Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 6:55 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: ./ScP.save/ file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 19 5 952 333 55 Max 39 20 6 956 350 59 Sum 1393 703 211 34333 12387 2085 bravais-lattice index = 14 lattice parameter (alat) = 7.0981 a.u. unit-cell volume = 252.8778 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.098097 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sc 11.00 44.95590 Sc( 1.00) P 5.00 30.97380 P( 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= 394 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025381 k( 2) = ( 0.0083333 -0.0048113 0.0068041), wk = 0.0025381 k( 3) = ( 0.0166667 -0.0096225 0.0136083), wk = 0.0025381 k( 4) = ( 0.0250000 -0.0144338 0.0204124), wk = 0.0025381 k( 5) = ( 0.0333333 -0.0192450 0.0272165), wk = 0.0025381 k( 6) = ( 0.0416667 -0.0240563 0.0340207), wk = 0.0025381 k( 7) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0025381 k( 8) = ( 0.0583333 -0.0336788 0.0476290), wk = 0.0025381 k( 9) = ( 0.0666667 -0.0384900 0.0544331), wk = 0.0025381 k( 10) = ( 0.0750000 -0.0433013 0.0612372), wk = 0.0025381 k( 11) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0025381 k( 12) = ( 0.0916667 -0.0529238 0.0748455), wk = 0.0025381 k( 13) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0025381 k( 14) = ( 0.1083333 -0.0625463 0.0884538), wk = 0.0025381 k( 15) = ( 0.1166667 -0.0673575 0.0952579), wk = 0.0025381 k( 16) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0025381 k( 17) = ( 0.1333333 -0.0769800 0.1088662), wk = 0.0025381 k( 18) = ( 0.1416667 -0.0817913 0.1156704), wk = 0.0025381 k( 19) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0025381 k( 20) = ( 0.1583333 -0.0914138 0.1292786), wk = 0.0025381 k( 21) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0025381 k( 22) = ( 0.1750000 -0.1010363 0.1428869), wk = 0.0025381 k( 23) = ( 0.1833333 -0.1058475 0.1496910), wk = 0.0025381 k( 24) = ( 0.1916667 -0.1106588 0.1564952), wk = 0.0025381 k( 25) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0025381 k( 26) = ( 0.2083333 -0.1202813 0.1701035), wk = 0.0025381 k( 27) = ( 0.2166667 -0.1250926 0.1769076), wk = 0.0025381 k( 28) = ( 0.2250000 -0.1299038 0.1837117), wk = 0.0025381 k( 29) = ( 0.2333333 -0.1347151 0.1905159), wk = 0.0025381 k( 30) = ( 0.2416667 -0.1395263 0.1973200), wk = 0.0025381 k( 31) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0025381 k( 32) = ( 0.2583333 -0.1491488 0.2109283), wk = 0.0025381 k( 33) = ( 0.2666667 -0.1539601 0.2177324), wk = 0.0025381 k( 34) = ( 0.2750000 -0.1587713 0.2245366), wk = 0.0025381 k( 35) = ( 0.2833333 -0.1635826 0.2313407), wk = 0.0025381 k( 36) = ( 0.2916667 -0.1683938 0.2381448), wk = 0.0025381 k( 37) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0025381 k( 38) = ( 0.3083333 -0.1780163 0.2517531), wk = 0.0025381 k( 39) = ( 0.3166667 -0.1828276 0.2585573), wk = 0.0025381 k( 40) = ( 0.3250000 -0.1876388 0.2653614), wk = 0.0025381 k( 41) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0025381 k( 42) = ( 0.3416667 -0.1972613 0.2789697), wk = 0.0025381 k( 43) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0025381 k( 44) = ( 0.3583333 -0.2068838 0.2925779), wk = 0.0025381 k( 45) = ( 0.3666667 -0.2116951 0.2993821), wk = 0.0025381 k( 46) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0025381 k( 47) = ( 0.3833333 -0.2213176 0.3129904), wk = 0.0025381 k( 48) = ( 0.3916667 -0.2261289 0.3197945), wk = 0.0025381 k( 49) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0025381 k( 50) = ( 0.4083333 -0.2357514 0.3334028), wk = 0.0025381 k( 51) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0025381 k( 52) = ( 0.4250000 -0.2453739 0.3470110), wk = 0.0025381 k( 53) = ( 0.4333333 -0.2501851 0.3538152), wk = 0.0025381 k( 54) = ( 0.4416667 -0.2549964 0.3606193), wk = 0.0025381 k( 55) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0025381 k( 56) = ( 0.4583333 -0.2646189 0.3742276), wk = 0.0025381 k( 57) = ( 0.4666667 -0.2694301 0.3810317), wk = 0.0025381 k( 58) = ( 0.4750000 -0.2742414 0.3878359), wk = 0.0025381 k( 59) = ( 0.4833333 -0.2790526 0.3946400), wk = 0.0025381 k( 60) = ( 0.4916667 -0.2838639 0.4014442), wk = 0.0025381 k( 61) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025381 k( 62) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025381 k( 63) = ( 0.5000000 -0.2790526 0.4150524), wk = 0.0025381 k( 64) = ( 0.5000000 -0.2694301 0.4218566), wk = 0.0025381 k( 65) = ( 0.5000000 -0.2598076 0.4286607), wk = 0.0025381 k( 66) = ( 0.5000000 -0.2501851 0.4354648), wk = 0.0025381 k( 67) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0025381 k( 68) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0025381 k( 69) = ( 0.5000000 -0.2213176 0.4558773), wk = 0.0025381 k( 70) = ( 0.5000000 -0.2116951 0.4626814), wk = 0.0025381 k( 71) = ( 0.5000000 -0.2020726 0.4694855), wk = 0.0025381 k( 72) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0025381 k( 73) = ( 0.5000000 -0.1828276 0.4830938), wk = 0.0025381 k( 74) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0025381 k( 75) = ( 0.5000000 -0.1635826 0.4967021), wk = 0.0025381 k( 76) = ( 0.5000000 -0.1539601 0.5035062), wk = 0.0025381 k( 77) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0025381 k( 78) = ( 0.5000000 -0.1347151 0.5171145), wk = 0.0025381 k( 79) = ( 0.5000000 -0.1250926 0.5239186), wk = 0.0025381 k( 80) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0025381 k( 81) = ( 0.5000000 -0.1058476 0.5375269), wk = 0.0025381 k( 82) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0025381 k( 83) = ( 0.5000000 -0.0866025 0.5511352), wk = 0.0025381 k( 84) = ( 0.5000000 -0.0769800 0.5579393), wk = 0.0025381 k( 85) = ( 0.5000000 -0.0673575 0.5647435), wk = 0.0025381 k( 86) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0025381 k( 87) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0025381 k( 88) = ( 0.5000000 -0.0384900 0.5851559), wk = 0.0025381 k( 89) = ( 0.5000000 -0.0288675 0.5919600), wk = 0.0025381 k( 90) = ( 0.5000000 -0.0192450 0.5987642), wk = 0.0025381 k( 91) = ( 0.5000000 -0.0096225 0.6055683), wk = 0.0025381 k( 92) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0025381 k( 93) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0025381 k( 94) = ( 0.4940476 0.0103098 0.6123724), wk = 0.0025381 k( 95) = ( 0.4880952 0.0206196 0.6123724), wk = 0.0025381 k( 96) = ( 0.4821429 0.0309295 0.6123724), wk = 0.0025381 k( 97) = ( 0.4761905 0.0412393 0.6123724), wk = 0.0025381 k( 98) = ( 0.4702381 0.0515491 0.6123724), wk = 0.0025381 k( 99) = ( 0.4642857 0.0618590 0.6123724), wk = 0.0025381 k( 100) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0025381 k( 101) = ( 0.4523810 0.0824786 0.6123724), wk = 0.0025381 k( 102) = ( 0.4464286 0.0927884 0.6123724), wk = 0.0025381 k( 103) = ( 0.4404762 0.1030983 0.6123724), wk = 0.0025381 k( 104) = ( 0.4345238 0.1134081 0.6123724), wk = 0.0025381 k( 105) = ( 0.4285714 0.1237179 0.6123724), wk = 0.0025381 k( 106) = ( 0.4226190 0.1340277 0.6123724), wk = 0.0025381 k( 107) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0025381 k( 108) = ( 0.4107143 0.1546474 0.6123724), wk = 0.0025381 k( 109) = ( 0.4047619 0.1649572 0.6123724), wk = 0.0025381 k( 110) = ( 0.3988095 0.1752671 0.6123724), wk = 0.0025381 k( 111) = ( 0.3928571 0.1855769 0.6123724), wk = 0.0025381 k( 112) = ( 0.3869048 0.1958867 0.6123724), wk = 0.0025381 k( 113) = ( 0.3809524 0.2061965 0.6123724), wk = 0.0025381 k( 114) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025381 k( 115) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025381 k( 116) = ( 0.3690476 0.2130697 0.6026522), wk = 0.0025381 k( 117) = ( 0.3630952 0.2096331 0.5929320), wk = 0.0025381 k( 118) = ( 0.3571429 0.2061965 0.5832118), wk = 0.0025381 k( 119) = ( 0.3511905 0.2027599 0.5734916), wk = 0.0025381 k( 120) = ( 0.3452381 0.1993233 0.5637714), wk = 0.0025381 k( 121) = ( 0.3392857 0.1958867 0.5540513), wk = 0.0025381 k( 122) = ( 0.3333333 0.1924501 0.5443311), wk = 0.0025381 k( 123) = ( 0.3273810 0.1890135 0.5346109), wk = 0.0025381 k( 124) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0025381 k( 125) = ( 0.3154762 0.1821403 0.5151705), wk = 0.0025381 k( 126) = ( 0.3095238 0.1787037 0.5054503), wk = 0.0025381 k( 127) = ( 0.3035714 0.1752670 0.4957301), wk = 0.0025381 k( 128) = ( 0.2976190 0.1718304 0.4860099), wk = 0.0025381 k( 129) = ( 0.2916667 0.1683938 0.4762897), wk = 0.0025381 k( 130) = ( 0.2857143 0.1649572 0.4665695), wk = 0.0025381 k( 131) = ( 0.2797619 0.1615206 0.4568493), wk = 0.0025381 k( 132) = ( 0.2738095 0.1580840 0.4471291), wk = 0.0025381 k( 133) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0025381 k( 134) = ( 0.2619048 0.1512108 0.4276887), wk = 0.0025381 k( 135) = ( 0.2559524 0.1477742 0.4179685), wk = 0.0025381 k( 136) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0025381 k( 137) = ( 0.2440476 0.1409010 0.3985281), wk = 0.0025381 k( 138) = ( 0.2380952 0.1374644 0.3888079), wk = 0.0025381 k( 139) = ( 0.2321429 0.1340277 0.3790877), wk = 0.0025381 k( 140) = ( 0.2261905 0.1305911 0.3693675), wk = 0.0025381 k( 141) = ( 0.2202381 0.1271545 0.3596473), wk = 0.0025381 k( 142) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0025381 k( 143) = ( 0.2083333 0.1202813 0.3402069), wk = 0.0025381 k( 144) = ( 0.2023810 0.1168447 0.3304867), wk = 0.0025381 k( 145) = ( 0.1964286 0.1134081 0.3207665), wk = 0.0025381 k( 146) = ( 0.1904762 0.1099715 0.3110463), wk = 0.0025381 k( 147) = ( 0.1845238 0.1065349 0.3013261), wk = 0.0025381 k( 148) = ( 0.1785714 0.1030983 0.2916059), wk = 0.0025381 k( 149) = ( 0.1726190 0.0996617 0.2818857), wk = 0.0025381 k( 150) = ( 0.1666667 0.0962250 0.2721655), wk = 0.0025381 k( 151) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0025381 k( 152) = ( 0.1547619 0.0893518 0.2527251), wk = 0.0025381 k( 153) = ( 0.1488095 0.0859152 0.2430049), wk = 0.0025381 k( 154) = ( 0.1428571 0.0824786 0.2332847), wk = 0.0025381 k( 155) = ( 0.1369048 0.0790420 0.2235645), wk = 0.0025381 k( 156) = ( 0.1309524 0.0756054 0.2138443), wk = 0.0025381 k( 157) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0025381 k( 158) = ( 0.1190476 0.0687322 0.1944039), wk = 0.0025381 k( 159) = ( 0.1130952 0.0652956 0.1846838), wk = 0.0025381 k( 160) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0025381 k( 161) = ( 0.1011905 0.0584224 0.1652433), wk = 0.0025381 k( 162) = ( 0.0952381 0.0549857 0.1555232), wk = 0.0025381 k( 163) = ( 0.0892857 0.0515491 0.1458030), wk = 0.0025381 k( 164) = ( 0.0833333 0.0481125 0.1360828), wk = 0.0025381 k( 165) = ( 0.0773810 0.0446759 0.1263626), wk = 0.0025381 k( 166) = ( 0.0714286 0.0412393 0.1166424), wk = 0.0025381 k( 167) = ( 0.0654762 0.0378027 0.1069222), wk = 0.0025381 k( 168) = ( 0.0595238 0.0343661 0.0972020), wk = 0.0025381 k( 169) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0025381 k( 170) = ( 0.0476191 0.0274929 0.0777616), wk = 0.0025381 k( 171) = ( 0.0416667 0.0240563 0.0680414), wk = 0.0025381 k( 172) = ( 0.0357143 0.0206197 0.0583212), wk = 0.0025381 k( 173) = ( 0.0297619 0.0171830 0.0486010), wk = 0.0025381 k( 174) = ( 0.0238095 0.0137464 0.0388808), wk = 0.0025381 k( 175) = ( 0.0178571 0.0103098 0.0291606), wk = 0.0025381 k( 176) = ( 0.0119048 0.0068732 0.0194404), wk = 0.0025381 k( 177) = ( 0.0059524 0.0034366 0.0097202), wk = 0.0025381 k( 178) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025381 k( 179) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025381 k( 180) = ( 0.0096154 0.0055514 0.0039255), wk = 0.0025381 k( 181) = ( 0.0192308 0.0111029 0.0078509), wk = 0.0025381 k( 182) = ( 0.0288462 0.0166543 0.0117764), wk = 0.0025381 k( 183) = ( 0.0384615 0.0222058 0.0157019), wk = 0.0025381 k( 184) = ( 0.0480769 0.0277572 0.0196273), wk = 0.0025381 k( 185) = ( 0.0576923 0.0333087 0.0235528), wk = 0.0025381 k( 186) = ( 0.0673077 0.0388601 0.0274782), wk = 0.0025381 k( 187) = ( 0.0769231 0.0444116 0.0314037), wk = 0.0025381 k( 188) = ( 0.0865385 0.0499630 0.0353292), wk = 0.0025381 k( 189) = ( 0.0961538 0.0555145 0.0392546), wk = 0.0025381 k( 190) = ( 0.1057692 0.0610659 0.0431801), wk = 0.0025381 k( 191) = ( 0.1153846 0.0666173 0.0471056), wk = 0.0025381 k( 192) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0025381 k( 193) = ( 0.1346154 0.0777202 0.0549565), wk = 0.0025381 k( 194) = ( 0.1442308 0.0832717 0.0588820), wk = 0.0025381 k( 195) = ( 0.1538461 0.0888231 0.0628074), wk = 0.0025381 k( 196) = ( 0.1634615 0.0943746 0.0667329), wk = 0.0025381 k( 197) = ( 0.1730769 0.0999260 0.0706584), wk = 0.0025381 k( 198) = ( 0.1826923 0.1054775 0.0745838), wk = 0.0025381 k( 199) = ( 0.1923077 0.1110289 0.0785093), wk = 0.0025381 k( 200) = ( 0.2019231 0.1165803 0.0824348), wk = 0.0025381 k( 201) = ( 0.2115385 0.1221318 0.0863602), wk = 0.0025381 k( 202) = ( 0.2211539 0.1276832 0.0902857), wk = 0.0025381 k( 203) = ( 0.2307692 0.1332347 0.0942111), wk = 0.0025381 k( 204) = ( 0.2403846 0.1387861 0.0981366), wk = 0.0025381 k( 205) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0025381 k( 206) = ( 0.2596154 0.1498890 0.1059875), wk = 0.0025381 k( 207) = ( 0.2692308 0.1554405 0.1099130), wk = 0.0025381 k( 208) = ( 0.2788462 0.1609919 0.1138385), wk = 0.0025381 k( 209) = ( 0.2884615 0.1665433 0.1177639), wk = 0.0025381 k( 210) = ( 0.2980769 0.1720948 0.1216894), wk = 0.0025381 k( 211) = ( 0.3076923 0.1776462 0.1256149), wk = 0.0025381 k( 212) = ( 0.3173077 0.1831977 0.1295403), wk = 0.0025381 k( 213) = ( 0.3269231 0.1887491 0.1334658), wk = 0.0025381 k( 214) = ( 0.3365385 0.1943006 0.1373913), wk = 0.0025381 k( 215) = ( 0.3461538 0.1998520 0.1413167), wk = 0.0025381 k( 216) = ( 0.3557692 0.2054035 0.1452422), wk = 0.0025381 k( 217) = ( 0.3653846 0.2109549 0.1491676), wk = 0.0025381 k( 218) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0025381 k( 219) = ( 0.3846154 0.2220578 0.1570186), wk = 0.0025381 k( 220) = ( 0.3942308 0.2276092 0.1609440), wk = 0.0025381 k( 221) = ( 0.4038462 0.2331607 0.1648695), wk = 0.0025381 k( 222) = ( 0.4134615 0.2387121 0.1687950), wk = 0.0025381 k( 223) = ( 0.4230769 0.2442636 0.1727204), wk = 0.0025381 k( 224) = ( 0.4326923 0.2498150 0.1766459), wk = 0.0025381 k( 225) = ( 0.4423077 0.2553665 0.1805714), wk = 0.0025381 k( 226) = ( 0.4519231 0.2609179 0.1844968), wk = 0.0025381 k( 227) = ( 0.4615385 0.2664694 0.1884223), wk = 0.0025381 k( 228) = ( 0.4711538 0.2720208 0.1923478), wk = 0.0025381 k( 229) = ( 0.4807692 0.2775722 0.1962732), wk = 0.0025381 k( 230) = ( 0.4903846 0.2831237 0.2001987), wk = 0.0025381 k( 231) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025381 k( 232) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025381 k( 233) = ( 0.5033784 0.2789226 0.2096410), wk = 0.0025381 k( 234) = ( 0.5067568 0.2691701 0.2151579), wk = 0.0025381 k( 235) = ( 0.5101351 0.2594175 0.2206748), wk = 0.0025381 k( 236) = ( 0.5135135 0.2496650 0.2261916), wk = 0.0025381 k( 237) = ( 0.5168919 0.2399124 0.2317085), wk = 0.0025381 k( 238) = ( 0.5202703 0.2301599 0.2372254), wk = 0.0025381 k( 239) = ( 0.5236487 0.2204074 0.2427422), wk = 0.0025381 k( 240) = ( 0.5270270 0.2106548 0.2482591), wk = 0.0025381 k( 241) = ( 0.5304054 0.2009023 0.2537760), wk = 0.0025381 k( 242) = ( 0.5337838 0.1911498 0.2592928), wk = 0.0025381 k( 243) = ( 0.5371622 0.1813972 0.2648097), wk = 0.0025381 k( 244) = ( 0.5405405 0.1716447 0.2703266), wk = 0.0025381 k( 245) = ( 0.5439189 0.1618921 0.2758434), wk = 0.0025381 k( 246) = ( 0.5472973 0.1521396 0.2813603), wk = 0.0025381 k( 247) = ( 0.5506757 0.1423871 0.2868772), wk = 0.0025381 k( 248) = ( 0.5540540 0.1326345 0.2923940), wk = 0.0025381 k( 249) = ( 0.5574324 0.1228820 0.2979109), wk = 0.0025381 k( 250) = ( 0.5608108 0.1131294 0.3034278), wk = 0.0025381 k( 251) = ( 0.5641892 0.1033769 0.3089447), wk = 0.0025381 k( 252) = ( 0.5675676 0.0936244 0.3144615), wk = 0.0025381 k( 253) = ( 0.5709460 0.0838718 0.3199784), wk = 0.0025381 k( 254) = ( 0.5743243 0.0741193 0.3254953), wk = 0.0025381 k( 255) = ( 0.5777027 0.0643667 0.3310121), wk = 0.0025381 k( 256) = ( 0.5810811 0.0546142 0.3365290), wk = 0.0025381 k( 257) = ( 0.5844595 0.0448617 0.3420459), wk = 0.0025381 k( 258) = ( 0.5878378 0.0351091 0.3475627), wk = 0.0025381 k( 259) = ( 0.5912162 0.0253566 0.3530796), wk = 0.0025381 k( 260) = ( 0.5945946 0.0156041 0.3585965), wk = 0.0025381 k( 261) = ( 0.5979730 0.0058515 0.3641133), wk = 0.0025381 k( 262) = ( 0.6013513 -0.0039010 0.3696302), wk = 0.0025381 k( 263) = ( 0.6047297 -0.0136536 0.3751471), wk = 0.0025381 k( 264) = ( 0.6081081 -0.0234061 0.3806639), wk = 0.0025381 k( 265) = ( 0.6114865 -0.0331586 0.3861808), wk = 0.0025381 k( 266) = ( 0.6148649 -0.0429112 0.3916977), wk = 0.0025381 k( 267) = ( 0.6182432 -0.0526637 0.3972146), wk = 0.0025381 k( 268) = ( 0.6216216 -0.0624162 0.4027314), wk = 0.0025381 k( 269) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025381 k( 270) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025381 k( 271) = ( 0.6190476 -0.0687322 0.4179685), wk = 0.0025381 k( 272) = ( 0.6130952 -0.0652956 0.4276887), wk = 0.0025381 k( 273) = ( 0.6071429 -0.0618590 0.4374089), wk = 0.0025381 k( 274) = ( 0.6011905 -0.0584224 0.4471291), wk = 0.0025381 k( 275) = ( 0.5952381 -0.0549857 0.4568493), wk = 0.0025381 k( 276) = ( 0.5892857 -0.0515491 0.4665695), wk = 0.0025381 k( 277) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0025381 k( 278) = ( 0.5773810 -0.0446759 0.4860099), wk = 0.0025381 k( 279) = ( 0.5714286 -0.0412393 0.4957301), wk = 0.0025381 k( 280) = ( 0.5654762 -0.0378027 0.5054503), wk = 0.0025381 k( 281) = ( 0.5595238 -0.0343661 0.5151705), wk = 0.0025381 k( 282) = ( 0.5535714 -0.0309295 0.5248907), wk = 0.0025381 k( 283) = ( 0.5476190 -0.0274929 0.5346109), wk = 0.0025381 k( 284) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0025381 k( 285) = ( 0.5357143 -0.0206197 0.5540512), wk = 0.0025381 k( 286) = ( 0.5297619 -0.0171830 0.5637715), wk = 0.0025381 k( 287) = ( 0.5238095 -0.0137464 0.5734917), wk = 0.0025381 k( 288) = ( 0.5178571 -0.0103098 0.5832118), wk = 0.0025381 k( 289) = ( 0.5119048 -0.0068732 0.5929320), wk = 0.0025381 k( 290) = ( 0.5059524 -0.0034366 0.6026522), wk = 0.0025381 k( 291) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0025381 k( 292) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0025381 k( 293) = ( 0.5000000 0.0068732 0.6026522), wk = 0.0025381 k( 294) = ( 0.5000000 0.0137464 0.5929320), wk = 0.0025381 k( 295) = ( 0.5000000 0.0206196 0.5832118), wk = 0.0025381 k( 296) = ( 0.5000000 0.0274929 0.5734917), wk = 0.0025381 k( 297) = ( 0.5000000 0.0343661 0.5637715), wk = 0.0025381 k( 298) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0025381 k( 299) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0025381 k( 300) = ( 0.5000000 0.0549857 0.5346109), wk = 0.0025381 k( 301) = ( 0.5000000 0.0618590 0.5248907), wk = 0.0025381 k( 302) = ( 0.5000000 0.0687322 0.5151705), wk = 0.0025381 k( 303) = ( 0.5000000 0.0756054 0.5054503), wk = 0.0025381 k( 304) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0025381 k( 305) = ( 0.5000000 0.0893518 0.4860099), wk = 0.0025381 k( 306) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0025381 k( 307) = ( 0.5000000 0.1030983 0.4665695), wk = 0.0025381 k( 308) = ( 0.5000000 0.1099715 0.4568493), wk = 0.0025381 k( 309) = ( 0.5000000 0.1168447 0.4471291), wk = 0.0025381 k( 310) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0025381 k( 311) = ( 0.5000000 0.1305911 0.4276887), wk = 0.0025381 k( 312) = ( 0.5000000 0.1374644 0.4179685), wk = 0.0025381 k( 313) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0025381 k( 314) = ( 0.5000000 0.1512108 0.3985281), wk = 0.0025381 k( 315) = ( 0.5000000 0.1580840 0.3888079), wk = 0.0025381 k( 316) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0025381 k( 317) = ( 0.5000000 0.1718304 0.3693675), wk = 0.0025381 k( 318) = ( 0.5000000 0.1787036 0.3596473), wk = 0.0025381 k( 319) = ( 0.5000000 0.1855769 0.3499271), wk = 0.0025381 k( 320) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0025381 k( 321) = ( 0.5000000 0.1993233 0.3304867), wk = 0.0025381 k( 322) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0025381 k( 323) = ( 0.5000000 0.2130697 0.3110463), wk = 0.0025381 k( 324) = ( 0.5000000 0.2199430 0.3013261), wk = 0.0025381 k( 325) = ( 0.5000000 0.2268162 0.2916059), wk = 0.0025381 k( 326) = ( 0.5000000 0.2336894 0.2818857), wk = 0.0025381 k( 327) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0025381 k( 328) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0025381 k( 329) = ( 0.5000000 0.2543091 0.2527251), wk = 0.0025381 k( 330) = ( 0.5000000 0.2611823 0.2430049), wk = 0.0025381 k( 331) = ( 0.5000000 0.2680555 0.2332847), wk = 0.0025381 k( 332) = ( 0.5000000 0.2749287 0.2235645), wk = 0.0025381 k( 333) = ( 0.5000000 0.2818019 0.2138443), wk = 0.0025381 k( 334) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025381 k( 335) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025381 k( 336) = ( 0.4966216 0.2867246 0.2151579), wk = 0.0025381 k( 337) = ( 0.4932432 0.2847741 0.2261916), wk = 0.0025381 k( 338) = ( 0.4898649 0.2828236 0.2372254), wk = 0.0025381 k( 339) = ( 0.4864865 0.2808731 0.2482591), wk = 0.0025381 k( 340) = ( 0.4831081 0.2789226 0.2592928), wk = 0.0025381 k( 341) = ( 0.4797297 0.2769721 0.2703266), wk = 0.0025381 k( 342) = ( 0.4763514 0.2750216 0.2813603), wk = 0.0025381 k( 343) = ( 0.4729730 0.2730711 0.2923940), wk = 0.0025381 k( 344) = ( 0.4695946 0.2711206 0.3034278), wk = 0.0025381 k( 345) = ( 0.4662162 0.2691701 0.3144615), wk = 0.0025381 k( 346) = ( 0.4628378 0.2672196 0.3254953), wk = 0.0025381 k( 347) = ( 0.4594595 0.2652690 0.3365290), wk = 0.0025381 k( 348) = ( 0.4560811 0.2633185 0.3475627), wk = 0.0025381 k( 349) = ( 0.4527027 0.2613680 0.3585965), wk = 0.0025381 k( 350) = ( 0.4493243 0.2594175 0.3696302), wk = 0.0025381 k( 351) = ( 0.4459459 0.2574670 0.3806639), wk = 0.0025381 k( 352) = ( 0.4425676 0.2555165 0.3916977), wk = 0.0025381 k( 353) = ( 0.4391892 0.2535660 0.4027314), wk = 0.0025381 k( 354) = ( 0.4358108 0.2516155 0.4137652), wk = 0.0025381 k( 355) = ( 0.4324324 0.2496650 0.4247989), wk = 0.0025381 k( 356) = ( 0.4290541 0.2477145 0.4358326), wk = 0.0025381 k( 357) = ( 0.4256757 0.2457640 0.4468664), wk = 0.0025381 k( 358) = ( 0.4222973 0.2438135 0.4579001), wk = 0.0025381 k( 359) = ( 0.4189189 0.2418630 0.4689338), wk = 0.0025381 k( 360) = ( 0.4155405 0.2399124 0.4799676), wk = 0.0025381 k( 361) = ( 0.4121622 0.2379619 0.4910013), wk = 0.0025381 k( 362) = ( 0.4087838 0.2360114 0.5020351), wk = 0.0025381 k( 363) = ( 0.4054054 0.2340609 0.5130688), wk = 0.0025381 k( 364) = ( 0.4020270 0.2321104 0.5241025), wk = 0.0025381 k( 365) = ( 0.3986486 0.2301599 0.5351363), wk = 0.0025381 k( 366) = ( 0.3952703 0.2282094 0.5461700), wk = 0.0025381 k( 367) = ( 0.3918919 0.2262589 0.5572038), wk = 0.0025381 k( 368) = ( 0.3885135 0.2243084 0.5682375), wk = 0.0025381 k( 369) = ( 0.3851351 0.2223579 0.5792712), wk = 0.0025381 k( 370) = ( 0.3817568 0.2204074 0.5903050), wk = 0.0025381 k( 371) = ( 0.3783784 0.2184569 0.6013387), wk = 0.0025381 k( 372) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025381 k( 373) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025381 k( 374) = ( 0.6190476 -0.0824786 0.4082483), wk = 0.0025381 k( 375) = ( 0.6130952 -0.0927884 0.4082483), wk = 0.0025381 k( 376) = ( 0.6071429 -0.1030983 0.4082483), wk = 0.0025381 k( 377) = ( 0.6011905 -0.1134081 0.4082483), wk = 0.0025381 k( 378) = ( 0.5952381 -0.1237179 0.4082483), wk = 0.0025381 k( 379) = ( 0.5892857 -0.1340277 0.4082483), wk = 0.0025381 k( 380) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0025381 k( 381) = ( 0.5773810 -0.1546474 0.4082483), wk = 0.0025381 k( 382) = ( 0.5714286 -0.1649572 0.4082483), wk = 0.0025381 k( 383) = ( 0.5654762 -0.1752670 0.4082483), wk = 0.0025381 k( 384) = ( 0.5595238 -0.1855769 0.4082483), wk = 0.0025381 k( 385) = ( 0.5535714 -0.1958867 0.4082483), wk = 0.0025381 k( 386) = ( 0.5476190 -0.2061965 0.4082483), wk = 0.0025381 k( 387) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0025381 k( 388) = ( 0.5357143 -0.2268162 0.4082483), wk = 0.0025381 k( 389) = ( 0.5297619 -0.2371260 0.4082483), wk = 0.0025381 k( 390) = ( 0.5238095 -0.2474358 0.4082483), wk = 0.0025381 k( 391) = ( 0.5178571 -0.2577456 0.4082483), wk = 0.0025381 k( 392) = ( 0.5119048 -0.2680555 0.4082483), wk = 0.0025381 k( 393) = ( 0.5059524 -0.2783653 0.4082483), wk = 0.0025381 k( 394) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025381 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025381 k( 2) = ( 0.0083333 -0.0000000 0.0083333), wk = 0.0025381 k( 3) = ( 0.0166667 0.0000000 0.0166667), wk = 0.0025381 k( 4) = ( 0.0250000 0.0000000 0.0250000), wk = 0.0025381 k( 5) = ( 0.0333333 -0.0000000 0.0333333), wk = 0.0025381 k( 6) = ( 0.0416667 0.0000000 0.0416667), wk = 0.0025381 k( 7) = ( 0.0500000 0.0000000 0.0500000), wk = 0.0025381 k( 8) = ( 0.0583333 -0.0000000 0.0583333), wk = 0.0025381 k( 9) = ( 0.0666667 0.0000000 0.0666667), wk = 0.0025381 k( 10) = ( 0.0750000 0.0000000 0.0750000), wk = 0.0025381 k( 11) = ( 0.0833333 0.0000000 0.0833333), wk = 0.0025381 k( 12) = ( 0.0916667 0.0000000 0.0916667), wk = 0.0025381 k( 13) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0025381 k( 14) = ( 0.1083333 0.0000000 0.1083333), wk = 0.0025381 k( 15) = ( 0.1166667 -0.0000000 0.1166667), wk = 0.0025381 k( 16) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0025381 k( 17) = ( 0.1333333 0.0000000 0.1333333), wk = 0.0025381 k( 18) = ( 0.1416667 -0.0000000 0.1416667), wk = 0.0025381 k( 19) = ( 0.1500000 0.0000000 0.1500000), wk = 0.0025381 k( 20) = ( 0.1583333 0.0000000 0.1583333), wk = 0.0025381 k( 21) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0025381 k( 22) = ( 0.1750000 0.0000000 0.1750000), wk = 0.0025381 k( 23) = ( 0.1833333 0.0000000 0.1833333), wk = 0.0025381 k( 24) = ( 0.1916667 0.0000000 0.1916667), wk = 0.0025381 k( 25) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0025381 k( 26) = ( 0.2083333 0.0000000 0.2083333), wk = 0.0025381 k( 27) = ( 0.2166667 -0.0000000 0.2166667), wk = 0.0025381 k( 28) = ( 0.2250000 0.0000000 0.2250000), wk = 0.0025381 k( 29) = ( 0.2333333 0.0000000 0.2333333), wk = 0.0025381 k( 30) = ( 0.2416667 0.0000000 0.2416667), wk = 0.0025381 k( 31) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0025381 k( 32) = ( 0.2583333 0.0000000 0.2583333), wk = 0.0025381 k( 33) = ( 0.2666667 0.0000000 0.2666667), wk = 0.0025381 k( 34) = ( 0.2750000 0.0000000 0.2750000), wk = 0.0025381 k( 35) = ( 0.2833333 0.0000000 0.2833333), wk = 0.0025381 k( 36) = ( 0.2916667 0.0000000 0.2916667), wk = 0.0025381 k( 37) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0025381 k( 38) = ( 0.3083333 -0.0000000 0.3083333), wk = 0.0025381 k( 39) = ( 0.3166667 0.0000000 0.3166667), wk = 0.0025381 k( 40) = ( 0.3250000 -0.0000000 0.3250000), wk = 0.0025381 k( 41) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0025381 k( 42) = ( 0.3416667 -0.0000000 0.3416667), wk = 0.0025381 k( 43) = ( 0.3500000 0.0000000 0.3500000), wk = 0.0025381 k( 44) = ( 0.3583333 0.0000000 0.3583333), wk = 0.0025381 k( 45) = ( 0.3666667 -0.0000000 0.3666667), wk = 0.0025381 k( 46) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0025381 k( 47) = ( 0.3833333 0.0000000 0.3833333), wk = 0.0025381 k( 48) = ( 0.3916667 0.0000000 0.3916667), wk = 0.0025381 k( 49) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0025381 k( 50) = ( 0.4083333 0.0000000 0.4083333), wk = 0.0025381 k( 51) = ( 0.4166667 0.0000000 0.4166667), wk = 0.0025381 k( 52) = ( 0.4250000 0.0000000 0.4250000), wk = 0.0025381 k( 53) = ( 0.4333333 0.0000000 0.4333333), wk = 0.0025381 k( 54) = ( 0.4416667 -0.0000000 0.4416667), wk = 0.0025381 k( 55) = ( 0.4500000 0.0000000 0.4500000), wk = 0.0025381 k( 56) = ( 0.4583333 0.0000000 0.4583333), wk = 0.0025381 k( 57) = ( 0.4666667 0.0000000 0.4666667), wk = 0.0025381 k( 58) = ( 0.4750000 0.0000000 0.4750000), wk = 0.0025381 k( 59) = ( 0.4833333 0.0000000 0.4833333), wk = 0.0025381 k( 60) = ( 0.4916667 0.0000000 0.4916667), wk = 0.0025381 k( 61) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025381 k( 62) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025381 k( 63) = ( 0.5000000 0.0083333 0.5083333), wk = 0.0025381 k( 64) = ( 0.5000000 0.0166667 0.5166667), wk = 0.0025381 k( 65) = ( 0.5000000 0.0250000 0.5250000), wk = 0.0025381 k( 66) = ( 0.5000000 0.0333333 0.5333333), wk = 0.0025381 k( 67) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0025381 k( 68) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0025381 k( 69) = ( 0.5000000 0.0583333 0.5583333), wk = 0.0025381 k( 70) = ( 0.5000000 0.0666667 0.5666667), wk = 0.0025381 k( 71) = ( 0.5000000 0.0750000 0.5750000), wk = 0.0025381 k( 72) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0025381 k( 73) = ( 0.5000000 0.0916667 0.5916667), wk = 0.0025381 k( 74) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0025381 k( 75) = ( 0.5000000 0.1083333 0.6083333), wk = 0.0025381 k( 76) = ( 0.5000000 0.1166667 0.6166667), wk = 0.0025381 k( 77) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0025381 k( 78) = ( 0.5000000 0.1333333 0.6333333), wk = 0.0025381 k( 79) = ( 0.5000000 0.1416667 0.6416667), wk = 0.0025381 k( 80) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0025381 k( 81) = ( 0.5000000 0.1583333 0.6583333), wk = 0.0025381 k( 82) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0025381 k( 83) = ( 0.5000000 0.1750000 0.6750000), wk = 0.0025381 k( 84) = ( 0.5000000 0.1833333 0.6833333), wk = 0.0025381 k( 85) = ( 0.5000000 0.1916667 0.6916667), wk = 0.0025381 k( 86) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0025381 k( 87) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0025381 k( 88) = ( 0.5000000 0.2166667 0.7166667), wk = 0.0025381 k( 89) = ( 0.5000000 0.2250000 0.7250000), wk = 0.0025381 k( 90) = ( 0.5000000 0.2333333 0.7333333), wk = 0.0025381 k( 91) = ( 0.5000000 0.2416667 0.7416667), wk = 0.0025381 k( 92) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025381 k( 93) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025381 k( 94) = ( 0.4940476 0.2559524 0.7500000), wk = 0.0025381 k( 95) = ( 0.4880952 0.2619048 0.7500000), wk = 0.0025381 k( 96) = ( 0.4821429 0.2678571 0.7500000), wk = 0.0025381 k( 97) = ( 0.4761905 0.2738095 0.7500000), wk = 0.0025381 k( 98) = ( 0.4702381 0.2797619 0.7500000), wk = 0.0025381 k( 99) = ( 0.4642857 0.2857143 0.7500000), wk = 0.0025381 k( 100) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0025381 k( 101) = ( 0.4523810 0.2976190 0.7500000), wk = 0.0025381 k( 102) = ( 0.4464286 0.3035714 0.7500000), wk = 0.0025381 k( 103) = ( 0.4404762 0.3095238 0.7500000), wk = 0.0025381 k( 104) = ( 0.4345238 0.3154762 0.7500000), wk = 0.0025381 k( 105) = ( 0.4285714 0.3214286 0.7500000), wk = 0.0025381 k( 106) = ( 0.4226190 0.3273810 0.7500000), wk = 0.0025381 k( 107) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0025381 k( 108) = ( 0.4107143 0.3392857 0.7500000), wk = 0.0025381 k( 109) = ( 0.4047619 0.3452381 0.7500000), wk = 0.0025381 k( 110) = ( 0.3988095 0.3511905 0.7500000), wk = 0.0025381 k( 111) = ( 0.3928571 0.3571429 0.7500000), wk = 0.0025381 k( 112) = ( 0.3869048 0.3630952 0.7500000), wk = 0.0025381 k( 113) = ( 0.3809524 0.3690476 0.7500000), wk = 0.0025381 k( 114) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025381 k( 115) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025381 k( 116) = ( 0.3690476 0.3690476 0.7380952), wk = 0.0025381 k( 117) = ( 0.3630952 0.3630952 0.7261905), wk = 0.0025381 k( 118) = ( 0.3571429 0.3571429 0.7142857), wk = 0.0025381 k( 119) = ( 0.3511905 0.3511905 0.7023810), wk = 0.0025381 k( 120) = ( 0.3452381 0.3452381 0.6904762), wk = 0.0025381 k( 121) = ( 0.3392857 0.3392857 0.6785714), wk = 0.0025381 k( 122) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0025381 k( 123) = ( 0.3273810 0.3273810 0.6547619), wk = 0.0025381 k( 124) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0025381 k( 125) = ( 0.3154762 0.3154762 0.6309524), wk = 0.0025381 k( 126) = ( 0.3095238 0.3095238 0.6190476), wk = 0.0025381 k( 127) = ( 0.3035714 0.3035714 0.6071429), wk = 0.0025381 k( 128) = ( 0.2976190 0.2976190 0.5952381), wk = 0.0025381 k( 129) = ( 0.2916667 0.2916667 0.5833333), wk = 0.0025381 k( 130) = ( 0.2857143 0.2857143 0.5714286), wk = 0.0025381 k( 131) = ( 0.2797619 0.2797619 0.5595238), wk = 0.0025381 k( 132) = ( 0.2738095 0.2738095 0.5476191), wk = 0.0025381 k( 133) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0025381 k( 134) = ( 0.2619048 0.2619048 0.5238095), wk = 0.0025381 k( 135) = ( 0.2559524 0.2559524 0.5119048), wk = 0.0025381 k( 136) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0025381 k( 137) = ( 0.2440476 0.2440476 0.4880952), wk = 0.0025381 k( 138) = ( 0.2380952 0.2380952 0.4761905), wk = 0.0025381 k( 139) = ( 0.2321429 0.2321429 0.4642857), wk = 0.0025381 k( 140) = ( 0.2261905 0.2261905 0.4523810), wk = 0.0025381 k( 141) = ( 0.2202381 0.2202381 0.4404762), wk = 0.0025381 k( 142) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0025381 k( 143) = ( 0.2083333 0.2083333 0.4166667), wk = 0.0025381 k( 144) = ( 0.2023810 0.2023810 0.4047619), wk = 0.0025381 k( 145) = ( 0.1964286 0.1964286 0.3928571), wk = 0.0025381 k( 146) = ( 0.1904762 0.1904762 0.3809524), wk = 0.0025381 k( 147) = ( 0.1845238 0.1845238 0.3690476), wk = 0.0025381 k( 148) = ( 0.1785714 0.1785714 0.3571429), wk = 0.0025381 k( 149) = ( 0.1726190 0.1726191 0.3452381), wk = 0.0025381 k( 150) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0025381 k( 151) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0025381 k( 152) = ( 0.1547619 0.1547619 0.3095238), wk = 0.0025381 k( 153) = ( 0.1488095 0.1488095 0.2976191), wk = 0.0025381 k( 154) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0025381 k( 155) = ( 0.1369048 0.1369048 0.2738095), wk = 0.0025381 k( 156) = ( 0.1309524 0.1309524 0.2619048), wk = 0.0025381 k( 157) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0025381 k( 158) = ( 0.1190476 0.1190476 0.2380952), wk = 0.0025381 k( 159) = ( 0.1130952 0.1130952 0.2261905), wk = 0.0025381 k( 160) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0025381 k( 161) = ( 0.1011905 0.1011905 0.2023810), wk = 0.0025381 k( 162) = ( 0.0952381 0.0952381 0.1904762), wk = 0.0025381 k( 163) = ( 0.0892857 0.0892857 0.1785714), wk = 0.0025381 k( 164) = ( 0.0833333 0.0833333 0.1666667), wk = 0.0025381 k( 165) = ( 0.0773810 0.0773810 0.1547619), wk = 0.0025381 k( 166) = ( 0.0714286 0.0714286 0.1428571), wk = 0.0025381 k( 167) = ( 0.0654762 0.0654762 0.1309524), wk = 0.0025381 k( 168) = ( 0.0595238 0.0595238 0.1190476), wk = 0.0025381 k( 169) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0025381 k( 170) = ( 0.0476191 0.0476191 0.0952381), wk = 0.0025381 k( 171) = ( 0.0416667 0.0416667 0.0833333), wk = 0.0025381 k( 172) = ( 0.0357143 0.0357143 0.0714286), wk = 0.0025381 k( 173) = ( 0.0297619 0.0297619 0.0595238), wk = 0.0025381 k( 174) = ( 0.0238095 0.0238095 0.0476191), wk = 0.0025381 k( 175) = ( 0.0178571 0.0178571 0.0357143), wk = 0.0025381 k( 176) = ( 0.0119048 0.0119048 0.0238095), wk = 0.0025381 k( 177) = ( 0.0059524 0.0059524 0.0119048), wk = 0.0025381 k( 178) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025381 k( 179) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025381 k( 180) = ( 0.0096154 0.0096154 0.0096154), wk = 0.0025381 k( 181) = ( 0.0192308 0.0192308 0.0192308), wk = 0.0025381 k( 182) = ( 0.0288462 0.0288462 0.0288462), wk = 0.0025381 k( 183) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0025381 k( 184) = ( 0.0480769 0.0480769 0.0480769), wk = 0.0025381 k( 185) = ( 0.0576923 0.0576923 0.0576923), wk = 0.0025381 k( 186) = ( 0.0673077 0.0673077 0.0673077), wk = 0.0025381 k( 187) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0025381 k( 188) = ( 0.0865385 0.0865385 0.0865385), wk = 0.0025381 k( 189) = ( 0.0961538 0.0961539 0.0961539), wk = 0.0025381 k( 190) = ( 0.1057692 0.1057692 0.1057692), wk = 0.0025381 k( 191) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0025381 k( 192) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0025381 k( 193) = ( 0.1346154 0.1346154 0.1346154), wk = 0.0025381 k( 194) = ( 0.1442308 0.1442308 0.1442308), wk = 0.0025381 k( 195) = ( 0.1538461 0.1538461 0.1538462), wk = 0.0025381 k( 196) = ( 0.1634615 0.1634615 0.1634615), wk = 0.0025381 k( 197) = ( 0.1730769 0.1730769 0.1730769), wk = 0.0025381 k( 198) = ( 0.1826923 0.1826923 0.1826923), wk = 0.0025381 k( 199) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0025381 k( 200) = ( 0.2019231 0.2019231 0.2019231), wk = 0.0025381 k( 201) = ( 0.2115385 0.2115385 0.2115385), wk = 0.0025381 k( 202) = ( 0.2211539 0.2211539 0.2211539), wk = 0.0025381 k( 203) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0025381 k( 204) = ( 0.2403846 0.2403846 0.2403846), wk = 0.0025381 k( 205) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0025381 k( 206) = ( 0.2596154 0.2596154 0.2596154), wk = 0.0025381 k( 207) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0025381 k( 208) = ( 0.2788462 0.2788462 0.2788462), wk = 0.0025381 k( 209) = ( 0.2884615 0.2884615 0.2884615), wk = 0.0025381 k( 210) = ( 0.2980769 0.2980769 0.2980769), wk = 0.0025381 k( 211) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0025381 k( 212) = ( 0.3173077 0.3173077 0.3173077), wk = 0.0025381 k( 213) = ( 0.3269231 0.3269231 0.3269231), wk = 0.0025381 k( 214) = ( 0.3365385 0.3365385 0.3365385), wk = 0.0025381 k( 215) = ( 0.3461538 0.3461538 0.3461538), wk = 0.0025381 k( 216) = ( 0.3557692 0.3557692 0.3557692), wk = 0.0025381 k( 217) = ( 0.3653846 0.3653846 0.3653846), wk = 0.0025381 k( 218) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0025381 k( 219) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0025381 k( 220) = ( 0.3942308 0.3942308 0.3942308), wk = 0.0025381 k( 221) = ( 0.4038462 0.4038462 0.4038462), wk = 0.0025381 k( 222) = ( 0.4134615 0.4134615 0.4134615), wk = 0.0025381 k( 223) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0025381 k( 224) = ( 0.4326923 0.4326923 0.4326923), wk = 0.0025381 k( 225) = ( 0.4423077 0.4423077 0.4423077), wk = 0.0025381 k( 226) = ( 0.4519231 0.4519231 0.4519231), wk = 0.0025381 k( 227) = ( 0.4615385 0.4615385 0.4615385), wk = 0.0025381 k( 228) = ( 0.4711538 0.4711539 0.4711538), wk = 0.0025381 k( 229) = ( 0.4807692 0.4807692 0.4807692), wk = 0.0025381 k( 230) = ( 0.4903846 0.4903846 0.4903846), wk = 0.0025381 k( 231) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025381 k( 232) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025381 k( 233) = ( 0.5033784 0.4932432 0.5033784), wk = 0.0025381 k( 234) = ( 0.5067568 0.4864865 0.5067568), wk = 0.0025381 k( 235) = ( 0.5101351 0.4797297 0.5101351), wk = 0.0025381 k( 236) = ( 0.5135135 0.4729730 0.5135135), wk = 0.0025381 k( 237) = ( 0.5168919 0.4662162 0.5168919), wk = 0.0025381 k( 238) = ( 0.5202703 0.4594595 0.5202703), wk = 0.0025381 k( 239) = ( 0.5236487 0.4527027 0.5236487), wk = 0.0025381 k( 240) = ( 0.5270270 0.4459459 0.5270270), wk = 0.0025381 k( 241) = ( 0.5304054 0.4391892 0.5304054), wk = 0.0025381 k( 242) = ( 0.5337838 0.4324324 0.5337838), wk = 0.0025381 k( 243) = ( 0.5371622 0.4256757 0.5371622), wk = 0.0025381 k( 244) = ( 0.5405405 0.4189189 0.5405405), wk = 0.0025381 k( 245) = ( 0.5439189 0.4121622 0.5439189), wk = 0.0025381 k( 246) = ( 0.5472973 0.4054054 0.5472973), wk = 0.0025381 k( 247) = ( 0.5506757 0.3986486 0.5506757), wk = 0.0025381 k( 248) = ( 0.5540540 0.3918919 0.5540541), wk = 0.0025381 k( 249) = ( 0.5574324 0.3851351 0.5574324), wk = 0.0025381 k( 250) = ( 0.5608108 0.3783784 0.5608108), wk = 0.0025381 k( 251) = ( 0.5641892 0.3716216 0.5641892), wk = 0.0025381 k( 252) = ( 0.5675676 0.3648649 0.5675676), wk = 0.0025381 k( 253) = ( 0.5709460 0.3581081 0.5709460), wk = 0.0025381 k( 254) = ( 0.5743243 0.3513514 0.5743243), wk = 0.0025381 k( 255) = ( 0.5777027 0.3445946 0.5777027), wk = 0.0025381 k( 256) = ( 0.5810811 0.3378378 0.5810811), wk = 0.0025381 k( 257) = ( 0.5844595 0.3310811 0.5844595), wk = 0.0025381 k( 258) = ( 0.5878378 0.3243243 0.5878378), wk = 0.0025381 k( 259) = ( 0.5912162 0.3175676 0.5912162), wk = 0.0025381 k( 260) = ( 0.5945946 0.3108108 0.5945946), wk = 0.0025381 k( 261) = ( 0.5979730 0.3040541 0.5979730), wk = 0.0025381 k( 262) = ( 0.6013513 0.2972973 0.6013513), wk = 0.0025381 k( 263) = ( 0.6047297 0.2905405 0.6047297), wk = 0.0025381 k( 264) = ( 0.6081081 0.2837838 0.6081081), wk = 0.0025381 k( 265) = ( 0.6114865 0.2770270 0.6114865), wk = 0.0025381 k( 266) = ( 0.6148649 0.2702703 0.6148649), wk = 0.0025381 k( 267) = ( 0.6182432 0.2635135 0.6182432), wk = 0.0025381 k( 268) = ( 0.6216216 0.2567568 0.6216216), wk = 0.0025381 k( 269) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025381 k( 270) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025381 k( 271) = ( 0.6190476 0.2500000 0.6309524), wk = 0.0025381 k( 272) = ( 0.6130952 0.2500000 0.6369048), wk = 0.0025381 k( 273) = ( 0.6071429 0.2500000 0.6428571), wk = 0.0025381 k( 274) = ( 0.6011905 0.2500000 0.6488095), wk = 0.0025381 k( 275) = ( 0.5952381 0.2500000 0.6547619), wk = 0.0025381 k( 276) = ( 0.5892857 0.2500000 0.6607143), wk = 0.0025381 k( 277) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0025381 k( 278) = ( 0.5773810 0.2500000 0.6726190), wk = 0.0025381 k( 279) = ( 0.5714286 0.2500000 0.6785714), wk = 0.0025381 k( 280) = ( 0.5654762 0.2500000 0.6845238), wk = 0.0025381 k( 281) = ( 0.5595238 0.2500000 0.6904762), wk = 0.0025381 k( 282) = ( 0.5535714 0.2500000 0.6964286), wk = 0.0025381 k( 283) = ( 0.5476190 0.2500000 0.7023810), wk = 0.0025381 k( 284) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0025381 k( 285) = ( 0.5357143 0.2500000 0.7142857), wk = 0.0025381 k( 286) = ( 0.5297619 0.2500000 0.7202381), wk = 0.0025381 k( 287) = ( 0.5238095 0.2500000 0.7261905), wk = 0.0025381 k( 288) = ( 0.5178571 0.2500000 0.7321429), wk = 0.0025381 k( 289) = ( 0.5119048 0.2500000 0.7380952), wk = 0.0025381 k( 290) = ( 0.5059524 0.2500000 0.7440476), wk = 0.0025381 k( 291) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025381 k( 292) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025381 k( 293) = ( 0.5000000 0.2559524 0.7440476), wk = 0.0025381 k( 294) = ( 0.5000000 0.2619048 0.7380952), wk = 0.0025381 k( 295) = ( 0.5000000 0.2678571 0.7321429), wk = 0.0025381 k( 296) = ( 0.5000000 0.2738095 0.7261905), wk = 0.0025381 k( 297) = ( 0.5000000 0.2797619 0.7202381), wk = 0.0025381 k( 298) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0025381 k( 299) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0025381 k( 300) = ( 0.5000000 0.2976190 0.7023810), wk = 0.0025381 k( 301) = ( 0.5000000 0.3035714 0.6964286), wk = 0.0025381 k( 302) = ( 0.5000000 0.3095238 0.6904762), wk = 0.0025381 k( 303) = ( 0.5000000 0.3154762 0.6845238), wk = 0.0025381 k( 304) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0025381 k( 305) = ( 0.5000000 0.3273810 0.6726190), wk = 0.0025381 k( 306) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0025381 k( 307) = ( 0.5000000 0.3392857 0.6607143), wk = 0.0025381 k( 308) = ( 0.5000000 0.3452381 0.6547619), wk = 0.0025381 k( 309) = ( 0.5000000 0.3511905 0.6488095), wk = 0.0025381 k( 310) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0025381 k( 311) = ( 0.5000000 0.3630952 0.6369048), wk = 0.0025381 k( 312) = ( 0.5000000 0.3690476 0.6309524), wk = 0.0025381 k( 313) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0025381 k( 314) = ( 0.5000000 0.3809524 0.6190476), wk = 0.0025381 k( 315) = ( 0.5000000 0.3869048 0.6130952), wk = 0.0025381 k( 316) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0025381 k( 317) = ( 0.5000000 0.3988095 0.6011905), wk = 0.0025381 k( 318) = ( 0.5000000 0.4047619 0.5952381), wk = 0.0025381 k( 319) = ( 0.5000000 0.4107143 0.5892857), wk = 0.0025381 k( 320) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0025381 k( 321) = ( 0.5000000 0.4226191 0.5773810), wk = 0.0025381 k( 322) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0025381 k( 323) = ( 0.5000000 0.4345238 0.5654762), wk = 0.0025381 k( 324) = ( 0.5000000 0.4404762 0.5595238), wk = 0.0025381 k( 325) = ( 0.5000000 0.4464286 0.5535714), wk = 0.0025381 k( 326) = ( 0.5000000 0.4523810 0.5476190), wk = 0.0025381 k( 327) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0025381 k( 328) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0025381 k( 329) = ( 0.5000000 0.4702381 0.5297619), wk = 0.0025381 k( 330) = ( 0.5000000 0.4761905 0.5238095), wk = 0.0025381 k( 331) = ( 0.5000000 0.4821429 0.5178571), wk = 0.0025381 k( 332) = ( 0.5000000 0.4880952 0.5119048), wk = 0.0025381 k( 333) = ( 0.5000000 0.4940476 0.5059524), wk = 0.0025381 k( 334) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025381 k( 335) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025381 k( 336) = ( 0.4966216 0.4966216 0.5067568), wk = 0.0025381 k( 337) = ( 0.4932432 0.4932432 0.5135135), wk = 0.0025381 k( 338) = ( 0.4898649 0.4898649 0.5202703), wk = 0.0025381 k( 339) = ( 0.4864865 0.4864865 0.5270270), wk = 0.0025381 k( 340) = ( 0.4831081 0.4831081 0.5337838), wk = 0.0025381 k( 341) = ( 0.4797297 0.4797297 0.5405405), wk = 0.0025381 k( 342) = ( 0.4763514 0.4763514 0.5472973), wk = 0.0025381 k( 343) = ( 0.4729730 0.4729730 0.5540540), wk = 0.0025381 k( 344) = ( 0.4695946 0.4695946 0.5608108), wk = 0.0025381 k( 345) = ( 0.4662162 0.4662162 0.5675676), wk = 0.0025381 k( 346) = ( 0.4628378 0.4628378 0.5743243), wk = 0.0025381 k( 347) = ( 0.4594595 0.4594595 0.5810811), wk = 0.0025381 k( 348) = ( 0.4560811 0.4560811 0.5878378), wk = 0.0025381 k( 349) = ( 0.4527027 0.4527027 0.5945946), wk = 0.0025381 k( 350) = ( 0.4493243 0.4493243 0.6013513), wk = 0.0025381 k( 351) = ( 0.4459459 0.4459460 0.6081081), wk = 0.0025381 k( 352) = ( 0.4425676 0.4425676 0.6148649), wk = 0.0025381 k( 353) = ( 0.4391892 0.4391892 0.6216216), wk = 0.0025381 k( 354) = ( 0.4358108 0.4358108 0.6283784), wk = 0.0025381 k( 355) = ( 0.4324324 0.4324324 0.6351351), wk = 0.0025381 k( 356) = ( 0.4290541 0.4290541 0.6418919), wk = 0.0025381 k( 357) = ( 0.4256757 0.4256757 0.6486487), wk = 0.0025381 k( 358) = ( 0.4222973 0.4222973 0.6554054), wk = 0.0025381 k( 359) = ( 0.4189189 0.4189189 0.6621622), wk = 0.0025381 k( 360) = ( 0.4155405 0.4155405 0.6689189), wk = 0.0025381 k( 361) = ( 0.4121622 0.4121622 0.6756757), wk = 0.0025381 k( 362) = ( 0.4087838 0.4087838 0.6824324), wk = 0.0025381 k( 363) = ( 0.4054054 0.4054054 0.6891892), wk = 0.0025381 k( 364) = ( 0.4020270 0.4020270 0.6959460), wk = 0.0025381 k( 365) = ( 0.3986486 0.3986486 0.7027027), wk = 0.0025381 k( 366) = ( 0.3952703 0.3952703 0.7094595), wk = 0.0025381 k( 367) = ( 0.3918919 0.3918919 0.7162162), wk = 0.0025381 k( 368) = ( 0.3885135 0.3885135 0.7229730), wk = 0.0025381 k( 369) = ( 0.3851351 0.3851351 0.7297297), wk = 0.0025381 k( 370) = ( 0.3817568 0.3817568 0.7364865), wk = 0.0025381 k( 371) = ( 0.3783784 0.3783784 0.7432432), wk = 0.0025381 k( 372) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025381 k( 373) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025381 k( 374) = ( 0.6190476 0.2380952 0.6190476), wk = 0.0025381 k( 375) = ( 0.6130952 0.2261905 0.6130952), wk = 0.0025381 k( 376) = ( 0.6071429 0.2142857 0.6071429), wk = 0.0025381 k( 377) = ( 0.6011905 0.2023810 0.6011905), wk = 0.0025381 k( 378) = ( 0.5952381 0.1904762 0.5952381), wk = 0.0025381 k( 379) = ( 0.5892857 0.1785714 0.5892857), wk = 0.0025381 k( 380) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0025381 k( 381) = ( 0.5773810 0.1547619 0.5773810), wk = 0.0025381 k( 382) = ( 0.5714286 0.1428571 0.5714286), wk = 0.0025381 k( 383) = ( 0.5654762 0.1309524 0.5654762), wk = 0.0025381 k( 384) = ( 0.5595238 0.1190476 0.5595238), wk = 0.0025381 k( 385) = ( 0.5535714 0.1071429 0.5535714), wk = 0.0025381 k( 386) = ( 0.5476190 0.0952381 0.5476190), wk = 0.0025381 k( 387) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0025381 k( 388) = ( 0.5357143 0.0714286 0.5357143), wk = 0.0025381 k( 389) = ( 0.5297619 0.0595238 0.5297619), wk = 0.0025381 k( 390) = ( 0.5238095 0.0476190 0.5238095), wk = 0.0025381 k( 391) = ( 0.5178571 0.0357143 0.5178571), wk = 0.0025381 k( 392) = ( 0.5119048 0.0238095 0.5119048), wk = 0.0025381 k( 393) = ( 0.5059524 0.0119048 0.5059524), wk = 0.0025381 k( 394) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025381 Dense grid: 34333 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 12387 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 88, 24) NL pseudopotentials 0.05 Mb ( 44, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 955) G-vector shells 0.00 Mb ( 293) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 88, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Check: negative/imaginary core charge= -0.000008 0.000000 The potential is recalculated from file : ./ScP.save/charge-density.dat Starting wfc are 28 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 2.7 secs Computing kpt #: 3 total cpu time spent up to now is 2.9 secs Computing kpt #: 4 total cpu time spent up to now is 3.0 secs Computing kpt #: 5 total cpu time spent up to now is 3.2 secs Computing kpt #: 6 total cpu time spent up to now is 3.3 secs Computing kpt #: 7 total cpu time spent up to now is 3.4 secs Computing kpt #: 8 total cpu time spent up to now is 3.5 secs Computing kpt #: 9 total cpu time spent up to now is 3.6 secs Computing kpt #: 10 total cpu time spent up to now is 3.7 secs Computing kpt #: 11 total cpu time spent up to now is 3.8 secs Computing kpt #: 12 total cpu time spent up to now is 3.9 secs Computing kpt #: 13 total cpu time spent up to now is 4.0 secs Computing kpt #: 14 total cpu time spent up to now is 4.1 secs Computing kpt #: 15 total cpu time spent up to now is 4.2 secs Computing kpt #: 16 total cpu time spent up to now is 4.3 secs Computing kpt #: 17 total cpu time spent up to now is 4.4 secs Computing kpt #: 18 total cpu time spent up to now is 4.5 secs Computing kpt #: 19 total cpu time spent up to now is 4.6 secs Computing kpt #: 20 total cpu time spent up to now is 4.7 secs Computing kpt #: 21 total cpu time spent up to now is 4.8 secs Computing kpt #: 22 total cpu time spent up to now is 4.9 secs Computing kpt #: 23 total cpu time spent up to now is 5.0 secs Computing kpt #: 24 total cpu time spent up to now is 5.1 secs Computing kpt #: 25 total cpu time spent up to now is 5.2 secs Computing kpt #: 26 total cpu time spent up to now is 5.3 secs Computing kpt #: 27 total cpu time spent up to now is 5.5 secs Computing kpt #: 28 total cpu time spent up to now is 5.6 secs Computing kpt #: 29 total cpu time spent up to now is 5.7 secs Computing kpt #: 30 total cpu time spent up to now is 5.8 secs Computing kpt #: 31 total cpu time spent up to now is 5.9 secs Computing kpt #: 32 total cpu time spent up to now is 6.0 secs Computing kpt #: 33 total cpu time spent up to now is 6.1 secs Computing kpt #: 34 total cpu time spent up to now is 6.2 secs Computing kpt #: 35 total cpu time spent up to now is 6.3 secs Computing kpt #: 36 total cpu time spent up to now is 6.4 secs Computing kpt #: 37 total cpu time spent up to now is 6.5 secs Computing kpt #: 38 total cpu time spent up to now is 6.6 secs Computing kpt #: 39 total cpu time spent up to now is 6.7 secs Computing kpt #: 40 total cpu time spent up to now is 6.8 secs Computing kpt #: 41 total cpu time spent up to now is 6.9 secs Computing kpt #: 42 total cpu time spent up to now is 7.0 secs Computing kpt #: 43 total cpu time spent up to now is 7.1 secs Computing kpt #: 44 total cpu time spent up to now is 7.2 secs Computing kpt #: 45 total cpu time spent up to now is 7.3 secs Computing kpt #: 46 total cpu time spent up to now is 7.4 secs Computing kpt #: 47 total cpu time spent up to now is 7.5 secs Computing kpt #: 48 total cpu time spent up to now is 7.6 secs Computing kpt #: 49 total cpu time spent up to now is 7.7 secs Computing kpt #: 50 total cpu time spent up to now is 7.8 secs Computing kpt #: 51 total cpu time spent up to now is 7.9 secs Computing kpt #: 52 total cpu time spent up to now is 8.0 secs Computing kpt #: 53 total cpu time spent up to now is 8.1 secs Computing kpt #: 54 total cpu time spent up to now is 8.2 secs Computing kpt #: 55 total cpu time spent up to now is 8.3 secs Computing kpt #: 56 total cpu time spent up to now is 8.4 secs Computing kpt #: 57 total cpu time spent up to now is 8.5 secs Computing kpt #: 58 total cpu time spent up to now is 8.6 secs Computing kpt #: 59 total cpu time spent up to now is 8.7 secs Computing kpt #: 60 total cpu time spent up to now is 8.8 secs Computing kpt #: 61 total cpu time spent up to now is 8.9 secs Computing kpt #: 62 total cpu time spent up to now is 9.0 secs Computing kpt #: 63 total cpu time spent up to now is 9.2 secs Computing kpt #: 64 total cpu time spent up to now is 9.3 secs Computing kpt #: 65 total cpu time spent up to now is 9.4 secs Computing kpt #: 66 total cpu time spent up to now is 9.5 secs Computing kpt #: 67 total cpu time spent up to now is 9.6 secs Computing kpt #: 68 total cpu time spent up to now is 9.7 secs Computing kpt #: 69 total cpu time spent up to now is 9.8 secs Computing kpt #: 70 total cpu time spent up to now is 9.9 secs Computing kpt #: 71 total cpu time spent up to now is 10.0 secs Computing kpt #: 72 total cpu time spent up to now is 10.1 secs Computing kpt #: 73 total cpu time spent up to now is 10.2 secs Computing kpt #: 74 total cpu time spent up to now is 10.3 secs Computing kpt #: 75 total cpu time spent up to now is 10.4 secs Computing kpt #: 76 total cpu time spent up to now is 10.6 secs Computing kpt #: 77 total cpu time spent up to now is 10.7 secs Computing kpt #: 78 total cpu time spent up to now is 10.8 secs Computing kpt #: 79 total cpu time spent up to now is 10.9 secs Computing kpt #: 80 total cpu time spent up to now is 11.0 secs Computing kpt #: 81 total cpu time spent up to now is 11.2 secs Computing kpt #: 82 total cpu time spent up to now is 11.3 secs Computing kpt #: 83 total cpu time spent up to now is 11.4 secs Computing kpt #: 84 total cpu time spent up to now is 11.6 secs Computing kpt #: 85 total cpu time spent up to now is 11.7 secs Computing kpt #: 86 total cpu time spent up to now is 11.8 secs Computing kpt #: 87 total cpu time spent up to now is 11.9 secs Computing kpt #: 88 total cpu time spent up to now is 12.0 secs Computing kpt #: 89 total cpu time spent up to now is 12.1 secs Computing kpt #: 90 total cpu time spent up to now is 12.2 secs Computing kpt #: 91 total cpu time spent up to now is 12.3 secs Computing kpt #: 92 total cpu time spent up to now is 12.4 secs Computing kpt #: 93 total cpu time spent up to now is 12.6 secs Computing kpt #: 94 total cpu time spent up to now is 12.7 secs Computing kpt #: 95 total cpu time spent up to now is 12.9 secs Computing kpt #: 96 total cpu time spent up to now is 13.0 secs Computing kpt #: 97 total cpu time spent up to now is 13.1 secs Computing kpt #: 98 total cpu time spent up to now is 13.2 secs Computing kpt #: 99 total cpu time spent up to now is 13.3 secs Computing kpt #: 100 total cpu time spent up to now is 13.5 secs Computing kpt #: 101 total cpu time spent up to now is 13.6 secs Computing kpt #: 102 total cpu time spent up to now is 13.8 secs Computing kpt #: 103 total cpu time spent up to now is 14.0 secs Computing kpt #: 104 total cpu time spent up to now is 14.1 secs Computing kpt #: 105 total cpu time spent up to now is 14.3 secs Computing kpt #: 106 total cpu time spent up to now is 14.5 secs Computing kpt #: 107 total cpu time spent up to now is 14.7 secs Computing kpt #: 108 total cpu time spent up to now is 14.9 secs Computing kpt #: 109 total cpu time spent up to now is 15.1 secs Computing kpt #: 110 total cpu time spent up to now is 15.3 secs Computing kpt #: 111 total cpu time spent up to now is 15.5 secs Computing kpt #: 112 total cpu time spent up to now is 15.7 secs Computing kpt #: 113 total cpu time spent up to now is 15.8 secs Computing kpt #: 114 total cpu time spent up to now is 15.9 secs Computing kpt #: 115 total cpu time spent up to now is 16.0 secs Computing kpt #: 116 total cpu time spent up to now is 16.1 secs Computing kpt #: 117 total cpu time spent up to now is 16.2 secs Computing kpt #: 118 total cpu time spent up to now is 16.3 secs Computing kpt #: 119 total cpu time spent up to now is 16.4 secs Computing kpt #: 120 total cpu time spent up to now is 16.5 secs Computing kpt #: 121 total cpu time spent up to now is 16.6 secs Computing kpt #: 122 total cpu time spent up to now is 16.7 secs Computing kpt #: 123 total cpu time spent up to now is 16.8 secs Computing kpt #: 124 total cpu time spent up to now is 16.9 secs Computing kpt #: 125 total cpu time spent up to now is 17.0 secs Computing kpt #: 126 total cpu time spent up to now is 17.1 secs Computing kpt #: 127 total cpu time spent up to now is 17.2 secs Computing kpt #: 128 total cpu time spent up to now is 17.3 secs Computing kpt #: 129 total cpu time spent up to now is 17.4 secs Computing kpt #: 130 total cpu time spent up to now is 17.5 secs Computing kpt #: 131 total cpu time spent up to now is 17.6 secs Computing kpt #: 132 total cpu time spent up to now is 17.7 secs Computing kpt #: 133 total cpu time spent up to now is 17.8 secs Computing kpt #: 134 total cpu time spent up to now is 17.9 secs Computing kpt #: 135 total cpu time spent up to now is 18.0 secs Computing kpt #: 136 total cpu time spent up to now is 18.1 secs Computing kpt #: 137 total cpu time spent up to now is 18.2 secs Computing kpt #: 138 total cpu time spent up to now is 18.3 secs Computing kpt #: 139 total cpu time spent up to now is 18.3 secs Computing kpt #: 140 total cpu time spent up to now is 18.4 secs Computing kpt #: 141 total cpu time spent up to now is 18.5 secs Computing kpt #: 142 total cpu time spent up to now is 18.6 secs Computing kpt #: 143 total cpu time spent up to now is 18.7 secs Computing kpt #: 144 total cpu time spent up to now is 18.8 secs Computing kpt #: 145 total cpu time spent up to now is 18.9 secs Computing kpt #: 146 total cpu time spent up to now is 19.0 secs Computing kpt #: 147 total cpu time spent up to now is 19.1 secs Computing kpt #: 148 total cpu time spent up to now is 19.2 secs Computing kpt #: 149 total cpu time spent up to now is 19.2 secs Computing kpt #: 150 total cpu time spent up to now is 19.3 secs Computing kpt #: 151 total cpu time spent up to now is 19.4 secs Computing kpt #: 152 total cpu time spent up to now is 19.5 secs Computing kpt #: 153 total cpu time spent up to now is 19.6 secs Computing kpt #: 154 total cpu time spent up to now is 19.7 secs Computing kpt #: 155 total cpu time spent up to now is 19.8 secs Computing kpt #: 156 total cpu time spent up to now is 19.9 secs Computing kpt #: 157 total cpu time spent up to now is 20.0 secs Computing kpt #: 158 total cpu time spent up to now is 20.1 secs Computing kpt #: 159 total cpu time spent up to now is 20.2 secs Computing kpt #: 160 total cpu time spent up to now is 20.3 secs Computing kpt #: 161 total cpu time spent up to now is 20.4 secs Computing kpt #: 162 total cpu time spent up to now is 20.5 secs Computing kpt #: 163 total cpu time spent up to now is 20.6 secs Computing kpt #: 164 total cpu time spent up to now is 20.7 secs Computing kpt #: 165 total cpu time spent up to now is 20.8 secs Computing kpt #: 166 total cpu time spent up to now is 20.9 secs Computing kpt #: 167 total cpu time spent up to now is 21.0 secs Computing kpt #: 168 total cpu time spent up to now is 21.1 secs Computing kpt #: 169 total cpu time spent up to now is 21.2 secs Computing kpt #: 170 total cpu time spent up to now is 21.3 secs Computing kpt #: 171 total cpu time spent up to now is 21.4 secs Computing kpt #: 172 total cpu time spent up to now is 21.5 secs Computing kpt #: 173 total cpu time spent up to now is 21.7 secs Computing kpt #: 174 total cpu time spent up to now is 21.9 secs Computing kpt #: 175 total cpu time spent up to now is 22.1 secs Computing kpt #: 176 total cpu time spent up to now is 22.3 secs Computing kpt #: 177 total cpu time spent up to now is 22.5 secs Computing kpt #: 178 total cpu time spent up to now is 22.6 secs Computing kpt #: 179 total cpu time spent up to now is 22.7 secs Computing kpt #: 180 total cpu time spent up to now is 22.8 secs Computing kpt #: 181 total cpu time spent up to now is 23.0 secs Computing kpt #: 182 total cpu time spent up to now is 23.2 secs Computing kpt #: 183 total cpu time spent up to now is 23.3 secs Computing kpt #: 184 total cpu time spent up to now is 23.5 secs Computing kpt #: 185 total cpu time spent up to now is 23.6 secs Computing kpt #: 186 total cpu time spent up to now is 23.8 secs Computing kpt #: 187 total cpu time spent up to now is 24.0 secs Computing kpt #: 188 total cpu time spent up to now is 24.2 secs Computing kpt #: 189 total cpu time spent up to now is 24.4 secs Computing kpt #: 190 total cpu time spent up to now is 24.6 secs Computing kpt #: 191 total cpu time spent up to now is 24.7 secs Computing kpt #: 192 total cpu time spent up to now is 24.9 secs Computing kpt #: 193 total cpu time spent up to now is 25.1 secs Computing kpt #: 194 total cpu time spent up to now is 25.2 secs Computing kpt #: 195 total cpu time spent up to now is 25.4 secs Computing kpt #: 196 total cpu time spent up to now is 25.5 secs Computing kpt #: 197 total cpu time spent up to now is 25.6 secs Computing kpt #: 198 total cpu time spent up to now is 25.7 secs Computing kpt #: 199 total cpu time spent up to now is 25.9 secs Computing kpt #: 200 total cpu time spent up to now is 26.0 secs Computing kpt #: 201 total cpu time spent up to now is 26.1 secs Computing kpt #: 202 total cpu time spent up to now is 26.2 secs Computing kpt #: 203 total cpu time spent up to now is 26.3 secs Computing kpt #: 204 total cpu time spent up to now is 26.6 secs Computing kpt #: 205 total cpu time spent up to now is 26.7 secs Computing kpt #: 206 total cpu time spent up to now is 26.8 secs Computing kpt #: 207 total cpu time spent up to now is 26.9 secs Computing kpt #: 208 total cpu time spent up to now is 27.0 secs Computing kpt #: 209 total cpu time spent up to now is 27.2 secs Computing kpt #: 210 total cpu time spent up to now is 27.3 secs Computing kpt #: 211 total cpu time spent up to now is 27.4 secs Computing kpt #: 212 total cpu time spent up to now is 27.6 secs Computing kpt #: 213 total cpu time spent up to now is 27.7 secs Computing kpt #: 214 total cpu time spent up to now is 27.8 secs Computing kpt #: 215 total cpu time spent up to now is 28.0 secs Computing kpt #: 216 total cpu time spent up to now is 28.1 secs Computing kpt #: 217 total cpu time spent up to now is 28.2 secs Computing kpt #: 218 total cpu time spent up to now is 28.4 secs Computing kpt #: 219 total cpu time spent up to now is 28.5 secs Computing kpt #: 220 total cpu time spent up to now is 28.7 secs Computing kpt #: 221 total cpu time spent up to now is 28.8 secs Computing kpt #: 222 total cpu time spent up to now is 29.0 secs Computing kpt #: 223 total cpu time spent up to now is 29.1 secs Computing kpt #: 224 total cpu time spent up to now is 29.3 secs Computing kpt #: 225 total cpu time spent up to now is 29.4 secs Computing kpt #: 226 total cpu time spent up to now is 29.6 secs Computing kpt #: 227 total cpu time spent up to now is 29.7 secs Computing kpt #: 228 total cpu time spent up to now is 29.9 secs Computing kpt #: 229 total cpu time spent up to now is 30.0 secs Computing kpt #: 230 total cpu time spent up to now is 30.1 secs Computing kpt #: 231 total cpu time spent up to now is 30.2 secs Computing kpt #: 232 total cpu time spent up to now is 30.3 secs Computing kpt #: 233 total cpu time spent up to now is 30.4 secs Computing kpt #: 234 total cpu time spent up to now is 30.6 secs Computing kpt #: 235 total cpu time spent up to now is 30.7 secs Computing kpt #: 236 total cpu time spent up to now is 30.8 secs Computing kpt #: 237 total cpu time spent up to now is 30.9 secs Computing kpt #: 238 total cpu time spent up to now is 31.0 secs Computing kpt #: 239 total cpu time spent up to now is 31.1 secs Computing kpt #: 240 total cpu time spent up to now is 31.2 secs Computing kpt #: 241 total cpu time spent up to now is 31.4 secs Computing kpt #: 242 total cpu time spent up to now is 31.5 secs Computing kpt #: 243 total cpu time spent up to now is 31.6 secs Computing kpt #: 244 total cpu time spent up to now is 31.7 secs Computing kpt #: 245 total cpu time spent up to now is 31.8 secs Computing kpt #: 246 total cpu time spent up to now is 31.9 secs Computing kpt #: 247 total cpu time spent up to now is 32.0 secs Computing kpt #: 248 total cpu time spent up to now is 32.1 secs Computing kpt #: 249 total cpu time spent up to now is 32.2 secs Computing kpt #: 250 total cpu time spent up to now is 32.4 secs Computing kpt #: 251 total cpu time spent up to now is 32.5 secs Computing kpt #: 252 total cpu time spent up to now is 32.6 secs Computing kpt #: 253 total cpu time spent up to now is 32.7 secs Computing kpt #: 254 total cpu time spent up to now is 32.8 secs Computing kpt #: 255 total cpu time spent up to now is 32.9 secs Computing kpt #: 256 total cpu time spent up to now is 33.0 secs Computing kpt #: 257 total cpu time spent up to now is 33.1 secs Computing kpt #: 258 total cpu time spent up to now is 33.3 secs Computing kpt #: 259 total cpu time spent up to now is 33.4 secs Computing kpt #: 260 total cpu time spent up to now is 33.5 secs Computing kpt #: 261 total cpu time spent up to now is 33.6 secs Computing kpt #: 262 total cpu time spent up to now is 33.7 secs Computing kpt #: 263 total cpu time spent up to now is 33.8 secs Computing kpt #: 264 total cpu time spent up to now is 33.9 secs Computing kpt #: 265 total cpu time spent up to now is 34.0 secs Computing kpt #: 266 total cpu time spent up to now is 34.1 secs Computing kpt #: 267 total cpu time spent up to now is 34.3 secs Computing kpt #: 268 total cpu time spent up to now is 34.4 secs Computing kpt #: 269 total cpu time spent up to now is 34.5 secs Computing kpt #: 270 total cpu time spent up to now is 34.6 secs Computing kpt #: 271 total cpu time spent up to now is 34.7 secs Computing kpt #: 272 total cpu time spent up to now is 34.9 secs Computing kpt #: 273 total cpu time spent up to now is 35.1 secs Computing kpt #: 274 total cpu time spent up to now is 35.3 secs Computing kpt #: 275 total cpu time spent up to now is 35.4 secs Computing kpt #: 276 total cpu time spent up to now is 35.6 secs Computing kpt #: 277 total cpu time spent up to now is 35.8 secs Computing kpt #: 278 total cpu time spent up to now is 35.9 secs Computing kpt #: 279 total cpu time spent up to now is 36.1 secs Computing kpt #: 280 total cpu time spent up to now is 36.3 secs Computing kpt #: 281 total cpu time spent up to now is 36.4 secs Computing kpt #: 282 total cpu time spent up to now is 36.6 secs Computing kpt #: 283 total cpu time spent up to now is 36.7 secs Computing kpt #: 284 total cpu time spent up to now is 36.9 secs Computing kpt #: 285 total cpu time spent up to now is 37.0 secs Computing kpt #: 286 total cpu time spent up to now is 37.1 secs Computing kpt #: 287 total cpu time spent up to now is 37.2 secs Computing kpt #: 288 total cpu time spent up to now is 37.3 secs Computing kpt #: 289 total cpu time spent up to now is 37.4 secs Computing kpt #: 290 total cpu time spent up to now is 37.5 secs Computing kpt #: 291 total cpu time spent up to now is 37.6 secs Computing kpt #: 292 total cpu time spent up to now is 37.7 secs Computing kpt #: 293 total cpu time spent up to now is 37.8 secs Computing kpt #: 294 total cpu time spent up to now is 38.0 secs Computing kpt #: 295 total cpu time spent up to now is 38.1 secs Computing kpt #: 296 total cpu time spent up to now is 38.2 secs Computing kpt #: 297 total cpu time spent up to now is 38.3 secs Computing kpt #: 298 total cpu time spent up to now is 38.4 secs Computing kpt #: 299 total cpu time spent up to now is 38.5 secs Computing kpt #: 300 total cpu time spent up to now is 38.6 secs Computing kpt #: 301 total cpu time spent up to now is 38.7 secs Computing kpt #: 302 total cpu time spent up to now is 38.8 secs Computing kpt #: 303 total cpu time spent up to now is 38.9 secs Computing kpt #: 304 total cpu time spent up to now is 39.1 secs Computing kpt #: 305 total cpu time spent up to now is 39.3 secs Computing kpt #: 306 total cpu time spent up to now is 39.5 secs Computing kpt #: 307 total cpu time spent up to now is 39.7 secs Computing kpt #: 308 total cpu time spent up to now is 39.9 secs Computing kpt #: 309 total cpu time spent up to now is 40.0 secs Computing kpt #: 310 total cpu time spent up to now is 40.2 secs Computing kpt #: 311 total cpu time spent up to now is 40.3 secs Computing kpt #: 312 total cpu time spent up to now is 40.5 secs Computing kpt #: 313 total cpu time spent up to now is 40.6 secs Computing kpt #: 314 total cpu time spent up to now is 40.7 secs Computing kpt #: 315 total cpu time spent up to now is 40.8 secs Computing kpt #: 316 total cpu time spent up to now is 40.9 secs Computing kpt #: 317 total cpu time spent up to now is 41.0 secs Computing kpt #: 318 total cpu time spent up to now is 41.1 secs Computing kpt #: 319 total cpu time spent up to now is 41.2 secs Computing kpt #: 320 total cpu time spent up to now is 41.3 secs Computing kpt #: 321 total cpu time spent up to now is 41.5 secs Computing kpt #: 322 total cpu time spent up to now is 41.6 secs Computing kpt #: 323 total cpu time spent up to now is 41.7 secs Computing kpt #: 324 total cpu time spent up to now is 41.8 secs Computing kpt #: 325 total cpu time spent up to now is 41.9 secs Computing kpt #: 326 total cpu time spent up to now is 42.0 secs Computing kpt #: 327 total cpu time spent up to now is 42.1 secs Computing kpt #: 328 total cpu time spent up to now is 42.2 secs Computing kpt #: 329 total cpu time spent up to now is 42.3 secs Computing kpt #: 330 total cpu time spent up to now is 42.4 secs Computing kpt #: 331 total cpu time spent up to now is 42.7 secs Computing kpt #: 332 total cpu time spent up to now is 42.8 secs Computing kpt #: 333 total cpu time spent up to now is 42.9 secs Computing kpt #: 334 total cpu time spent up to now is 43.0 secs Computing kpt #: 335 total cpu time spent up to now is 43.1 secs Computing kpt #: 336 total cpu time spent up to now is 43.2 secs Computing kpt #: 337 total cpu time spent up to now is 43.3 secs Computing kpt #: 338 total cpu time spent up to now is 43.4 secs Computing kpt #: 339 total cpu time spent up to now is 43.5 secs Computing kpt #: 340 total cpu time spent up to now is 43.6 secs Computing kpt #: 341 total cpu time spent up to now is 43.8 secs Computing kpt #: 342 total cpu time spent up to now is 43.9 secs Computing kpt #: 343 total cpu time spent up to now is 44.0 secs Computing kpt #: 344 total cpu time spent up to now is 44.1 secs Computing kpt #: 345 total cpu time spent up to now is 44.2 secs Computing kpt #: 346 total cpu time spent up to now is 44.3 secs Computing kpt #: 347 total cpu time spent up to now is 44.5 secs Computing kpt #: 348 total cpu time spent up to now is 44.6 secs Computing kpt #: 349 total cpu time spent up to now is 44.7 secs Computing kpt #: 350 total cpu time spent up to now is 44.8 secs Computing kpt #: 351 total cpu time spent up to now is 44.9 secs Computing kpt #: 352 total cpu time spent up to now is 45.0 secs Computing kpt #: 353 total cpu time spent up to now is 45.1 secs Computing kpt #: 354 total cpu time spent up to now is 45.2 secs Computing kpt #: 355 total cpu time spent up to now is 45.3 secs Computing kpt #: 356 total cpu time spent up to now is 45.4 secs Computing kpt #: 357 total cpu time spent up to now is 45.6 secs Computing kpt #: 358 total cpu time spent up to now is 45.7 secs Computing kpt #: 359 total cpu time spent up to now is 45.8 secs Computing kpt #: 360 total cpu time spent up to now is 45.9 secs Computing kpt #: 361 total cpu time spent up to now is 46.0 secs Computing kpt #: 362 total cpu time spent up to now is 46.1 secs Computing kpt #: 363 total cpu time spent up to now is 46.2 secs Computing kpt #: 364 total cpu time spent up to now is 46.3 secs Computing kpt #: 365 total cpu time spent up to now is 46.4 secs Computing kpt #: 366 total cpu time spent up to now is 46.6 secs Computing kpt #: 367 total cpu time spent up to now is 46.7 secs Computing kpt #: 368 total cpu time spent up to now is 46.8 secs Computing kpt #: 369 total cpu time spent up to now is 46.9 secs Computing kpt #: 370 total cpu time spent up to now is 47.0 secs Computing kpt #: 371 total cpu time spent up to now is 47.1 secs Computing kpt #: 372 total cpu time spent up to now is 47.2 secs Computing kpt #: 373 total cpu time spent up to now is 47.3 secs Computing kpt #: 374 total cpu time spent up to now is 47.5 secs Computing kpt #: 375 total cpu time spent up to now is 47.7 secs Computing kpt #: 376 total cpu time spent up to now is 47.9 secs Computing kpt #: 377 total cpu time spent up to now is 48.0 secs Computing kpt #: 378 total cpu time spent up to now is 48.1 secs Computing kpt #: 379 total cpu time spent up to now is 48.2 secs Computing kpt #: 380 total cpu time spent up to now is 48.3 secs Computing kpt #: 381 total cpu time spent up to now is 48.4 secs Computing kpt #: 382 total cpu time spent up to now is 48.5 secs Computing kpt #: 383 total cpu time spent up to now is 48.6 secs Computing kpt #: 384 total cpu time spent up to now is 48.7 secs Computing kpt #: 385 total cpu time spent up to now is 48.8 secs Computing kpt #: 386 total cpu time spent up to now is 48.9 secs Computing kpt #: 387 total cpu time spent up to now is 49.0 secs Computing kpt #: 388 total cpu time spent up to now is 49.2 secs Computing kpt #: 389 total cpu time spent up to now is 49.3 secs Computing kpt #: 390 total cpu time spent up to now is 49.4 secs Computing kpt #: 391 total cpu time spent up to now is 49.5 secs Computing kpt #: 392 total cpu time spent up to now is 49.6 secs Computing kpt #: 393 total cpu time spent up to now is 49.7 secs Computing kpt #: 394 total cpu time spent up to now is 49.8 secs ethr = 6.25E-08, avg # of iterations = 18.3 total cpu time spent up to now is 49.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -39.5768 -39.5768 -18.4983 -18.4983 -17.9894 -17.9894 -17.9894 -17.9894 -1.4279 -1.4279 10.4622 10.4622 10.5415 10.5415 10.5415 10.5415 10.8084 10.8084 10.8084 10.8084 10.8221 10.8221 11.1987 11.1987 k = 0.0083-0.0048 0.0068 ( 1471 PWs) bands (ev): -39.5767 -39.5767 -18.4983 -18.4983 -17.9895 -17.9895 -17.9895 -17.9895 -1.4267 -1.4267 10.4411 10.4411 10.5126 10.5126 10.5209 10.5209 10.8101 10.8101 10.8283 10.8283 10.8408 10.8408 11.1992 11.1992 k = 0.0167-0.0096 0.0136 ( 1471 PWs) bands (ev): -39.5767 -39.5767 -18.4985 -18.4985 -17.9897 -17.9897 -17.9895 -17.9895 -1.4229 -1.4229 10.3798 10.3798 10.4466 10.4466 10.4717 10.4717 10.8065 10.8065 10.8777 10.8777 10.8930 10.8930 11.2006 11.2006 k = 0.0250-0.0144 0.0204 ( 1491 PWs) bands (ev): -39.5767 -39.5767 -18.4988 -18.4988 -17.9902 -17.9902 -17.9897 -17.9897 -1.4168 -1.4168 10.2805 10.2805 10.3757 10.3757 10.4102 10.4102 10.7990 10.7990 10.9425 10.9425 10.9607 10.9607 11.2029 11.2029 k = 0.0333-0.0192 0.0272 ( 1499 PWs) bands (ev): -39.5766 -39.5766 -18.4992 -18.4992 -17.9907 -17.9907 -17.9900 -17.9900 -1.4082 -1.4082 10.1572 10.1572 10.3071 10.3071 10.3442 10.3442 10.7885 10.7885 11.0155 11.0155 11.0357 11.0357 11.2062 11.2062 k = 0.0417-0.0241 0.0340 ( 1507 PWs) bands (ev): -39.5765 -39.5765 -18.4996 -18.4996 -17.9914 -17.9914 -17.9903 -17.9903 -1.3972 -1.3972 10.0224 10.0224 10.2392 10.2392 10.2768 10.2768 10.7749 10.7749 11.0932 11.0932 11.1147 11.1147 11.2106 11.2106 k = 0.0500-0.0289 0.0408 ( 1511 PWs) bands (ev): -39.5764 -39.5764 -18.5001 -18.5001 -17.9921 -17.9921 -17.9906 -17.9906 -1.3837 -1.3837 9.8813 9.8813 10.1719 10.1719 10.2094 10.2094 10.7586 10.7586 11.1738 11.1738 11.1950 11.1950 11.2170 11.2170 k = 0.0583-0.0337 0.0476 ( 1519 PWs) bands (ev): -39.5763 -39.5763 -18.5007 -18.5007 -17.9930 -17.9930 -17.9911 -17.9911 -1.3679 -1.3679 9.7370 9.7370 10.1053 10.1053 10.1427 10.1427 10.7395 10.7395 11.2208 11.2208 11.2564 11.2564 11.2805 11.2805 k = 0.0667-0.0385 0.0544 ( 1519 PWs) bands (ev): -39.5761 -39.5761 -18.5014 -18.5014 -17.9940 -17.9940 -17.9915 -17.9915 -1.3498 -1.3498 9.5909 9.5909 10.0398 10.0398 10.0771 10.0771 10.7177 10.7177 11.2281 11.2281 11.3404 11.3404 11.3647 11.3647 k = 0.0750-0.0433 0.0612 ( 1523 PWs) bands (ev): -39.5760 -39.5760 -18.5022 -18.5022 -17.9951 -17.9951 -17.9920 -17.9920 -1.3294 -1.3294 9.4441 9.4441 9.9756 9.9756 10.0130 10.0130 10.6934 10.6934 11.2360 11.2360 11.4253 11.4253 11.4499 11.4499 k = 0.0833-0.0481 0.0680 ( 1523 PWs) bands (ev): -39.5758 -39.5758 -18.5030 -18.5030 -17.9963 -17.9963 -17.9926 -17.9926 -1.3068 -1.3068 9.2972 9.2972 9.9129 9.9129 9.9503 9.9503 10.6667 10.6667 11.2447 11.2447 11.5109 11.5109 11.5358 11.5358 k = 0.0917-0.0529 0.0748 ( 1523 PWs) bands (ev): -39.5756 -39.5756 -18.5039 -18.5039 -17.9976 -17.9976 -17.9932 -17.9932 -1.2820 -1.2820 9.1510 9.1510 9.8518 9.8518 9.8893 9.8893 10.6378 10.6378 11.2543 11.2543 11.5969 11.5969 11.6219 11.6219 k = 0.1000-0.0577 0.0816 ( 1523 PWs) bands (ev): -39.5754 -39.5754 -18.5049 -18.5049 -17.9991 -17.9991 -17.9938 -17.9938 -1.2551 -1.2551 9.0058 9.0058 9.7924 9.7924 9.8299 9.8299 10.6067 10.6067 11.2647 11.2647 11.6828 11.6828 11.7080 11.7080 k = 0.1083-0.0625 0.0885 ( 1523 PWs) bands (ev): -39.5751 -39.5751 -18.5059 -18.5059 -18.0006 -18.0006 -17.9945 -17.9945 -1.2261 -1.2261 8.8620 8.8620 9.7346 9.7346 9.7724 9.7724 10.5737 10.5737 11.2759 11.2759 11.7687 11.7687 11.7939 11.7939 k = 0.1167-0.0674 0.0953 ( 1523 PWs) bands (ev): -39.5749 -39.5749 -18.5071 -18.5071 -18.0022 -18.0022 -17.9953 -17.9953 -1.1952 -1.1952 8.7199 8.7199 9.6787 9.6787 9.7166 9.7166 10.5388 10.5388 11.2879 11.2879 11.8540 11.8540 11.8794 11.8794 k = 0.1250-0.0722 0.1021 ( 1531 PWs) bands (ev): -39.5746 -39.5746 -18.5083 -18.5083 -18.0040 -18.0040 -17.9961 -17.9961 -1.1624 -1.1624 8.5799 8.5799 9.6246 9.6246 9.6627 9.6627 10.5022 10.5022 11.3005 11.3005 11.9387 11.9387 11.9641 11.9641 k = 0.1333-0.0770 0.1089 ( 1531 PWs) bands (ev): -39.5743 -39.5743 -18.5095 -18.5095 -18.0058 -18.0058 -17.9970 -17.9970 -1.1279 -1.1279 8.4422 8.4422 9.5723 9.5723 9.6107 9.6107 10.4642 10.4642 11.3140 11.3140 12.0224 12.0224 12.0478 12.0478 k = 0.1417-0.0818 0.1157 ( 1531 PWs) bands (ev): -39.5741 -39.5741 -18.5108 -18.5108 -18.0077 -18.0077 -17.9978 -17.9978 -1.0916 -1.0916 8.3071 8.3071 9.5219 9.5219 9.5606 9.5606 10.4249 10.4249 11.3282 11.3282 12.1050 12.1050 12.1304 12.1304 k = 0.1500-0.0866 0.1225 ( 1535 PWs) bands (ev): -39.5738 -39.5738 -18.5122 -18.5122 -18.0096 -18.0096 -17.9988 -17.9988 -1.0537 -1.0537 8.1746 8.1746 9.4734 9.4734 9.5123 9.5123 10.3843 10.3843 11.3430 11.3430 12.1860 12.1860 12.2114 12.2114 k = 0.1583-0.0914 0.1293 ( 1535 PWs) bands (ev): -39.5734 -39.5734 -18.5136 -18.5136 -18.0117 -18.0117 -17.9997 -17.9997 -1.0143 -1.0143 8.0453 8.0453 9.4267 9.4267 9.4660 9.4660 10.3428 10.3428 11.3584 11.3584 12.2653 12.2653 12.2906 12.2906 k = 0.1667-0.0962 0.1361 ( 1531 PWs) bands (ev): -39.5731 -39.5731 -18.5151 -18.5151 -18.0137 -18.0137 -18.0007 -18.0007 -0.9736 -0.9736 7.9192 7.9192 9.3819 9.3819 9.4216 9.4216 10.3004 10.3004 11.3745 11.3745 12.3426 12.3426 12.3679 12.3679 k = 0.1750-0.1010 0.1429 ( 1531 PWs) bands (ev): -39.5728 -39.5728 -18.5165 -18.5165 -18.0158 -18.0158 -18.0017 -18.0017 -0.9316 -0.9316 7.7964 7.7964 9.3391 9.3391 9.3791 9.3791 10.2573 10.2573 11.3911 11.3911 12.4176 12.4176 12.4428 12.4428 k = 0.1833-0.1058 0.1497 ( 1531 PWs) bands (ev): -39.5724 -39.5724 -18.5181 -18.5181 -18.0180 -18.0180 -18.0028 -18.0028 -0.8885 -0.8885 7.6771 7.6771 9.2981 9.2981 9.3384 9.3384 10.2136 10.2136 11.4082 11.4082 12.4900 12.4900 12.5151 12.5151 k = 0.1917-0.1107 0.1565 ( 1535 PWs) bands (ev): -39.5721 -39.5721 -18.5197 -18.5197 -18.0202 -18.0202 -18.0038 -18.0038 -0.8444 -0.8444 7.5615 7.5615 9.2589 9.2589 9.2997 9.2997 10.1695 10.1695 11.4258 11.4258 12.5595 12.5595 12.5846 12.5846 k = 0.2000-0.1155 0.1633 ( 1535 PWs) bands (ev): -39.5717 -39.5717 -18.5213 -18.5213 -18.0224 -18.0224 -18.0049 -18.0049 -0.7994 -0.7994 7.4497 7.4497 9.2216 9.2216 9.2628 9.2628 10.1251 10.1251 11.4439 11.4439 12.6260 12.6260 12.6509 12.6509 k = 0.2083-0.1203 0.1701 ( 1539 PWs) bands (ev): -39.5714 -39.5714 -18.5229 -18.5229 -18.0247 -18.0247 -18.0060 -18.0060 -0.7538 -0.7538 7.3419 7.3419 9.1861 9.1861 9.2277 9.2277 10.0806 10.0806 11.4623 11.4623 12.6891 12.6891 12.7139 12.7139 k = 0.2167-0.1251 0.1769 ( 1539 PWs) bands (ev): -39.5710 -39.5710 -18.5245 -18.5245 -18.0269 -18.0269 -18.0072 -18.0072 -0.7075 -0.7075 7.2382 7.2382 9.1525 9.1525 9.1945 9.1945 10.0361 10.0361 11.4811 11.4811 12.7486 12.7486 12.7733 12.7733 k = 0.2250-0.1299 0.1837 ( 1539 PWs) bands (ev): -39.5706 -39.5706 -18.5262 -18.5262 -18.0292 -18.0292 -18.0083 -18.0083 -0.6609 -0.6609 7.1388 7.1388 9.1206 9.1206 9.1631 9.1631 9.9917 9.9917 11.5001 11.5001 12.8044 12.8044 12.8289 12.8289 k = 0.2333-0.1347 0.1905 ( 1539 PWs) bands (ev): -39.5703 -39.5703 -18.5279 -18.5279 -18.0315 -18.0315 -18.0094 -18.0094 -0.6140 -0.6140 7.0438 7.0438 9.0905 9.0905 9.1334 9.1334 9.9476 9.9476 11.5194 11.5194 12.8563 12.8563 12.8805 12.8805 k = 0.2417-0.1395 0.1973 ( 1539 PWs) bands (ev): -39.5699 -39.5699 -18.5295 -18.5295 -18.0337 -18.0337 -18.0106 -18.0106 -0.5669 -0.5669 6.9532 6.9532 9.0621 9.0621 9.1054 9.1054 9.9038 9.9038 11.5390 11.5390 12.9040 12.9040 12.9281 12.9281 k = 0.2500-0.1443 0.2041 ( 1523 PWs) bands (ev): -39.5695 -39.5695 -18.5311 -18.5311 -18.0359 -18.0359 -18.0117 -18.0117 -0.5200 -0.5200 6.8673 6.8673 9.0355 9.0355 9.0793 9.0793 9.8605 9.8605 11.5586 11.5586 12.9476 12.9476 12.9715 12.9715 k = 0.2583-0.1491 0.2109 ( 1551 PWs) bands (ev): -39.5691 -39.5691 -18.5329 -18.5329 -18.0383 -18.0383 -18.0130 -18.0130 -0.4733 -0.4733 6.7858 6.7858 9.0104 9.0104 9.0547 9.0547 9.8176 9.8176 11.5783 11.5783 12.9869 12.9869 13.0105 13.0105 k = 0.2667-0.1540 0.2177 ( 1555 PWs) bands (ev): -39.5688 -39.5688 -18.5346 -18.5346 -18.0405 -18.0405 -18.0141 -18.0141 -0.4270 -0.4270 6.7091 6.7091 8.9870 8.9870 9.0317 9.0317 9.7753 9.7753 11.5981 11.5981 13.0220 13.0220 13.0453 13.0453 k = 0.2750-0.1588 0.2245 ( 1555 PWs) bands (ev): -39.5684 -39.5684 -18.5362 -18.5362 -18.0427 -18.0427 -18.0153 -18.0153 -0.3812 -0.3812 6.6372 6.6372 8.9651 8.9651 9.0103 9.0103 9.7340 9.7340 11.6179 11.6179 13.0529 13.0529 13.0759 13.0759 k = 0.2833-0.1636 0.2313 ( 1555 PWs) bands (ev): -39.5680 -39.5680 -18.5378 -18.5378 -18.0449 -18.0449 -18.0164 -18.0164 -0.3361 -0.3361 6.5701 6.5701 8.9448 8.9448 8.9904 8.9904 9.6934 9.6934 11.6376 11.6376 13.0796 13.0796 13.1023 13.1023 k = 0.2917-0.1684 0.2381 ( 1571 PWs) bands (ev): -39.5676 -39.5676 -18.5395 -18.5395 -18.0470 -18.0470 -18.0177 -18.0177 -0.2920 -0.2920 6.5076 6.5076 8.9259 8.9259 8.9720 8.9720 9.6534 9.6534 11.6572 11.6572 13.1022 13.1022 13.1246 13.1246 k = 0.3000-0.1732 0.2449 ( 1572 PWs) bands (ev): -39.5673 -39.5673 -18.5411 -18.5411 -18.0491 -18.0491 -18.0188 -18.0188 -0.2488 -0.2488 6.4501 6.4501 8.9084 8.9084 8.9550 8.9550 9.6148 9.6148 11.6766 11.6766 13.1210 13.1210 13.1431 13.1431 k = 0.3083-0.1780 0.2518 ( 1572 PWs) bands (ev): -39.5669 -39.5669 -18.5426 -18.5426 -18.0511 -18.0511 -18.0199 -18.0199 -0.2067 -0.2067 6.3974 6.3974 8.8923 8.8923 8.9394 8.9394 9.5773 9.5773 11.6957 11.6957 13.1360 13.1360 13.1578 13.1578 k = 0.3167-0.1828 0.2586 ( 1572 PWs) bands (ev): -39.5666 -39.5666 -18.5441 -18.5441 -18.0531 -18.0531 -18.0209 -18.0209 -0.1660 -0.1660 6.3495 6.3495 8.8775 8.8775 8.9251 8.9251 9.5409 9.5409 11.7146 11.7146 13.1476 13.1476 13.1690 13.1690 k = 0.3250-0.1876 0.2654 ( 1572 PWs) bands (ev): -39.5662 -39.5662 -18.5456 -18.5456 -18.0550 -18.0550 -18.0220 -18.0220 -0.1266 -0.1266 6.3062 6.3062 8.8640 8.8640 8.9121 8.9121 9.5057 9.5057 11.7332 11.7332 13.1559 13.1559 13.1769 13.1769 k = 0.3333-0.1925 0.2722 ( 1580 PWs) bands (ev): -39.5659 -39.5659 -18.5470 -18.5470 -18.0569 -18.0569 -18.0230 -18.0230 -0.0888 -0.0888 6.2675 6.2675 8.8517 8.8517 8.9002 8.9002 9.4717 9.4717 11.7513 11.7513 13.1612 13.1612 13.1819 13.1819 k = 0.3417-0.1973 0.2790 ( 1576 PWs) bands (ev): -39.5656 -39.5656 -18.5484 -18.5484 -18.0586 -18.0586 -18.0240 -18.0240 -0.0526 -0.0526 6.2332 6.2332 8.8405 8.8405 8.8895 8.8895 9.4392 9.4392 11.7689 11.7689 13.1639 13.1639 13.1841 13.1841 k = 0.3500-0.2021 0.2858 ( 1572 PWs) bands (ev): -39.5653 -39.5653 -18.5497 -18.5497 -18.0603 -18.0603 -18.0249 -18.0249 -0.0181 -0.0181 6.2033 6.2033 8.8304 8.8304 8.8799 8.8799 9.4080 9.4080 11.7861 11.7861 13.1641 13.1641 13.1840 13.1840 k = 0.3583-0.2069 0.2926 ( 1572 PWs) bands (ev): -39.5650 -39.5650 -18.5510 -18.5510 -18.0619 -18.0619 -18.0258 -18.0258 0.0145 0.0145 6.1775 6.1775 8.8213 8.8213 8.8712 8.8712 9.3782 9.3782 11.8027 11.8027 13.1622 13.1622 13.1817 13.1817 k = 0.3667-0.2117 0.2994 ( 1572 PWs) bands (ev): -39.5647 -39.5647 -18.5522 -18.5522 -18.0635 -18.0635 -18.0267 -18.0267 0.0454 0.0454 6.1555 6.1555 8.8131 8.8131 8.8635 8.8635 9.3498 9.3498 11.8186 11.8186 13.1586 13.1586 13.1777 13.1777 k = 0.3750-0.2165 0.3062 ( 1572 PWs) bands (ev): -39.5644 -39.5644 -18.5533 -18.5533 -18.0650 -18.0650 -18.0276 -18.0276 0.0743 0.0743 6.1372 6.1372 8.8059 8.8059 8.8567 8.8567 9.3230 9.3230 11.8339 11.8339 13.1534 13.1534 13.1722 13.1722 k = 0.3833-0.2213 0.3130 ( 1572 PWs) bands (ev): -39.5642 -39.5642 -18.5544 -18.5544 -18.0664 -18.0664 -18.0284 -18.0284 0.1012 0.1012 6.1223 6.1223 8.7994 8.7994 8.8506 8.8506 9.2978 9.2978 11.8484 11.8484 13.1471 13.1471 13.1654 13.1654 k = 0.3917-0.2261 0.3198 ( 1576 PWs) bands (ev): -39.5639 -39.5639 -18.5555 -18.5555 -18.0677 -18.0677 -18.0291 -18.0291 0.1262 0.1262 6.1105 6.1105 8.7938 8.7938 8.8454 8.8454 9.2741 9.2741 11.8622 11.8622 13.1398 13.1398 13.1578 13.1578 k = 0.4000-0.2309 0.3266 ( 1584 PWs) bands (ev): -39.5637 -39.5637 -18.5565 -18.5565 -18.0690 -18.0690 -18.0298 -18.0298 0.1491 0.1491 6.1015 6.1015 8.7888 8.7888 8.8408 8.8408 9.2521 9.2521 11.8752 11.8752 13.1319 13.1319 13.1496 13.1496 k = 0.4083-0.2358 0.3334 ( 1576 PWs) bands (ev): -39.5635 -39.5635 -18.5573 -18.5573 -18.0701 -18.0701 -18.0305 -18.0305 0.1702 0.1702 6.0951 6.0951 8.7845 8.7845 8.8368 8.8368 9.2317 9.2317 11.8872 11.8872 13.1236 13.1236 13.1410 13.1410 k = 0.4167-0.2406 0.3402 ( 1576 PWs) bands (ev): -39.5633 -39.5633 -18.5582 -18.5582 -18.0711 -18.0711 -18.0311 -18.0311 0.1893 0.1893 6.0906 6.0906 8.7808 8.7808 8.8334 8.8334 9.2130 9.2130 11.8984 11.8984 13.1152 13.1152 13.1322 13.1322 k = 0.4250-0.2454 0.3470 ( 1568 PWs) bands (ev): -39.5631 -39.5631 -18.5589 -18.5589 -18.0720 -18.0720 -18.0316 -18.0316 0.2065 0.2065 6.0880 6.0880 8.7776 8.7776 8.8306 8.8306 9.1961 9.1961 11.9087 11.9087 13.1068 13.1068 13.1236 13.1236 k = 0.4333-0.2502 0.3538 ( 1568 PWs) bands (ev): -39.5630 -39.5630 -18.5596 -18.5596 -18.0728 -18.0728 -18.0321 -18.0321 0.2218 0.2218 6.0868 6.0868 8.7749 8.7749 8.8281 8.8281 9.1808 9.1808 11.9179 11.9179 13.0988 13.0988 13.1154 13.1154 k = 0.4417-0.2550 0.3606 ( 1568 PWs) bands (ev): -39.5628 -39.5628 -18.5602 -18.5602 -18.0736 -18.0736 -18.0325 -18.0325 0.2351 0.2351 6.0866 6.0866 8.7726 8.7726 8.8261 8.8261 9.1673 9.1673 11.9262 11.9262 13.0912 13.0912 13.1076 13.1076 k = 0.4500-0.2598 0.3674 ( 1576 PWs) bands (ev): -39.5627 -39.5627 -18.5607 -18.5607 -18.0743 -18.0743 -18.0330 -18.0330 0.2466 0.2466 6.0872 6.0872 8.7707 8.7707 8.8244 8.8244 9.1556 9.1556 11.9333 11.9333 13.0843 13.0843 13.1005 13.1005 k = 0.4583-0.2646 0.3742 ( 1584 PWs) bands (ev): -39.5626 -39.5626 -18.5612 -18.5612 -18.0749 -18.0749 -18.0333 -18.0333 0.2563 0.2563 6.0883 6.0883 8.7692 8.7692 8.8231 8.8231 9.1456 9.1456 11.9395 11.9395 13.0782 13.0782 13.0943 13.0943 k = 0.4667-0.2694 0.3810 ( 1584 PWs) bands (ev): -39.5625 -39.5625 -18.5616 -18.5616 -18.0753 -18.0753 -18.0336 -18.0336 0.2642 0.2642 6.0896 6.0896 8.7680 8.7680 8.8220 8.8220 9.1374 9.1374 11.9445 11.9445 13.0731 13.0731 13.0890 13.0890 k = 0.4750-0.2742 0.3878 ( 1588 PWs) bands (ev): -39.5624 -39.5624 -18.5619 -18.5619 -18.0757 -18.0757 -18.0338 -18.0338 0.2702 0.2702 6.0908 6.0908 8.7671 8.7671 8.8212 8.8212 9.1310 9.1310 11.9485 11.9485 13.0690 13.0690 13.0848 13.0848 k = 0.4833-0.2791 0.3946 ( 1588 PWs) bands (ev): -39.5624 -39.5624 -18.5621 -18.5621 -18.0760 -18.0760 -18.0340 -18.0340 0.2745 0.2745 6.0918 6.0918 8.7665 8.7665 8.8207 8.8207 9.1265 9.1265 11.9513 11.9513 13.0660 13.0660 13.0817 13.0817 k = 0.4917-0.2839 0.4014 ( 1588 PWs) bands (ev): -39.5624 -39.5624 -18.5622 -18.5622 -18.0761 -18.0761 -18.0340 -18.0340 0.2771 0.2771 6.0925 6.0925 8.7661 8.7661 8.8204 8.8204 9.1237 9.1237 11.9530 11.9530 13.0641 13.0641 13.0798 13.0798 k = 0.5000-0.2887 0.4082 ( 1588 PWs) bands (ev): -39.5624 -39.5624 -18.5622 -18.5622 -18.0762 -18.0762 -18.0341 -18.0341 0.2780 0.2780 6.0928 6.0928 8.7660 8.7660 8.8203 8.8203 9.1228 9.1228 11.9536 11.9536 13.0635 13.0635 13.0792 13.0792 k = 0.5000-0.2887 0.4082 ( 1588 PWs) bands (ev): -39.5624 -39.5624 -18.5622 -18.5622 -18.0762 -18.0762 -18.0341 -18.0341 0.2780 0.2780 6.0928 6.0928 8.7660 8.7660 8.8203 8.8203 9.1228 9.1228 11.9536 11.9536 13.0635 13.0635 13.0792 13.0792 k = 0.5000-0.2791 0.4151 ( 1582 PWs) bands (ev): -39.5624 -39.5624 -18.5622 -18.5622 -18.0762 -18.0762 -18.0341 -18.0341 0.2786 0.2786 6.0934 6.0934 8.7477 8.7477 8.8044 8.8044 9.1528 9.1528 11.9580 11.9580 13.0633 13.0633 13.0790 13.0790 k = 0.5000-0.2694 0.4219 ( 1580 PWs) bands (ev): -39.5624 -39.5624 -18.5622 -18.5622 -18.0761 -18.0761 -18.0341 -18.0341 0.2805 0.2805 6.0954 6.0954 8.6916 8.6916 8.7771 8.7771 9.2235 9.2235 11.9710 11.9710 13.0627 13.0627 13.0784 13.0784 k = 0.5000-0.2598 0.4287 ( 1580 PWs) bands (ev): -39.5624 -39.5624 -18.5622 -18.5622 -18.0760 -18.0760 -18.0343 -18.0343 0.2836 0.2836 6.0987 6.0987 8.6140 8.6140 8.7451 8.7451 9.3124 9.3124 11.9919 11.9919 13.0614 13.0614 13.0776 13.0776 k = 0.5000-0.2502 0.4355 ( 1576 PWs) bands (ev): -39.5624 -39.5624 -18.5622 -18.5622 -18.0759 -18.0759 -18.0344 -18.0344 0.2879 0.2879 6.1033 6.1033 8.5289 8.5289 8.7050 8.7050 9.4098 9.4098 12.0200 12.0200 13.0594 13.0594 13.0766 13.0766 k = 0.5000-0.2406 0.4423 ( 1568 PWs) bands (ev): -39.5624 -39.5624 -18.5621 -18.5621 -18.0757 -18.0757 -18.0346 -18.0346 0.2934 0.2934 6.1093 6.1093 8.4416 8.4416 8.6566 8.6566 9.5119 9.5119 12.0540 12.0540 13.0564 13.0564 13.0757 13.0757 k = 0.5000-0.2309 0.4491 ( 1568 PWs) bands (ev): -39.5624 -39.5624 -18.5621 -18.5621 -18.0755 -18.0755 -18.0349 -18.0349 0.2999 0.2999 6.1166 6.1166 8.3537 8.3537 8.6004 8.6004 9.6171 9.6171 12.0927 12.0927 13.0521 13.0521 13.0749 13.0749 k = 0.5000-0.2213 0.4559 ( 1568 PWs) bands (ev): -39.5623 -39.5623 -18.5621 -18.5621 -18.0753 -18.0753 -18.0353 -18.0353 0.3075 0.3075 6.1253 6.1253 8.2664 8.2664 8.5378 8.5378 9.7246 9.7246 12.1349 12.1349 13.0464 13.0464 13.0744 13.0744 k = 0.5000-0.2117 0.4627 ( 1568 PWs) bands (ev): -39.5623 -39.5623 -18.5621 -18.5621 -18.0751 -18.0751 -18.0356 -18.0356 0.3161 0.3161 6.1353 6.1353 8.1801 8.1801 8.4699 8.4699 9.8337 9.8337 12.1793 12.1793 13.0392 13.0392 13.0740 13.0740 k = 0.5000-0.2021 0.4695 ( 1564 PWs) bands (ev): -39.5623 -39.5623 -18.5620 -18.5620 -18.0748 -18.0748 -18.0361 -18.0361 0.3256 0.3256 6.1467 6.1467 8.0952 8.0952 8.3978 8.3978 9.9442 9.9442 12.2249 12.2249 13.0305 13.0305 13.0738 13.0738 k = 0.5000-0.1925 0.4763 ( 1564 PWs) bands (ev): -39.5623 -39.5623 -18.5620 -18.5620 -18.0745 -18.0745 -18.0365 -18.0365 0.3359 0.3359 6.1594 6.1594 8.0118 8.0118 8.3228 8.3228 10.0558 10.0558 12.2707 12.2707 13.0200 13.0200 13.0737 13.0737 k = 0.5000-0.1828 0.4831 ( 1568 PWs) bands (ev): -39.5623 -39.5623 -18.5620 -18.5620 -18.0741 -18.0741 -18.0371 -18.0371 0.3469 0.3469 6.1736 6.1736 7.9301 7.9301 8.2458 8.2458 10.1682 10.1682 12.3159 12.3159 13.0076 13.0076 13.0737 13.0737 k = 0.5000-0.1732 0.4899 ( 1564 PWs) bands (ev): -39.5623 -39.5623 -18.5620 -18.5620 -18.0738 -18.0738 -18.0376 -18.0376 0.3586 0.3586 6.1892 6.1892 7.8500 7.8500 8.1680 8.1680 10.2813 10.2813 12.3600 12.3600 12.9932 12.9932 13.0738 13.0738 k = 0.5000-0.1636 0.4967 ( 1568 PWs) bands (ev): -39.5623 -39.5623 -18.5620 -18.5620 -18.0734 -18.0734 -18.0382 -18.0382 0.3707 0.3707 6.2062 6.2062 7.7718 7.7718 8.0900 8.0900 10.3947 10.3947 12.4024 12.4024 12.9765 12.9765 13.0739 13.0739 k = 0.5000-0.1540 0.5035 ( 1564 PWs) bands (ev): -39.5623 -39.5623 -18.5619 -18.5619 -18.0729 -18.0729 -18.0388 -18.0388 0.3831 0.3831 6.2246 6.2246 7.6954 7.6954 8.0128 8.0128 10.5085 10.5085 12.4430 12.4430 12.9575 12.9575 13.0740 13.0740 k = 0.5000-0.1443 0.5103 ( 1568 PWs) bands (ev): -39.5623 -39.5623 -18.5619 -18.5619 -18.0725 -18.0725 -18.0395 -18.0395 0.3958 0.3958 6.2445 6.2445 7.6209 7.6209 7.9370 7.9370 10.6223 10.6223 12.4814 12.4814 12.9357 12.9357 13.0741 13.0741 k = 0.5000-0.1347 0.5171 ( 1562 PWs) bands (ev): -39.5623 -39.5623 -18.5619 -18.5619 -18.0721 -18.0721 -18.0401 -18.0401 0.4087 0.4087 6.2659 6.2659 7.5483 7.5483 7.8633 7.8633 10.7359 10.7359 12.5177 12.5177 12.9112 12.9112 13.0743 13.0743 k = 0.5000-0.1251 0.5239 ( 1562 PWs) bands (ev): -39.5623 -39.5623 -18.5618 -18.5618 -18.0716 -18.0716 -18.0408 -18.0408 0.4215 0.4215 6.2887 6.2887 7.4776 7.4776 7.7924 7.7924 10.8489 10.8489 12.5516 12.5516 12.8835 12.8835 13.0745 13.0745 k = 0.5000-0.1155 0.5307 ( 1562 PWs) bands (ev): -39.5623 -39.5623 -18.5618 -18.5618 -18.0711 -18.0711 -18.0414 -18.0414 0.4341 0.4341 6.3131 6.3131 7.4088 7.4088 7.7246 7.7246 10.9615 10.9615 12.5833 12.5833 12.8525 12.8525 13.0747 13.0747 k = 0.5000-0.1058 0.5375 ( 1562 PWs) bands (ev): -39.5623 -39.5623 -18.5618 -18.5618 -18.0706 -18.0706 -18.0421 -18.0421 0.4463 0.4463 6.3391 6.3391 7.3420 7.3420 7.6605 7.6605 11.0731 11.0731 12.6126 12.6126 12.8180 12.8180 13.0749 13.0749 k = 0.5000-0.0962 0.5443 ( 1558 PWs) bands (ev): -39.5623 -39.5623 -18.5618 -18.5618 -18.0701 -18.0701 -18.0428 -18.0428 0.4581 0.4581 6.3666 6.3666 7.2771 7.2771 7.6006 7.6006 11.1836 11.1836 12.6395 12.6395 12.7799 12.7799 13.0750 13.0750 k = 0.5000-0.0866 0.5511 ( 1562 PWs) bands (ev): -39.5623 -39.5623 -18.5618 -18.5618 -18.0696 -18.0696 -18.0434 -18.0434 0.4693 0.4693 6.3957 6.3957 7.2141 7.2141 7.5452 7.5452 11.2927 11.2927 12.6639 12.6639 12.7381 12.7381 13.0752 13.0752 k = 0.5000-0.0770 0.5579 ( 1564 PWs) bands (ev): -39.5623 -39.5623 -18.5618 -18.5618 -18.0692 -18.0692 -18.0441 -18.0441 0.4797 0.4797 6.4264 6.4264 7.1530 7.1530 7.4946 7.4946 11.4001 11.4001 12.6820 12.6820 12.6962 12.6962 13.0754 13.0754 k = 0.5000-0.0674 0.5647 ( 1568 PWs) bands (ev): -39.5623 -39.5623 -18.5618 -18.5618 -18.0688 -18.0688 -18.0447 -18.0447 0.4893 0.4893 6.4587 6.4587 7.0938 7.0938 7.4493 7.4493 11.5056 11.5056 12.6401 12.6401 12.7077 12.7077 13.0755 13.0755 k = 0.5000-0.0577 0.5715 ( 1572 PWs) bands (ev): -39.5623 -39.5623 -18.5618 -18.5618 -18.0684 -18.0684 -18.0452 -18.0452 0.4977 0.4977 6.4926 6.4926 7.0366 7.0366 7.4094 7.4094 11.6088 11.6088 12.5858 12.5858 12.7249 12.7249 13.0756 13.0756 k = 0.5000-0.0481 0.5784 ( 1568 PWs) bands (ev): -39.5623 -39.5623 -18.5617 -18.5617 -18.0680 -18.0680 -18.0457 -18.0457 0.5052 0.5052 6.5282 6.5282 6.9812 6.9812 7.3753 7.3753 11.7096 11.7096 12.5269 12.5269 12.7399 12.7399 13.0757 13.0757 k = 0.5000-0.0385 0.5852 ( 1564 PWs) bands (ev): -39.5623 -39.5623 -18.5617 -18.5617 -18.0676 -18.0676 -18.0461 -18.0461 0.5114 0.5114 6.5656 6.5656 6.9278 6.9278 7.3471 7.3471 11.8076 11.8076 12.4635 12.4635 12.7523 12.7523 13.0758 13.0758 k = 0.5000-0.0289 0.5920 ( 1564 PWs) bands (ev): -39.5623 -39.5623 -18.5617 -18.5617 -18.0674 -18.0674 -18.0465 -18.0465 0.5164 0.5164 6.6046 6.6046 6.8762 6.8762 7.3250 7.3250 11.9025 11.9025 12.3958 12.3958 12.7622 12.7622 13.0759 13.0759 k = 0.5000-0.0192 0.5988 ( 1564 PWs) bands (ev): -39.5623 -39.5623 -18.5617 -18.5617 -18.0672 -18.0672 -18.0467 -18.0467 0.5199 0.5199 6.6454 6.6454 6.8264 6.8264 7.3091 7.3091 11.9941 11.9941 12.3237 12.3237 12.7693 12.7693 13.0759 13.0759 k = 0.5000-0.0096 0.6056 ( 1564 PWs) bands (ev): -39.5623 -39.5623 -18.5617 -18.5617 -18.0670 -18.0670 -18.0469 -18.0469 0.5221 0.5221 6.6880 6.6880 6.7785 6.7785 7.2996 7.2996 12.0821 12.0821 12.2475 12.2475 12.7735 12.7735 13.0759 13.0759 k = 0.5000 0.0000 0.6124 ( 1564 PWs) bands (ev): -39.5623 -39.5623 -18.5617 -18.5617 -18.0670 -18.0670 -18.0469 -18.0469 0.5228 0.5228 6.7312 6.7312 6.7335 6.7335 7.2964 7.2964 12.1596 12.1596 12.1739 12.1739 12.7750 12.7750 13.0760 13.0760 k = 0.5000 0.0000 0.6124 ( 1564 PWs) bands (ev): -39.5623 -39.5623 -18.5617 -18.5617 -18.0670 -18.0670 -18.0469 -18.0469 0.5228 0.5228 6.7312 6.7312 6.7335 6.7335 7.2964 7.2964 12.1596 12.1596 12.1739 12.1739 12.7750 12.7750 13.0760 13.0760 k = 0.4940 0.0103 0.6124 ( 1564 PWs) bands (ev): -39.5623 -39.5623 -18.5617 -18.5617 -18.0670 -18.0670 -18.0468 -18.0468 0.5224 0.5224 6.7008 6.7008 6.7607 6.7607 7.3018 7.3018 12.1051 12.1051 12.2250 12.2250 12.7773 12.7773 13.0762 13.0762 k = 0.4881 0.0206 0.6124 ( 1564 PWs) bands (ev): -39.5623 -39.5623 -18.5617 -18.5617 -18.0671 -18.0671 -18.0467 -18.0467 0.5214 0.5214 6.6708 6.6708 6.7802 6.7802 7.3189 7.3189 12.0395 12.0395 12.2803 12.2803 12.7847 12.7847 13.0770 13.0770 k = 0.4821 0.0309 0.6124 ( 1562 PWs) bands (ev): -39.5623 -39.5623 -18.5616 -18.5616 -18.0673 -18.0673 -18.0463 -18.0463 0.5197 0.5197 6.6424 6.6424 6.7905 6.7905 7.3475 7.3475 11.9701 11.9701 12.3333 12.3333 12.7972 12.7972 13.0783 13.0783 k = 0.4762 0.0412 0.6124 ( 1568 PWs) bands (ev): -39.5623 -39.5623 -18.5616 -18.5616 -18.0676 -18.0676 -18.0459 -18.0459 0.5175 0.5175 6.6155 6.6155 6.7926 6.7926 7.3866 7.3866 11.8976 11.8976 12.3838 12.3838 12.8147 12.8147 13.0802 13.0802 k = 0.4702 0.0515 0.6124 ( 1566 PWs) bands (ev): -39.5624 -39.5624 -18.5616 -18.5616 -18.0679 -18.0679 -18.0454 -18.0454 0.5149 0.5149 6.5902 6.5902 6.7883 6.7883 7.4343 7.4343 11.8229 11.8229 12.4316 12.4316 12.8370 12.8370 13.0826 13.0826 k = 0.4643 0.0619 0.6124 ( 1566 PWs) bands (ev): -39.5624 -39.5624 -18.5615 -18.5615 -18.0683 -18.0683 -18.0449 -18.0449 0.5120 0.5120 6.5664 6.5664 6.7792 6.7792 7.4883 7.4883 11.7467 11.7467 12.4765 12.4765 12.8637 12.8637 13.0854 13.0855 k = 0.4583 0.0722 0.6124 ( 1562 PWs) bands (ev): -39.5624 -39.5624 -18.5615 -18.5615 -18.0686 -18.0686 -18.0442 -18.0442 0.5088 0.5088 6.5442 6.5442 6.7671 6.7671 7.5467 7.5467 11.6699 11.6699 12.5184 12.5184 12.8944 12.8944 13.0888 13.0888 k = 0.4524 0.0825 0.6124 ( 1560 PWs) bands (ev): -39.5624 -39.5624 -18.5614 -18.5614 -18.0690 -18.0690 -18.0435 -18.0435 0.5055 0.5055 6.5235 6.5235 6.7531 6.7531 7.6080 7.6080 11.5932 11.5932 12.5573 12.5573 12.9286 12.9286 13.0927 13.0927 k = 0.4464 0.0928 0.6124 ( 1563 PWs) bands (ev): -39.5624 -39.5624 -18.5614 -18.5614 -18.0695 -18.0695 -18.0429 -18.0429 0.5021 0.5021 6.5043 6.5043 6.7382 6.7382 7.6706 7.6706 11.5172 11.5172 12.5931 12.5931 12.9657 12.9657 13.0970 13.0970 k = 0.4405 0.1031 0.6124 ( 1560 PWs) bands (ev): -39.5625 -39.5625 -18.5613 -18.5613 -18.0699 -18.0699 -18.0422 -18.0422 0.4987 0.4987 6.4867 6.4867 6.7230 6.7230 7.7334 7.7334 11.4429 11.4429 12.6257 12.6257 13.0051 13.0051 13.1016 13.1016 k = 0.4345 0.1134 0.6124 ( 1567 PWs) bands (ev): -39.5625 -39.5625 -18.5613 -18.5613 -18.0703 -18.0703 -18.0416 -18.0416 0.4953 0.4953 6.4706 6.4706 6.7081 6.7081 7.7954 7.7954 11.3708 11.3708 12.6551 12.6551 13.0462 13.0462 13.1066 13.1066 k = 0.4286 0.1237 0.6124 ( 1567 PWs) bands (ev): -39.5625 -39.5625 -18.5613 -18.5613 -18.0707 -18.0707 -18.0410 -18.0410 0.4920 0.4920 6.4561 6.4561 6.6939 6.6939 7.8556 7.8556 11.3018 11.3018 12.6814 12.6814 13.0879 13.0879 13.1122 13.1122 k = 0.4226 0.1340 0.6124 ( 1562 PWs) bands (ev): -39.5625 -39.5625 -18.5612 -18.5612 -18.0710 -18.0710 -18.0403 -18.0403 0.4890 0.4890 6.4431 6.4431 6.6806 6.6806 7.9131 7.9131 11.2368 11.2368 12.7045 12.7045 13.1152 13.1152 13.1326 13.1326 k = 0.4167 0.1443 0.6124 ( 1560 PWs) bands (ev): -39.5625 -39.5625 -18.5611 -18.5611 -18.0713 -18.0713 -18.0398 -18.0398 0.4862 0.4862 6.4316 6.4316 6.6685 6.6685 7.9668 7.9668 11.1766 11.1766 12.7245 12.7245 13.1211 13.1211 13.1737 13.1737 k = 0.4107 0.1546 0.6124 ( 1562 PWs) bands (ev): -39.5626 -39.5626 -18.5611 -18.5611 -18.0716 -18.0716 -18.0393 -18.0393 0.4837 0.4837 6.4217 6.4217 6.6578 6.6578 8.0160 8.0160 11.1219 11.1219 12.7415 12.7415 13.1260 13.1260 13.2139 13.2139 k = 0.4048 0.1650 0.6124 ( 1562 PWs) bands (ev): -39.5626 -39.5626 -18.5611 -18.5611 -18.0718 -18.0718 -18.0389 -18.0389 0.4815 0.4815 6.4133 6.4133 6.6484 6.6484 8.0595 8.0595 11.0737 11.0737 12.7557 12.7557 13.1305 13.1305 13.2518 13.2518 k = 0.3988 0.1753 0.6124 ( 1562 PWs) bands (ev): -39.5626 -39.5626 -18.5611 -18.5611 -18.0721 -18.0721 -18.0385 -18.0385 0.4796 0.4796 6.4064 6.4064 6.6407 6.6407 8.0967 8.0967 11.0328 11.0328 12.7671 12.7671 13.1343 13.1343 13.2862 13.2862 k = 0.3929 0.1856 0.6124 ( 1560 PWs) bands (ev): -39.5626 -39.5626 -18.5610 -18.5610 -18.0722 -18.0722 -18.0382 -18.0382 0.4782 0.4782 6.4010 6.4010 6.6346 6.6346 8.1266 8.1266 11.0000 11.0000 12.7758 12.7758 13.1375 13.1375 13.3159 13.3159 k = 0.3869 0.1959 0.6124 ( 1562 PWs) bands (ev): -39.5626 -39.5626 -18.5610 -18.5610 -18.0723 -18.0723 -18.0381 -18.0381 0.4771 0.4771 6.3972 6.3972 6.6302 6.6302 8.1484 8.1484 10.9761 10.9761 12.7820 12.7820 13.1399 13.1399 13.3394 13.3394 k = 0.3810 0.2062 0.6124 ( 1564 PWs) bands (ev): -39.5626 -39.5626 -18.5610 -18.5610 -18.0724 -18.0724 -18.0379 -18.0379 0.4764 0.4764 6.3949 6.3949 6.6275 6.6275 8.1618 8.1618 10.9615 10.9615 12.7857 12.7857 13.1413 13.1413 13.3549 13.3549 k = 0.3750 0.2165 0.6124 ( 1568 PWs) bands (ev): -39.5626 -39.5626 -18.5611 -18.5611 -18.0724 -18.0724 -18.0379 -18.0379 0.4762 0.4762 6.3941 6.3941 6.6266 6.6266 8.1663 8.1663 10.9566 10.9566 12.7869 12.7869 13.1418 13.1418 13.3603 13.3603 k = 0.3750 0.2165 0.6124 ( 1568 PWs) bands (ev): -39.5626 -39.5626 -18.5611 -18.5611 -18.0724 -18.0724 -18.0379 -18.0379 0.4762 0.4762 6.3941 6.3941 6.6266 6.6266 8.1663 8.1663 10.9566 10.9566 12.7869 12.7869 13.1418 13.1418 13.3603 13.3603 k = 0.3690 0.2131 0.6027 ( 1564 PWs) bands (ev): -39.5627 -39.5627 -18.5609 -18.5609 -18.0723 -18.0723 -18.0376 -18.0376 0.4864 0.4864 6.4239 6.4239 6.5361 6.5361 8.1321 8.1321 11.0547 11.0547 12.7591 12.7591 13.1456 13.1456 13.3372 13.3372 k = 0.3631 0.2096 0.5929 ( 1564 PWs) bands (ev): -39.5627 -39.5627 -18.5607 -18.5607 -18.0723 -18.0723 -18.0372 -18.0372 0.4953 0.4953 6.4487 6.4487 6.4565 6.4565 8.0995 8.0995 11.1539 11.1539 12.7301 12.7301 13.1489 13.1489 13.3128 13.3128 k = 0.3571 0.2062 0.5832 ( 1564 PWs) bands (ev): -39.5628 -39.5628 -18.5604 -18.5604 -18.0722 -18.0722 -18.0368 -18.0368 0.5027 0.5027 6.3685 6.3685 6.4881 6.4881 8.0684 8.0684 11.2542 11.2542 12.6999 12.6999 13.1517 13.1517 13.2871 13.2871 k = 0.3512 0.2028 0.5735 ( 1560 PWs) bands (ev): -39.5629 -39.5629 -18.5601 -18.5601 -18.0721 -18.0721 -18.0362 -18.0362 0.5083 0.5083 6.2922 6.2922 6.5223 6.5223 8.0392 8.0392 11.3555 11.3555 12.6685 12.6685 13.1537 13.1537 13.2604 13.2604 k = 0.3452 0.1993 0.5638 ( 1560 PWs) bands (ev): -39.5630 -39.5630 -18.5599 -18.5599 -18.0721 -18.0721 -18.0355 -18.0355 0.5120 0.5120 6.2214 6.2214 6.5580 6.5580 8.0117 8.0117 11.4575 11.4575 12.6360 12.6360 13.1549 13.1549 13.2326 13.2326 k = 0.3393 0.1959 0.5541 ( 1560 PWs) bands (ev): -39.5631 -39.5631 -18.5595 -18.5595 -18.0720 -18.0720 -18.0348 -18.0348 0.5135 0.5135 6.1563 6.1563 6.5953 6.5953 7.9862 7.9862 11.5602 11.5602 12.6023 12.6023 13.1548 13.1548 13.2042 13.2042 k = 0.3333 0.1925 0.5443 ( 1550 PWs) bands (ev): -39.5632 -39.5632 -18.5591 -18.5591 -18.0718 -18.0718 -18.0339 -18.0339 0.5126 0.5126 6.0973 6.0973 6.6340 6.6340 7.9629 7.9629 11.6631 11.6631 12.5676 12.5676 13.1519 13.1519 13.1766 13.1766 k = 0.3274 0.1890 0.5346 ( 1558 PWs) bands (ev): -39.5633 -39.5633 -18.5587 -18.5587 -18.0717 -18.0717 -18.0331 -18.0331 0.5090 0.5090 6.0445 6.0445 6.6741 6.6741 7.9415 7.9415 11.7661 11.7661 12.5318 12.5318 13.1363 13.1363 13.1597 13.1597 k = 0.3214 0.1856 0.5249 ( 1558 PWs) bands (ev): -39.5634 -39.5634 -18.5583 -18.5583 -18.0715 -18.0715 -18.0322 -18.0322 0.5027 0.5027 5.9982 5.9982 6.7158 6.7158 7.9223 7.9223 11.8687 11.8687 12.4951 12.4951 13.1073 13.1073 13.1543 13.1543 k = 0.3155 0.1821 0.5152 ( 1558 PWs) bands (ev): -39.5636 -39.5636 -18.5578 -18.5578 -18.0713 -18.0713 -18.0312 -18.0312 0.4935 0.4935 5.9587 5.9587 6.7590 6.7590 7.9055 7.9055 11.9703 11.9703 12.4574 12.4574 13.0756 13.0756 13.1496 13.1496 k = 0.3095 0.1787 0.5055 ( 1556 PWs) bands (ev): -39.5637 -39.5637 -18.5573 -18.5573 -18.0710 -18.0710 -18.0301 -18.0301 0.4812 0.4812 5.9262 5.9262 6.8037 6.8037 7.8910 7.8910 12.0704 12.0704 12.4188 12.4188 13.0429 13.0429 13.1440 13.1440 k = 0.3036 0.1753 0.4957 ( 1556 PWs) bands (ev): -39.5639 -39.5639 -18.5567 -18.5567 -18.0706 -18.0706 -18.0291 -18.0291 0.4658 0.4658 5.9007 5.9007 6.8500 6.8500 7.8788 7.8788 12.1682 12.1682 12.3794 12.3794 13.0099 13.0099 13.1370 13.1370 k = 0.2976 0.1718 0.4860 ( 1550 PWs) bands (ev): -39.5641 -39.5641 -18.5560 -18.5560 -18.0701 -18.0701 -18.0279 -18.0279 0.4471 0.4471 5.8825 5.8825 6.8977 6.8977 7.8692 7.8692 12.2626 12.2626 12.3393 12.3393 12.9770 12.9770 13.1284 13.1284 k = 0.2917 0.1684 0.4763 ( 1554 PWs) bands (ev): -39.5642 -39.5642 -18.5553 -18.5553 -18.0696 -18.0696 -18.0268 -18.0268 0.4252 0.4252 5.8714 5.8714 6.9470 6.9470 7.8619 7.8619 12.2980 12.2980 12.3527 12.3527 12.9450 12.9450 13.1182 13.1182 k = 0.2857 0.1650 0.4666 ( 1554 PWs) bands (ev): -39.5644 -39.5644 -18.5546 -18.5546 -18.0689 -18.0689 -18.0257 -18.0257 0.4001 0.4001 5.8677 5.8677 6.9978 6.9978 7.8572 7.8572 12.2566 12.2566 12.4354 12.4354 12.9152 12.9152 13.1062 13.1062 k = 0.2798 0.1615 0.4568 ( 1558 PWs) bands (ev): -39.5646 -39.5646 -18.5538 -18.5538 -18.0683 -18.0683 -18.0245 -18.0245 0.3717 0.3717 5.8712 5.8712 7.0500 7.0500 7.8551 7.8551 12.2146 12.2146 12.5082 12.5082 12.8900 12.8900 13.0923 13.0923 k = 0.2738 0.1581 0.4471 ( 1558 PWs) bands (ev): -39.5649 -39.5649 -18.5529 -18.5529 -18.0674 -18.0674 -18.0233 -18.0233 0.3403 0.3403 5.8820 5.8820 7.1038 7.1038 7.8556 7.8556 12.1720 12.1720 12.5654 12.5654 12.8740 12.8740 13.0764 13.0765 k = 0.2679 0.1546 0.4374 ( 1554 PWs) bands (ev): -39.5651 -39.5651 -18.5520 -18.5520 -18.0665 -18.0665 -18.0221 -18.0221 0.3059 0.3059 5.8999 5.8999 7.1592 7.1592 7.8588 7.8588 12.1289 12.1289 12.5995 12.5995 12.8737 12.8737 13.0586 13.0586 k = 0.2619 0.1512 0.4277 ( 1550 PWs) bands (ev): -39.5653 -39.5653 -18.5510 -18.5510 -18.0655 -18.0655 -18.0208 -18.0208 0.2685 0.2685 5.9248 5.9248 7.2160 7.2160 7.8646 7.8646 12.0856 12.0856 12.6067 12.6067 12.8918 12.8918 13.0388 13.0388 k = 0.2560 0.1478 0.4180 ( 1554 PWs) bands (ev): -39.5656 -39.5656 -18.5499 -18.5499 -18.0644 -18.0644 -18.0196 -18.0196 0.2285 0.2285 5.9566 5.9566 7.2743 7.2743 7.8730 7.8730 12.0419 12.0419 12.5925 12.5925 12.9220 12.9220 13.0169 13.0169 k = 0.2500 0.1443 0.4082 ( 1554 PWs) bands (ev): -39.5659 -39.5659 -18.5488 -18.5488 -18.0632 -18.0632 -18.0184 -18.0184 0.1860 0.1860 5.9951 5.9951 7.3341 7.3341 7.8842 7.8842 11.9980 11.9980 12.5652 12.5652 12.9547 12.9547 12.9932 12.9932 k = 0.2440 0.1409 0.3985 ( 1560 PWs) bands (ev): -39.5661 -39.5661 -18.5477 -18.5477 -18.0619 -18.0619 -18.0172 -18.0172 0.1411 0.1411 6.0401 6.0401 7.3953 7.3953 7.8981 7.8981 11.9540 11.9540 12.5307 12.5307 12.9649 12.9649 12.9865 12.9865 k = 0.2381 0.1375 0.3888 ( 1560 PWs) bands (ev): -39.5664 -39.5664 -18.5465 -18.5465 -18.0605 -18.0605 -18.0160 -18.0160 0.0942 0.0942 6.0915 6.0915 7.4580 7.4580 7.9148 7.9148 11.9100 11.9100 12.4919 12.4919 12.9376 12.9376 13.0085 13.0085 k = 0.2321 0.1340 0.3791 ( 1560 PWs) bands (ev): -39.5667 -39.5667 -18.5452 -18.5452 -18.0590 -18.0590 -18.0148 -18.0148 0.0454 0.0454 6.1489 6.1489 7.5222 7.5222 7.9342 7.9342 11.8660 11.8660 12.4503 12.4503 12.9074 12.9074 13.0229 13.0229 k = 0.2262 0.1306 0.3694 ( 1556 PWs) bands (ev): -39.5670 -39.5670 -18.5439 -18.5439 -18.0574 -18.0574 -18.0136 -18.0136 -0.0050 -0.0050 6.2122 6.2122 7.5877 7.5877 7.9565 7.9565 11.8220 11.8220 12.4067 12.4067 12.8751 12.8751 13.0286 13.0286 k = 0.2202 0.1272 0.3596 ( 1554 PWs) bands (ev): -39.5673 -39.5673 -18.5425 -18.5425 -18.0557 -18.0557 -18.0125 -18.0125 -0.0568 -0.0568 6.2811 6.2811 7.6547 7.6547 7.9815 7.9815 11.7783 11.7783 12.3616 12.3616 12.8408 12.8408 13.0255 13.0255 k = 0.2143 0.1237 0.3499 ( 1554 PWs) bands (ev): -39.5676 -39.5676 -18.5410 -18.5410 -18.0539 -18.0539 -18.0113 -18.0113 -0.1098 -0.1098 6.3554 6.3554 7.7230 7.7230 8.0093 8.0093 11.7348 11.7348 12.3153 12.3153 12.8045 12.8045 13.0141 13.0141 k = 0.2083 0.1203 0.3402 ( 1550 PWs) bands (ev): -39.5680 -39.5680 -18.5395 -18.5395 -18.0521 -18.0521 -18.0102 -18.0102 -0.1637 -0.1637 6.4348 6.4348 7.7926 7.7926 8.0400 8.0400 11.6916 11.6916 12.2680 12.2680 12.7665 12.7665 12.9952 12.9952 k = 0.2024 0.1168 0.3305 ( 1554 PWs) bands (ev): -39.5683 -39.5683 -18.5381 -18.5381 -18.0502 -18.0502 -18.0091 -18.0091 -0.2184 -0.2184 6.5191 6.5191 7.8635 7.8635 8.0734 8.0734 11.6488 11.6488 12.2199 12.2199 12.7266 12.7266 12.9695 12.9695 k = 0.1964 0.1134 0.3208 ( 1554 PWs) bands (ev): -39.5686 -39.5686 -18.5365 -18.5365 -18.0481 -18.0481 -18.0080 -18.0080 -0.2735 -0.2735 6.6081 6.6081 7.9357 7.9357 8.1097 8.1097 11.6065 11.6065 12.1710 12.1710 12.6850 12.6850 12.9381 12.9381 k = 0.1905 0.1100 0.3110 ( 1554 PWs) bands (ev): -39.5690 -39.5690 -18.5349 -18.5349 -18.0461 -18.0461 -18.0070 -18.0070 -0.3289 -0.3289 6.7016 6.7016 8.0091 8.0091 8.1488 8.1488 11.5647 11.5647 12.1214 12.1214 12.6418 12.6418 12.9017 12.9017 k = 0.1845 0.1065 0.3013 ( 1550 PWs) bands (ev): -39.5693 -39.5693 -18.5333 -18.5333 -18.0439 -18.0439 -18.0059 -18.0059 -0.3844 -0.3844 6.7993 6.7993 8.0836 8.0836 8.1909 8.1909 11.5235 11.5235 12.0714 12.0714 12.5972 12.5972 12.8614 12.8614 k = 0.1786 0.1031 0.2916 ( 1550 PWs) bands (ev): -39.5697 -39.5697 -18.5317 -18.5317 -18.0417 -18.0417 -18.0049 -18.0049 -0.4397 -0.4397 6.9010 6.9010 8.1591 8.1591 8.2359 8.2359 11.4829 11.4829 12.0210 12.0210 12.5510 12.5510 12.8178 12.8178 k = 0.1726 0.0997 0.2819 ( 1558 PWs) bands (ev): -39.5700 -39.5700 -18.5301 -18.5301 -18.0395 -18.0395 -18.0040 -18.0040 -0.4948 -0.4948 7.0064 7.0064 8.2352 8.2352 8.2840 8.2840 11.4431 11.4431 11.9702 11.9702 12.5035 12.5035 12.7716 12.7716 k = 0.1667 0.0962 0.2722 ( 1558 PWs) bands (ev): -39.5704 -39.5704 -18.5285 -18.5285 -18.0372 -18.0372 -18.0030 -18.0030 -0.5494 -0.5494 7.1155 7.1155 8.3106 8.3106 8.3370 8.3370 11.4041 11.4041 11.9193 11.9193 12.4547 12.4547 12.7234 12.7234 k = 0.1607 0.0928 0.2624 ( 1554 PWs) bands (ev): -39.5707 -39.5707 -18.5268 -18.5268 -18.0348 -18.0348 -18.0021 -18.0021 -0.6033 -0.6033 7.2279 7.2279 8.3783 8.3783 8.4014 8.4014 11.3659 11.3659 11.8683 11.8683 12.4046 12.4046 12.6737 12.6737 k = 0.1548 0.0894 0.2527 ( 1550 PWs) bands (ev): -39.5711 -39.5711 -18.5251 -18.5251 -18.0324 -18.0324 -18.0012 -18.0012 -0.6565 -0.6565 7.3435 7.3435 8.4377 8.4377 8.4778 8.4778 11.3287 11.3287 11.8175 11.8175 12.3534 12.3534 12.6228 12.6228 k = 0.1488 0.0859 0.2430 ( 1546 PWs) bands (ev): -39.5714 -39.5714 -18.5234 -18.5234 -18.0300 -18.0300 -18.0003 -18.0003 -0.7087 -0.7087 7.4620 7.4620 8.4974 8.4974 8.5577 8.5577 11.2924 11.2924 11.7669 11.7669 12.3011 12.3011 12.5712 12.5712 k = 0.1429 0.0825 0.2333 ( 1554 PWs) bands (ev): -39.5718 -39.5718 -18.5219 -18.5219 -18.0276 -18.0276 -17.9995 -17.9995 -0.7598 -0.7598 7.5833 7.5833 8.5590 8.5590 8.6389 8.6389 11.2571 11.2571 11.7166 11.7166 12.2478 12.2478 12.5189 12.5189 k = 0.1369 0.0790 0.2236 ( 1550 PWs) bands (ev): -39.5721 -39.5721 -18.5202 -18.5202 -18.0252 -18.0252 -17.9987 -17.9987 -0.8098 -0.8098 7.7071 7.7071 8.6232 8.6232 8.7212 8.7212 11.2229 11.2229 11.6669 11.6669 12.1935 12.1935 12.4661 12.4661 k = 0.1310 0.0756 0.2138 ( 1550 PWs) bands (ev): -39.5725 -39.5725 -18.5186 -18.5186 -18.0228 -18.0228 -17.9980 -17.9980 -0.8584 -0.8584 7.8333 7.8333 8.6900 8.6900 8.8043 8.8043 11.1897 11.1897 11.6178 11.6178 12.1382 12.1382 12.4130 12.4130 k = 0.1250 0.0722 0.2041 ( 1552 PWs) bands (ev): -39.5728 -39.5728 -18.5171 -18.5171 -18.0204 -18.0204 -17.9972 -17.9972 -0.9055 -0.9055 7.9615 7.9615 8.7594 8.7594 8.8881 8.8881 11.1578 11.1578 11.5696 11.5696 12.0819 12.0819 12.3596 12.3596 k = 0.1190 0.0687 0.1944 ( 1550 PWs) bands (ev): -39.5731 -39.5731 -18.5155 -18.5155 -18.0180 -18.0180 -17.9965 -17.9965 -0.9512 -0.9512 8.0917 8.0917 8.8314 8.8314 8.9725 8.9725 11.1270 11.1270 11.5223 11.5223 12.0248 12.0248 12.3058 12.3058 k = 0.1131 0.0653 0.1847 ( 1542 PWs) bands (ev): -39.5734 -39.5734 -18.5140 -18.5140 -18.0157 -18.0157 -17.9958 -17.9958 -0.9951 -0.9951 8.2237 8.2237 8.9060 8.9060 9.0573 9.0573 11.0975 11.0975 11.4763 11.4763 11.9668 11.9668 12.2517 12.2517 k = 0.1071 0.0619 0.1750 ( 1542 PWs) bands (ev): -39.5737 -39.5737 -18.5126 -18.5126 -18.0134 -18.0134 -17.9952 -17.9952 -1.0374 -1.0374 8.3570 8.3570 8.9831 8.9831 9.1425 9.1425 11.0693 11.0693 11.4315 11.4315 11.9080 11.9080 12.1970 12.1970 k = 0.1012 0.0584 0.1652 ( 1538 PWs) bands (ev): -39.5740 -39.5740 -18.5112 -18.5112 -18.0111 -18.0111 -17.9946 -17.9946 -1.0778 -1.0778 8.4915 8.4915 9.0628 9.0628 9.2281 9.2281 11.0424 11.0424 11.3881 11.3881 11.8483 11.8483 12.1417 12.1417 k = 0.0952 0.0550 0.1555 ( 1538 PWs) bands (ev): -39.5743 -39.5743 -18.5098 -18.5098 -18.0089 -18.0089 -17.9940 -17.9940 -1.1163 -1.1163 8.6270 8.6270 9.1450 9.1450 9.3139 9.3139 11.0168 11.0168 11.3463 11.3463 11.7877 11.7877 12.0856 12.0856 k = 0.0893 0.0515 0.1458 ( 1536 PWs) bands (ev): -39.5746 -39.5746 -18.5085 -18.5085 -18.0068 -18.0068 -17.9935 -17.9935 -1.1528 -1.1528 8.7632 8.7632 9.2295 9.2295 9.3997 9.3997 10.9927 10.9927 11.3061 11.3061 11.7263 11.7263 12.0285 12.0285 k = 0.0833 0.0481 0.1361 ( 1536 PWs) bands (ev): -39.5749 -39.5749 -18.5073 -18.5073 -18.0048 -18.0048 -17.9930 -17.9930 -1.1873 -1.1873 8.8997 8.8997 9.3164 9.3164 9.4856 9.4856 10.9699 10.9699 11.2677 11.2677 11.6640 11.6640 11.9703 11.9703 k = 0.0774 0.0447 0.1264 ( 1528 PWs) bands (ev): -39.5751 -39.5751 -18.5061 -18.5061 -18.0029 -18.0029 -17.9925 -17.9925 -1.2196 -1.2196 9.0364 9.0364 9.4057 9.4057 9.5713 9.5713 10.9487 10.9487 11.2311 11.2311 11.6009 11.6009 11.9107 11.9107 k = 0.0714 0.0412 0.1166 ( 1528 PWs) bands (ev): -39.5753 -39.5753 -18.5051 -18.5051 -18.0010 -18.0010 -17.9921 -17.9921 -1.2498 -1.2498 9.1728 9.1728 9.4970 9.4970 9.6569 9.6569 10.9289 10.9289 11.1963 11.1963 11.5369 11.5369 11.8496 11.8496 k = 0.0655 0.0378 0.1069 ( 1532 PWs) bands (ev): -39.5756 -39.5756 -18.5041 -18.5041 -17.9994 -17.9994 -17.9917 -17.9917 -1.2778 -1.2778 9.3085 9.3085 9.5904 9.5904 9.7420 9.7420 10.9105 10.9105 11.1633 11.1633 11.4721 11.4721 11.7868 11.7868 k = 0.0595 0.0344 0.0972 ( 1532 PWs) bands (ev): -39.5758 -39.5758 -18.5032 -18.5032 -17.9978 -17.9978 -17.9914 -17.9914 -1.3035 -1.3035 9.4433 9.4433 9.6856 9.6856 9.8268 9.8268 10.8937 10.8937 11.1321 11.1321 11.4065 11.4065 11.7223 11.7223 k = 0.0536 0.0309 0.0875 ( 1530 PWs) bands (ev): -39.5759 -39.5759 -18.5023 -18.5023 -17.9963 -17.9963 -17.9910 -17.9910 -1.3269 -1.3269 9.5765 9.5765 9.7824 9.7824 9.9111 9.9111 10.8784 10.8784 11.1024 11.1024 11.3402 11.3402 11.6561 11.6561 k = 0.0476 0.0275 0.0778 ( 1522 PWs) bands (ev): -39.5761 -39.5761 -18.5015 -18.5015 -17.9949 -17.9949 -17.9907 -17.9907 -1.3479 -1.3479 9.7077 9.7077 9.8806 9.8806 9.9946 9.9946 10.8648 10.8648 11.0741 11.0741 11.2732 11.2732 11.5885 11.5885 k = 0.0417 0.0241 0.0680 ( 1518 PWs) bands (ev): -39.5763 -39.5763 -18.5008 -18.5008 -17.9937 -17.9937 -17.9904 -17.9904 -1.3665 -1.3665 9.8362 9.8362 9.9797 9.9797 10.0773 10.0773 10.8526 10.8526 11.0465 11.0465 11.2058 11.2058 11.5200 11.5200 k = 0.0357 0.0206 0.0583 ( 1518 PWs) bands (ev): -39.5764 -39.5764 -18.5002 -18.5002 -17.9927 -17.9927 -17.9902 -17.9902 -1.3827 -1.3827 9.9610 9.9610 10.0789 10.0789 10.1590 10.1590 10.8421 10.8421 11.0186 11.0186 11.1381 11.1381 11.4516 11.4516 k = 0.0298 0.0172 0.0486 ( 1511 PWs) bands (ev): -39.5765 -39.5765 -18.4997 -18.4997 -17.9917 -17.9917 -17.9900 -17.9900 -1.3965 -1.3965 10.0811 10.0811 10.1772 10.1772 10.2394 10.2394 10.8332 10.8332 10.9891 10.9891 11.0707 11.0707 11.3852 11.3852 k = 0.0238 0.0137 0.0389 ( 1497 PWs) bands (ev): -39.5766 -39.5766 -18.4992 -18.4992 -17.9909 -17.9909 -17.9898 -17.9898 -1.4078 -1.4078 10.1943 10.1943 10.2729 10.2729 10.3183 10.3183 10.8260 10.8260 10.9556 10.9556 11.0047 11.0047 11.3237 11.3237 k = 0.0179 0.0103 0.0292 ( 1487 PWs) bands (ev): -39.5767 -39.5767 -18.4988 -18.4988 -17.9903 -17.9903 -17.9896 -17.9896 -1.4166 -1.4166 10.2970 10.2970 10.3635 10.3635 10.3949 10.3949 10.8202 10.8202 10.9155 10.9155 10.9420 10.9420 11.2710 11.2710 k = 0.0119 0.0069 0.0194 ( 1471 PWs) bands (ev): -39.5767 -39.5767 -18.4985 -18.4985 -17.9898 -17.9898 -17.9895 -17.9895 -1.4228 -1.4228 10.3823 10.3823 10.4460 10.4460 10.4654 10.4654 10.8159 10.8159 10.8690 10.8690 10.8858 10.8858 11.2312 11.2312 k = 0.0060 0.0034 0.0097 ( 1471 PWs) bands (ev): -39.5767 -39.5767 -18.4983 -18.4983 -17.9895 -17.9895 -17.9894 -17.9894 -1.4266 -1.4266 10.4408 10.4408 10.5127 10.5127 10.5198 10.5198 10.8124 10.8124 10.8267 10.8267 10.8400 10.8400 11.2068 11.2068 k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -39.5768 -39.5768 -18.4983 -18.4983 -17.9894 -17.9894 -17.9894 -17.9894 -1.4279 -1.4279 10.4622 10.4622 10.5415 10.5415 10.5415 10.5415 10.8084 10.8084 10.8084 10.8084 10.8221 10.8221 11.1987 11.1987 k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -39.5768 -39.5768 -18.4983 -18.4983 -17.9894 -17.9894 -17.9894 -17.9894 -1.4279 -1.4279 10.4622 10.4622 10.5415 10.5415 10.5415 10.5415 10.8084 10.8084 10.8084 10.8084 10.8221 10.8221 11.1987 11.1987 k = 0.0096 0.0056 0.0039 ( 1471 PWs) bands (ev): -39.5767 -39.5767 -18.4983 -18.4983 -17.9895 -17.9895 -17.9894 -17.9894 -1.4267 -1.4267 10.4413 10.4413 10.5135 10.5135 10.5201 10.5201 10.8167 10.8167 10.8204 10.8204 10.8409 10.8409 11.2137 11.2140 k = 0.0192 0.0111 0.0079 ( 1471 PWs) bands (ev): -39.5767 -39.5767 -18.4985 -18.4985 -17.9898 -17.9898 -17.9895 -17.9895 -1.4230 -1.4230 10.3846 10.3846 10.4486 10.4486 10.4655 10.4655 10.8347 10.8347 10.8367 10.8367 10.8942 10.8942 11.2563 11.2578 k = 0.0288 0.0167 0.0118 ( 1492 PWs) bands (ev): -39.5767 -39.5767 -18.4988 -18.4988 -17.9904 -17.9904 -17.9896 -17.9896 -1.4168 -1.4168 10.3030 10.3030 10.3689 10.3689 10.3922 10.3922 10.8534 10.8534 10.8535 10.8535 10.9578 10.9578 11.3209 11.3242 k = 0.0385 0.0222 0.0157 ( 1498 PWs) bands (ev): -39.5766 -39.5766 -18.4992 -18.4992 -17.9910 -17.9910 -17.9897 -17.9897 -1.4082 -1.4082 10.2052 10.2052 10.2831 10.2831 10.3094 10.3094 10.8701 10.8701 10.8711 10.8711 11.0226 11.0226 11.4011 11.4014 k = 0.0481 0.0278 0.0196 ( 1510 PWs) bands (ev): -39.5765 -39.5765 -18.4996 -18.4996 -17.9918 -17.9918 -17.9899 -17.9899 -1.3971 -1.3971 10.0967 10.0967 10.1944 10.1944 10.2217 10.2217 10.8862 10.8862 10.8878 10.8878 11.0852 11.0852 11.4926 11.4927 k = 0.0577 0.0333 0.0236 ( 1516 PWs) bands (ev): -39.5764 -39.5764 -18.5002 -18.5002 -17.9927 -17.9927 -17.9900 -17.9900 -1.3836 -1.3836 9.9805 9.9805 10.1040 10.1040 10.1315 10.1315 10.9029 10.9030 10.9048 10.9048 11.1442 11.1442 11.5921 11.6007 k = 0.0673 0.0389 0.0275 ( 1525 PWs) bands (ev): -39.5763 -39.5763 -18.5008 -18.5008 -17.9939 -17.9939 -17.9903 -17.9903 -1.3677 -1.3677 9.8584 9.8584 10.0129 10.0129 10.0402 10.0402 10.9206 10.9206 10.9227 10.9227 11.1995 11.1995 11.6959 11.6960 k = 0.0769 0.0444 0.0314 ( 1522 PWs) bands (ev): -39.5761 -39.5761 -18.5014 -18.5014 -17.9951 -17.9951 -17.9904 -17.9904 -1.3495 -1.3495 9.7315 9.7315 9.9219 9.9219 9.9489 9.9489 10.9398 10.9398 10.9419 10.9419 11.2509 11.2509 11.8042 11.8042 k = 0.0865 0.0500 0.0353 ( 1522 PWs) bands (ev): -39.5760 -39.5760 -18.5022 -18.5022 -17.9964 -17.9964 -17.9906 -17.9906 -1.3288 -1.3288 9.6005 9.6005 9.8313 9.8313 9.8579 9.8579 10.9606 10.9606 10.9628 10.9628 11.2986 11.2986 11.9153 11.9154 k = 0.0962 0.0555 0.0393 ( 1528 PWs) bands (ev): -39.5758 -39.5758 -18.5030 -18.5030 -17.9980 -17.9980 -17.9909 -17.9909 -1.3058 -1.3058 9.4661 9.4661 9.7415 9.7415 9.7677 9.7677 10.9831 10.9831 10.9854 10.9854 11.3430 11.3430 12.0288 12.0288 k = 0.1058 0.0611 0.0432 ( 1528 PWs) bands (ev): -39.5756 -39.5756 -18.5039 -18.5039 -17.9996 -17.9996 -17.9912 -17.9912 -1.2805 -1.2805 9.3288 9.3288 9.6528 9.6528 9.6786 9.6786 11.0075 11.0075 11.0099 11.0099 11.3842 11.3842 12.1441 12.1443 k = 0.1154 0.0666 0.0471 ( 1528 PWs) bands (ev): -39.5754 -39.5754 -18.5049 -18.5049 -18.0014 -18.0014 -17.9914 -17.9914 -1.2530 -1.2530 9.1890 9.1890 9.5653 9.5653 9.5907 9.5907 11.0339 11.0339 11.0363 11.0363 11.4228 11.4228 12.2609 12.2609 k = 0.1250 0.0722 0.0510 ( 1528 PWs) bands (ev): -39.5751 -39.5751 -18.5060 -18.5060 -18.0033 -18.0033 -17.9917 -17.9917 -1.2232 -1.2232 9.0473 9.0473 9.4792 9.4792 9.5042 9.5042 11.0622 11.0622 11.0646 11.0646 11.4590 11.4590 12.3788 12.3789 k = 0.1346 0.0777 0.0550 ( 1528 PWs) bands (ev): -39.5749 -39.5749 -18.5071 -18.5071 -18.0053 -18.0053 -17.9920 -17.9920 -1.1912 -1.1912 8.9039 8.9039 9.3945 9.3945 9.4193 9.4193 11.0924 11.0924 11.0949 11.0949 11.4932 11.4932 12.4978 12.4978 k = 0.1442 0.0833 0.0589 ( 1528 PWs) bands (ev): -39.5747 -39.5747 -18.5083 -18.5083 -18.0074 -18.0074 -17.9924 -17.9924 -1.1571 -1.1571 8.7593 8.7593 9.3115 9.3115 9.3360 9.3360 11.1246 11.1246 11.1271 11.1271 11.5258 11.5258 12.6175 12.6181 k = 0.1538 0.0888 0.0628 ( 1537 PWs) bands (ev): -39.5744 -39.5744 -18.5096 -18.5096 -18.0096 -18.0096 -17.9928 -17.9928 -1.1208 -1.1208 8.6137 8.6137 9.2302 9.2302 9.2543 9.2543 11.1586 11.1586 11.1612 11.1612 11.5571 11.5571 12.7378 12.7378 k = 0.1635 0.0944 0.0667 ( 1537 PWs) bands (ev): -39.5741 -39.5741 -18.5109 -18.5109 -18.0119 -18.0119 -17.9931 -17.9931 -1.0826 -1.0826 8.4675 8.4675 9.1506 9.1506 9.1745 9.1745 11.1945 11.1945 11.1971 11.1971 11.5875 11.5875 12.8585 12.8585 k = 0.1731 0.0999 0.0707 ( 1537 PWs) bands (ev): -39.5738 -39.5738 -18.5123 -18.5123 -18.0142 -18.0142 -17.9935 -17.9935 -1.0424 -1.0424 8.3210 8.3210 9.0729 9.0729 9.0966 9.0966 11.2322 11.2322 11.2348 11.2348 11.6173 11.6173 12.9796 12.9796 k = 0.1827 0.1055 0.0746 ( 1537 PWs) bands (ev): -39.5735 -39.5735 -18.5138 -18.5138 -18.0166 -18.0166 -17.9939 -17.9939 -1.0002 -1.0002 8.1744 8.1744 8.9971 8.9971 9.0205 9.0205 11.2717 11.2717 11.2743 11.2743 11.6468 11.6468 13.1007 13.1007 k = 0.1923 0.1110 0.0785 ( 1540 PWs) bands (ev): -39.5732 -39.5732 -18.5153 -18.5153 -18.0191 -18.0191 -17.9943 -17.9943 -0.9562 -0.9562 8.0281 8.0281 8.9231 8.9231 8.9463 8.9463 11.3128 11.3128 11.3155 11.3155 11.6762 11.6762 13.2218 13.2218 k = 0.2019 0.1166 0.0824 ( 1540 PWs) bands (ev): -39.5729 -39.5729 -18.5168 -18.5168 -18.0217 -18.0217 -17.9947 -17.9947 -0.9105 -0.9105 7.8822 7.8822 8.8511 8.8511 8.8742 8.8742 11.3555 11.3555 11.3583 11.3583 11.7058 11.7058 13.3428 13.3428 k = 0.2115 0.1221 0.0864 ( 1540 PWs) bands (ev): -39.5726 -39.5726 -18.5183 -18.5183 -18.0242 -18.0242 -17.9951 -17.9951 -0.8630 -0.8630 7.7370 7.7370 8.7812 8.7812 8.8040 8.8040 11.3998 11.3998 11.4026 11.4026 11.7359 11.7359 13.4634 13.4634 k = 0.2212 0.1277 0.0903 ( 1540 PWs) bands (ev): -39.5723 -39.5723 -18.5199 -18.5199 -18.0268 -18.0268 -17.9955 -17.9955 -0.8140 -0.8140 7.5926 7.5926 8.7133 8.7133 8.7359 8.7359 11.4456 11.4456 11.4484 11.4484 11.7665 11.7665 13.5836 13.5836 k = 0.2308 0.1332 0.0942 ( 1540 PWs) bands (ev): -39.5719 -39.5719 -18.5215 -18.5215 -18.0294 -18.0294 -17.9959 -17.9959 -0.7635 -0.7635 7.4494 7.4494 8.6474 8.6474 8.6699 8.6699 11.4927 11.4927 11.4955 11.4955 11.7980 11.7980 13.7032 13.7032 k = 0.2404 0.1388 0.0981 ( 1546 PWs) bands (ev): -39.5716 -39.5716 -18.5232 -18.5232 -18.0320 -18.0320 -17.9964 -17.9964 -0.7116 -0.7116 7.3074 7.3074 8.5837 8.5837 8.6060 8.6060 11.5410 11.5410 11.5439 11.5439 11.8304 11.8304 13.8221 13.8221 k = 0.2500 0.1443 0.1021 ( 1546 PWs) bands (ev): -39.5713 -39.5713 -18.5249 -18.5249 -18.0346 -18.0346 -17.9968 -17.9968 -0.6584 -0.6584 7.1670 7.1670 8.5220 8.5220 8.5442 8.5442 11.5906 11.5906 11.5935 11.5935 11.8640 11.8640 13.9400 13.9400 k = 0.2596 0.1499 0.1060 ( 1546 PWs) bands (ev): -39.5709 -39.5709 -18.5265 -18.5265 -18.0372 -18.0372 -17.9972 -17.9972 -0.6040 -0.6040 7.0283 7.0283 8.4626 8.4626 8.4846 8.4846 11.6411 11.6411 11.6441 11.6441 11.8989 11.8989 14.0570 14.0570 k = 0.2692 0.1554 0.1099 ( 1546 PWs) bands (ev): -39.5706 -39.5706 -18.5282 -18.5282 -18.0398 -18.0398 -17.9976 -17.9976 -0.5486 -0.5486 6.8916 6.8916 8.4053 8.4053 8.4272 8.4272 11.6926 11.6926 11.6955 11.6955 11.9352 11.9352 14.1728 14.1730 k = 0.2788 0.1610 0.1138 ( 1546 PWs) bands (ev): -39.5703 -39.5703 -18.5299 -18.5299 -18.0423 -18.0423 -17.9980 -17.9980 -0.4924 -0.4924 6.7570 6.7570 8.3502 8.3502 8.3719 8.3719 11.7448 11.7448 11.7478 11.7478 11.9731 11.9731 14.2873 14.2873 k = 0.2885 0.1665 0.1178 ( 1552 PWs) bands (ev): -39.5700 -39.5700 -18.5315 -18.5315 -18.0448 -18.0448 -17.9985 -17.9985 -0.4354 -0.4354 6.6248 6.6248 8.2972 8.2972 8.3189 8.3189 11.7976 11.7976 11.8006 11.8006 12.0126 12.0126 14.4003 14.4003 k = 0.2981 0.1721 0.1217 ( 1552 PWs) bands (ev): -39.5697 -39.5697 -18.5332 -18.5332 -18.0473 -18.0473 -17.9989 -17.9989 -0.3778 -0.3778 6.4951 6.4951 8.2466 8.2466 8.2681 8.2681 11.8508 11.8508 11.8538 11.8538 12.0538 12.0538 14.5117 14.5118 k = 0.3077 0.1776 0.1256 ( 1552 PWs) bands (ev): -39.5693 -39.5693 -18.5348 -18.5348 -18.0496 -18.0496 -17.9993 -17.9993 -0.3199 -0.3199 6.3683 6.3683 8.1981 8.1981 8.2196 8.2196 11.9043 11.9043 11.9073 11.9073 12.0968 12.0968 14.6213 14.6213 k = 0.3173 0.1832 0.1295 ( 1540 PWs) bands (ev): -39.5690 -39.5690 -18.5363 -18.5363 -18.0519 -18.0519 -17.9996 -17.9996 -0.2618 -0.2618 6.2446 6.2446 8.1521 8.1521 8.1735 8.1735 11.9579 11.9579 11.9609 11.9609 12.1417 12.1417 14.7291 14.7292 k = 0.3269 0.1887 0.1335 ( 1540 PWs) bands (ev): -39.5687 -39.5687 -18.5379 -18.5379 -18.0541 -18.0541 -18.0000 -18.0000 -0.2037 -0.2037 6.1241 6.1241 8.1083 8.1083 8.1295 8.1295 12.0114 12.0114 12.0142 12.0142 12.1885 12.1885 14.8349 14.8349 k = 0.3365 0.1943 0.1374 ( 1540 PWs) bands (ev): -39.5684 -39.5684 -18.5394 -18.5394 -18.0563 -18.0563 -18.0004 -18.0004 -0.1459 -0.1459 6.0071 6.0071 8.0667 8.0667 8.0878 8.0878 12.0644 12.0644 12.0672 12.0672 12.2371 12.2371 14.9385 14.9386 k = 0.3462 0.1999 0.1413 ( 1540 PWs) bands (ev): -39.5682 -39.5682 -18.5409 -18.5409 -18.0583 -18.0583 -18.0007 -18.0007 -0.0886 -0.0886 5.8940 5.8940 8.0275 8.0275 8.0485 8.0485 12.1168 12.1168 12.1196 12.1196 12.2876 12.2876 15.0399 15.0399 k = 0.3558 0.2054 0.1452 ( 1549 PWs) bands (ev): -39.5679 -39.5679 -18.5423 -18.5423 -18.0604 -18.0604 -18.0011 -18.0011 -0.0321 -0.0321 5.7849 5.7849 7.9905 7.9905 8.0115 8.0115 12.1683 12.1683 12.1710 12.1710 12.3401 12.3401 15.1389 15.1389 k = 0.3654 0.2110 0.1492 ( 1555 PWs) bands (ev): -39.5677 -39.5677 -18.5437 -18.5437 -18.0623 -18.0623 -18.0015 -18.0015 0.0232 0.0232 5.6804 5.6804 7.9559 7.9559 7.9768 7.9768 12.2187 12.2187 12.2213 12.2213 12.3943 12.3943 15.2300 15.2300 k = 0.3750 0.2165 0.1531 ( 1555 PWs) bands (ev): -39.5674 -39.5674 -18.5450 -18.5450 -18.0640 -18.0640 -18.0018 -18.0018 0.0772 0.0772 5.5805 5.5805 7.9236 7.9236 7.9444 7.9444 12.2677 12.2677 12.2701 12.2701 12.4503 12.4503 15.1251 15.1251 k = 0.3846 0.2221 0.1570 ( 1543 PWs) bands (ev): -39.5672 -39.5672 -18.5461 -18.5461 -18.0656 -18.0656 -18.0020 -18.0020 0.1294 0.1294 5.4860 5.4860 7.8938 7.8938 7.9145 7.9145 12.3150 12.3150 12.3172 12.3172 12.5079 12.5079 15.0109 15.0109 k = 0.3942 0.2276 0.1609 ( 1549 PWs) bands (ev): -39.5670 -39.5670 -18.5473 -18.5473 -18.0672 -18.0672 -18.0023 -18.0023 0.1795 0.1795 5.3968 5.3968 7.8662 7.8662 7.8869 7.8869 12.3601 12.3601 12.3621 12.3621 12.5670 12.5670 14.8988 14.8988 k = 0.4038 0.2332 0.1649 ( 1543 PWs) bands (ev): -39.5668 -39.5668 -18.5483 -18.5483 -18.0686 -18.0686 -18.0026 -18.0026 0.2272 0.2272 5.3134 5.3134 7.8411 7.8411 7.8617 7.8617 12.4029 12.4029 12.4047 12.4047 12.6272 12.6272 14.7894 14.7894 k = 0.4135 0.2387 0.1688 ( 1544 PWs) bands (ev): -39.5666 -39.5666 -18.5493 -18.5493 -18.0699 -18.0699 -18.0028 -18.0028 0.2719 0.2719 5.2363 5.2363 7.8183 7.8183 7.8389 7.8389 12.4429 12.4429 12.4445 12.4445 12.6883 12.6883 14.6834 14.6834 k = 0.4231 0.2443 0.1727 ( 1544 PWs) bands (ev): -39.5664 -39.5664 -18.5502 -18.5502 -18.0711 -18.0711 -18.0030 -18.0030 0.3134 0.3134 5.1659 5.1659 7.7979 7.7979 7.8184 7.8184 12.4799 12.4799 12.4813 12.4813 12.7498 12.7498 14.5813 14.5813 k = 0.4327 0.2498 0.1766 ( 1544 PWs) bands (ev): -39.5663 -39.5663 -18.5510 -18.5510 -18.0721 -18.0721 -18.0032 -18.0032 0.3512 0.3512 5.1026 5.1026 7.7798 7.7798 7.8003 7.8003 12.5134 12.5134 12.5146 12.5146 12.8110 12.8110 14.4840 14.4840 k = 0.4423 0.2554 0.1806 ( 1544 PWs) bands (ev): -39.5662 -39.5662 -18.5517 -18.5517 -18.0730 -18.0730 -18.0034 -18.0034 0.3850 0.3850 5.0467 5.0467 7.7641 7.7641 7.7847 7.7847 12.5433 12.5433 12.5443 12.5443 12.8709 12.8709 14.3924 14.3924 k = 0.4519 0.2609 0.1845 ( 1544 PWs) bands (ev): -39.5661 -39.5661 -18.5523 -18.5523 -18.0738 -18.0738 -18.0035 -18.0035 0.4143 0.4143 4.9987 4.9987 7.7509 7.7509 7.7714 7.7714 12.5691 12.5691 12.5700 12.5700 12.9283 12.9283 14.3081 14.3081 k = 0.4615 0.2665 0.1884 ( 1544 PWs) bands (ev): -39.5660 -39.5660 -18.5527 -18.5527 -18.0744 -18.0744 -18.0036 -18.0036 0.4388 0.4388 4.9588 4.9588 7.7401 7.7401 7.7605 7.7605 12.5906 12.5906 12.5914 12.5914 12.9814 12.9814 14.2329 14.2329 k = 0.4712 0.2720 0.1923 ( 1544 PWs) bands (ev): -39.5659 -39.5659 -18.5531 -18.5531 -18.0749 -18.0749 -18.0037 -18.0037 0.4582 0.4582 4.9275 4.9275 7.7316 7.7316 7.7521 7.7521 12.6076 12.6076 12.6082 12.6082 13.0277 13.0277 14.1693 14.1693 k = 0.4808 0.2776 0.1963 ( 1544 PWs) bands (ev): -39.5658 -39.5658 -18.5534 -18.5534 -18.0752 -18.0752 -18.0038 -18.0038 0.4723 0.4723 4.9049 4.9049 7.7256 7.7256 7.7461 7.7461 12.6199 12.6199 12.6204 12.6204 13.0644 13.0644 14.1202 14.1202 k = 0.4904 0.2831 0.2002 ( 1538 PWs) bands (ev): -39.5658 -39.5658 -18.5535 -18.5535 -18.0754 -18.0754 -18.0038 -18.0038 0.4808 0.4808 4.8913 4.8913 7.7221 7.7221 7.7425 7.7425 12.6274 12.6274 12.6278 12.6278 13.0882 13.0882 14.0890 14.0890 k = 0.5000 0.2887 0.2041 ( 1538 PWs) bands (ev): -39.5658 -39.5658 -18.5536 -18.5536 -18.0755 -18.0755 -18.0038 -18.0038 0.4836 0.4836 4.8867 4.8867 7.7209 7.7209 7.7413 7.7413 12.6298 12.6298 12.6303 12.6303 13.0965 13.0965 14.0782 14.0782 k = 0.5000 0.2887 0.2041 ( 1538 PWs) bands (ev): -39.5658 -39.5658 -18.5536 -18.5536 -18.0755 -18.0755 -18.0038 -18.0038 0.4836 0.4836 4.8867 4.8867 7.7209 7.7209 7.7413 7.7413 12.6298 12.6298 12.6303 12.6303 13.0965 13.0965 14.0782 14.0782 k = 0.5034 0.2789 0.2096 ( 1538 PWs) bands (ev): -39.5658 -39.5658 -18.5536 -18.5536 -18.0755 -18.0755 -18.0039 -18.0039 0.4837 0.4837 4.8882 4.8882 7.7202 7.7202 7.7407 7.7407 12.6273 12.6273 12.6300 12.6300 13.0952 13.0952 14.0834 14.0834 k = 0.5068 0.2692 0.2152 ( 1543 PWs) bands (ev): -39.5658 -39.5658 -18.5536 -18.5536 -18.0755 -18.0755 -18.0041 -18.0041 0.4838 0.4838 4.8927 4.8927 7.7176 7.7176 7.7395 7.7395 12.6194 12.6194 12.6295 12.6295 13.0914 13.0914 14.0987 14.0987 k = 0.5101 0.2594 0.2207 ( 1545 PWs) bands (ev): -39.5658 -39.5658 -18.5537 -18.5537 -18.0755 -18.0755 -18.0043 -18.0043 0.4841 0.4841 4.9001 4.9001 7.7119 7.7119 7.7391 7.7391 12.6064 12.6064 12.6288 12.6288 13.0852 13.0852 14.1236 14.1236 k = 0.5135 0.2497 0.2262 ( 1549 PWs) bands (ev): -39.5657 -39.5657 -18.5538 -18.5538 -18.0755 -18.0755 -18.0047 -18.0047 0.4845 0.4845 4.9104 4.9104 7.7022 7.7022 7.7402 7.7402 12.5891 12.5891 12.6278 12.6278 13.0766 13.0766 14.1569 14.1569 k = 0.5169 0.2399 0.2317 ( 1541 PWs) bands (ev): -39.5657 -39.5657 -18.5538 -18.5538 -18.0754 -18.0754 -18.0052 -18.0052 0.4849 0.4849 4.9238 4.9238 7.6889 7.6889 7.7429 7.7429 12.5680 12.5680 12.6266 12.6266 13.0658 13.0658 14.1972 14.1972 k = 0.5203 0.2302 0.2372 ( 1539 PWs) bands (ev): -39.5656 -39.5656 -18.5539 -18.5539 -18.0753 -18.0753 -18.0057 -18.0057 0.4855 0.4855 4.9400 4.9400 7.6722 7.6722 7.7467 7.7467 12.5438 12.5438 12.6253 12.6253 13.0531 13.0531 14.2429 14.2429 k = 0.5236 0.2204 0.2427 ( 1538 PWs) bands (ev): -39.5656 -39.5656 -18.5540 -18.5540 -18.0753 -18.0753 -18.0064 -18.0064 0.4861 0.4861 4.9591 4.9591 7.6523 7.6523 7.7515 7.7515 12.5169 12.5169 12.6237 12.6237 13.0386 13.0386 14.2919 14.2919 k = 0.5270 0.2107 0.2483 ( 1542 PWs) bands (ev): -39.5655 -39.5655 -18.5541 -18.5541 -18.0752 -18.0752 -18.0072 -18.0072 0.4869 0.4869 4.9811 4.9811 7.6295 7.6295 7.7571 7.7571 12.4879 12.4879 12.6221 12.6221 13.0227 13.0227 14.3419 14.3419 k = 0.5304 0.2009 0.2538 ( 1544 PWs) bands (ev): -39.5654 -39.5654 -18.5542 -18.5542 -18.0751 -18.0751 -18.0081 -18.0081 0.4877 0.4877 5.0059 5.0059 7.6040 7.6040 7.7634 7.7634 12.4570 12.4570 12.6205 12.6205 13.0057 13.0057 14.3900 14.3900 k = 0.5338 0.1911 0.2593 ( 1544 PWs) bands (ev): -39.5654 -39.5654 -18.5544 -18.5544 -18.0751 -18.0751 -18.0091 -18.0091 0.4886 0.4886 5.0335 5.0335 7.5759 7.5759 7.7706 7.7706 12.4245 12.4245 12.6188 12.6188 12.9880 12.9880 14.4327 14.4327 k = 0.5372 0.1814 0.2648 ( 1546 PWs) bands (ev): -39.5653 -39.5653 -18.5545 -18.5545 -18.0750 -18.0750 -18.0101 -18.0101 0.4896 0.4896 5.0639 5.0639 7.5455 7.5455 7.7785 7.7785 12.3904 12.3904 12.6172 12.6172 12.9699 12.9699 14.4663 14.4663 k = 0.5405 0.1716 0.2703 ( 1546 PWs) bands (ev): -39.5652 -39.5652 -18.5547 -18.5547 -18.0749 -18.0749 -18.0112 -18.0112 0.4906 0.4906 5.0969 5.0969 7.5128 7.5128 7.7871 7.7871 12.3547 12.3547 12.6158 12.6158 12.9520 12.9520 14.4867 14.4867 k = 0.5439 0.1619 0.2758 ( 1545 PWs) bands (ev): -39.5651 -39.5651 -18.5549 -18.5549 -18.0747 -18.0747 -18.0124 -18.0124 0.4917 0.4917 5.1326 5.1326 7.4781 7.4781 7.7964 7.7964 12.3172 12.3172 12.6146 12.6146 12.9347 12.9347 14.4910 14.4910 k = 0.5473 0.1521 0.2814 ( 1549 PWs) bands (ev): -39.5650 -39.5650 -18.5551 -18.5551 -18.0746 -18.0746 -18.0136 -18.0136 0.4928 0.4928 5.1709 5.1709 7.4415 7.4415 7.8063 7.8063 12.2777 12.2777 12.6137 12.6137 12.9185 12.9185 14.4781 14.4781 k = 0.5507 0.1424 0.2869 ( 1553 PWs) bands (ev): -39.5648 -39.5648 -18.5554 -18.5554 -18.0745 -18.0745 -18.0149 -18.0149 0.4940 0.4940 5.2117 5.2117 7.4033 7.4033 7.8168 7.8168 12.2361 12.2361 12.6132 12.6132 12.9039 12.9039 14.4493 14.4493 k = 0.5541 0.1326 0.2924 ( 1553 PWs) bands (ev): -39.5647 -39.5647 -18.5556 -18.5556 -18.0744 -18.0744 -18.0162 -18.0162 0.4952 0.4952 5.2550 5.2550 7.3636 7.3636 7.8280 7.8280 12.1921 12.1921 12.6130 12.6130 12.8914 12.8914 14.4072 14.4072 k = 0.5574 0.1229 0.2979 ( 1557 PWs) bands (ev): -39.5646 -39.5646 -18.5559 -18.5559 -18.0742 -18.0742 -18.0176 -18.0176 0.4964 0.4964 5.3006 5.3006 7.3225 7.3225 7.8397 7.8397 12.1456 12.1456 12.6134 12.6134 12.8812 12.8812 14.3552 14.3552 k = 0.5608 0.1131 0.3034 ( 1555 PWs) bands (ev): -39.5645 -39.5645 -18.5561 -18.5561 -18.0741 -18.0741 -18.0190 -18.0190 0.4975 0.4975 5.3486 5.3486 7.2802 7.2802 7.8520 7.8520 12.0966 12.0966 12.6144 12.6144 12.8738 12.8738 14.2963 14.2963 k = 0.5642 0.1034 0.3089 ( 1555 PWs) bands (ev): -39.5644 -39.5644 -18.5564 -18.5564 -18.0739 -18.0739 -18.0204 -18.0204 0.4987 0.4987 5.3987 5.3987 7.2370 7.2370 7.8649 7.8649 12.0452 12.0452 12.6160 12.6160 12.8692 12.8692 14.2329 14.2329 k = 0.5676 0.0936 0.3145 ( 1557 PWs) bands (ev): -39.5642 -39.5642 -18.5567 -18.5567 -18.0738 -18.0738 -18.0218 -18.0218 0.4998 0.4998 5.4510 5.4510 7.1929 7.1929 7.8782 7.8782 11.9912 11.9912 12.6183 12.6183 12.8676 12.8676 14.1669 14.1669 k = 0.5709 0.0839 0.3200 ( 1557 PWs) bands (ev): -39.5641 -39.5641 -18.5570 -18.5570 -18.0736 -18.0736 -18.0232 -18.0232 0.5008 0.5008 5.5054 5.5054 7.1481 7.1481 7.8921 7.8921 11.9351 11.9351 12.6213 12.6213 12.8691 12.8691 14.0997 14.0997 k = 0.5743 0.0741 0.3255 ( 1557 PWs) bands (ev): -39.5640 -39.5640 -18.5572 -18.5572 -18.0734 -18.0734 -18.0246 -18.0246 0.5017 0.5017 5.5617 5.5617 7.1029 7.1029 7.9064 7.9064 11.8769 11.8769 12.6252 12.6252 12.8737 12.8737 14.0322 14.0322 k = 0.5777 0.0644 0.3310 ( 1553 PWs) bands (ev): -39.5639 -39.5639 -18.5575 -18.5575 -18.0732 -18.0732 -18.0260 -18.0260 0.5025 0.5025 5.6198 5.6198 7.0574 7.0574 7.9212 7.9212 11.8170 11.8170 12.6299 12.6299 12.8812 12.8812 13.9653 13.9653 k = 0.5811 0.0546 0.3365 ( 1555 PWs) bands (ev): -39.5637 -39.5637 -18.5578 -18.5578 -18.0731 -18.0731 -18.0273 -18.0273 0.5031 0.5031 5.6797 5.6797 7.0115 7.0115 7.9363 7.9363 11.7556 11.7556 12.6354 12.6354 12.8917 12.8917 13.8995 13.8995 k = 0.5845 0.0449 0.3420 ( 1554 PWs) bands (ev): -39.5636 -39.5636 -18.5581 -18.5581 -18.0729 -18.0729 -18.0286 -18.0286 0.5034 0.5034 5.7411 5.7411 6.9657 6.9657 7.9520 7.9520 11.6931 11.6931 12.6419 12.6419 12.9048 12.9048 13.8352 13.8352 k = 0.5878 0.0351 0.3476 ( 1560 PWs) bands (ev): -39.5635 -39.5635 -18.5585 -18.5585 -18.0728 -18.0728 -18.0299 -18.0299 0.5035 0.5035 5.8040 5.8040 6.9200 6.9200 7.9679 7.9679 11.6298 11.6298 12.6493 12.6493 12.9206 12.9206 13.7729 13.7729 k = 0.5912 0.0254 0.3531 ( 1558 PWs) bands (ev): -39.5634 -39.5634 -18.5588 -18.5588 -18.0727 -18.0727 -18.0311 -18.0311 0.5034 0.5034 5.8682 5.8682 6.8746 6.8746 7.9843 7.9843 11.5661 11.5661 12.6577 12.6577 12.9388 12.9388 13.7128 13.7128 k = 0.5946 0.0156 0.3586 ( 1558 PWs) bands (ev): -39.5633 -39.5633 -18.5591 -18.5591 -18.0725 -18.0725 -18.0322 -18.0322 0.5030 0.5030 5.9336 5.9336 6.8297 6.8297 8.0010 8.0010 11.5021 11.5021 12.6670 12.6670 12.9591 12.9591 13.6553 13.6553 k = 0.5980 0.0059 0.3641 ( 1561 PWs) bands (ev): -39.5632 -39.5632 -18.5594 -18.5594 -18.0725 -18.0725 -18.0333 -18.0333 0.5022 0.5022 5.9999 5.9999 6.7854 6.7854 8.0181 8.0181 11.4383 11.4383 12.6773 12.6773 12.9815 12.9815 13.6006 13.6006 k = 0.6014-0.0039 0.3696 ( 1555 PWs) bands (ev): -39.5631 -39.5631 -18.5596 -18.5596 -18.0724 -18.0724 -18.0342 -18.0342 0.5010 0.5010 6.0669 6.0669 6.7421 6.7421 8.0355 8.0355 11.3748 11.3748 12.6885 12.6885 13.0055 13.0055 13.5491 13.5491 k = 0.6047-0.0137 0.3751 ( 1557 PWs) bands (ev): -39.5630 -39.5630 -18.5599 -18.5599 -18.0723 -18.0723 -18.0350 -18.0350 0.4993 0.4993 6.1341 6.1341 6.7002 6.7002 8.0533 8.0533 11.3119 11.3119 12.7005 12.7005 13.0308 13.0308 13.5012 13.5012 k = 0.6081-0.0234 0.3807 ( 1557 PWs) bands (ev): -39.5629 -39.5629 -18.5601 -18.5601 -18.0723 -18.0723 -18.0358 -18.0358 0.4971 0.4971 6.2010 6.2010 6.6603 6.6603 8.0713 8.0713 11.2498 11.2498 12.7134 12.7134 13.0568 13.0568 13.4575 13.4575 k = 0.6115-0.0332 0.3862 ( 1558 PWs) bands (ev): -39.5628 -39.5628 -18.5604 -18.5604 -18.0723 -18.0723 -18.0365 -18.0365 0.4943 0.4943 6.2664 6.2664 6.6236 6.6236 8.0897 8.0897 11.1887 11.1887 12.7270 12.7270 13.0826 13.0826 13.4191 13.4191 k = 0.6149-0.0429 0.3917 ( 1562 PWs) bands (ev): -39.5628 -39.5628 -18.5606 -18.5606 -18.0723 -18.0723 -18.0370 -18.0370 0.4909 0.4909 6.3273 6.3273 6.5929 6.5929 8.1083 8.1083 11.1287 11.1287 12.7414 12.7414 13.1068 13.1068 13.3874 13.3874 k = 0.6182-0.0527 0.3972 ( 1564 PWs) bands (ev): -39.5627 -39.5627 -18.5608 -18.5608 -18.0723 -18.0723 -18.0374 -18.0374 0.4867 0.4867 6.3766 6.3766 6.5754 6.5754 8.1273 8.1273 11.0700 11.0700 12.7562 12.7562 13.1267 13.1267 13.3649 13.3649 k = 0.6216-0.0624 0.4027 ( 1564 PWs) bands (ev): -39.5626 -39.5626 -18.5609 -18.5609 -18.0724 -18.0724 -18.0377 -18.0377 0.4819 0.4819 6.4003 6.4003 6.5853 6.5853 8.1466 8.1466 11.0126 11.0126 12.7715 12.7715 13.1392 13.1392 13.3551 13.3551 k = 0.6250-0.0722 0.4082 ( 1568 PWs) bands (ev): -39.5626 -39.5626 -18.5611 -18.5611 -18.0724 -18.0724 -18.0379 -18.0379 0.4762 0.4762 6.3941 6.3941 6.6266 6.6266 8.1663 8.1663 10.9566 10.9566 12.7869 12.7869 13.1418 13.1418 13.3603 13.3603 k = 0.6250-0.0722 0.4082 ( 1568 PWs) bands (ev): -39.5626 -39.5626 -18.5611 -18.5611 -18.0724 -18.0724 -18.0379 -18.0379 0.4762 0.4762 6.3941 6.3941 6.6266 6.6266 8.1663 8.1663 10.9566 10.9566 12.7869 12.7869 13.1418 13.1418 13.3603 13.3603 k = 0.6190-0.0687 0.4180 ( 1564 PWs) bands (ev): -39.5626 -39.5626 -18.5610 -18.5610 -18.0724 -18.0724 -18.0379 -18.0379 0.4764 0.4764 6.3949 6.3949 6.6275 6.6275 8.1618 8.1618 10.9615 10.9615 12.7857 12.7857 13.1413 13.1413 13.3549 13.3549 k = 0.6131-0.0653 0.4277 ( 1562 PWs) bands (ev): -39.5626 -39.5626 -18.5610 -18.5610 -18.0723 -18.0723 -18.0381 -18.0381 0.4771 0.4771 6.3972 6.3972 6.6302 6.6302 8.1484 8.1484 10.9761 10.9761 12.7820 12.7820 13.1399 13.1399 13.3394 13.3394 k = 0.6071-0.0619 0.4374 ( 1560 PWs) bands (ev): -39.5626 -39.5626 -18.5610 -18.5610 -18.0722 -18.0722 -18.0382 -18.0382 0.4782 0.4782 6.4010 6.4010 6.6346 6.6346 8.1266 8.1266 11.0000 11.0000 12.7758 12.7758 13.1375 13.1375 13.3159 13.3159 k = 0.6012-0.0584 0.4471 ( 1562 PWs) bands (ev): -39.5626 -39.5626 -18.5611 -18.5611 -18.0721 -18.0721 -18.0385 -18.0385 0.4796 0.4796 6.4064 6.4064 6.6407 6.6407 8.0967 8.0967 11.0328 11.0328 12.7671 12.7671 13.1343 13.1343 13.2862 13.2862 k = 0.5952-0.0550 0.4568 ( 1562 PWs) bands (ev): -39.5626 -39.5626 -18.5611 -18.5611 -18.0718 -18.0718 -18.0389 -18.0389 0.4815 0.4815 6.4133 6.4133 6.6484 6.6484 8.0595 8.0595 11.0737 11.0737 12.7557 12.7557 13.1305 13.1305 13.2518 13.2518 k = 0.5893-0.0515 0.4666 ( 1562 PWs) bands (ev): -39.5626 -39.5626 -18.5611 -18.5611 -18.0716 -18.0716 -18.0393 -18.0393 0.4837 0.4837 6.4217 6.4217 6.6578 6.6578 8.0160 8.0160 11.1219 11.1219 12.7415 12.7415 13.1260 13.1260 13.2139 13.2139 k = 0.5833-0.0481 0.4763 ( 1560 PWs) bands (ev): -39.5625 -39.5625 -18.5611 -18.5611 -18.0713 -18.0713 -18.0398 -18.0398 0.4862 0.4862 6.4316 6.4316 6.6685 6.6685 7.9668 7.9668 11.1766 11.1766 12.7245 12.7245 13.1211 13.1211 13.1737 13.1737 k = 0.5774-0.0447 0.4860 ( 1562 PWs) bands (ev): -39.5625 -39.5625 -18.5612 -18.5612 -18.0710 -18.0710 -18.0403 -18.0403 0.4890 0.4890 6.4431 6.4431 6.6806 6.6806 7.9131 7.9131 11.2368 11.2368 12.7045 12.7045 13.1152 13.1152 13.1326 13.1326 k = 0.5714-0.0412 0.4957 ( 1567 PWs) bands (ev): -39.5625 -39.5625 -18.5613 -18.5613 -18.0707 -18.0707 -18.0410 -18.0410 0.4920 0.4920 6.4561 6.4561 6.6939 6.6939 7.8556 7.8556 11.3018 11.3018 12.6814 12.6814 13.0879 13.0879 13.1122 13.1122 k = 0.5655-0.0378 0.5055 ( 1567 PWs) bands (ev): -39.5625 -39.5625 -18.5613 -18.5613 -18.0703 -18.0703 -18.0416 -18.0416 0.4953 0.4953 6.4706 6.4706 6.7081 6.7081 7.7954 7.7954 11.3708 11.3708 12.6551 12.6551 13.0462 13.0462 13.1066 13.1066 k = 0.5595-0.0344 0.5152 ( 1560 PWs) bands (ev): -39.5625 -39.5625 -18.5613 -18.5613 -18.0699 -18.0699 -18.0422 -18.0422 0.4987 0.4987 6.4867 6.4867 6.7230 6.7230 7.7334 7.7334 11.4429 11.4429 12.6257 12.6257 13.0051 13.0051 13.1016 13.1016 k = 0.5536-0.0309 0.5249 ( 1563 PWs) bands (ev): -39.5624 -39.5624 -18.5614 -18.5614 -18.0695 -18.0695 -18.0429 -18.0429 0.5021 0.5021 6.5043 6.5043 6.7382 6.7382 7.6706 7.6706 11.5172 11.5172 12.5931 12.5931 12.9657 12.9657 13.0970 13.0970 k = 0.5476-0.0275 0.5346 ( 1560 PWs) bands (ev): -39.5624 -39.5624 -18.5614 -18.5614 -18.0690 -18.0690 -18.0435 -18.0435 0.5055 0.5055 6.5235 6.5235 6.7531 6.7531 7.6080 7.6080 11.5932 11.5932 12.5573 12.5573 12.9286 12.9286 13.0927 13.0927 k = 0.5417-0.0241 0.5443 ( 1562 PWs) bands (ev): -39.5624 -39.5624 -18.5615 -18.5615 -18.0686 -18.0686 -18.0442 -18.0442 0.5088 0.5088 6.5442 6.5442 6.7671 6.7671 7.5467 7.5467 11.6699 11.6699 12.5184 12.5184 12.8944 12.8944 13.0888 13.0888 k = 0.5357-0.0206 0.5541 ( 1566 PWs) bands (ev): -39.5624 -39.5624 -18.5615 -18.5615 -18.0683 -18.0683 -18.0449 -18.0449 0.5120 0.5120 6.5664 6.5664 6.7792 6.7792 7.4883 7.4883 11.7467 11.7467 12.4765 12.4765 12.8637 12.8637 13.0855 13.0855 k = 0.5298-0.0172 0.5638 ( 1566 PWs) bands (ev): -39.5624 -39.5624 -18.5616 -18.5616 -18.0679 -18.0679 -18.0454 -18.0454 0.5149 0.5149 6.5902 6.5902 6.7883 6.7883 7.4343 7.4343 11.8229 11.8229 12.4316 12.4316 12.8370 12.8370 13.0826 13.0826 k = 0.5238-0.0137 0.5735 ( 1568 PWs) bands (ev): -39.5623 -39.5623 -18.5616 -18.5616 -18.0676 -18.0676 -18.0459 -18.0459 0.5175 0.5175 6.6155 6.6155 6.7926 6.7926 7.3866 7.3866 11.8976 11.8976 12.3838 12.3838 12.8147 12.8147 13.0802 13.0802 k = 0.5179-0.0103 0.5832 ( 1562 PWs) bands (ev): -39.5623 -39.5623 -18.5616 -18.5616 -18.0673 -18.0673 -18.0463 -18.0463 0.5197 0.5197 6.6424 6.6424 6.7905 6.7905 7.3475 7.3475 11.9701 11.9701 12.3333 12.3333 12.7972 12.7972 13.0783 13.0783 k = 0.5119-0.0069 0.5929 ( 1564 PWs) bands (ev): -39.5623 -39.5623 -18.5617 -18.5617 -18.0671 -18.0671 -18.0467 -18.0467 0.5214 0.5214 6.6708 6.6708 6.7802 6.7802 7.3189 7.3189 12.0395 12.0395 12.2803 12.2803 12.7847 12.7847 13.0770 13.0770 k = 0.5060-0.0034 0.6027 ( 1564 PWs) bands (ev): -39.5623 -39.5623 -18.5617 -18.5617 -18.0670 -18.0670 -18.0468 -18.0468 0.5224 0.5224 6.7008 6.7008 6.7607 6.7607 7.3018 7.3018 12.1051 12.1051 12.2250 12.2250 12.7773 12.7773 13.0762 13.0762 k = 0.5000 0.0000 0.6124 ( 1564 PWs) bands (ev): -39.5623 -39.5623 -18.5617 -18.5617 -18.0670 -18.0670 -18.0469 -18.0469 0.5228 0.5228 6.7312 6.7312 6.7335 6.7335 7.2964 7.2964 12.1596 12.1596 12.1739 12.1739 12.7750 12.7750 13.0760 13.0760 k = 0.5000 0.0000 0.6124 ( 1564 PWs) bands (ev): -39.5623 -39.5623 -18.5617 -18.5617 -18.0670 -18.0670 -18.0469 -18.0469 0.5228 0.5228 6.7312 6.7312 6.7335 6.7335 7.2964 7.2964 12.1596 12.1596 12.1739 12.1739 12.7750 12.7750 13.0760 13.0760 k = 0.5000 0.0069 0.6027 ( 1564 PWs) bands (ev): -39.5623 -39.5623 -18.5617 -18.5617 -18.0670 -18.0670 -18.0468 -18.0468 0.5228 0.5228 6.7233 6.7233 6.7338 6.7338 7.3034 7.3034 12.1580 12.1580 12.1725 12.1725 12.7809 12.7809 13.0765 13.0765 k = 0.5000 0.0137 0.5929 ( 1564 PWs) bands (ev): -39.5623 -39.5623 -18.5616 -18.5616 -18.0671 -18.0671 -18.0466 -18.0466 0.5226 0.5226 6.6984 6.6984 6.7372 6.7372 7.3232 7.3232 12.1526 12.1526 12.1696 12.1696 12.7980 12.7980 13.0783 13.0783 k = 0.5000 0.0206 0.5832 ( 1560 PWs) bands (ev): -39.5623 -39.5623 -18.5615 -18.5615 -18.0673 -18.0673 -18.0462 -18.0462 0.5224 0.5224 6.6602 6.6602 6.7431 6.7431 7.3527 7.3527 12.1427 12.1427 12.1669 12.1669 12.8244 12.8244 13.0821 13.0821 k = 0.5000 0.0275 0.5735 ( 1564 PWs) bands (ev): -39.5624 -39.5624 -18.5615 -18.5615 -18.0676 -18.0676 -18.0457 -18.0457 0.5219 0.5219 6.6122 6.6122 6.7513 6.7513 7.3883 7.3883 12.1299 12.1299 12.1647 12.1647 12.8571 12.8571 13.0892 13.0892 k = 0.5000 0.0344 0.5638 ( 1566 PWs) bands (ev): -39.5624 -39.5624 -18.5613 -18.5613 -18.0679 -18.0679 -18.0450 -18.0450 0.5214 0.5214 6.5574 6.5574 6.7618 6.7618 7.4275 7.4275 12.1163 12.1163 12.1625 12.1625 12.8920 12.8920 13.1019 13.1019 k = 0.5000 0.0412 0.5541 ( 1570 PWs) bands (ev): -39.5625 -39.5625 -18.5612 -18.5612 -18.0682 -18.0682 -18.0442 -18.0442 0.5208 0.5208 6.4976 6.4976 6.7746 6.7746 7.4679 7.4679 12.1032 12.1032 12.1605 12.1605 12.9240 12.9240 13.1242 13.1242 k = 0.5000 0.0481 0.5443 ( 1570 PWs) bands (ev): -39.5625 -39.5625 -18.5610 -18.5610 -18.0686 -18.0686 -18.0433 -18.0433 0.5201 0.5201 6.4346 6.4346 6.7896 6.7896 7.5083 7.5083 12.0921 12.0921 12.1585 12.1585 12.9483 12.9483 13.1595 13.1595 k = 0.5000 0.0550 0.5346 ( 1568 PWs) bands (ev): -39.5626 -39.5626 -18.5608 -18.5608 -18.0689 -18.0689 -18.0423 -18.0423 0.5193 0.5193 6.3692 6.3692 6.8068 6.8068 7.5476 7.5476 12.0836 12.0836 12.1568 12.1568 12.9634 12.9634 13.2085 13.2085 k = 0.5000 0.0619 0.5249 ( 1568 PWs) bands (ev): -39.5627 -39.5627 -18.5606 -18.5606 -18.0693 -18.0693 -18.0412 -18.0412 0.5184 0.5184 6.3024 6.3024 6.8260 6.8260 7.5849 7.5849 12.0784 12.0784 12.1554 12.1554 12.9711 12.9711 13.2686 13.2686 k = 0.5000 0.0687 0.5152 ( 1564 PWs) bands (ev): -39.5628 -39.5628 -18.5603 -18.5603 -18.0697 -18.0697 -18.0400 -18.0400 0.5175 0.5175 6.2347 6.2347 6.8474 6.8474 7.6199 7.6199 12.0770 12.0770 12.1546 12.1546 12.9739 12.9739 13.3370 13.3370 k = 0.5000 0.0756 0.5055 ( 1564 PWs) bands (ev): -39.5629 -39.5629 -18.5601 -18.5601 -18.0701 -18.0701 -18.0388 -18.0388 0.5164 0.5164 6.1666 6.1666 6.8707 6.8707 7.6522 7.6522 12.0796 12.0796 12.1543 12.1543 12.9735 12.9735 13.4113 13.4113 k = 0.5000 0.0825 0.4957 ( 1564 PWs) bands (ev): -39.5630 -39.5630 -18.5598 -18.5598 -18.0704 -18.0704 -18.0374 -18.0374 0.5153 0.5153 6.0984 6.0984 6.8958 6.8958 7.6815 7.6815 12.0863 12.0863 12.1548 12.1548 12.9711 12.9711 13.4900 13.4900 k = 0.5000 0.0894 0.4860 ( 1562 PWs) bands (ev): -39.5631 -39.5631 -18.5595 -18.5595 -18.0708 -18.0708 -18.0361 -18.0361 0.5141 0.5141 6.0306 6.0306 6.9228 6.9228 7.7077 7.7077 12.0971 12.0971 12.1562 12.1562 12.9674 12.9674 13.5722 13.5722 k = 0.5000 0.0962 0.4763 ( 1556 PWs) bands (ev): -39.5632 -39.5632 -18.5592 -18.5592 -18.0711 -18.0711 -18.0347 -18.0347 0.5129 0.5129 5.9633 5.9633 6.9514 6.9514 7.7307 7.7307 12.1119 12.1119 12.1586 12.1586 12.9629 12.9629 13.6573 13.6573 k = 0.5000 0.1031 0.4666 ( 1556 PWs) bands (ev): -39.5633 -39.5633 -18.5589 -18.5589 -18.0715 -18.0715 -18.0332 -18.0332 0.5116 0.5116 5.8968 5.8968 6.9816 6.9816 7.7506 7.7506 12.1304 12.1304 12.1623 12.1623 12.9577 12.9577 13.7448 13.7448 k = 0.5000 0.1100 0.4568 ( 1554 PWs) bands (ev): -39.5634 -39.5634 -18.5586 -18.5586 -18.0718 -18.0718 -18.0317 -18.0317 0.5103 0.5103 5.8313 5.8313 7.0132 7.0132 7.7674 7.7674 12.1518 12.1518 12.1679 12.1679 12.9523 12.9523 13.8343 13.8343 k = 0.5000 0.1168 0.4471 ( 1556 PWs) bands (ev): -39.5635 -39.5635 -18.5583 -18.5583 -18.0721 -18.0721 -18.0303 -18.0303 0.5089 0.5089 5.7671 5.7671 7.0461 7.0461 7.7811 7.7811 12.1693 12.1693 12.1819 12.1819 12.9467 12.9467 13.9254 13.9255 k = 0.5000 0.1237 0.4374 ( 1552 PWs) bands (ev): -39.5637 -39.5637 -18.5579 -18.5579 -18.0724 -18.0724 -18.0287 -18.0287 0.5074 0.5074 5.7042 5.7042 7.0803 7.0803 7.7921 7.7921 12.1782 12.1782 12.2086 12.2086 12.9413 12.9413 14.0165 14.0165 k = 0.5000 0.1306 0.4277 ( 1552 PWs) bands (ev): -39.5638 -39.5638 -18.5576 -18.5576 -18.0727 -18.0727 -18.0272 -18.0272 0.5060 0.5060 5.6428 5.6428 7.1154 7.1154 7.8004 7.8004 12.1873 12.1873 12.2391 12.2391 12.9361 12.9361 14.0872 14.0873 k = 0.5000 0.1375 0.4180 ( 1550 PWs) bands (ev): -39.5639 -39.5639 -18.5573 -18.5573 -18.0730 -18.0730 -18.0256 -18.0256 0.5045 0.5045 5.5831 5.5831 7.1513 7.1513 7.8062 7.8062 12.1975 12.1975 12.2717 12.2717 12.9314 12.9314 14.1457 14.1457 k = 0.5000 0.1443 0.4082 ( 1556 PWs) bands (ev): -39.5641 -39.5641 -18.5570 -18.5570 -18.0733 -18.0733 -18.0241 -18.0241 0.5030 0.5030 5.5253 5.5253 7.1879 7.1879 7.8097 7.8097 12.2092 12.2092 12.3056 12.3056 12.9274 12.9274 14.2033 14.2033 k = 0.5000 0.1512 0.3985 ( 1556 PWs) bands (ev): -39.5642 -39.5642 -18.5568 -18.5568 -18.0735 -18.0735 -18.0226 -18.0226 0.5016 0.5016 5.4694 5.4694 7.2250 7.2250 7.8113 7.8113 12.2225 12.2225 12.3403 12.3403 12.9242 12.9242 14.2600 14.2600 k = 0.5000 0.1581 0.3888 ( 1552 PWs) bands (ev): -39.5643 -39.5643 -18.5564 -18.5564 -18.0737 -18.0737 -18.0210 -18.0210 0.5001 0.5001 5.4155 5.4155 7.2624 7.2624 7.8112 7.8112 12.2373 12.2373 12.3751 12.3751 12.9222 12.9222 14.3146 14.3146 k = 0.5000 0.1650 0.3791 ( 1546 PWs) bands (ev): -39.5644 -39.5644 -18.5561 -18.5561 -18.0739 -18.0739 -18.0195 -18.0195 0.4987 0.4987 5.3638 5.3638 7.2997 7.2997 7.8096 7.8096 12.2537 12.2537 12.4093 12.4093 12.9217 12.9217 14.3662 14.3662 k = 0.5000 0.1718 0.3694 ( 1548 PWs) bands (ev): -39.5646 -39.5646 -18.5559 -18.5559 -18.0741 -18.0741 -18.0181 -18.0181 0.4973 0.4973 5.3144 5.3144 7.3370 7.3370 7.8066 7.8066 12.2717 12.2717 12.4423 12.4423 12.9228 12.9228 14.4130 14.4130 k = 0.5000 0.1787 0.3596 ( 1548 PWs) bands (ev): -39.5647 -39.5647 -18.5556 -18.5556 -18.0743 -18.0743 -18.0167 -18.0167 0.4959 0.4959 5.2673 5.2673 7.3739 7.3739 7.8026 7.8026 12.2913 12.2913 12.4734 12.4734 12.9259 12.9259 14.4530 14.4530 k = 0.5000 0.1856 0.3499 ( 1548 PWs) bands (ev): -39.5648 -39.5648 -18.5554 -18.5554 -18.0744 -18.0744 -18.0153 -18.0153 0.4946 0.4946 5.2226 5.2226 7.4102 7.4102 7.7977 7.7977 12.3124 12.3124 12.5019 12.5019 12.9312 12.9312 14.4840 14.4840 k = 0.5000 0.1925 0.3402 ( 1550 PWs) bands (ev): -39.5649 -39.5649 -18.5552 -18.5552 -18.0746 -18.0746 -18.0140 -18.0140 0.4933 0.4933 5.1805 5.1805 7.4457 7.4457 7.7922 7.7922 12.3349 12.3349 12.5274 12.5274 12.9388 12.9388 14.5034 14.5034 k = 0.5000 0.1993 0.3305 ( 1548 PWs) bands (ev): -39.5650 -39.5650 -18.5550 -18.5550 -18.0747 -18.0747 -18.0127 -18.0127 0.4921 0.4921 5.1410 5.1410 7.4802 7.4802 7.7863 7.7863 12.3588 12.3588 12.5497 12.5497 12.9488 12.9488 14.5091 14.5091 k = 0.5000 0.2062 0.3208 ( 1544 PWs) bands (ev): -39.5651 -39.5651 -18.5547 -18.5547 -18.0748 -18.0748 -18.0114 -18.0114 0.4909 0.4909 5.1041 5.1041 7.5133 7.5133 7.7802 7.7802 12.3839 12.3839 12.5684 12.5684 12.9609 12.9609 14.5001 14.5001 k = 0.5000 0.2131 0.3110 ( 1548 PWs) bands (ev): -39.5652 -39.5652 -18.5546 -18.5546 -18.0750 -18.0750 -18.0103 -18.0103 0.4898 0.4898 5.0699 5.0699 7.5448 7.5448 7.7739 7.7739 12.4099 12.4099 12.5838 12.5838 12.9749 12.9749 14.4769 14.4769 k = 0.5000 0.2199 0.3013 ( 1546 PWs) bands (ev): -39.5653 -39.5653 -18.5544 -18.5544 -18.0751 -18.0751 -18.0092 -18.0092 0.4888 0.4888 5.0386 5.0386 7.5746 7.5746 7.7677 7.7677 12.4368 12.4368 12.5961 12.5961 12.9902 12.9902 14.4419 14.4419 k = 0.5000 0.2268 0.2916 ( 1542 PWs) bands (ev): -39.5654 -39.5654 -18.5542 -18.5542 -18.0751 -18.0751 -18.0082 -18.0082 0.4878 0.4878 5.0100 5.0100 7.6023 7.6023 7.7617 7.7617 12.4640 12.4640 12.6056 12.6056 13.0061 13.0061 14.3981 14.3981 k = 0.5000 0.2337 0.2819 ( 1542 PWs) bands (ev): -39.5655 -39.5655 -18.5541 -18.5541 -18.0752 -18.0752 -18.0073 -18.0073 0.4870 0.4870 4.9844 4.9844 7.6278 7.6278 7.7561 7.7561 12.4913 12.4913 12.6129 12.6129 13.0221 13.0221 14.3491 14.3491 k = 0.5000 0.2406 0.2722 ( 1546 PWs) bands (ev): -39.5656 -39.5656 -18.5540 -18.5540 -18.0753 -18.0753 -18.0066 -18.0066 0.4862 0.4862 4.9616 4.9616 7.6505 7.6505 7.7510 7.7510 12.5180 12.5180 12.6184 12.6184 13.0376 13.0376 14.2980 14.2980 k = 0.5000 0.2474 0.2624 ( 1542 PWs) bands (ev): -39.5656 -39.5656 -18.5539 -18.5539 -18.0753 -18.0753 -18.0058 -18.0058 0.4855 0.4855 4.9418 4.9418 7.6707 7.6707 7.7466 7.7466 12.5436 12.5436 12.6224 12.6224 13.0520 13.0520 14.2478 14.2478 k = 0.5000 0.2543 0.2527 ( 1542 PWs) bands (ev): -39.5657 -39.5657 -18.5538 -18.5538 -18.0754 -18.0754 -18.0052 -18.0052 0.4850 0.4850 4.9250 4.9250 7.6878 7.6878 7.7430 7.7430 12.5673 12.5673 12.6252 12.6252 13.0649 13.0649 14.2009 14.2009 k = 0.5000 0.2612 0.2430 ( 1544 PWs) bands (ev): -39.5657 -39.5657 -18.5537 -18.5537 -18.0754 -18.0754 -18.0047 -18.0047 0.4845 0.4845 4.9113 4.9113 7.7015 7.7015 7.7404 7.7404 12.5883 12.5883 12.6272 12.6272 13.0759 13.0759 14.1594 14.1594 k = 0.5000 0.2681 0.2333 ( 1546 PWs) bands (ev): -39.5658 -39.5658 -18.5537 -18.5537 -18.0755 -18.0755 -18.0044 -18.0044 0.4841 0.4841 4.9005 4.9005 7.7115 7.7115 7.7391 7.7391 12.6058 12.6058 12.6286 12.6286 13.0848 13.0848 14.1251 14.1251 k = 0.5000 0.2749 0.2236 ( 1542 PWs) bands (ev): -39.5658 -39.5658 -18.5536 -18.5536 -18.0755 -18.0755 -18.0041 -18.0041 0.4839 0.4839 4.8929 4.8929 7.7175 7.7175 7.7395 7.7395 12.6190 12.6190 12.6294 12.6294 13.0912 13.0912 14.0994 14.0994 k = 0.5000 0.2818 0.2138 ( 1538 PWs) bands (ev): -39.5658 -39.5658 -18.5536 -18.5536 -18.0755 -18.0755 -18.0039 -18.0039 0.4837 0.4837 4.8883 4.8883 7.7202 7.7202 7.7407 7.7407 12.6273 12.6273 12.6299 12.6299 13.0952 13.0952 14.0836 14.0836 k = 0.5000 0.2887 0.2041 ( 1538 PWs) bands (ev): -39.5658 -39.5658 -18.5536 -18.5536 -18.0755 -18.0755 -18.0038 -18.0038 0.4836 0.4836 4.8867 4.8867 7.7209 7.7209 7.7413 7.7413 12.6298 12.6298 12.6303 12.6303 13.0965 13.0965 14.0782 14.0782 k = 0.5000 0.2887 0.2041 ( 1538 PWs) bands (ev): -39.5658 -39.5658 -18.5536 -18.5536 -18.0755 -18.0755 -18.0038 -18.0038 0.4836 0.4836 4.8867 4.8867 7.7209 7.7209 7.7413 7.7413 12.6298 12.6298 12.6303 12.6303 13.0965 13.0965 14.0782 14.0782 k = 0.4966 0.2867 0.2152 ( 1538 PWs) bands (ev): -39.5658 -39.5658 -18.5536 -18.5536 -18.0755 -18.0755 -18.0039 -18.0039 0.4837 0.4837 4.8882 4.8882 7.7202 7.7202 7.7407 7.7407 12.6273 12.6273 12.6300 12.6300 13.0952 13.0952 14.0834 14.0834 k = 0.4932 0.2848 0.2262 ( 1543 PWs) bands (ev): -39.5658 -39.5658 -18.5536 -18.5536 -18.0755 -18.0755 -18.0041 -18.0041 0.4838 0.4838 4.8927 4.8927 7.7176 7.7176 7.7395 7.7395 12.6194 12.6194 12.6295 12.6295 13.0914 13.0914 14.0987 14.0987 k = 0.4899 0.2828 0.2372 ( 1545 PWs) bands (ev): -39.5658 -39.5658 -18.5537 -18.5537 -18.0755 -18.0755 -18.0043 -18.0043 0.4841 0.4841 4.9001 4.9001 7.7119 7.7119 7.7391 7.7391 12.6064 12.6064 12.6288 12.6288 13.0852 13.0852 14.1236 14.1236 k = 0.4865 0.2809 0.2483 ( 1549 PWs) bands (ev): -39.5657 -39.5657 -18.5538 -18.5538 -18.0755 -18.0755 -18.0047 -18.0047 0.4845 0.4845 4.9104 4.9104 7.7022 7.7022 7.7402 7.7402 12.5891 12.5891 12.6278 12.6278 13.0766 13.0766 14.1569 14.1569 k = 0.4831 0.2789 0.2593 ( 1541 PWs) bands (ev): -39.5657 -39.5657 -18.5538 -18.5538 -18.0754 -18.0754 -18.0052 -18.0052 0.4849 0.4849 4.9238 4.9238 7.6889 7.6889 7.7429 7.7429 12.5680 12.5680 12.6266 12.6266 13.0658 13.0658 14.1972 14.1972 k = 0.4797 0.2770 0.2703 ( 1539 PWs) bands (ev): -39.5656 -39.5656 -18.5539 -18.5539 -18.0753 -18.0753 -18.0057 -18.0057 0.4855 0.4855 4.9400 4.9400 7.6722 7.6722 7.7467 7.7467 12.5438 12.5438 12.6253 12.6253 13.0531 13.0531 14.2429 14.2429 k = 0.4764 0.2750 0.2814 ( 1538 PWs) bands (ev): -39.5656 -39.5656 -18.5540 -18.5540 -18.0753 -18.0753 -18.0064 -18.0064 0.4861 0.4861 4.9591 4.9591 7.6523 7.6523 7.7515 7.7515 12.5169 12.5169 12.6237 12.6237 13.0386 13.0386 14.2919 14.2919 k = 0.4730 0.2731 0.2924 ( 1542 PWs) bands (ev): -39.5655 -39.5655 -18.5541 -18.5541 -18.0752 -18.0752 -18.0072 -18.0072 0.4869 0.4869 4.9811 4.9811 7.6295 7.6295 7.7571 7.7571 12.4879 12.4879 12.6221 12.6221 13.0227 13.0227 14.3419 14.3419 k = 0.4696 0.2711 0.3034 ( 1544 PWs) bands (ev): -39.5654 -39.5654 -18.5542 -18.5542 -18.0751 -18.0751 -18.0081 -18.0081 0.4877 0.4877 5.0059 5.0059 7.6040 7.6040 7.7634 7.7634 12.4570 12.4570 12.6205 12.6205 13.0057 13.0057 14.3900 14.3900 k = 0.4662 0.2692 0.3145 ( 1544 PWs) bands (ev): -39.5654 -39.5654 -18.5544 -18.5544 -18.0751 -18.0751 -18.0091 -18.0091 0.4886 0.4886 5.0335 5.0335 7.5759 7.5759 7.7706 7.7706 12.4245 12.4245 12.6188 12.6188 12.9880 12.9880 14.4327 14.4327 k = 0.4628 0.2672 0.3255 ( 1546 PWs) bands (ev): -39.5653 -39.5653 -18.5545 -18.5545 -18.0750 -18.0750 -18.0101 -18.0101 0.4896 0.4896 5.0639 5.0639 7.5455 7.5455 7.7785 7.7785 12.3904 12.3904 12.6172 12.6172 12.9699 12.9699 14.4663 14.4663 k = 0.4595 0.2653 0.3365 ( 1546 PWs) bands (ev): -39.5652 -39.5652 -18.5547 -18.5547 -18.0749 -18.0749 -18.0112 -18.0112 0.4906 0.4906 5.0969 5.0969 7.5128 7.5128 7.7871 7.7871 12.3547 12.3547 12.6158 12.6158 12.9520 12.9520 14.4867 14.4867 k = 0.4561 0.2633 0.3476 ( 1545 PWs) bands (ev): -39.5651 -39.5651 -18.5549 -18.5549 -18.0747 -18.0747 -18.0124 -18.0124 0.4917 0.4917 5.1326 5.1326 7.4781 7.4781 7.7964 7.7964 12.3172 12.3172 12.6146 12.6146 12.9347 12.9347 14.4910 14.4910 k = 0.4527 0.2614 0.3586 ( 1549 PWs) bands (ev): -39.5650 -39.5650 -18.5551 -18.5551 -18.0746 -18.0746 -18.0136 -18.0136 0.4928 0.4928 5.1709 5.1709 7.4415 7.4415 7.8063 7.8063 12.2777 12.2777 12.6137 12.6137 12.9185 12.9185 14.4781 14.4781 k = 0.4493 0.2594 0.3696 ( 1553 PWs) bands (ev): -39.5648 -39.5648 -18.5554 -18.5554 -18.0745 -18.0745 -18.0149 -18.0149 0.4940 0.4940 5.2117 5.2117 7.4033 7.4033 7.8168 7.8168 12.2361 12.2361 12.6132 12.6132 12.9039 12.9039 14.4493 14.4493 k = 0.4459 0.2575 0.3807 ( 1553 PWs) bands (ev): -39.5647 -39.5647 -18.5556 -18.5556 -18.0744 -18.0744 -18.0162 -18.0162 0.4952 0.4952 5.2550 5.2550 7.3636 7.3636 7.8280 7.8280 12.1921 12.1921 12.6130 12.6130 12.8914 12.8914 14.4072 14.4072 k = 0.4426 0.2555 0.3917 ( 1557 PWs) bands (ev): -39.5646 -39.5646 -18.5559 -18.5559 -18.0742 -18.0742 -18.0176 -18.0176 0.4964 0.4964 5.3006 5.3006 7.3225 7.3225 7.8397 7.8397 12.1456 12.1456 12.6134 12.6134 12.8812 12.8812 14.3552 14.3552 k = 0.4392 0.2536 0.4027 ( 1555 PWs) bands (ev): -39.5645 -39.5645 -18.5561 -18.5561 -18.0741 -18.0741 -18.0190 -18.0190 0.4975 0.4975 5.3486 5.3486 7.2802 7.2802 7.8520 7.8520 12.0966 12.0966 12.6144 12.6144 12.8738 12.8738 14.2963 14.2963 k = 0.4358 0.2516 0.4138 ( 1555 PWs) bands (ev): -39.5644 -39.5644 -18.5564 -18.5564 -18.0739 -18.0739 -18.0204 -18.0204 0.4987 0.4987 5.3987 5.3987 7.2370 7.2370 7.8649 7.8649 12.0452 12.0452 12.6160 12.6160 12.8692 12.8692 14.2329 14.2329 k = 0.4324 0.2497 0.4248 ( 1557 PWs) bands (ev): -39.5642 -39.5642 -18.5567 -18.5567 -18.0738 -18.0738 -18.0218 -18.0218 0.4998 0.4998 5.4510 5.4510 7.1929 7.1929 7.8782 7.8782 11.9912 11.9912 12.6183 12.6183 12.8676 12.8676 14.1669 14.1669 k = 0.4291 0.2477 0.4358 ( 1557 PWs) bands (ev): -39.5641 -39.5641 -18.5570 -18.5570 -18.0736 -18.0736 -18.0232 -18.0232 0.5008 0.5008 5.5054 5.5054 7.1481 7.1481 7.8921 7.8921 11.9351 11.9351 12.6213 12.6213 12.8691 12.8691 14.0997 14.0997 k = 0.4257 0.2458 0.4469 ( 1557 PWs) bands (ev): -39.5640 -39.5640 -18.5572 -18.5572 -18.0734 -18.0734 -18.0246 -18.0246 0.5017 0.5017 5.5617 5.5617 7.1029 7.1029 7.9064 7.9064 11.8769 11.8769 12.6252 12.6252 12.8737 12.8737 14.0322 14.0322 k = 0.4223 0.2438 0.4579 ( 1553 PWs) bands (ev): -39.5639 -39.5639 -18.5575 -18.5575 -18.0732 -18.0732 -18.0260 -18.0260 0.5025 0.5025 5.6198 5.6198 7.0574 7.0574 7.9212 7.9212 11.8170 11.8170 12.6299 12.6299 12.8812 12.8812 13.9653 13.9653 k = 0.4189 0.2419 0.4689 ( 1555 PWs) bands (ev): -39.5637 -39.5637 -18.5578 -18.5578 -18.0731 -18.0731 -18.0273 -18.0273 0.5031 0.5031 5.6797 5.6797 7.0115 7.0115 7.9363 7.9363 11.7556 11.7556 12.6354 12.6354 12.8917 12.8917 13.8995 13.8995 k = 0.4155 0.2399 0.4800 ( 1554 PWs) bands (ev): -39.5636 -39.5636 -18.5581 -18.5581 -18.0729 -18.0729 -18.0286 -18.0286 0.5034 0.5034 5.7411 5.7411 6.9657 6.9657 7.9520 7.9520 11.6931 11.6931 12.6419 12.6419 12.9048 12.9048 13.8352 13.8352 k = 0.4122 0.2380 0.4910 ( 1560 PWs) bands (ev): -39.5635 -39.5635 -18.5585 -18.5585 -18.0728 -18.0728 -18.0299 -18.0299 0.5035 0.5035 5.8040 5.8040 6.9200 6.9200 7.9679 7.9679 11.6298 11.6298 12.6493 12.6493 12.9206 12.9206 13.7729 13.7729 k = 0.4088 0.2360 0.5020 ( 1558 PWs) bands (ev): -39.5634 -39.5634 -18.5588 -18.5588 -18.0727 -18.0727 -18.0311 -18.0311 0.5034 0.5034 5.8682 5.8682 6.8746 6.8746 7.9843 7.9843 11.5661 11.5661 12.6577 12.6577 12.9388 12.9388 13.7128 13.7128 k = 0.4054 0.2341 0.5131 ( 1558 PWs) bands (ev): -39.5633 -39.5633 -18.5591 -18.5591 -18.0725 -18.0725 -18.0322 -18.0322 0.5030 0.5030 5.9336 5.9336 6.8297 6.8297 8.0010 8.0010 11.5021 11.5021 12.6670 12.6670 12.9591 12.9591 13.6553 13.6553 k = 0.4020 0.2321 0.5241 ( 1561 PWs) bands (ev): -39.5632 -39.5632 -18.5594 -18.5594 -18.0725 -18.0725 -18.0333 -18.0333 0.5022 0.5022 5.9999 5.9999 6.7854 6.7854 8.0181 8.0181 11.4383 11.4383 12.6773 12.6773 12.9815 12.9815 13.6006 13.6006 k = 0.3986 0.2302 0.5351 ( 1555 PWs) bands (ev): -39.5631 -39.5631 -18.5596 -18.5596 -18.0724 -18.0724 -18.0342 -18.0342 0.5010 0.5010 6.0669 6.0669 6.7421 6.7421 8.0355 8.0355 11.3748 11.3748 12.6885 12.6885 13.0055 13.0055 13.5491 13.5491 k = 0.3953 0.2282 0.5462 ( 1557 PWs) bands (ev): -39.5630 -39.5630 -18.5599 -18.5599 -18.0723 -18.0723 -18.0350 -18.0350 0.4993 0.4993 6.1341 6.1341 6.7002 6.7002 8.0533 8.0533 11.3119 11.3119 12.7005 12.7005 13.0308 13.0308 13.5012 13.5012 k = 0.3919 0.2263 0.5572 ( 1557 PWs) bands (ev): -39.5629 -39.5629 -18.5601 -18.5601 -18.0723 -18.0723 -18.0358 -18.0358 0.4971 0.4971 6.2010 6.2010 6.6603 6.6603 8.0713 8.0713 11.2498 11.2498 12.7134 12.7134 13.0568 13.0568 13.4575 13.4575 k = 0.3885 0.2243 0.5682 ( 1558 PWs) bands (ev): -39.5628 -39.5628 -18.5604 -18.5604 -18.0723 -18.0723 -18.0365 -18.0365 0.4943 0.4943 6.2664 6.2664 6.6236 6.6236 8.0897 8.0897 11.1887 11.1887 12.7270 12.7270 13.0826 13.0826 13.4191 13.4191 k = 0.3851 0.2224 0.5793 ( 1562 PWs) bands (ev): -39.5628 -39.5628 -18.5606 -18.5606 -18.0723 -18.0723 -18.0370 -18.0370 0.4909 0.4909 6.3273 6.3273 6.5929 6.5929 8.1083 8.1083 11.1287 11.1287 12.7414 12.7414 13.1068 13.1068 13.3874 13.3874 k = 0.3818 0.2204 0.5903 ( 1564 PWs) bands (ev): -39.5627 -39.5627 -18.5608 -18.5608 -18.0723 -18.0723 -18.0374 -18.0374 0.4867 0.4867 6.3766 6.3766 6.5754 6.5754 8.1273 8.1273 11.0700 11.0700 12.7562 12.7562 13.1267 13.1267 13.3649 13.3649 k = 0.3784 0.2185 0.6013 ( 1564 PWs) bands (ev): -39.5626 -39.5626 -18.5609 -18.5609 -18.0724 -18.0724 -18.0377 -18.0377 0.4819 0.4819 6.4003 6.4003 6.5853 6.5853 8.1466 8.1466 11.0126 11.0126 12.7715 12.7715 13.1392 13.1392 13.3551 13.3551 k = 0.3750 0.2165 0.6124 ( 1568 PWs) bands (ev): -39.5626 -39.5626 -18.5611 -18.5611 -18.0724 -18.0724 -18.0379 -18.0379 0.4762 0.4762 6.3941 6.3941 6.6266 6.6266 8.1663 8.1663 10.9566 10.9566 12.7869 12.7869 13.1418 13.1418 13.3603 13.3603 k = 0.6250-0.0722 0.4082 ( 1568 PWs) bands (ev): -39.5626 -39.5626 -18.5611 -18.5611 -18.0724 -18.0724 -18.0379 -18.0379 0.4762 0.4762 6.3941 6.3941 6.6266 6.6266 8.1663 8.1663 10.9566 10.9566 12.7869 12.7869 13.1418 13.1418 13.3603 13.3603 k = 0.6190-0.0825 0.4082 ( 1560 PWs) bands (ev): -39.5626 -39.5626 -18.5612 -18.5612 -18.0725 -18.0725 -18.0381 -18.0381 0.4650 0.4650 6.3658 6.3658 6.7213 6.7213 8.2018 8.2018 10.8597 10.8597 12.8134 12.8134 13.1376 13.1376 13.3598 13.3600 k = 0.6131-0.0928 0.4082 ( 1560 PWs) bands (ev): -39.5625 -39.5625 -18.5613 -18.5613 -18.0726 -18.0726 -18.0382 -18.0382 0.4529 0.4529 6.3389 6.3389 6.8196 6.8196 8.2385 8.2385 10.7639 10.7639 12.8386 12.8386 13.1330 13.1330 13.2453 13.2453 k = 0.6071-0.1031 0.4082 ( 1554 PWs) bands (ev): -39.5625 -39.5625 -18.5614 -18.5614 -18.0727 -18.0727 -18.0382 -18.0382 0.4402 0.4402 6.3134 6.3134 6.9214 6.9214 8.2762 8.2762 10.6694 10.6694 12.8624 12.8624 13.1242 13.1242 13.1375 13.1375 k = 0.6012-0.1134 0.4082 ( 1558 PWs) bands (ev): -39.5625 -39.5625 -18.5615 -18.5615 -18.0729 -18.0729 -18.0382 -18.0382 0.4271 0.4271 6.2894 6.2894 7.0261 7.0261 8.3147 8.3147 10.5759 10.5759 12.8850 12.8850 13.0235 13.0235 13.1244 13.1244 k = 0.5952-0.1237 0.4082 ( 1558 PWs) bands (ev): -39.5624 -39.5624 -18.5616 -18.5616 -18.0731 -18.0731 -18.0380 -18.0380 0.4137 0.4137 6.2667 6.2667 7.1335 7.1335 8.3537 8.3537 10.4834 10.4834 12.9038 12.9038 12.9203 12.9203 13.1194 13.1194 k = 0.5893-0.1340 0.4082 ( 1566 PWs) bands (ev): -39.5624 -39.5624 -18.5617 -18.5617 -18.0734 -18.0734 -18.0379 -18.0379 0.4002 0.4002 6.2455 6.2455 7.2430 7.2430 8.3931 8.3931 10.3917 10.3917 12.8149 12.8149 12.9269 12.9269 13.1146 13.1146 k = 0.5833-0.1443 0.4082 ( 1574 PWs) bands (ev): -39.5624 -39.5624 -18.5618 -18.5618 -18.0736 -18.0736 -18.0377 -18.0377 0.3869 0.3869 6.2257 6.2257 7.3546 7.3546 8.4326 8.4326 10.3008 10.3008 12.7166 12.7166 12.9454 12.9454 13.1098 13.1098 k = 0.5774-0.1546 0.4082 ( 1574 PWs) bands (ev): -39.5624 -39.5624 -18.5619 -18.5619 -18.0739 -18.0739 -18.0374 -18.0374 0.3738 0.3738 6.2072 6.2072 7.4677 7.4677 8.4719 8.4719 10.2104 10.2104 12.6223 12.6223 12.9627 12.9627 13.1052 13.1052 k = 0.5714-0.1650 0.4082 ( 1570 PWs) bands (ev): -39.5624 -39.5624 -18.5619 -18.5619 -18.0741 -18.0741 -18.0370 -18.0370 0.3612 0.3612 6.1903 6.1903 7.5820 7.5820 8.5107 8.5107 10.1205 10.1205 12.5325 12.5325 12.9787 12.9788 13.1008 13.1008 k = 0.5655-0.1753 0.4082 ( 1570 PWs) bands (ev): -39.5624 -39.5624 -18.5620 -18.5620 -18.0744 -18.0744 -18.0366 -18.0366 0.3490 0.3490 6.1746 6.1746 7.6971 7.6971 8.5486 8.5486 10.0308 10.0308 12.4475 12.4475 12.9934 12.9934 13.0967 13.0967 k = 0.5595-0.1856 0.4082 ( 1566 PWs) bands (ev): -39.5624 -39.5624 -18.5620 -18.5620 -18.0746 -18.0746 -18.0363 -18.0363 0.3376 0.3376 6.1604 6.1604 7.8126 7.8126 8.5853 8.5853 9.9412 9.9412 12.3679 12.3679 13.0068 13.0068 13.0928 13.0928 k = 0.5536-0.1959 0.4082 ( 1566 PWs) bands (ev): -39.5624 -39.5624 -18.5620 -18.5620 -18.0749 -18.0749 -18.0359 -18.0359 0.3269 0.3269 6.1475 6.1475 7.9280 7.9280 8.6203 8.6203 9.8513 9.8513 12.2939 12.2939 13.0188 13.0188 13.0892 13.0892 k = 0.5476-0.2062 0.4082 ( 1566 PWs) bands (ev): -39.5624 -39.5624 -18.5620 -18.5620 -18.0751 -18.0751 -18.0355 -18.0355 0.3171 0.3171 6.1360 6.1360 8.0431 8.0431 8.6533 8.6533 9.7610 9.7610 12.2260 12.2260 13.0295 13.0295 13.0860 13.0860 k = 0.5417-0.2165 0.4082 ( 1566 PWs) bands (ev): -39.5624 -39.5624 -18.5621 -18.5621 -18.0753 -18.0753 -18.0352 -18.0352 0.3083 0.3083 6.1258 6.1258 8.1572 8.1572 8.6838 8.6838 9.6703 9.6703 12.1647 12.1647 13.0387 13.0387 13.0832 13.0832 k = 0.5357-0.2268 0.4082 ( 1570 PWs) bands (ev): -39.5624 -39.5624 -18.5621 -18.5621 -18.0755 -18.0755 -18.0349 -18.0349 0.3004 0.3004 6.1170 6.1170 8.2698 8.2698 8.7115 8.7115 9.5792 9.5792 12.1104 12.1104 13.0466 13.0466 13.0810 13.0810 k = 0.5298-0.2371 0.4082 ( 1570 PWs) bands (ev): -39.5624 -39.5624 -18.5621 -18.5621 -18.0757 -18.0757 -18.0346 -18.0346 0.2937 0.2937 6.1096 6.1096 8.3803 8.3803 8.7360 8.7360 9.4877 9.4877 12.0635 12.0635 13.0529 13.0529 13.0793 13.0793 k = 0.5238-0.2474 0.4082 ( 1578 PWs) bands (ev): -39.5624 -39.5624 -18.5622 -18.5622 -18.0759 -18.0759 -18.0344 -18.0344 0.2881 0.2881 6.1035 6.1035 8.4873 8.4873 8.7569 8.7569 9.3965 9.3965 12.0245 12.0245 13.0576 13.0576 13.0784 13.0784 k = 0.5179-0.2577 0.4082 ( 1582 PWs) bands (ev): -39.5624 -39.5624 -18.5622 -18.5622 -18.0760 -18.0760 -18.0343 -18.0343 0.2837 0.2837 6.0988 6.0988 8.5890 8.5890 8.7742 8.7742 9.3069 9.3069 11.9937 11.9937 13.0608 13.0608 13.0782 13.0782 k = 0.5119-0.2681 0.4082 ( 1582 PWs) bands (ev): -39.5624 -39.5624 -18.5622 -18.5622 -18.0761 -18.0761 -18.0341 -18.0341 0.2806 0.2806 6.0955 6.0955 8.6802 8.6802 8.7890 8.7890 9.2225 9.2225 11.9715 11.9715 13.0625 13.0625 13.0786 13.0786 k = 0.5060-0.2784 0.4082 ( 1582 PWs) bands (ev): -39.5624 -39.5624 -18.5622 -18.5622 -18.0762 -18.0762 -18.0341 -18.0341 0.2787 0.2787 6.0934 6.0934 8.7459 8.7459 8.8058 8.8058 9.1531 9.1531 11.9581 11.9581 13.0633 13.0633 13.0790 13.0790 k = 0.5000-0.2887 0.4082 ( 1588 PWs) bands (ev): -39.5624 -39.5624 -18.5622 -18.5622 -18.0762 -18.0762 -18.0341 -18.0341 0.2780 0.2780 6.0928 6.0928 8.7660 8.7660 8.8203 8.8203 9.1228 9.1228 11.9536 11.9536 13.0635 13.0635 13.0792 13.0792 Writing output data file ScP.save init_run : 0.53s CPU 0.75s WALL ( 1 calls) electrons : 46.21s CPU 47.44s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 46.20s CPU 47.44s 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 : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 394 calls) cegterg : 42.70s CPU 43.63s WALL ( 474 calls) Called by sum_band: Called by *egterg: h_psi : 20.67s CPU 21.36s WALL ( 8075 calls) s_psi : 0.99s CPU 0.99s WALL ( 8075 calls) g_psi : 0.08s CPU 0.05s WALL ( 7207 calls) cdiaghg : 20.15s CPU 20.35s WALL ( 7601 calls) cegterg:over : 1.20s CPU 1.30s WALL ( 7207 calls) cegterg:upda : 0.89s CPU 0.97s WALL ( 7207 calls) cegterg:last : 0.48s CPU 0.54s WALL ( 1434 calls) cdiaghg:chol : 1.08s CPU 1.04s WALL ( 7601 calls) cdiaghg:inve : 0.34s CPU 0.30s WALL ( 7601 calls) cdiaghg:para : 1.26s CPU 1.37s WALL ( 15202 calls) Called by h_psi: h_psi:vloc : 18.48s CPU 19.11s WALL ( 8075 calls) h_psi:vnl : 2.17s CPU 2.21s WALL ( 8075 calls) add_vuspsi : 1.27s CPU 1.28s WALL ( 8075 calls) General routines calbec : 0.89s CPU 0.91s WALL ( 8075 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 17.06s CPU 17.71s WALL ( 431552 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.12s WALL ( 788 calls) Parallel routines fft_scatter : 8.48s CPU 8.74s WALL ( 431575 calls) PWSCF : 0m53.93s CPU 1m12.92s WALL This run was terminated on: 21: 8: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=