.8686 0.8994 0.8994 3.5880 3.5880 3.8624 3.8624 4.3690 4.3690 13.0805 13.0805 13.7613 13.7613 k = 0.0865 0.0500 0.1413 ( 1265 PWs) bands (ev): -14.2358 -14.2358 -8.1945 -8.1945 0.5163 0.5163 0.8475 0.8475 0.8784 0.8784 3.6672 3.6672 3.9152 3.9152 4.3660 4.3660 13.1148 13.1148 13.7153 13.7153 k = 0.0808 0.0466 0.1319 ( 1261 PWs) bands (ev): -14.2485 -14.2485 -8.1799 -8.1799 0.5401 0.5401 0.8278 0.8278 0.8587 0.8587 3.7434 3.7434 3.9660 3.9660 4.3635 4.3635 13.1505 13.1505 13.6705 13.6705 k = 0.0750 0.0433 0.1225 ( 1261 PWs) bands (ev): -14.2604 -14.2604 -8.1661 -8.1661 0.5622 0.5622 0.8094 0.8094 0.8402 0.8402 3.8161 3.8161 4.0146 4.0146 4.3612 4.3612 13.1872 13.1872 13.6270 13.6270 k = 0.0692 0.0400 0.1131 ( 1257 PWs) bands (ev): -14.2716 -14.2716 -8.1530 -8.1530 0.5827 0.5827 0.7924 0.7924 0.8229 0.8229 3.8850 3.8850 4.0608 4.0608 4.3594 4.3594 13.2244 13.2244 13.5846 13.5846 k = 0.0635 0.0366 0.1036 ( 1251 PWs) bands (ev): -14.2820 -14.2820 -8.1407 -8.1407 0.6013 0.6013 0.7770 0.7770 0.8070 0.8070 3.9496 3.9496 4.1045 4.1045 4.3579 4.3579 13.2617 13.2617 13.5435 13.5435 k = 0.0577 0.0333 0.0942 ( 1251 PWs) bands (ev): -14.2915 -14.2915 -8.1294 -8.1294 0.6181 0.6181 0.7631 0.7631 0.7924 0.7924 4.0094 4.0094 4.1455 4.1455 4.3569 4.3569 13.2984 13.2984 13.5035 13.5035 k = 0.0519 0.0300 0.0848 ( 1247 PWs) bands (ev): -14.3003 -14.3003 -8.1190 -8.1190 0.6330 0.6330 0.7508 0.7508 0.7791 0.7791 4.0639 4.0639 4.1837 4.1837 4.3565 4.3565 13.3342 13.3342 13.4647 13.4647 k = 0.0462 0.0266 0.0754 ( 1247 PWs) bands (ev): -14.3081 -14.3081 -8.1095 -8.1095 0.6459 0.6459 0.7402 0.7402 0.7672 0.7672 4.1126 4.1126 4.2191 4.2191 4.3566 4.3566 13.3683 13.3683 13.4272 13.4272 k = 0.0404 0.0233 0.0659 ( 1243 PWs) bands (ev): -14.3151 -14.3151 -8.1011 -8.1011 0.6565 0.6565 0.7317 0.7317 0.7567 0.7567 4.1548 4.1548 4.2517 4.2517 4.3574 4.3574 13.3912 13.3912 13.4003 13.4003 k = 0.0346 0.0200 0.0565 ( 1243 PWs) bands (ev): -14.3212 -14.3212 -8.0937 -8.0937 0.6646 0.6646 0.7254 0.7254 0.7475 0.7475 4.1902 4.1902 4.2813 4.2813 4.3590 4.3590 13.3573 13.3573 13.4294 13.4294 k = 0.0288 0.0167 0.0471 ( 1243 PWs) bands (ev): -14.3264 -14.3264 -8.0874 -8.0874 0.6699 0.6699 0.7216 0.7216 0.7398 0.7398 4.2186 4.2186 4.3076 4.3076 4.3613 4.3613 13.3262 13.3262 13.4552 13.4552 k = 0.0231 0.0133 0.0377 ( 1243 PWs) bands (ev): -14.3306 -14.3306 -8.0823 -8.0823 0.6726 0.6726 0.7201 0.7201 0.7335 0.7335 4.2401 4.2401 4.3303 4.3303 4.3643 4.3643 13.2989 13.2989 13.4772 13.4772 k = 0.0173 0.0100 0.0283 ( 1243 PWs) bands (ev): -14.3340 -14.3340 -8.0782 -8.0782 0.6734 0.6734 0.7202 0.7202 0.7285 0.7285 4.2555 4.2555 4.3488 4.3488 4.3676 4.3676 13.2765 13.2765 13.4948 13.4948 k = 0.0115 0.0067 0.0188 ( 1243 PWs) bands (ev): -14.3363 -14.3363 -8.0753 -8.0753 0.6731 0.6731 0.7211 0.7211 0.7250 0.7250 4.2655 4.2655 4.3624 4.3624 4.3706 4.3706 13.2599 13.2599 13.5077 13.5077 k = 0.0058 0.0033 0.0094 ( 1243 PWs) bands (ev): -14.3378 -14.3378 -8.0736 -8.0736 0.6727 0.6727 0.7219 0.7219 0.7229 0.7229 4.2711 4.2711 4.3707 4.3707 4.3728 4.3728 13.2496 13.2496 13.5156 13.5182 k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -14.3382 -14.3382 -8.0730 -8.0730 0.6726 0.6726 0.7222 0.7222 0.7222 0.7222 4.2729 4.2729 4.3735 4.3735 4.3735 4.3735 13.2461 13.2461 13.5178 13.5187 k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -14.3382 -14.3382 -8.0730 -8.0730 0.6726 0.6726 0.7222 0.7222 0.7222 0.7222 4.2729 4.2729 4.3735 4.3735 4.3735 4.3735 13.2461 13.2461 13.5182 13.5186 k = 0.0094 0.0054 0.0039 ( 1243 PWs) bands (ev): -14.3378 -14.3378 -8.0736 -8.0736 0.6728 0.6728 0.7224 0.7224 0.7224 0.7224 4.2711 4.2711 4.3713 4.3713 4.3722 4.3722 13.2496 13.2496 13.5167 13.5203 k = 0.0189 0.0109 0.0077 ( 1243 PWs) bands (ev): -14.3363 -14.3363 -8.0753 -8.0753 0.6733 0.6733 0.7229 0.7229 0.7231 0.7231 4.2657 4.2657 4.3647 4.3647 4.3681 4.3681 13.2598 13.2598 13.5103 13.5103 k = 0.0283 0.0163 0.0116 ( 1243 PWs) bands (ev): -14.3340 -14.3340 -8.0782 -8.0782 0.6743 0.6743 0.7237 0.7237 0.7241 0.7241 4.2567 4.2567 4.3538 4.3538 4.3613 4.3613 13.2762 13.2762 13.5015 13.5015 k = 0.0377 0.0218 0.0154 ( 1243 PWs) bands (ev): -14.3306 -14.3306 -8.0823 -8.0823 0.6756 0.6756 0.7249 0.7249 0.7256 0.7256 4.2437 4.2437 4.3389 4.3389 4.3517 4.3517 13.2972 13.2972 13.4913 13.4913 k = 0.0472 0.0272 0.0193 ( 1243 PWs) bands (ev): -14.3264 -14.3264 -8.0875 -8.0875 0.6774 0.6774 0.7264 0.7264 0.7276 0.7276 4.2266 4.2266 4.3206 4.3206 4.3396 4.3396 13.3190 13.3190 13.4836 13.4836 k = 0.0566 0.0327 0.0231 ( 1243 PWs) bands (ev): -14.3212 -14.3212 -8.0939 -8.0939 0.6795 0.6795 0.7282 0.7282 0.7299 0.7299 4.2050 4.2050 4.2994 4.2994 4.3248 4.3248 13.3342 13.3342 13.4863 13.4863 k = 0.0660 0.0381 0.0270 ( 1243 PWs) bands (ev): -14.3151 -14.3151 -8.1014 -8.1014 0.6820 0.6820 0.7305 0.7305 0.7327 0.7327 4.1787 4.1787 4.2757 4.2757 4.3076 4.3076 13.3339 13.3339 13.5085 13.5087 k = 0.0755 0.0436 0.0308 ( 1249 PWs) bands (ev): -14.3080 -14.3080 -8.1100 -8.1100 0.6849 0.6849 0.7330 0.7330 0.7360 0.7360 4.1473 4.1473 4.2502 4.2502 4.2878 4.2878 13.3178 13.3179 13.5506 13.5507 k = 0.0849 0.0490 0.0347 ( 1249 PWs) bands (ev): -14.3001 -14.3001 -8.1196 -8.1196 0.6881 0.6881 0.7360 0.7360 0.7396 0.7396 4.1108 4.1108 4.2231 4.2231 4.2657 4.2657 13.2920 13.2921 13.6069 13.6071 k = 0.0943 0.0545 0.0385 ( 1249 PWs) bands (ev): -14.2914 -14.2914 -8.1303 -8.1303 0.6918 0.6918 0.7393 0.7393 0.7438 0.7438 4.0696 4.0696 4.1947 4.1947 4.2412 4.2412 13.2607 13.2607 13.6735 13.6736 k = 0.1038 0.0599 0.0424 ( 1255 PWs) bands (ev): -14.2818 -14.2818 -8.1421 -8.1421 0.6958 0.6958 0.7429 0.7429 0.7483 0.7483 4.0238 4.0238 4.1649 4.1649 4.2146 4.2146 13.2260 13.2260 13.7424 13.7427 k = 0.1132 0.0654 0.0462 ( 1255 PWs) bands (ev): -14.2713 -14.2713 -8.1548 -8.1548 0.7001 0.7001 0.7470 0.7470 0.7534 0.7534 3.9740 3.9740 4.1337 4.1337 4.1859 4.1859 13.1894 13.1894 13.7836 13.7838 k = 0.1226 0.0708 0.0501 ( 1261 PWs) bands (ev): -14.2601 -14.2601 -8.1685 -8.1685 0.7049 0.7049 0.7515 0.7515 0.7589 0.7589 3.9204 3.9204 4.1010 4.1010 4.1552 4.1552 13.1516 13.1516 13.8279 13.8284 k = 0.1321 0.0763 0.0539 ( 1266 PWs) bands (ev): -14.2481 -14.2481 -8.1832 -8.1832 0.7099 0.7099 0.7564 0.7564 0.7648 0.7648 3.8637 3.8637 4.0669 4.0669 4.1226 4.1226 13.1134 13.1134 13.8751 13.8755 k = 0.1415 0.0817 0.0578 ( 1266 PWs) bands (ev): -14.2354 -14.2354 -8.1987 -8.1987 0.7154 0.7154 0.7618 0.7618 0.7712 0.7712 3.8041 3.8041 4.0313 4.0313 4.0882 4.0882 13.0752 13.0752 13.9252 13.9256 k = 0.1509 0.0871 0.0616 ( 1266 PWs) bands (ev): -14.2219 -14.2219 -8.2151 -8.2151 0.7212 0.7212 0.7676 0.7676 0.7781 0.7781 3.7419 3.7419 3.9944 3.9944 4.0523 4.0523 13.0374 13.0374 13.9780 13.9784 k = 0.1604 0.0926 0.0655 ( 1260 PWs) bands (ev): -14.2078 -14.2078 -8.2322 -8.2322 0.7273 0.7273 0.7739 0.7739 0.7855 0.7855 3.6776 3.6776 3.9561 3.9561 4.0148 4.0148 13.0004 13.0004 14.0334 14.0336 k = 0.1698 0.0980 0.0693 ( 1260 PWs) bands (ev): -14.1931 -14.1931 -8.2502 -8.2502 0.7338 0.7338 0.7807 0.7807 0.7933 0.7933 3.6114 3.6114 3.9167 3.9167 3.9759 3.9759 12.9645 12.9645 14.0909 14.0912 k = 0.1792 0.1035 0.0732 ( 1254 PWs) bands (ev): -14.1778 -14.1778 -8.2688 -8.2688 0.7406 0.7406 0.7880 0.7880 0.8016 0.8016 3.5437 3.5437 3.8760 3.8760 3.9358 3.9358 12.9299 12.9299 14.1508 14.1509 k = 0.1887 0.1089 0.0770 ( 1260 PWs) bands (ev): -14.1619 -14.1619 -8.2881 -8.2881 0.7478 0.7478 0.7958 0.7958 0.8103 0.8103 3.4745 3.4745 3.8344 3.8344 3.8945 3.8945 12.8968 12.8968 14.2126 14.2127 k = 0.1981 0.1144 0.0809 ( 1266 PWs) bands (ev): -14.1455 -14.1455 -8.3080 -8.3080 0.7553 0.7553 0.8042 0.8042 0.8196 0.8196 3.4044 3.4044 3.7918 3.7918 3.8523 3.8523 12.8654 12.8654 14.2763 14.2764 k = 0.2075 0.1198 0.0847 ( 1260 PWs) bands (ev): -14.1286 -14.1286 -8.3284 -8.3284 0.7632 0.7632 0.8130 0.8130 0.8293 0.8293 3.3334 3.3334 3.7484 3.7484 3.8092 3.8092 12.8359 12.8359 14.3417 14.3418 k = 0.2170 0.1253 0.0886 ( 1254 PWs) bands (ev): -14.1114 -14.1114 -8.3493 -8.3493 0.7714 0.7714 0.8224 0.8224 0.8394 0.8394 3.2618 3.2618 3.7043 3.7043 3.7653 3.7653 12.8083 12.8083 14.4084 14.4085 k = 0.2264 0.1307 0.0924 ( 1254 PWs) bands (ev): -14.0937 -14.0937 -8.3707 -8.3707 0.7801 0.7801 0.8324 0.8324 0.8500 0.8500 3.1898 3.1898 3.6596 3.6596 3.7209 3.7209 12.7827 12.7827 14.4763 14.4764 k = 0.2358 0.1362 0.0963 ( 1254 PWs) bands (ev): -14.0758 -14.0758 -8.3923 -8.3923 0.7891 0.7891 0.8428 0.8428 0.8611 0.8611 3.1177 3.1177 3.6145 3.6145 3.6760 3.6760 12.7592 12.7592 14.5452 14.5453 k = 0.2453 0.1416 0.1001 ( 1257 PWs) bands (ev): -14.0577 -14.0577 -8.4143 -8.4143 0.7986 0.7986 0.8538 0.8538 0.8726 0.8726 3.0456 3.0456 3.5691 3.5691 3.6307 3.6307 12.7377 12.7377 14.6148 14.6148 k = 0.2547 0.1471 0.1040 ( 1257 PWs) bands (ev): -14.0393 -14.0393 -8.4365 -8.4365 0.8085 0.8085 0.8652 0.8652 0.8844 0.8844 2.9736 2.9736 3.5235 3.5235 3.5853 3.5853 12.7184 12.7184 14.6849 14.6849 k = 0.2642 0.1525 0.1078 ( 1251 PWs) bands (ev): -14.0208 -14.0208 -8.4587 -8.4587 0.8189 0.8189 0.8771 0.8771 0.8967 0.8967 2.9020 2.9020 3.4778 3.4778 3.5398 3.5398 12.7011 12.7011 14.7551 14.7552 k = 0.2736 0.1580 0.1117 ( 1251 PWs) bands (ev): -14.0023 -14.0023 -8.4811 -8.4811 0.8299 0.8299 0.8895 0.8895 0.9093 0.9093 2.8310 2.8310 3.4322 3.4322 3.4943 3.4943 12.6858 12.6858 14.8253 14.8255 k = 0.2830 0.1634 0.1155 ( 1251 PWs) bands (ev): -13.9837 -13.9837 -8.5034 -8.5034 0.8414 0.8414 0.9023 0.9023 0.9223 0.9223 2.7605 2.7605 3.3868 3.3868 3.4491 3.4491 12.6725 12.6725 14.8953 14.8954 k = 0.2925 0.1688 0.1194 ( 1254 PWs) bands (ev): -13.9653 -13.9653 -8.5256 -8.5256 0.8534 0.8534 0.9154 0.9154 0.9356 0.9356 2.6909 2.6909 3.3417 3.3417 3.4041 3.4041 12.6611 12.6611 14.9645 14.9646 k = 0.3019 0.1743 0.1232 ( 1254 PWs) bands (ev): -13.9469 -13.9469 -8.5477 -8.5477 0.8661 0.8661 0.9289 0.9289 0.9492 0.9492 2.6221 2.6221 3.2970 3.2970 3.3597 3.3597 12.6515 12.6515 15.0331 15.0334 k = 0.3113 0.1797 0.1271 ( 1254 PWs) bands (ev): -13.9288 -13.9288 -8.5694 -8.5694 0.8793 0.8793 0.9427 0.9427 0.9630 0.9630 2.5544 2.5544 3.2530 3.2530 3.3158 3.3158 12.6436 12.6436 15.1004 15.1008 k = 0.3208 0.1852 0.1309 ( 1266 PWs) bands (ev): -13.9109 -13.9109 -8.5909 -8.5909 0.8932 0.8932 0.9567 0.9567 0.9769 0.9769 2.4879 2.4879 3.2096 3.2096 3.2726 3.2726 12.6373 12.6373 15.1663 15.1667 k = 0.3302 0.1906 0.1348 ( 1272 PWs) bands (ev): -13.8934 -13.8934 -8.6118 -8.6118 0.9078 0.9078 0.9709 0.9709 0.9910 0.9910 2.4226 2.4226 3.1671 3.1671 3.2303 3.2303 12.6326 12.6326 15.2307 15.2312 k = 0.3396 0.1961 0.1387 ( 1260 PWs) bands (ev): -13.8763 -13.8763 -8.6323 -8.6323 0.9231 0.9231 0.9853 0.9853 1.0051 1.0051 2.3587 2.3587 3.1257 3.1257 3.1891 3.1891 12.6292 12.6292 15.2929 15.2936 k = 0.3491 0.2015 0.1425 ( 1254 PWs) bands (ev): -13.8597 -13.8597 -8.6521 -8.6521 0.9391 0.9391 0.9997 0.9997 1.0193 1.0193 2.2962 2.2962 3.0853 3.0853 3.1490 3.1490 12.6271 12.6271 15.3530 15.3538 k = 0.3585 0.2070 0.1464 ( 1254 PWs) bands (ev): -13.8437 -13.8437 -8.6713 -8.6713 0.9557 0.9557 1.0142 1.0142 1.0334 1.0334 2.2352 2.2352 3.0463 3.0463 3.1102 3.1102 12.6260 12.6260 15.4112 15.4116 k = 0.3679 0.2124 0.1502 ( 1254 PWs) bands (ev): -13.8283 -13.8283 -8.6897 -8.6897 0.9730 0.9730 1.0286 1.0286 1.0473 1.0473 2.1760 2.1760 3.0086 3.0086 3.0728 3.0728 12.6259 12.6259 15.4657 15.4659 k = 0.3774 0.2179 0.1541 ( 1254 PWs) bands (ev): -13.8136 -13.8136 -8.7072 -8.7072 0.9909 0.9909 1.0428 1.0428 1.0609 1.0609 2.1185 2.1185 2.9726 2.9726 3.0371 3.0371 12.6266 12.6266 15.5179 15.5183 k = 0.3868 0.2233 0.1579 ( 1251 PWs) bands (ev): -13.7997 -13.7997 -8.7238 -8.7238 1.0093 1.0093 1.0569 1.0569 1.0742 1.0742 2.0629 2.0629 2.9383 2.9383 3.0031 3.0031 12.6280 12.6280 15.5670 15.5677 k = 0.3962 0.2288 0.1618 ( 1251 PWs) bands (ev): -13.7866 -13.7866 -8.7394 -8.7394 1.0281 1.0281 1.0708 1.0708 1.0871 1.0871 2.0093 2.0093 2.9060 2.9060 2.9710 2.9710 12.6300 12.6300 15.6127 15.6136 k = 0.4057 0.2342 0.1656 ( 1251 PWs) bands (ev): -13.7744 -13.7744 -8.7539 -8.7539 1.0470 1.0470 1.0846 1.0846 1.0993 1.0993 1.9578 1.9578 2.8757 2.8757 2.9410 2.9410 12.6323 12.6323 15.6550 15.6561 k = 0.4151 0.2397 0.1695 ( 1251 PWs) bands (ev): -13.7632 -13.7632 -8.7673 -8.7673 1.0656 1.0656 1.0985 1.0985 1.1109 1.1109 1.9087 1.9087 2.8476 2.8476 2.9132 2.9132 12.6348 12.6348 15.6938 15.6948 k = 0.4245 0.2451 0.1733 ( 1251 PWs) bands (ev): -13.7530 -13.7530 -8.7794 -8.7794 1.0830 1.0830 1.1130 1.1130 1.1217 1.1217 1.8622 1.8622 2.8219 2.8219 2.8878 2.8878 12.6375 12.6375 15.7288 15.7288 k = 0.4340 0.2505 0.1772 ( 1242 PWs) bands (ev): -13.7438 -13.7438 -8.7903 -8.7903 1.0984 1.0984 1.1286 1.1286 1.1316 1.1316 1.8187 1.8187 2.7988 2.7988 2.8650 2.8650 12.6402 12.6402 15.7600 15.7601 k = 0.4434 0.2560 0.1810 ( 1242 PWs) bands (ev): -13.7358 -13.7358 -8.7998 -8.7998 1.1112 1.1112 1.1405 1.1405 1.1455 1.1455 1.7783 1.7783 2.7785 2.7785 2.8449 2.8449 12.6428 12.6428 15.7873 15.7890 k = 0.4528 0.2614 0.1849 ( 1242 PWs) bands (ev): -13.7289 -13.7289 -8.8080 -8.8080 1.1214 1.1214 1.1482 1.1482 1.1629 1.1629 1.7418 1.7418 2.7609 2.7609 2.8276 2.8276 12.6451 12.6451 15.8107 15.8122 k = 0.4623 0.2669 0.1887 ( 1242 PWs) bands (ev): -13.7233 -13.7233 -8.8147 -8.8147 1.1294 1.1294 1.1547 1.1547 1.1797 1.1797 1.7098 1.7098 2.7464 2.7464 2.8132 2.8132 12.6472 12.6472 15.8294 15.8312 k = 0.4717 0.2723 0.1926 ( 1242 PWs) bands (ev): -13.7188 -13.7188 -8.8200 -8.8200 1.1355 1.1355 1.1598 1.1598 1.1947 1.1947 1.6832 1.6832 2.7349 2.7349 2.8020 2.8020 12.6488 12.6488 15.8443 15.8460 k = 0.4811 0.2778 0.1964 ( 1236 PWs) bands (ev): -13.7156 -13.7156 -8.8237 -8.8237 1.1399 1.1399 1.1635 1.1635 1.2067 1.2067 1.6630 1.6630 2.7267 2.7267 2.7938 2.7938 12.6501 12.6501 15.8550 15.8557 k = 0.4906 0.2832 0.2003 ( 1227 PWs) bands (ev): -13.7137 -13.7137 -8.8260 -8.8260 1.1425 1.1425 1.1658 1.1658 1.2145 1.2145 1.6503 1.6503 2.7217 2.7217 2.7890 2.7890 12.6508 12.6508 15.8618 15.8637 k = 0.5000 0.2887 0.2041 ( 1224 PWs) bands (ev): -13.7131 -13.7131 -8.8268 -8.8268 1.1433 1.1433 1.1665 1.1665 1.2172 1.2172 1.6460 1.6460 2.7201 2.7201 2.7873 2.7873 12.6511 12.6511 15.8642 15.8652 k = 0.5000 0.2887 0.2041 ( 1224 PWs) bands (ev): -13.7131 -13.7131 -8.8268 -8.8268 1.1433 1.1433 1.1665 1.1665 1.2172 1.2172 1.6460 1.6460 2.7201 2.7201 2.7873 2.7873 12.6511 12.6511 15.8638 15.8654 k = 0.5033 0.2792 0.2095 ( 1228 PWs) bands (ev): -13.7129 -13.7129 -8.8263 -8.8263 1.0941 1.0941 1.1539 1.1539 1.2754 1.2754 1.6385 1.6385 2.7258 2.7258 2.7930 2.7930 12.6526 12.6526 15.8577 15.8581 k = 0.5066 0.2697 0.2149 ( 1233 PWs) bands (ev): -13.7126 -13.7126 -8.8248 -8.8248 1.0116 1.0116 1.1463 1.1463 1.3536 1.3536 1.6175 1.6175 2.7406 2.7406 2.8114 2.8114 12.6571 12.6571 15.8376 15.8378 k = 0.5099 0.2602 0.2202 ( 1238 PWs) bands (ev): -13.7119 -13.7119 -8.8223 -8.8223 0.9255 0.9255 1.1352 1.1352 1.4281 1.4281 1.5882 1.5882 2.7598 2.7598 2.8449 2.8449 12.6646 12.6646 15.8048 15.8048 k = 0.5132 0.2507 0.2256 ( 1238 PWs) bands (ev): -13.7110 -13.7110 -8.8189 -8.8189 0.8377 0.8377 1.1201 1.1201 1.4758 1.4758 1.5750 1.5750 2.7809 2.7809 2.8932 2.8932 12.6750 12.6750 15.7605 15.7605 k = 0.5164 0.2412 0.2310 ( 1238 PWs) bands (ev): -13.7098 -13.7098 -8.8145 -8.8145 0.7487 0.7487 1.1013 1.1013 1.4532 1.4532 1.6238 1.6238 2.8039 2.8039 2.9530 2.9530 12.6881 12.6881 15.7061 15.7061 k = 0.5197 0.2317 0.2364 ( 1236 PWs) bands (ev): -13.7084 -13.7084 -8.8091 -8.8091 0.6586 0.6586 1.0790 1.0790 1.4005 1.4005 1.6968 1.6968 2.8294 2.8294 3.0211 3.0211 12.7038 12.7038 15.6432 15.6432 k = 0.5230 0.2222 0.2417 ( 1237 PWs) bands (ev): -13.7067 -13.7067 -8.8028 -8.8028 0.5676 0.5676 1.0536 1.0536 1.3399 1.3399 1.7737 1.7737 2.8574 2.8574 3.0950 3.0950 12.7220 12.7220 15.5733 15.5733 k = 0.5263 0.2127 0.2471 ( 1235 PWs) bands (ev): -13.7048 -13.7048 -8.7956 -8.7956 0.4758 0.4758 1.0255 1.0255 1.2759 1.2759 1.8512 1.8512 2.8881 2.8881 3.1727 3.1727 12.7422 12.7422 15.4981 15.4981 k = 0.5296 0.2032 0.2525 ( 1235 PWs) bands (ev): -13.7027 -13.7027 -8.7876 -8.7876 0.3834 0.3834 0.9949 0.9949 1.2104 1.2104 1.9285 1.9285 2.9212 2.9212 3.2531 3.2531 12.7643 12.7643 15.4190 15.4190 k = 0.5329 0.1937 0.2578 ( 1235 PWs) bands (ev): -13.7004 -13.7004 -8.7787 -8.7787 0.2905 0.2905 0.9622 0.9622 1.1445 1.1445 2.0053 2.0053 2.9563 2.9563 3.3349 3.3349 12.7878 12.7878 15.3374 15.3374 k = 0.5362 0.1842 0.2632 ( 1235 PWs) bands (ev): -13.6979 -13.6979 -8.7689 -8.7689 0.1973 0.1973 0.9278 0.9278 1.0789 1.0789 2.0816 2.0816 2.9933 2.9933 3.4175 3.4175 12.8122 12.8122 15.2548 15.2548 k = 0.5395 0.1747 0.2686 ( 1237 PWs) bands (ev): -13.6951 -13.6951 -8.7584 -8.7584 0.1040 0.1040 0.8918 0.8918 1.0142 1.0142 2.1571 2.1571 3.0318 3.0318 3.5000 3.5000 12.8369 12.8369 15.1726 15.1726 k = 0.5428 0.1652 0.2740 ( 1239 PWs) bands (ev): -13.6922 -13.6922 -8.7472 -8.7472 0.0108 0.0108 0.8546 0.8546 0.9507 0.9507 2.2319 2.2319 3.0716 3.0716 3.5822 3.5822 12.8612 12.8612 15.0920 15.0920 k = 0.5461 0.1557 0.2793 ( 1237 PWs) bands (ev): -13.6892 -13.6892 -8.7352 -8.7352 -0.0820 -0.0820 0.8162 0.8162 0.8889 0.8889 2.3059 2.3059 3.1125 3.1125 3.6634 3.6634 12.8842 12.8842 15.0146 15.0146 k = 0.5493 0.1462 0.2847 ( 1243 PWs) bands (ev): -13.6860 -13.6860 -8.7226 -8.7226 -0.1742 -0.1742 0.7765 0.7765 0.8291 0.8291 2.3790 2.3790 3.1542 3.1542 3.7433 3.7433 12.9049 12.9049 14.9417 14.9417 k = 0.5526 0.1367 0.2901 ( 1239 PWs) bands (ev): -13.6826 -13.6826 -8.7094 -8.7094 -0.2656 -0.2656 0.7350 0.7350 0.7724 0.7724 2.4512 2.4512 3.1966 3.1966 3.8217 3.8217 12.9222 12.9222 14.8748 14.8748 k = 0.5559 0.1272 0.2954 ( 1239 PWs) bands (ev): -13.6792 -13.6792 -8.6957 -8.6957 -0.3560 -0.3560 0.6904 0.6904 0.7202 0.7202 2.5225 2.5225 3.2393 3.2393 3.8982 3.8982 12.9347 12.9347 14.8156 14.8156 k = 0.5592 0.1177 0.3008 ( 1239 PWs) bands (ev): -13.6757 -13.6757 -8.6814 -8.6814 -0.4450 -0.4450 0.6418 0.6418 0.6738 0.6738 2.5928 2.5928 3.2824 3.2824 3.9726 3.9726 12.9413 12.9413 14.7654 14.7654 k = 0.5625 0.1083 0.3062 ( 1249 PWs) bands (ev): -13.6721 -13.6721 -8.6668 -8.6668 -0.5326 -0.5326 0.5910 0.5910 0.6314 0.6314 2.6620 2.6620 3.3255 3.3255 4.0446 4.0446 12.9405 12.9405 14.7258 14.7258 k = 0.5658 0.0988 0.3116 ( 1247 PWs) bands (ev): -13.6685 -13.6685 -8.6518 -8.6518 -0.6183 -0.6183 0.5403 0.5403 0.5909 0.5909 2.7301 2.7301 3.3687 3.3687 4.1142 4.1142 12.9315 12.9315 14.6979 14.6979 k = 0.5691 0.0893 0.3169 ( 1245 PWs) bands (ev): -13.6648 -13.6648 -8.6364 -8.6364 -0.7021 -0.7021 0.4908 0.4908 0.5514 0.5514 2.7971 2.7971 3.4117 3.4117 4.1811 4.1811 12.9134 12.9134 14.6824 14.6824 k = 0.5724 0.0798 0.3223 ( 1245 PWs) bands (ev): -13.6611 -13.6611 -8.6209 -8.6209 -0.7836 -0.7836 0.4428 0.4428 0.5126 0.5126 2.8628 2.8628 3.4545 3.4545 4.2452 4.2452 12.8861 12.8861 14.6796 14.6796 k = 0.5757 0.0703 0.3277 ( 1245 PWs) bands (ev): -13.6575 -13.6575 -8.6052 -8.6052 -0.8627 -0.8627 0.3964 0.3964 0.4746 0.4746 2.9274 2.9274 3.4969 3.4969 4.3064 4.3064 12.8497 12.8497 14.6894 14.6894 k = 0.5789 0.0608 0.3330 ( 1241 PWs) bands (ev): -13.6539 -13.6539 -8.5894 -8.5894 -0.9392 -0.9392 0.3518 0.3518 0.4372 0.4372 2.9906 2.9906 3.5389 3.5389 4.3645 4.3645 12.8048 12.8048 14.7110 14.7110 k = 0.5822 0.0513 0.3384 ( 1244 PWs) bands (ev): -13.6504 -13.6504 -8.5735 -8.5735 -1.0128 -1.0128 0.3090 0.3090 0.4006 0.4006 3.0526 3.0526 3.5804 3.5804 4.4193 4.4193 12.7525 12.7525 14.7434 14.7434 k = 0.5855 0.0418 0.3438 ( 1244 PWs) bands (ev): -13.6470 -13.6470 -8.5578 -8.5578 -1.0834 -1.0834 0.2679 0.2679 0.3648 0.3648 3.1131 3.1131 3.6213 3.6213 4.4709 4.4709 12.6937 12.6937 14.7853 14.7853 k = 0.5888 0.0323 0.3492 ( 1244 PWs) bands (ev): -13.6437 -13.6437 -8.5421 -8.5421 -1.1508 -1.1508 0.2287 0.2287 0.3299 0.3299 3.1723 3.1723 3.6615 3.6615 4.5191 4.5191 12.6296 12.6296 14.8356 14.8356 k = 0.5921 0.0228 0.3545 ( 1244 PWs) bands (ev): -13.6405 -13.6405 -8.5267 -8.5267 -1.2147 -1.2147 0.1912 0.1912 0.2959 0.2959 3.2300 3.2300 3.7011 3.7011 4.5638 4.5638 12.5614 12.5614 14.8929 14.8929 k = 0.5954 0.0133 0.3599 ( 1246 PWs) bands (ev): -13.6375 -13.6375 -8.5115 -8.5115 -1.2751 -1.2751 0.1555 0.1555 0.2628 0.2628 3.2863 3.2863 3.7399 3.7399 4.6049 4.6049 12.4900 12.4900 14.9560 14.9560 k = 0.5987 0.0038 0.3653 ( 1244 PWs) bands (ev): -13.6348 -13.6348 -8.4967 -8.4967 -1.3317 -1.3317 0.1215 0.1215 0.2308 0.2308 3.3412 3.3412 3.7780 3.7780 4.6424 4.6424 12.4164 12.4164 15.0238 15.0238 k = 0.6020-0.0057 0.3706 ( 1242 PWs) bands (ev): -13.6322 -13.6322 -8.4823 -8.4823 -1.3843 -1.3843 0.0893 0.0893 0.1997 0.1997 3.3945 3.3945 3.8152 3.8152 4.6763 4.6763 12.3413 12.3413 15.0954 15.0954 k = 0.6053-0.0152 0.3760 ( 1242 PWs) bands (ev): -13.6299 -13.6299 -8.4683 -8.4683 -1.4330 -1.4330 0.0589 0.0589 0.1698 0.1698 3.4463 3.4463 3.8516 3.8516 4.7064 4.7064 12.2654 12.2654 15.1698 15.1698 k = 0.6086-0.0247 0.3814 ( 1244 PWs) bands (ev): -13.6280 -13.6280 -8.4549 -8.4549 -1.4774 -1.4774 0.0302 0.0302 0.1410 0.1410 3.4965 3.4965 3.8870 3.8870 4.7327 4.7327 12.1893 12.1893 15.2461 15.2461 k = 0.6118-0.0342 0.3868 ( 1248 PWs) bands (ev): -13.6263 -13.6263 -8.4422 -8.4422 -1.5175 -1.5175 0.0032 0.0032 0.1134 0.1134 3.5452 3.5452 3.9216 3.9216 4.7551 4.7551 12.1134 12.1134 15.3238 15.3238 k = 0.6151-0.0437 0.3921 ( 1248 PWs) bands (ev): -13.6249 -13.6249 -8.4300 -8.4300 -1.5532 -1.5532 -0.0221 -0.0221 0.0870 0.0870 3.5924 3.5924 3.9552 3.9552 4.7738 4.7738 12.0382 12.0382 15.4021 15.4021 k = 0.6184-0.0532 0.3975 ( 1246 PWs) bands (ev): -13.6240 -13.6240 -8.4186 -8.4186 -1.5843 -1.5843 -0.0458 -0.0458 0.0618 0.0618 3.6380 3.6380 3.9879 3.9879 4.7886 4.7886 11.9639 11.9639 15.4804 15.4804 k = 0.6217-0.0627 0.4029 ( 1250 PWs) bands (ev): -13.6234 -13.6234 -8.4079 -8.4079 -1.6108 -1.6108 -0.0677 -0.0677 0.0378 0.0378 3.6820 3.6820 4.0196 4.0196 4.7995 4.7995 11.8911 11.8911 15.5583 15.5583 k = 0.6250-0.0722 0.4082 ( 1250 PWs) bands (ev): -13.6232 -13.6232 -8.3980 -8.3980 -1.6325 -1.6325 -0.0881 -0.0881 0.0151 0.0151 3.7244 3.7244 4.0503 4.0503 4.8066 4.8066 11.8197 11.8197 15.6351 15.6351 k = 0.6250-0.0722 0.4082 ( 1250 PWs) bands (ev): -13.6232 -13.6232 -8.3980 -8.3980 -1.6325 -1.6325 -0.0881 -0.0881 0.0151 0.0151 3.7244 3.7244 4.0503 4.0503 4.8066 4.8066 11.8197 11.8197 15.6351 15.6351 k = 0.6193-0.0689 0.4175 ( 1250 PWs) bands (ev): -13.6232 -13.6232 -8.3980 -8.3980 -1.6318 -1.6318 -0.1299 -0.1299 0.0578 0.0578 3.7092 3.7092 4.0636 4.0636 4.8065 4.8065 11.8234 11.8234 15.6248 15.6248 k = 0.6136-0.0656 0.4268 ( 1248 PWs) bands (ev): -13.6229 -13.6229 -8.3978 -8.3978 -1.6297 -1.6297 -0.1996 -0.1996 0.1303 0.1303 3.6692 3.6692 4.0976 4.0976 4.8062 4.8062 11.8343 11.8343 15.5945 15.5945 k = 0.6080-0.0623 0.4361 ( 1244 PWs) bands (ev): -13.6226 -13.6226 -8.3977 -8.3977 -1.6262 -1.6262 -0.2726 -0.2726 0.2078 0.2078 3.6141 3.6141 4.1427 4.1427 4.8056 4.8056 11.8524 11.8524 15.5455 15.5455 k = 0.6023-0.0590 0.4454 ( 1248 PWs) bands (ev): -13.6222 -13.6222 -8.3974 -8.3974 -1.6212 -1.6212 -0.3455 -0.3455 0.2872 0.2872 3.5504 3.5504 4.1926 4.1926 4.8049 4.8049 11.8777 11.8777 15.4800 15.4800 k = 0.5966-0.0558 0.4546 ( 1246 PWs) bands (ev): -13.6216 -13.6216 -8.3971 -8.3971 -1.6149 -1.6149 -0.4176 -0.4176 0.3673 0.3673 3.4815 3.4815 4.2438 4.2438 4.8039 4.8039 11.9100 11.9100 15.4005 15.4005 k = 0.5909-0.0525 0.4639 ( 1250 PWs) bands (ev): -13.6209 -13.6209 -8.3967 -8.3967 -1.6072 -1.6072 -0.4883 -0.4883 0.4479 0.4479 3.4093 3.4093 4.2947 4.2947 4.8028 4.8028 11.9493 11.9493 15.3091 15.3091 k = 0.5852-0.0492 0.4732 ( 1250 PWs) bands (ev): -13.6201 -13.6201 -8.3963 -8.3963 -1.5982 -1.5982 -0.5574 -0.5574 0.5286 0.5286 3.3349 3.3349 4.3442 4.3442 4.8014 4.8014 11.9954 11.9954 15.2083 15.2083 k = 0.5795-0.0459 0.4825 ( 1251 PWs) bands (ev): -13.6192 -13.6192 -8.3959 -8.3959 -1.5877 -1.5877 -0.6248 -0.6248 0.6091 0.6091 3.2591 3.2591 4.3918 4.3918 4.7999 4.7999 12.0482 12.0482 15.0998 15.0998 k = 0.5739-0.0426 0.4918 ( 1251 PWs) bands (ev): -13.6182 -13.6182 -8.3954 -8.3954 -1.5759 -1.5759 -0.6902 -0.6902 0.6891 0.6891 3.1825 3.1825 4.4370 4.4370 4.7981 4.7981 12.1076 12.1076 14.9853 14.9853 k = 0.5682-0.0394 0.5010 ( 1251 PWs) bands (ev): -13.6172 -13.6172 -8.3949 -8.3949 -1.5628 -1.5628 -0.7536 -0.7536 0.7684 0.7684 3.1056 3.1056 4.4797 4.4797 4.7962 4.7962 12.1732 12.1732 14.8663 14.8663 k = 0.5625-0.0361 0.5103 ( 1251 PWs) bands (ev): -13.6161 -13.6161 -8.3944 -8.3944 -1.5483 -1.5483 -0.8148 -0.8148 0.8467 0.8467 3.0289 3.0289 4.5196 4.5196 4.7940 4.7940 12.2449 12.2449 14.7439 14.7439 k = 0.5568-0.0328 0.5196 ( 1251 PWs) bands (ev): -13.6150 -13.6150 -8.3938 -8.3938 -1.5326 -1.5326 -0.8736 -0.8736 0.9235 0.9235 2.9529 2.9529 4.5566 4.5566 4.7917 4.7917 12.3224 12.3224 14.6190 14.6190 k = 0.5511-0.0295 0.5289 ( 1245 PWs) bands (ev): -13.6139 -13.6139 -8.3933 -8.3933 -1.5156 -1.5156 -0.9299 -0.9299 0.9984 0.9984 2.8784 2.8784 4.5906 4.5906 4.7892 4.7892 12.4056 12.4056 14.4923 14.4923 k = 0.5455-0.0262 0.5381 ( 1240 PWs) bands (ev): -13.6128 -13.6128 -8.3928 -8.3928 -1.4973 -1.4973 -0.9837 -0.9837 1.0708 1.0708 2.8059 2.8059 4.6215 4.6215 4.7865 4.7865 12.4941 12.4941 14.3646 14.3646 k = 0.5398-0.0230 0.5474 ( 1236 PWs) bands (ev): -13.6118 -13.6118 -8.3924 -8.3924 -1.4778 -1.4778 -1.0348 -1.0348 1.1400 1.1400 2.7363 2.7363 4.6493 4.6493 4.7837 4.7837 12.5876 12.5876 14.2364 14.2364 k = 0.5341-0.0197 0.5567 ( 1236 PWs) bands (ev): -13.6108 -13.6108 -8.3919 -8.3919 -1.4570 -1.4570 -1.0831 -1.0831 1.2049 1.2049 2.6707 2.6707 4.6738 4.6738 4.7808 4.7808 12.6859 12.6859 14.1081 14.1081 k = 0.5284-0.0164 0.5660 ( 1233 PWs) bands (ev): -13.6099 -13.6099 -8.3916 -8.3916 -1.4351 -1.4351 -1.1285 -1.1285 1.2645 1.2645 2.6103 2.6103 4.6951 4.6951 4.7778 4.7778 12.7886 12.7886 13.9802 13.9802 k = 0.5227-0.0131 0.5753 ( 1234 PWs) bands (ev): -13.6090 -13.6090 -8.3913 -8.3913 -1.4121 -1.4121 -1.1709 -1.1709 1.3172 1.3172 2.5568 2.5568 4.7130 4.7130 4.7748 4.7748 12.8954 12.8954 13.8529 13.8529 k = 0.5170-0.0098 0.5845 ( 1234 PWs) bands (ev): -13.6084 -13.6084 -8.3910 -8.3910 -1.3880 -1.3880 -1.2101 -1.2101 1.3612 1.3612 2.5120 2.5120 4.7274 4.7274 4.7719 4.7719 13.0060 13.0060 13.7267 13.7267 k = 0.5114-0.0066 0.5938 ( 1232 PWs) bands (ev): -13.6079 -13.6079 -8.3908 -8.3908 -1.3628 -1.3628 -1.2461 -1.2461 1.3945 1.3945 2.4781 2.4781 4.7379 4.7379 4.7695 4.7695 13.1199 13.1199 13.6018 13.6018 k = 0.5057-0.0033 0.6031 ( 1232 PWs) bands (ev): -13.6075 -13.6075 -8.3907 -8.3907 -1.3368 -1.3368 -1.2786 -1.2786 1.4153 1.4153 2.4568 2.4568 4.7443 4.7443 4.7681 4.7681 13.2368 13.2368 13.4784 13.4784 k = 0.5000 0.0000 0.6124 ( 1232 PWs) bands (ev): -13.6074 -13.6074 -8.3907 -8.3907 -1.3151 -1.3151 -1.3026 -1.3026 1.4223 1.4223 2.4496 2.4496 4.7462 4.7462 4.7678 4.7678 13.3517 13.3517 13.3614 13.3614 k = 0.5000 0.0000 0.6124 ( 1232 PWs) bands (ev): -13.6074 -13.6074 -8.3907 -8.3907 -1.3151 -1.3151 -1.3026 -1.3026 1.4223 1.4223 2.4496 2.4496 4.7462 4.7462 4.7678 4.7678 13.3517 13.3517 13.3614 13.3614 k = 0.5000 0.0066 0.6031 ( 1232 PWs) bands (ev): -13.6075 -13.6075 -8.3913 -8.3913 -1.3131 -1.3131 -1.3006 -1.3006 1.4222 1.4222 2.4492 2.4492 4.7444 4.7444 4.7661 4.7661 13.3524 13.3524 13.3623 13.3623 k = 0.5000 0.0131 0.5938 ( 1232 PWs) bands (ev): -13.6080 -13.6080 -8.3932 -8.3932 -1.3074 -1.3074 -1.2945 -1.2945 1.4218 1.4218 2.4479 2.4479 4.7390 4.7390 4.7611 4.7611 13.3531 13.3531 13.3664 13.3664 k = 0.5000 0.0197 0.5845 ( 1234 PWs) bands (ev): -13.6086 -13.6086 -8.3963 -8.3963 -1.2982 -1.2982 -1.2840 -1.2840 1.4211 1.4211 2.4458 2.4458 4.7296 4.7296 4.7532 4.7532 13.3525 13.3525 13.3750 13.3750 k = 0.5000 0.0262 0.5753 ( 1240 PWs) bands (ev): -13.6096 -13.6096 -8.4007 -8.4007 -1.2861 -1.2861 -1.2687 -1.2687 1.4201 1.4201 2.4428 2.4428 4.7158 4.7158 4.7428 4.7428 13.3505 13.3505 13.3881 13.3881 k = 0.5000 0.0328 0.5660 ( 1238 PWs) bands (ev): -13.6108 -13.6108 -8.4063 -8.4063 -1.2711 -1.2711 -1.2484 -1.2484 1.4189 1.4189 2.4389 2.4389 4.6974 4.6974 4.7303 4.7303 13.3476 13.3476 13.4052 13.4052 k = 0.5000 0.0394 0.5567 ( 1236 PWs) bands (ev): -13.6123 -13.6123 -8.4130 -8.4130 -1.2533 -1.2533 -1.2234 -1.2234 1.4174 1.4174 2.4342 2.4342 4.6743 4.6743 4.7156 4.7156 13.3438 13.3438 13.4264 13.4264 k = 0.5000 0.0459 0.5474 ( 1236 PWs) bands (ev): -13.6140 -13.6140 -8.4208 -8.4208 -1.2325 -1.2325 -1.1936 -1.1936 1.4157 1.4157 2.4287 2.4287 4.6468 4.6468 4.6988 4.6988 13.3391 13.3391 13.4514 13.4514 k = 0.5000 0.0525 0.5381 ( 1234 PWs) bands (ev): -13.6160 -13.6160 -8.4296 -8.4296 -1.2088 -1.2088 -1.1594 -1.1594 1.4138 1.4138 2.4224 2.4224 4.6149 4.6149 4.6796 4.6796 13.3335 13.3335 13.4803 13.4803 k = 0.5000 0.0590 0.5289 ( 1236 PWs) bands (ev): -13.6182 -13.6182 -8.4395 -8.4395 -1.1821 -1.1821 -1.1208 -1.1208 1.4116 1.4116 2.4153 2.4153 4.5789 4.5789 4.6579 4.6579 13.3269 13.3269 13.5131 13.5131 k = 0.5000 0.0656 0.5196 ( 1240 PWs) bands (ev): -13.6206 -13.6206 -8.4502 -8.4502 -1.1524 -1.1524 -1.0780 -1.0780 1.4092 1.4092 2.4074 2.4074 4.5390 4.5390 4.6339 4.6339 13.3193 13.3193 13.5497 13.5497 k = 0.5000 0.0722 0.5103 ( 1234 PWs) bands (ev): -13.6232 -13.6232 -8.4618 -8.4618 -1.1197 -1.1197 -1.0310 -1.0310 1.4067 1.4067 2.3988 2.3988 4.4953 4.4953 4.6073 4.6073 13.3106 13.3106 13.5901 13.5901 k = 0.5000 0.0787 0.5010 ( 1238 PWs) bands (ev): -13.6260 -13.6260 -8.4742 -8.4742 -1.0841 -1.0841 -0.9800 -0.9800 1.4039 1.4039 2.3893 2.3893 4.4479 4.4479 4.5782 4.5782 13.3007 13.3007 13.6343 13.6343 k = 0.5000 0.0853 0.4918 ( 1238 PWs) bands (ev): -13.6290 -13.6290 -8.4873 -8.4873 -1.0456 -1.0456 -0.9251 -0.9251 1.4011 1.4011 2.3792 2.3792 4.3972 4.3972 4.5465 4.5465 13.2896 13.2896 13.6822 13.6822 k = 0.5000 0.0919 0.4825 ( 1238 PWs) bands (ev): -13.6321 -13.6321 -8.5010 -8.5010 -1.0043 -1.0043 -0.8665 -0.8665 1.3981 1.3981 2.3683 2.3683 4.3431 4.3431 4.5122 4.5122 13.2771 13.2771 13.7339 13.7339 k = 0.5000 0.0984 0.4732 ( 1240 PWs) bands (ev): -13.6354 -13.6354 -8.5152 -8.5152 -0.9601 -0.9601 -0.8043 -0.8043 1.3950 1.3950 2.3566 2.3566 4.2860 4.2860 4.4753 4.4753 13.2633 13.2633 13.7891 13.7891 k = 0.5000 0.1050 0.4639 ( 1238 PWs) bands (ev): -13.6388 -13.6388 -8.5298 -8.5298 -0.9132 -0.9132 -0.7387 -0.7387 1.3918 1.3918 2.3442 2.3442 4.2260 4.2260 4.4358 4.4358 13.2480 13.2480 13.8479 13.8479 k = 0.5000 0.1115 0.4546 ( 1240 PWs) bands (ev): -13.6424 -13.6424 -8.5449 -8.5449 -0.8636 -0.8636 -0.6697 -0.6697 1.3885 1.3885 2.3310 2.3310 4.1634 4.1634 4.3937 4.3937 13.2313 13.2313 13.9101 13.9101 k = 0.5000 0.1181 0.4454 ( 1240 PWs) bands (ev): -13.6460 -13.6460 -8.5601 -8.5601 -0.8113 -0.8113 -0.5977 -0.5977 1.3853 1.3853 2.3170 2.3170 4.0984 4.0984 4.3490 4.3490 13.2130 13.2130 13.9758 13.9758 k = 0.5000 0.1247 0.4361 ( 1246 PWs) bands (ev): -13.6496 -13.6496 -8.5756 -8.5756 -0.7564 -0.7564 -0.5228 -0.5228 1.3820 1.3820 2.3023 2.3023 4.0311 4.0311 4.3016 4.3016 13.1933 13.1933 14.0447 14.0447 k = 0.5000 0.1312 0.4268 ( 1244 PWs) bands (ev): -13.6534 -13.6534 -8.5912 -8.5912 -0.6991 -0.6991 -0.4450 -0.4450 1.3789 1.3789 2.2866 2.2866 3.9620 3.9620 4.2516 4.2516 13.1720 13.1720 14.1167 14.1167 k = 0.5000 0.1378 0.4175 ( 1244 PWs) bands (ev): -13.6571 -13.6571 -8.6067 -8.6067 -0.6392 -0.6392 -0.3648 -0.3648 1.3758 1.3758 2.2700 2.2700 3.8912 3.8912 4.1990 4.1990 13.1493 13.1493 14.1918 14.1918 k = 0.5000 0.1443 0.4082 ( 1244 PWs) bands (ev): -13.6609 -13.6609 -8.6223 -8.6223 -0.5770 -0.5770 -0.2821 -0.2821 1.3728 1.3728 2.2524 2.2524 3.8191 3.8191 4.1438 4.1438 13.1251 13.1251 14.2696 14.2696 k = 0.5000 0.1509 0.3990 ( 1244 PWs) bands (ev): -13.6647 -13.6647 -8.6377 -8.6377 -0.5125 -0.5125 -0.1973 -0.1973 1.3700 1.3700 2.2336 2.2336 3.7459 3.7459 4.0861 4.0861 13.0997 13.0997 14.3502 14.3502 k = 0.5000 0.1575 0.3897 ( 1244 PWs) bands (ev): -13.6684 -13.6684 -8.6528 -8.6528 -0.4457 -0.4457 -0.1106 -0.1106 1.3674 1.3674 2.2136 2.2136 3.6722 3.6722 4.0259 4.0259 13.0731 13.0731 14.4331 14.4331 k = 0.5000 0.1640 0.3804 ( 1242 PWs) bands (ev): -13.6721 -13.6721 -8.6677 -8.6677 -0.3768 -0.3768 -0.0222 -0.0222 1.3651 1.3651 2.1921 2.1921 3.5981 3.5981 3.9633 3.9633 13.0455 13.0455 14.5183 14.5183 k = 0.5000 0.1706 0.3711 ( 1242 PWs) bands (ev): -13.6757 -13.6757 -8.6823 -8.6823 -0.3058 -0.3058 0.0676 0.0676 1.3633 1.3633 2.1689 2.1689 3.5242 3.5242 3.8983 3.8983 13.0170 13.0170 14.6055 14.6055 k = 0.5000 0.1771 0.3619 ( 1240 PWs) bands (ev): -13.6793 -13.6793 -8.6964 -8.6964 -0.2329 -0.2329 0.1585 0.1585 1.3619 1.3619 2.1438 2.1438 3.4510 3.4510 3.8311 3.8311 12.9879 12.9879 14.6943 14.6943 k = 0.5000 0.1837 0.3526 ( 1240 PWs) bands (ev): -13.6827 -13.6827 -8.7101 -8.7101 -0.1581 -0.1581 0.2501 0.2501 1.3611 1.3611 2.1166 2.1166 3.3788 3.3788 3.7619 3.7619 12.9585 12.9585 14.7845 14.7845 k = 0.5000 0.1903 0.3433 ( 1238 PWs) bands (ev): -13.6861 -13.6861 -8.7232 -8.7232 -0.0815 -0.0815 0.3421 0.3421 1.3610 1.3610 2.0868 2.0868 3.3083 3.3083 3.6906 3.6906 12.9289 12.9289 14.8756 14.8756 k = 0.5000 0.1968 0.3340 ( 1238 PWs) bands (ev): -13.6893 -13.6893 -8.7357 -8.7357 -0.0032 -0.0032 0.4339 0.4339 1.3620 1.3620 2.0541 2.0541 3.2401 3.2401 3.6176 3.6176 12.8995 12.8995 14.9672 14.9672 k = 0.5000 0.2034 0.3247 ( 1238 PWs) bands (ev): -13.6923 -13.6923 -8.7476 -8.7476 0.0766 0.0766 0.5249 0.5249 1.3642 1.3642 2.0181 2.0181 3.1747 3.1747 3.5431 3.5431 12.8705 12.8705 15.0590 15.0590 k = 0.5000 0.2099 0.3155 ( 1236 PWs) bands (ev): -13.6952 -13.6952 -8.7588 -8.7588 0.1578 0.1578 0.6144 0.6144 1.3681 1.3681 1.9785 1.9785 3.1126 3.1126 3.4673 3.4673 12.8423 12.8423 15.1502 15.1502 k = 0.5000 0.2165 0.3062 ( 1238 PWs) bands (ev): -13.6979 -13.6979 -8.7692 -8.7692 0.2403 0.2403 0.7015 0.7015 1.3742 1.3742 1.9349 1.9349 3.0546 3.0546 3.3907 3.3907 12.8151 12.8151 15.2402 15.2402 k = 0.5000 0.2231 0.2969 ( 1238 PWs) bands (ev): -13.7005 -13.7005 -8.7789 -8.7789 0.3239 0.3239 0.7849 0.7849 1.3832 1.3832 1.8870 1.8870 3.0009 3.0009 3.3136 3.3136 12.7892 12.7892 15.3283 15.3283 k = 0.5000 0.2296 0.2876 ( 1238 PWs) bands (ev): -13.7028 -13.7028 -8.7878 -8.7878 0.4086 0.4086 0.8629 0.8629 1.3962 1.3962 1.8347 1.8347 2.9521 2.9521 3.2367 3.2367 12.7648 12.7648 15.4137 15.4137 k = 0.5000 0.2362 0.2784 ( 1232 PWs) bands (ev): -13.7049 -13.7049 -8.7958 -8.7958 0.4941 0.4941 0.9337 0.9337 1.4144 1.4144 1.7779 1.7779 2.9083 2.9083 3.1607 3.1607 12.7423 12.7423 15.4954 15.4954 k = 0.5000 0.2427 0.2691 ( 1236 PWs) bands (ev): -13.7068 -13.7068 -8.8030 -8.8030 0.5803 0.5803 0.9952 0.9952 1.4388 1.4388 1.7167 1.7167 2.8696 2.8696 3.0865 3.0865 12.7218 12.7218 15.5722 15.5722 k = 0.5000 0.2493 0.2598 ( 1234 PWs) bands (ev): -13.7084 -13.7084 -8.8092 -8.8092 0.6669 0.6669 1.0457 1.0457 1.4697 1.4697 1.6515 1.6515 2.8360 2.8360 3.0157 3.0157 12.7036 12.7036 15.6429 15.6429 k = 0.5000 0.2559 0.2505 ( 1238 PWs) bands (ev): -13.7098 -13.7098 -8.8145 -8.8145 0.7537 0.7537 1.0848 1.0848 1.5053 1.5053 1.5833 1.5833 2.8070 2.8070 2.9498 2.9498 12.6879 12.6879 15.7063 15.7063 k = 0.5000 0.2624 0.2412 ( 1238 PWs) bands (ev): -13.7110 -13.7110 -8.8189 -8.8189 0.8405 0.8405 1.1134 1.1134 1.5044 1.5044 1.5508 1.5508 2.7820 2.7820 2.8916 2.8916 12.6748 12.6748 15.7608 15.7608 k = 0.5000 0.2690 0.2320 ( 1236 PWs) bands (ev): -13.7119 -13.7119 -8.8224 -8.8224 0.9269 0.9269 1.1331 1.1331 1.4312 1.4312 1.5861 1.5861 2.7600 2.7600 2.8443 2.8443 12.6646 12.6646 15.8050 15.8051 k = 0.5000 0.2756 0.2227 ( 1234 PWs) bands (ev): -13.7126 -13.7126 -8.8248 -8.8248 1.0122 1.0122 1.1460 1.1460 1.3536 1.3536 1.6175 1.6175 2.7405 2.7405 2.8112 2.8112 12.6571 12.6571 15.8378 15.8378 k = 0.5000 0.2821 0.2134 ( 1226 PWs) bands (ev): -13.7129 -13.7129 -8.8263 -8.8263 1.0943 1.0943 1.1539 1.1539 1.2752 1.2752 1.6386 1.6386 2.7257 2.7257 2.7930 2.7930 12.6526 12.6526 15.8578 15.8580 k = 0.5000 0.2887 0.2041 ( 1224 PWs) bands (ev): -13.7131 -13.7131 -8.8268 -8.8268 1.1433 1.1433 1.1665 1.1665 1.2172 1.2172 1.6460 1.6460 2.7201 2.7201 2.7873 2.7873 12.6511 12.6511 15.8636 15.8640 k = 0.5000 0.2887 0.2041 ( 1224 PWs) bands (ev): -13.7131 -13.7131 -8.8268 -8.8268 1.1433 1.1433 1.1665 1.1665 1.2172 1.2172 1.6460 1.6460 2.7201 2.7201 2.7873 2.7873 12.6511 12.6511 15.8635 15.8649 k = 0.4967 0.2868 0.2149 ( 1228 PWs) bands (ev): -13.7129 -13.7129 -8.8263 -8.8263 1.0941 1.0941 1.1539 1.1539 1.2754 1.2754 1.6385 1.6385 2.7258 2.7258 2.7930 2.7930 12.6526 12.6526 15.8577 15.8578 k = 0.4934 0.2849 0.2256 ( 1233 PWs) bands (ev): -13.7126 -13.7126 -8.8248 -8.8248 1.0116 1.0116 1.1463 1.1463 1.3536 1.3536 1.6175 1.6175 2.7406 2.7406 2.8114 2.8114 12.6571 12.6571 15.8376 15.8376 k = 0.4901 0.2830 0.2364 ( 1238 PWs) bands (ev): -13.7119 -13.7119 -8.8223 -8.8223 0.9255 0.9255 1.1352 1.1352 1.4281 1.4281 1.5882 1.5882 2.7598 2.7598 2.8449 2.8449 12.6646 12.6646 15.8048 15.8048 k = 0.4868 0.2811 0.2471 ( 1238 PWs) bands (ev): -13.7110 -13.7110 -8.8189 -8.8189 0.8377 0.8377 1.1201 1.1201 1.4758 1.4758 1.5750 1.5750 2.7809 2.7809 2.8931 2.8931 12.6750 12.6750 15.7605 15.7605 k = 0.4836 0.2792 0.2578 ( 1238 PWs) bands (ev): -13.7098 -13.7098 -8.8145 -8.8145 0.7487 0.7487 1.1013 1.1013 1.4532 1.4532 1.6238 1.6238 2.8039 2.8039 2.9530 2.9530 12.6881 12.6881 15.7061 15.7061 k = 0.4803 0.2773 0.2686 ( 1236 PWs) bands (ev): -13.7084 -13.7084 -8.8091 -8.8091 0.6586 0.6586 1.0790 1.0790 1.4005 1.4005 1.6968 1.6968 2.8294 2.8294 3.0211 3.0211 12.7038 12.7038 15.6432 15.6432 k = 0.4770 0.2754 0.2793 ( 1237 PWs) bands (ev): -13.7067 -13.7067 -8.8028 -8.8028 0.5676 0.5676 1.0536 1.0536 1.3399 1.3399 1.7737 1.7737 2.8574 2.8574 3.0950 3.0950 12.7220 12.7220 15.5733 15.5733 k = 0.4737 0.2735 0.2901 ( 1235 PWs) bands (ev): -13.7048 -13.7048 -8.7956 -8.7956 0.4758 0.4758 1.0255 1.0255 1.2759 1.2759 1.8512 1.8512 2.8881 2.8881 3.1727 3.1727 12.7422 12.7422 15.4981 15.4981 k = 0.4704 0.2716 0.3008 ( 1235 PWs) bands (ev): -13.7027 -13.7027 -8.7876 -8.7876 0.3834 0.3834 0.9949 0.9949 1.2104 1.2104 1.9285 1.9285 2.9212 2.9212 3.2531 3.2531 12.7643 12.7643 15.4190 15.4190 k = 0.4671 0.2697 0.3116 ( 1235 PWs) bands (ev): -13.7004 -13.7004 -8.7787 -8.7787 0.2905 0.2905 0.9622 0.9622 1.1445 1.1445 2.0053 2.0053 2.9563 2.9563 3.3349 3.3349 12.7878 12.7878 15.3374 15.3374 k = 0.4638 0.2678 0.3223 ( 1235 PWs) bands (ev): -13.6979 -13.6979 -8.7689 -8.7689 0.1973 0.1973 0.9278 0.9278 1.0789 1.0789 2.0816 2.0816 2.9933 2.9933 3.4175 3.4175 12.8122 12.8122 15.2548 15.2548 k = 0.4605 0.2659 0.3330 ( 1237 PWs) bands (ev): -13.6951 -13.6951 -8.7584 -8.7584 0.1040 0.1040 0.8918 0.8918 1.0142 1.0142 2.1571 2.1571 3.0318 3.0318 3.5000 3.5000 12.8369 12.8369 15.1726 15.1726 k = 0.4572 0.2640 0.3438 ( 1239 PWs) bands (ev): -13.6922 -13.6922 -8.7472 -8.7472 0.0108 0.0108 0.8546 0.8546 0.9507 0.9507 2.2319 2.2319 3.0716 3.0716 3.5822 3.5822 12.8612 12.8612 15.0920 15.0920 k = 0.4539 0.2621 0.3545 ( 1237 PWs) bands (ev): -13.6892 -13.6892 -8.7352 -8.7352 -0.0820 -0.0820 0.8162 0.8162 0.8889 0.8889 2.3059 2.3059 3.1125 3.1125 3.6634 3.6634 12.8842 12.8842 15.0146 15.0146 k = 0.4507 0.2602 0.3653 ( 1243 PWs) bands (ev): -13.6860 -13.6860 -8.7226 -8.7226 -0.1742 -0.1742 0.7765 0.7765 0.8291 0.8291 2.3790 2.3790 3.1542 3.1542 3.7433 3.7433 12.9049 12.9049 14.9417 14.9417 k = 0.4474 0.2583 0.3760 ( 1239 PWs) bands (ev): -13.6826 -13.6826 -8.7094 -8.7094 -0.2656 -0.2656 0.7350 0.7350 0.7724 0.7724 2.4512 2.4512 3.1966 3.1966 3.8217 3.8217 12.9222 12.9222 14.8748 14.8748 k = 0.4441 0.2564 0.3868 ( 1239 PWs) bands (ev): -13.6792 -13.6792 -8.6957 -8.6957 -0.3560 -0.3560 0.6904 0.6904 0.7202 0.7202 2.5225 2.5225 3.2393 3.2393 3.8982 3.8982 12.9347 12.9347 14.8156 14.8156 k = 0.4408 0.2545 0.3975 ( 1239 PWs) bands (ev): -13.6757 -13.6757 -8.6814 -8.6814 -0.4450 -0.4450 0.6418 0.6418 0.6738 0.6738 2.5928 2.5928 3.2824 3.2824 3.9726 3.9726 12.9413 12.9413 14.7654 14.7654 k = 0.4375 0.2526 0.4082 ( 1249 PWs) bands (ev): -13.6721 -13.6721 -8.6668 -8.6668 -0.5326 -0.5326 0.5910 0.5910 0.6314 0.6314 2.6620 2.6620 3.3255 3.3255 4.0446 4.0446 12.9405 12.9405 14.7258 14.7258 k = 0.4342 0.2507 0.4190 ( 1247 PWs) bands (ev): -13.6685 -13.6685 -8.6518 -8.6518 -0.6183 -0.6183 0.5403 0.5403 0.5909 0.5909 2.7301 2.7301 3.3687 3.3687 4.1142 4.1142 12.9315 12.9315 14.6979 14.6979 k = 0.4309 0.2488 0.4297 ( 1245 PWs) bands (ev): -13.6648 -13.6648 -8.6364 -8.6364 -0.7021 -0.7021 0.4908 0.4908 0.5514 0.5514 2.7971 2.7971 3.4117 3.4117 4.1811 4.1811 12.9134 12.9134 14.6824 14.6824 k = 0.4276 0.2469 0.4405 ( 1245 PWs) bands (ev): -13.6611 -13.6611 -8.6209 -8.6209 -0.7836 -0.7836 0.4428 0.4428 0.5126 0.5126 2.8628 2.8628 3.4545 3.4545 4.2452 4.2452 12.8861 12.8861 14.6796 14.6796 k = 0.4243 0.2450 0.4512 ( 1245 PWs) bands (ev): -13.6575 -13.6575 -8.6052 -8.6052 -0.8627 -0.8627 0.3964 0.3964 0.4746 0.4746 2.9274 2.9274 3.4969 3.4969 4.3064 4.3064 12.8497 12.8497 14.6894 14.6894 k = 0.4211 0.2431 0.4620 ( 1241 PWs) bands (ev): -13.6539 -13.6539 -8.5894 -8.5894 -0.9392 -0.9392 0.3518 0.3518 0.4372 0.4372 2.9906 2.9906 3.5389 3.5389 4.3645 4.3645 12.8048 12.8048 14.7110 14.7110 k = 0.4178 0.2412 0.4727 ( 1244 PWs) bands (ev): -13.6504 -13.6504 -8.5735 -8.5735 -1.0128 -1.0128 0.3090 0.3090 0.4006 0.4006 3.0526 3.0526 3.5804 3.5804 4.4193 4.4193 12.7525 12.7525 14.7434 14.7434 k = 0.4145 0.2393 0.4835 ( 1244 PWs) bands (ev): -13.6470 -13.6470 -8.5578 -8.5578 -1.0834 -1.0834 0.2679 0.2679 0.3648 0.3648 3.1131 3.1131 3.6213 3.6213 4.4709 4.4709 12.6937 12.6937 14.7853 14.7853 k = 0.4112 0.2374 0.4942 ( 1244 PWs) bands (ev): -13.6437 -13.6437 -8.5421 -8.5421 -1.1508 -1.1508 0.2287 0.2287 0.3299 0.3299 3.1723 3.1723 3.6615 3.6615 4.5191 4.5191 12.6296 12.6296 14.8356 14.8356 k = 0.4079 0.2355 0.5049 ( 1244 PWs) bands (ev): -13.6405 -13.6405 -8.5267 -8.5267 -1.2147 -1.2147 0.1912 0.1912 0.2959 0.2959 3.2300 3.2300 3.7011 3.7011 4.5638 4.5638 12.5614 12.5614 14.8929 14.8929 k = 0.4046 0.2336 0.5157 ( 1246 PWs) bands (ev): -13.6375 -13.6375 -8.5115 -8.5115 -1.2751 -1.2751 0.1555 0.1555 0.2628 0.2628 3.2863 3.2863 3.7399 3.7399 4.6049 4.6049 12.4900 12.4900 14.9560 14.9560 k = 0.4013 0.2317 0.5264 ( 1244 PWs) bands (ev): -13.6348 -13.6348 -8.4967 -8.4967 -1.3317 -1.3317 0.1215 0.1215 0.2308 0.2308 3.3412 3.3412 3.7780 3.7780 4.6424 4.6424 12.4164 12.4164 15.0238 15.0238 k = 0.3980 0.2298 0.5372 ( 1242 PWs) bands (ev): -13.6322 -13.6322 -8.4823 -8.4823 -1.3843 -1.3843 0.0893 0.0893 0.1997 0.1997 3.3945 3.3945 3.8152 3.8152 4.6763 4.6763 12.3413 12.3413 15.0954 15.0954 k = 0.3947 0.2279 0.5479 ( 1242 PWs) bands (ev): -13.6299 -13.6299 -8.4683 -8.4683 -1.4330 -1.4330 0.0589 0.0589 0.1698 0.1698 3.4463 3.4463 3.8516 3.8516 4.7064 4.7064 12.2654 12.2654 15.1698 15.1698 k = 0.3914 0.2260 0.5587 ( 1244 PWs) bands (ev): -13.6280 -13.6280 -8.4549 -8.4549 -1.4774 -1.4774 0.0302 0.0302 0.1410 0.1410 3.4965 3.4965 3.8870 3.8870 4.7327 4.7327 12.1893 12.1893 15.2461 15.2461 k = 0.3882 0.2241 0.5694 ( 1248 PWs) bands (ev): -13.6263 -13.6263 -8.4422 -8.4422 -1.5175 -1.5175 0.0032 0.0032 0.1134 0.1134 3.5452 3.5452 3.9216 3.9216 4.7551 4.7551 12.1134 12.1134 15.3238 15.3238 k = 0.3849 0.2222 0.5801 ( 1248 PWs) bands (ev): -13.6249 -13.6249 -8.4300 -8.4300 -1.5532 -1.5532 -0.0221 -0.0221 0.0870 0.0870 3.5924 3.5924 3.9552 3.9552 4.7738 4.7738 12.0382 12.0382 15.4021 15.4021 k = 0.3816 0.2203 0.5909 ( 1246 PWs) bands (ev): -13.6240 -13.6240 -8.4186 -8.4186 -1.5843 -1.5843 -0.0458 -0.0458 0.0618 0.0618 3.6380 3.6380 3.9879 3.9879 4.7886 4.7886 11.9639 11.9639 15.4804 15.4804 k = 0.3783 0.2184 0.6016 ( 1250 PWs) bands (ev): -13.6234 -13.6234 -8.4079 -8.4079 -1.6108 -1.6108 -0.0677 -0.0677 0.0378 0.0378 3.6820 3.6820 4.0196 4.0196 4.7995 4.7995 11.8911 11.8911 15.5583 15.5583 k = 0.3750 0.2165 0.6124 ( 1250 PWs) bands (ev): -13.6232 -13.6232 -8.3980 -8.3980 -1.6325 -1.6325 -0.0881 -0.0881 0.0151 0.0151 3.7244 3.7244 4.0503 4.0503 4.8066 4.8066 11.8197 11.8197 15.6351 15.6351 k = 0.6250-0.0722 0.4082 ( 1250 PWs) bands (ev): -13.6232 -13.6232 -8.3980 -8.3980 -1.6325 -1.6325 -0.0881 -0.0881 0.0151 0.0151 3.7244 3.7244 4.0503 4.0503 4.8066 4.8066 11.8197 11.8197 15.6351 15.6351 k = 0.6193-0.0820 0.4082 ( 1250 PWs) bands (ev): -13.6235 -13.6235 -8.3815 -8.3815 -1.6653 -1.6653 -0.1208 -0.1208 -0.0223 -0.0223 3.7958 3.7958 4.1021 4.1021 4.8153 4.8153 11.6992 11.6992 15.7678 15.7678 k = 0.6136-0.0919 0.4082 ( 1246 PWs) bands (ev): -13.6240 -13.6240 -8.3650 -8.3650 -1.6967 -1.6967 -0.1517 -0.1517 -0.0581 -0.0581 3.8660 3.8660 4.1526 4.1526 4.8238 4.8238 11.5812 11.5812 15.7690 15.7690 k = 0.6080-0.1017 0.4082 ( 1248 PWs) bands (ev): -13.6248 -13.6248 -8.3487 -8.3487 -1.7268 -1.7268 -0.1808 -0.1808 -0.0923 -0.0923 3.9349 3.9349 4.2017 4.2017 4.8319 4.8319 11.4660 11.4660 15.7005 15.7005 k = 0.6023-0.1115 0.4082 ( 1248 PWs) bands (ev): -13.6259 -13.6259 -8.3325 -8.3325 -1.7556 -1.7556 -0.2081 -0.2081 -0.1250 -0.1250 4.0022 4.0022 4.2494 4.2494 4.8397 4.8397 11.3541 11.3541 15.6326 15.6326 k = 0.5966-0.1214 0.4082 ( 1248 PWs) bands (ev): -13.6271 -13.6271 -8.3166 -8.3166 -1.7829 -1.7829 -0.2336 -0.2336 -0.1560 -0.1560 4.0677 4.0677 4.2955 4.2955 4.8471 4.8471 11.2457 11.2457 15.5658 15.5658 k = 0.5909-0.1312 0.4082 ( 1248 PWs) bands (ev): -13.6285 -13.6285 -8.3011 -8.3011 -1.8088 -1.8088 -0.2575 -0.2575 -0.1853 -0.1853 4.1312 4.1312 4.3399 4.3399 4.8542 4.8542 11.1412 11.1412 15.5006 15.5006 k = 0.5852-0.1411 0.4082 ( 1248 PWs) bands (ev): -13.6300 -13.6300 -8.2860 -8.2860 -1.8333 -1.8333 -0.2797 -0.2797 -0.2129 -0.2129 4.1925 4.1925 4.3824 4.3824 4.8609 4.8609 11.0409 11.0409 15.4373 15.4373 k = 0.5795-0.1509 0.4082 ( 1248 PWs) bands (ev): -13.6315 -13.6315 -8.2715 -8.2715 -1.8563 -1.8563 -0.3003 -0.3003 -0.2388 -0.2388 4.2512 4.2512 4.4230 4.4230 4.8673 4.8673 10.9452 10.9452 15.3764 15.3764 k = 0.5739-0.1607 0.4082 ( 1248 PWs) bands (ev): -13.6332 -13.6332 -8.2576 -8.2576 -1.8778 -1.8778 -0.3193 -0.3193 -0.2628 -0.2628 4.3072 4.3072 4.4615 4.4615 4.8732 4.8732 10.8543 10.8543 15.3181 15.3181 k = 0.5682-0.1706 0.4082 ( 1248 PWs) bands (ev): -13.6348 -13.6348 -8.2444 -8.2444 -1.8978 -1.8978 -0.3369 -0.3369 -0.2850 -0.2850 4.3602 4.3602 4.4979 4.4979 4.8788 4.8788 10.7687 10.7687 15.2629 15.2629 k = 0.5625-0.1804 0.4082 ( 1244 PWs) bands (ev): -13.6364 -13.6364 -8.2319 -8.2319 -1.9162 -1.9162 -0.3530 -0.3530 -0.3053 -0.3053 4.4099 4.4099 4.5321 4.5321 4.8839 4.8839 10.6886 10.6886 15.2109 15.2109 k = 0.5568-0.1903 0.4082 ( 1248 PWs) bands (ev): -13.6380 -13.6380 -8.2204 -8.2204 -1.9331 -1.9331 -0.3678 -0.3678 -0.3238 -0.3238 4.4559 4.4559 4.5641 4.5641 4.8887 4.8887 10.6142 10.6142 15.1625 15.1625 k = 0.5511-0.2001 0.4082 ( 1248 PWs) bands (ev): -13.6395 -13.6395 -8.2097 -8.2097 -1.9485 -1.9485 -0.3812 -0.3812 -0.3403 -0.3403 4.4980 4.4980 4.5937 4.5937 4.8930 4.8930 10.5459 10.5459 15.1179 15.1179 k = 0.5455-0.2099 0.4082 ( 1248 PWs) bands (ev): -13.6409 -13.6409 -8.2000 -8.2000 -1.9622 -1.9622 -0.3933 -0.3933 -0.3549 -0.3549 4.5359 4.5359 4.6211 4.6211 4.8969 4.8969 10.4840 10.4840 15.0774 15.0774 k = 0.5398-0.2198 0.4082 ( 1252 PWs) bands (ev): -13.6422 -13.6422 -8.1913 -8.1913 -1.9744 -1.9744 -0.4040 -0.4040 -0.3676 -0.3676 4.5693 4.5693 4.6461 4.6461 4.9004 4.9004 10.4287 10.4287 15.0412 15.0412 k = 0.5341-0.2296 0.4082 ( 1250 PWs) bands (ev): -13.6433 -13.6433 -8.1837 -8.1837 -1.9850 -1.9850 -0.4135 -0.4135 -0.3784 -0.3784 4.5981 4.5981 4.6686 4.6686 4.9034 4.9034 10.3802 10.3802 15.0094 15.0094 k = 0.5284-0.2395 0.4082 ( 1250 PWs) bands (ev): -13.6444 -13.6444 -8.1772 -8.1772 -1.9939 -1.9939 -0.4217 -0.4217 -0.3874 -0.3874 4.6221 4.6221 4.6884 4.6884 4.9060 4.9060 10.3388 10.3388 14.9822 14.9822 k = 0.5227-0.2493 0.4082 ( 1248 PWs) bands (ev): -13.6452 -13.6452 -8.1718 -8.1718 -2.0013 -2.0013 -0.4284 -0.4284 -0.3947 -0.3947 4.6414 4.6414 4.7053 4.7053 4.9081 4.9081 10.3046 10.3046 14.9598 14.9598 k = 0.5170-0.2592 0.4082 ( 1248 PWs) bands (ev): -13.6459 -13.6459 -8.1675 -8.1675 -2.0070 -2.0070 -0.4337 -0.4337 -0.4002 -0.4002 4.6562 4.6562 4.7189 4.7189 4.9098 4.9098 10.2779 10.2779 14.9422 14.9422 k = 0.5114-0.2690 0.4082 ( 1238 PWs) bands (ev): -13.6463 -13.6463 -8.1645 -8.1645 -2.0111 -2.0111 -0.4375 -0.4375 -0.4042 -0.4042 4.6665 4.6665 4.7289 4.7289 4.9110 4.9110 10.2587 10.2587 14.9296 14.9296 k = 0.5057-0.2788 0.4082 ( 1234 PWs) bands (ev): -13.6466 -13.6466 -8.1627 -8.1627 -2.0135 -2.0135 -0.4398 -0.4398 -0.4065 -0.4065 4.6727 4.6727 4.7351 4.7351 4.9117 4.9117 10.2471 10.2471 14.9220 14.9220 k = 0.5000-0.2887 0.4082 ( 1234 PWs) bands (ev): -13.6467 -13.6467 -8.1621 -8.1621 -2.0143 -2.0143 -0.4406 -0.4406 -0.4073 -0.4073 4.6747 4.6747 4.7371 4.7371 4.9120 4.9120 10.2433 10.2433 14.9195 14.9195 Writing output data file SO.save init_run : 0.11s CPU 0.25s WALL ( 1 calls) electrons : 36.18s CPU 37.38s 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 : 36.18s CPU 37.37s 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 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 407 calls) cegterg : 33.55s CPU 34.31s WALL ( 526 calls) Called by sum_band: Called by *egterg: h_psi : 14.01s CPU 14.55s WALL ( 8993 calls) s_psi : 0.44s CPU 0.50s WALL ( 8993 calls) g_psi : 0.04s CPU 0.04s WALL ( 8060 calls) cdiaghg : 17.76s CPU 18.05s WALL ( 8467 calls) cegterg:over : 0.92s CPU 0.97s WALL ( 8060 calls) cegterg:upda : 0.84s CPU 0.81s WALL ( 8060 calls) cegterg:last : 0.38s CPU 0.39s WALL ( 1355 calls) cdiaghg:chol : 0.83s CPU 0.96s WALL ( 8467 calls) cdiaghg:inve : 0.22s CPU 0.20s WALL ( 8467 calls) cdiaghg:para : 1.26s CPU 1.31s WALL ( 16934 calls) Called by h_psi: h_psi:vloc : 12.68s CPU 13.27s WALL ( 8993 calls) h_psi:vnl : 1.28s CPU 1.24s WALL ( 8993 calls) add_vuspsi : 0.66s CPU 0.62s WALL ( 8993 calls) General routines calbec : 0.60s CPU 0.60s WALL ( 8993 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 11.90s CPU 12.36s WALL ( 343836 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.26s WALL ( 814 calls) Parallel routines fft_scatter : 6.47s CPU 6.55s WALL ( 343859 calls) PWSCF : 42.24s CPU 56.28s WALL This run was terminated on: 21: 4: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=