Program PWSCF v.5.1.1 starts on 27Aug2015 at 3:56:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./PtC.save/ file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 8 2 487 107 18 Max 23 9 3 492 123 23 Sum 1069 421 127 23505 5577 965 bravais-lattice index = 14 lattice parameter (alat) = 6.0260 a.u. unit-cell volume = 154.7318 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.026033 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 Pt read from file: /home/autes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pt 10.00 195.08400 Pt( 1.00) C 4.00 12.01070 C( 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 Cartesian axes number of k points= 461 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0021692 k( 2) = ( 0.0071429 -0.0041239 0.0058321), wk = 0.0021692 k( 3) = ( 0.0142857 -0.0082479 0.0116642), wk = 0.0021692 k( 4) = ( 0.0214286 -0.0123718 0.0174964), wk = 0.0021692 k( 5) = ( 0.0285714 -0.0164957 0.0233285), wk = 0.0021692 k( 6) = ( 0.0357143 -0.0206197 0.0291606), wk = 0.0021692 k( 7) = ( 0.0428571 -0.0247436 0.0349927), wk = 0.0021692 k( 8) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0021692 k( 9) = ( 0.0571429 -0.0329914 0.0466569), wk = 0.0021692 k( 10) = ( 0.0642857 -0.0371154 0.0524891), wk = 0.0021692 k( 11) = ( 0.0714286 -0.0412393 0.0583212), wk = 0.0021692 k( 12) = ( 0.0785714 -0.0453632 0.0641533), wk = 0.0021692 k( 13) = ( 0.0857143 -0.0494872 0.0699854), wk = 0.0021692 k( 14) = ( 0.0928571 -0.0536111 0.0758175), wk = 0.0021692 k( 15) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0021692 k( 16) = ( 0.1071429 -0.0618590 0.0874818), wk = 0.0021692 k( 17) = ( 0.1142857 -0.0659829 0.0933139), wk = 0.0021692 k( 18) = ( 0.1214286 -0.0701068 0.0991460), wk = 0.0021692 k( 19) = ( 0.1285714 -0.0742307 0.1049781), wk = 0.0021692 k( 20) = ( 0.1357143 -0.0783547 0.1108103), wk = 0.0021692 k( 21) = ( 0.1428571 -0.0824786 0.1166424), wk = 0.0021692 k( 22) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0021692 k( 23) = ( 0.1571429 -0.0907265 0.1283066), wk = 0.0021692 k( 24) = ( 0.1642857 -0.0948504 0.1341387), wk = 0.0021692 k( 25) = ( 0.1714286 -0.0989743 0.1399708), wk = 0.0021692 k( 26) = ( 0.1785714 -0.1030983 0.1458030), wk = 0.0021692 k( 27) = ( 0.1857143 -0.1072222 0.1516351), wk = 0.0021692 k( 28) = ( 0.1928571 -0.1113461 0.1574672), wk = 0.0021692 k( 29) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0021692 k( 30) = ( 0.2071429 -0.1195940 0.1691314), wk = 0.0021692 k( 31) = ( 0.2142857 -0.1237179 0.1749635), wk = 0.0021692 k( 32) = ( 0.2214286 -0.1278418 0.1807957), wk = 0.0021692 k( 33) = ( 0.2285714 -0.1319658 0.1866278), wk = 0.0021692 k( 34) = ( 0.2357143 -0.1360897 0.1924599), wk = 0.0021692 k( 35) = ( 0.2428571 -0.1402136 0.1982920), wk = 0.0021692 k( 36) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0021692 k( 37) = ( 0.2571429 -0.1484615 0.2099563), wk = 0.0021692 k( 38) = ( 0.2642857 -0.1525854 0.2157884), wk = 0.0021692 k( 39) = ( 0.2714286 -0.1567094 0.2216205), wk = 0.0021692 k( 40) = ( 0.2785714 -0.1608333 0.2274526), wk = 0.0021692 k( 41) = ( 0.2857143 -0.1649572 0.2332847), wk = 0.0021692 k( 42) = ( 0.2928571 -0.1690811 0.2391169), wk = 0.0021692 k( 43) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0021692 k( 44) = ( 0.3071429 -0.1773290 0.2507811), wk = 0.0021692 k( 45) = ( 0.3142857 -0.1814529 0.2566132), wk = 0.0021692 k( 46) = ( 0.3214286 -0.1855769 0.2624453), wk = 0.0021692 k( 47) = ( 0.3285714 -0.1897008 0.2682774), wk = 0.0021692 k( 48) = ( 0.3357143 -0.1938247 0.2741096), wk = 0.0021692 k( 49) = ( 0.3428571 -0.1979487 0.2799417), wk = 0.0021692 k( 50) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0021692 k( 51) = ( 0.3571429 -0.2061965 0.2916059), wk = 0.0021692 k( 52) = ( 0.3642857 -0.2103205 0.2974380), wk = 0.0021692 k( 53) = ( 0.3714286 -0.2144444 0.3032702), wk = 0.0021692 k( 54) = ( 0.3785714 -0.2185683 0.3091023), wk = 0.0021692 k( 55) = ( 0.3857143 -0.2226922 0.3149344), wk = 0.0021692 k( 56) = ( 0.3928571 -0.2268162 0.3207665), wk = 0.0021692 k( 57) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0021692 k( 58) = ( 0.4071429 -0.2350640 0.3324308), wk = 0.0021692 k( 59) = ( 0.4142857 -0.2391880 0.3382629), wk = 0.0021692 k( 60) = ( 0.4214286 -0.2433119 0.3440950), wk = 0.0021692 k( 61) = ( 0.4285714 -0.2474358 0.3499271), wk = 0.0021692 k( 62) = ( 0.4357143 -0.2515598 0.3557592), wk = 0.0021692 k( 63) = ( 0.4428571 -0.2556837 0.3615913), wk = 0.0021692 k( 64) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0021692 k( 65) = ( 0.4571429 -0.2639316 0.3732556), wk = 0.0021692 k( 66) = ( 0.4642857 -0.2680555 0.3790877), wk = 0.0021692 k( 67) = ( 0.4714286 -0.2721794 0.3849198), wk = 0.0021692 k( 68) = ( 0.4785714 -0.2763033 0.3907519), wk = 0.0021692 k( 69) = ( 0.4857143 -0.2804273 0.3965841), wk = 0.0021692 k( 70) = ( 0.4928571 -0.2845512 0.4024162), wk = 0.0021692 k( 71) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0021692 k( 72) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0021692 k( 73) = ( 0.5000000 -0.2804273 0.4140804), wk = 0.0021692 k( 74) = ( 0.5000000 -0.2721794 0.4199125), wk = 0.0021692 k( 75) = ( 0.5000000 -0.2639316 0.4257446), wk = 0.0021692 k( 76) = ( 0.5000000 -0.2556837 0.4315768), wk = 0.0021692 k( 77) = ( 0.5000000 -0.2474358 0.4374089), wk = 0.0021692 k( 78) = ( 0.5000000 -0.2391880 0.4432410), wk = 0.0021692 k( 79) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0021692 k( 80) = ( 0.5000000 -0.2226922 0.4549052), wk = 0.0021692 k( 81) = ( 0.5000000 -0.2144444 0.4607374), wk = 0.0021692 k( 82) = ( 0.5000000 -0.2061965 0.4665695), wk = 0.0021692 k( 83) = ( 0.5000000 -0.1979487 0.4724016), wk = 0.0021692 k( 84) = ( 0.5000000 -0.1897008 0.4782337), wk = 0.0021692 k( 85) = ( 0.5000000 -0.1814529 0.4840658), wk = 0.0021692 k( 86) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0021692 k( 87) = ( 0.5000000 -0.1649572 0.4957301), wk = 0.0021692 k( 88) = ( 0.5000000 -0.1567094 0.5015622), wk = 0.0021692 k( 89) = ( 0.5000000 -0.1484615 0.5073943), wk = 0.0021692 k( 90) = ( 0.5000000 -0.1402136 0.5132264), wk = 0.0021692 k( 91) = ( 0.5000000 -0.1319658 0.5190585), wk = 0.0021692 k( 92) = ( 0.5000000 -0.1237179 0.5248907), wk = 0.0021692 k( 93) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0021692 k( 94) = ( 0.5000000 -0.1072222 0.5365549), wk = 0.0021692 k( 95) = ( 0.5000000 -0.0989743 0.5423870), wk = 0.0021692 k( 96) = ( 0.5000000 -0.0907265 0.5482191), wk = 0.0021692 k( 97) = ( 0.5000000 -0.0824786 0.5540513), wk = 0.0021692 k( 98) = ( 0.5000000 -0.0742307 0.5598834), wk = 0.0021692 k( 99) = ( 0.5000000 -0.0659829 0.5657155), wk = 0.0021692 k( 100) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0021692 k( 101) = ( 0.5000000 -0.0494872 0.5773797), wk = 0.0021692 k( 102) = ( 0.5000000 -0.0412393 0.5832118), wk = 0.0021692 k( 103) = ( 0.5000000 -0.0329914 0.5890440), wk = 0.0021692 k( 104) = ( 0.5000000 -0.0247436 0.5948761), wk = 0.0021692 k( 105) = ( 0.5000000 -0.0164957 0.6007082), wk = 0.0021692 k( 106) = ( 0.5000000 -0.0082479 0.6065403), wk = 0.0021692 k( 107) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0021692 k( 108) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0021692 k( 109) = ( 0.4950000 0.0086603 0.6123724), wk = 0.0021692 k( 110) = ( 0.4900000 0.0173205 0.6123724), wk = 0.0021692 k( 111) = ( 0.4850000 0.0259808 0.6123724), wk = 0.0021692 k( 112) = ( 0.4800000 0.0346410 0.6123724), wk = 0.0021692 k( 113) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0021692 k( 114) = ( 0.4700000 0.0519615 0.6123724), wk = 0.0021692 k( 115) = ( 0.4650000 0.0606218 0.6123724), wk = 0.0021692 k( 116) = ( 0.4600000 0.0692820 0.6123724), wk = 0.0021692 k( 117) = ( 0.4550000 0.0779423 0.6123724), wk = 0.0021692 k( 118) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0021692 k( 119) = ( 0.4450000 0.0952628 0.6123724), wk = 0.0021692 k( 120) = ( 0.4400000 0.1039230 0.6123724), wk = 0.0021692 k( 121) = ( 0.4350000 0.1125833 0.6123724), wk = 0.0021692 k( 122) = ( 0.4300000 0.1212436 0.6123724), wk = 0.0021692 k( 123) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0021692 k( 124) = ( 0.4200000 0.1385641 0.6123724), wk = 0.0021692 k( 125) = ( 0.4150000 0.1472243 0.6123724), wk = 0.0021692 k( 126) = ( 0.4100000 0.1558846 0.6123724), wk = 0.0021692 k( 127) = ( 0.4050000 0.1645448 0.6123724), wk = 0.0021692 k( 128) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0021692 k( 129) = ( 0.3950000 0.1818653 0.6123724), wk = 0.0021692 k( 130) = ( 0.3900000 0.1905256 0.6123724), wk = 0.0021692 k( 131) = ( 0.3850000 0.1991858 0.6123724), wk = 0.0021692 k( 132) = ( 0.3800000 0.2078461 0.6123724), wk = 0.0021692 k( 133) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0021692 k( 134) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0021692 k( 135) = ( 0.3699324 0.2135806 0.6040971), wk = 0.0021692 k( 136) = ( 0.3648649 0.2106548 0.5958218), wk = 0.0021692 k( 137) = ( 0.3597973 0.2077291 0.5875465), wk = 0.0021692 k( 138) = ( 0.3547297 0.2048033 0.5792712), wk = 0.0021692 k( 139) = ( 0.3496622 0.2018775 0.5709959), wk = 0.0021692 k( 140) = ( 0.3445946 0.1989518 0.5627206), wk = 0.0021692 k( 141) = ( 0.3395270 0.1960260 0.5544453), wk = 0.0021692 k( 142) = ( 0.3344595 0.1931003 0.5461700), wk = 0.0021692 k( 143) = ( 0.3293919 0.1901745 0.5378947), wk = 0.0021692 k( 144) = ( 0.3243243 0.1872487 0.5296194), wk = 0.0021692 k( 145) = ( 0.3192568 0.1843230 0.5213441), wk = 0.0021692 k( 146) = ( 0.3141892 0.1813972 0.5130688), wk = 0.0021692 k( 147) = ( 0.3091216 0.1784715 0.5047935), wk = 0.0021692 k( 148) = ( 0.3040541 0.1755457 0.4965182), wk = 0.0021692 k( 149) = ( 0.2989865 0.1726199 0.4882429), wk = 0.0021692 k( 150) = ( 0.2939189 0.1696942 0.4799676), wk = 0.0021692 k( 151) = ( 0.2888514 0.1667684 0.4716923), wk = 0.0021692 k( 152) = ( 0.2837838 0.1638426 0.4634170), wk = 0.0021692 k( 153) = ( 0.2787162 0.1609169 0.4551417), wk = 0.0021692 k( 154) = ( 0.2736486 0.1579911 0.4468664), wk = 0.0021692 k( 155) = ( 0.2685811 0.1550654 0.4385911), wk = 0.0021692 k( 156) = ( 0.2635135 0.1521396 0.4303158), wk = 0.0021692 k( 157) = ( 0.2584459 0.1492138 0.4220405), wk = 0.0021692 k( 158) = ( 0.2533784 0.1462881 0.4137652), wk = 0.0021692 k( 159) = ( 0.2483108 0.1433623 0.4054899), wk = 0.0021692 k( 160) = ( 0.2432432 0.1404366 0.3972146), wk = 0.0021692 k( 161) = ( 0.2381757 0.1375108 0.3889392), wk = 0.0021692 k( 162) = ( 0.2331081 0.1345850 0.3806639), wk = 0.0021692 k( 163) = ( 0.2280405 0.1316593 0.3723886), wk = 0.0021692 k( 164) = ( 0.2229730 0.1287335 0.3641133), wk = 0.0021692 k( 165) = ( 0.2179054 0.1258077 0.3558380), wk = 0.0021692 k( 166) = ( 0.2128378 0.1228820 0.3475627), wk = 0.0021692 k( 167) = ( 0.2077703 0.1199562 0.3392874), wk = 0.0021692 k( 168) = ( 0.2027027 0.1170305 0.3310121), wk = 0.0021692 k( 169) = ( 0.1976351 0.1141047 0.3227368), wk = 0.0021692 k( 170) = ( 0.1925676 0.1111789 0.3144615), wk = 0.0021692 k( 171) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0021692 k( 172) = ( 0.1824324 0.1053274 0.2979109), wk = 0.0021692 k( 173) = ( 0.1773649 0.1024016 0.2896356), wk = 0.0021692 k( 174) = ( 0.1722973 0.0994759 0.2813603), wk = 0.0021692 k( 175) = ( 0.1672297 0.0965501 0.2730850), wk = 0.0021692 k( 176) = ( 0.1621622 0.0936244 0.2648097), wk = 0.0021692 k( 177) = ( 0.1570946 0.0906986 0.2565344), wk = 0.0021692 k( 178) = ( 0.1520270 0.0877728 0.2482591), wk = 0.0021692 k( 179) = ( 0.1469595 0.0848471 0.2399838), wk = 0.0021692 k( 180) = ( 0.1418919 0.0819213 0.2317085), wk = 0.0021692 k( 181) = ( 0.1368243 0.0789956 0.2234332), wk = 0.0021692 k( 182) = ( 0.1317568 0.0760698 0.2151579), wk = 0.0021692 k( 183) = ( 0.1266892 0.0731440 0.2068826), wk = 0.0021692 k( 184) = ( 0.1216216 0.0702183 0.1986073), wk = 0.0021692 k( 185) = ( 0.1165541 0.0672925 0.1903320), wk = 0.0021692 k( 186) = ( 0.1114865 0.0643668 0.1820567), wk = 0.0021692 k( 187) = ( 0.1064189 0.0614410 0.1737814), wk = 0.0021692 k( 188) = ( 0.1013514 0.0585152 0.1655061), wk = 0.0021692 k( 189) = ( 0.0962838 0.0555895 0.1572308), wk = 0.0021692 k( 190) = ( 0.0912162 0.0526637 0.1489555), wk = 0.0021692 k( 191) = ( 0.0861486 0.0497379 0.1406802), wk = 0.0021692 k( 192) = ( 0.0810811 0.0468122 0.1324048), wk = 0.0021692 k( 193) = ( 0.0760135 0.0438864 0.1241296), wk = 0.0021692 k( 194) = ( 0.0709459 0.0409607 0.1158542), wk = 0.0021692 k( 195) = ( 0.0658784 0.0380349 0.1075789), wk = 0.0021692 k( 196) = ( 0.0608108 0.0351091 0.0993036), wk = 0.0021692 k( 197) = ( 0.0557432 0.0321834 0.0910283), wk = 0.0021692 k( 198) = ( 0.0506757 0.0292576 0.0827530), wk = 0.0021692 k( 199) = ( 0.0456081 0.0263319 0.0744777), wk = 0.0021692 k( 200) = ( 0.0405405 0.0234061 0.0662024), wk = 0.0021692 k( 201) = ( 0.0354730 0.0204803 0.0579271), wk = 0.0021692 k( 202) = ( 0.0304054 0.0175546 0.0496518), wk = 0.0021692 k( 203) = ( 0.0253378 0.0146288 0.0413765), wk = 0.0021692 k( 204) = ( 0.0202703 0.0117030 0.0331012), wk = 0.0021692 k( 205) = ( 0.0152027 0.0087773 0.0248259), wk = 0.0021692 k( 206) = ( 0.0101351 0.0058515 0.0165506), wk = 0.0021692 k( 207) = ( 0.0050676 0.0029258 0.0082753), wk = 0.0021692 k( 208) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0021692 k( 209) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0021692 k( 210) = ( 0.0081967 0.0047324 0.0033463), wk = 0.0021692 k( 211) = ( 0.0163934 0.0094648 0.0066926), wk = 0.0021692 k( 212) = ( 0.0245902 0.0141971 0.0100389), wk = 0.0021692 k( 213) = ( 0.0327869 0.0189295 0.0133852), wk = 0.0021692 k( 214) = ( 0.0409836 0.0236619 0.0167315), wk = 0.0021692 k( 215) = ( 0.0491803 0.0283943 0.0200778), wk = 0.0021692 k( 216) = ( 0.0573770 0.0331267 0.0234241), wk = 0.0021692 k( 217) = ( 0.0655738 0.0378590 0.0267704), wk = 0.0021692 k( 218) = ( 0.0737705 0.0425914 0.0301167), wk = 0.0021692 k( 219) = ( 0.0819672 0.0473238 0.0334630), wk = 0.0021692 k( 220) = ( 0.0901639 0.0520562 0.0368093), wk = 0.0021692 k( 221) = ( 0.0983607 0.0567886 0.0401556), wk = 0.0021692 k( 222) = ( 0.1065574 0.0615209 0.0435019), wk = 0.0021692 k( 223) = ( 0.1147541 0.0662533 0.0468482), wk = 0.0021692 k( 224) = ( 0.1229508 0.0709857 0.0501945), wk = 0.0021692 k( 225) = ( 0.1311475 0.0757181 0.0535408), wk = 0.0021692 k( 226) = ( 0.1393443 0.0804504 0.0568871), wk = 0.0021692 k( 227) = ( 0.1475410 0.0851828 0.0602334), wk = 0.0021692 k( 228) = ( 0.1557377 0.0899152 0.0635796), wk = 0.0021692 k( 229) = ( 0.1639344 0.0946476 0.0669260), wk = 0.0021692 k( 230) = ( 0.1721312 0.0993800 0.0702722), wk = 0.0021692 k( 231) = ( 0.1803279 0.1041123 0.0736185), wk = 0.0021692 k( 232) = ( 0.1885246 0.1088447 0.0769648), wk = 0.0021692 k( 233) = ( 0.1967213 0.1135771 0.0803111), wk = 0.0021692 k( 234) = ( 0.2049180 0.1183095 0.0836574), wk = 0.0021692 k( 235) = ( 0.2131147 0.1230419 0.0870037), wk = 0.0021692 k( 236) = ( 0.2213115 0.1277742 0.0903500), wk = 0.0021692 k( 237) = ( 0.2295082 0.1325066 0.0936963), wk = 0.0021692 k( 238) = ( 0.2377049 0.1372390 0.0970426), wk = 0.0021692 k( 239) = ( 0.2459016 0.1419714 0.1003889), wk = 0.0021692 k( 240) = ( 0.2540984 0.1467038 0.1037352), wk = 0.0021692 k( 241) = ( 0.2622951 0.1514361 0.1070815), wk = 0.0021692 k( 242) = ( 0.2704918 0.1561685 0.1104278), wk = 0.0021692 k( 243) = ( 0.2786885 0.1609009 0.1137741), wk = 0.0021692 k( 244) = ( 0.2868852 0.1656333 0.1171204), wk = 0.0021692 k( 245) = ( 0.2950820 0.1703657 0.1204667), wk = 0.0021692 k( 246) = ( 0.3032787 0.1750980 0.1238130), wk = 0.0021692 k( 247) = ( 0.3114754 0.1798304 0.1271593), wk = 0.0021692 k( 248) = ( 0.3196721 0.1845628 0.1305056), wk = 0.0021692 k( 249) = ( 0.3278688 0.1892952 0.1338519), wk = 0.0021692 k( 250) = ( 0.3360656 0.1940275 0.1371982), wk = 0.0021692 k( 251) = ( 0.3442623 0.1987599 0.1405445), wk = 0.0021692 k( 252) = ( 0.3524590 0.2034923 0.1438908), wk = 0.0021692 k( 253) = ( 0.3606557 0.2082247 0.1472371), wk = 0.0021692 k( 254) = ( 0.3688525 0.2129571 0.1505834), wk = 0.0021692 k( 255) = ( 0.3770492 0.2176894 0.1539297), wk = 0.0021692 k( 256) = ( 0.3852459 0.2224218 0.1572760), wk = 0.0021692 k( 257) = ( 0.3934426 0.2271542 0.1606223), wk = 0.0021692 k( 258) = ( 0.4016393 0.2318866 0.1639686), wk = 0.0021692 k( 259) = ( 0.4098361 0.2366190 0.1673149), wk = 0.0021692 k( 260) = ( 0.4180328 0.2413513 0.1706612), wk = 0.0021692 k( 261) = ( 0.4262295 0.2460837 0.1740075), wk = 0.0021692 k( 262) = ( 0.4344262 0.2508161 0.1773538), wk = 0.0021692 k( 263) = ( 0.4426230 0.2555485 0.1807001), wk = 0.0021692 k( 264) = ( 0.4508197 0.2602809 0.1840464), wk = 0.0021692 k( 265) = ( 0.4590164 0.2650132 0.1873927), wk = 0.0021692 k( 266) = ( 0.4672131 0.2697456 0.1907390), wk = 0.0021692 k( 267) = ( 0.4754098 0.2744780 0.1940853), wk = 0.0021692 k( 268) = ( 0.4836066 0.2792104 0.1974316), wk = 0.0021692 k( 269) = ( 0.4918033 0.2839428 0.2007778), wk = 0.0021692 k( 270) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0021692 k( 271) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0021692 k( 272) = ( 0.5029070 0.2802834 0.2088712), wk = 0.0021692 k( 273) = ( 0.5058139 0.2718917 0.2136183), wk = 0.0021692 k( 274) = ( 0.5087209 0.2635000 0.2183654), wk = 0.0021692 k( 275) = ( 0.5116279 0.2551083 0.2231124), wk = 0.0021692 k( 276) = ( 0.5145349 0.2467165 0.2278595), wk = 0.0021692 k( 277) = ( 0.5174419 0.2383248 0.2326066), wk = 0.0021692 k( 278) = ( 0.5203488 0.2299331 0.2373537), wk = 0.0021692 k( 279) = ( 0.5232558 0.2215414 0.2421007), wk = 0.0021692 k( 280) = ( 0.5261628 0.2131497 0.2468478), wk = 0.0021692 k( 281) = ( 0.5290698 0.2047579 0.2515949), wk = 0.0021692 k( 282) = ( 0.5319767 0.1963662 0.2563419), wk = 0.0021692 k( 283) = ( 0.5348837 0.1879745 0.2610890), wk = 0.0021692 k( 284) = ( 0.5377907 0.1795828 0.2658361), wk = 0.0021692 k( 285) = ( 0.5406977 0.1711911 0.2705832), wk = 0.0021692 k( 286) = ( 0.5436047 0.1627994 0.2753302), wk = 0.0021692 k( 287) = ( 0.5465116 0.1544076 0.2800773), wk = 0.0021692 k( 288) = ( 0.5494186 0.1460159 0.2848244), wk = 0.0021692 k( 289) = ( 0.5523256 0.1376242 0.2895715), wk = 0.0021692 k( 290) = ( 0.5552326 0.1292325 0.2943185), wk = 0.0021692 k( 291) = ( 0.5581395 0.1208408 0.2990656), wk = 0.0021692 k( 292) = ( 0.5610465 0.1124490 0.3038127), wk = 0.0021692 k( 293) = ( 0.5639535 0.1040573 0.3085598), wk = 0.0021692 k( 294) = ( 0.5668605 0.0956656 0.3133068), wk = 0.0021692 k( 295) = ( 0.5697674 0.0872739 0.3180539), wk = 0.0021692 k( 296) = ( 0.5726744 0.0788822 0.3228010), wk = 0.0021692 k( 297) = ( 0.5755814 0.0704904 0.3275481), wk = 0.0021692 k( 298) = ( 0.5784884 0.0620987 0.3322951), wk = 0.0021692 k( 299) = ( 0.5813953 0.0537070 0.3370422), wk = 0.0021692 k( 300) = ( 0.5843023 0.0453153 0.3417893), wk = 0.0021692 k( 301) = ( 0.5872093 0.0369236 0.3465363), wk = 0.0021692 k( 302) = ( 0.5901163 0.0285318 0.3512834), wk = 0.0021692 k( 303) = ( 0.5930233 0.0201401 0.3560305), wk = 0.0021692 k( 304) = ( 0.5959302 0.0117484 0.3607776), wk = 0.0021692 k( 305) = ( 0.5988372 0.0033567 0.3655246), wk = 0.0021692 k( 306) = ( 0.6017442 -0.0050350 0.3702717), wk = 0.0021692 k( 307) = ( 0.6046512 -0.0134268 0.3750188), wk = 0.0021692 k( 308) = ( 0.6075581 -0.0218185 0.3797659), wk = 0.0021692 k( 309) = ( 0.6104651 -0.0302102 0.3845129), wk = 0.0021692 k( 310) = ( 0.6133721 -0.0386019 0.3892600), wk = 0.0021692 k( 311) = ( 0.6162791 -0.0469936 0.3940071), wk = 0.0021692 k( 312) = ( 0.6191861 -0.0553853 0.3987541), wk = 0.0021692 k( 313) = ( 0.6220930 -0.0637771 0.4035012), wk = 0.0021692 k( 314) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0021692 k( 315) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0021692 k( 316) = ( 0.6200000 -0.0692820 0.4164133), wk = 0.0021692 k( 317) = ( 0.6150000 -0.0663953 0.4245782), wk = 0.0021692 k( 318) = ( 0.6100000 -0.0635085 0.4327432), wk = 0.0021692 k( 319) = ( 0.6050000 -0.0606218 0.4409082), wk = 0.0021692 k( 320) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0021692 k( 321) = ( 0.5950000 -0.0548483 0.4572381), wk = 0.0021692 k( 322) = ( 0.5900000 -0.0519615 0.4654031), wk = 0.0021692 k( 323) = ( 0.5850000 -0.0490748 0.4735680), wk = 0.0021692 k( 324) = ( 0.5800000 -0.0461880 0.4817330), wk = 0.0021692 k( 325) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0021692 k( 326) = ( 0.5700000 -0.0404145 0.4980629), wk = 0.0021692 k( 327) = ( 0.5650000 -0.0375278 0.5062279), wk = 0.0021692 k( 328) = ( 0.5600000 -0.0346410 0.5143928), wk = 0.0021692 k( 329) = ( 0.5550000 -0.0317543 0.5225578), wk = 0.0021692 k( 330) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0021692 k( 331) = ( 0.5450000 -0.0259808 0.5388877), wk = 0.0021692 k( 332) = ( 0.5400000 -0.0230940 0.5470527), wk = 0.0021692 k( 333) = ( 0.5350000 -0.0202073 0.5552177), wk = 0.0021692 k( 334) = ( 0.5300000 -0.0173205 0.5633826), wk = 0.0021692 k( 335) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0021692 k( 336) = ( 0.5200000 -0.0115470 0.5797126), wk = 0.0021692 k( 337) = ( 0.5150000 -0.0086603 0.5878775), wk = 0.0021692 k( 338) = ( 0.5100000 -0.0057735 0.5960425), wk = 0.0021692 k( 339) = ( 0.5050000 -0.0028868 0.6042075), wk = 0.0021692 k( 340) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0021692 k( 341) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0021692 k( 342) = ( 0.5000000 0.0057735 0.6042075), wk = 0.0021692 k( 343) = ( 0.5000000 0.0115470 0.5960425), wk = 0.0021692 k( 344) = ( 0.5000000 0.0173205 0.5878775), wk = 0.0021692 k( 345) = ( 0.5000000 0.0230940 0.5797126), wk = 0.0021692 k( 346) = ( 0.5000000 0.0288675 0.5715476), wk = 0.0021692 k( 347) = ( 0.5000000 0.0346410 0.5633826), wk = 0.0021692 k( 348) = ( 0.5000000 0.0404145 0.5552177), wk = 0.0021692 k( 349) = ( 0.5000000 0.0461880 0.5470527), wk = 0.0021692 k( 350) = ( 0.5000000 0.0519615 0.5388877), wk = 0.0021692 k( 351) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0021692 k( 352) = ( 0.5000000 0.0635085 0.5225578), wk = 0.0021692 k( 353) = ( 0.5000000 0.0692820 0.5143928), wk = 0.0021692 k( 354) = ( 0.5000000 0.0750555 0.5062279), wk = 0.0021692 k( 355) = ( 0.5000000 0.0808290 0.4980629), wk = 0.0021692 k( 356) = ( 0.5000000 0.0866025 0.4898979), wk = 0.0021692 k( 357) = ( 0.5000000 0.0923760 0.4817330), wk = 0.0021692 k( 358) = ( 0.5000000 0.0981495 0.4735680), wk = 0.0021692 k( 359) = ( 0.5000000 0.1039230 0.4654031), wk = 0.0021692 k( 360) = ( 0.5000000 0.1096966 0.4572381), wk = 0.0021692 k( 361) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0021692 k( 362) = ( 0.5000000 0.1212436 0.4409082), wk = 0.0021692 k( 363) = ( 0.5000000 0.1270171 0.4327432), wk = 0.0021692 k( 364) = ( 0.5000000 0.1327906 0.4245782), wk = 0.0021692 k( 365) = ( 0.5000000 0.1385641 0.4164133), wk = 0.0021692 k( 366) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0021692 k( 367) = ( 0.5000000 0.1501111 0.4000833), wk = 0.0021692 k( 368) = ( 0.5000000 0.1558846 0.3919184), wk = 0.0021692 k( 369) = ( 0.5000000 0.1616581 0.3837534), wk = 0.0021692 k( 370) = ( 0.5000000 0.1674316 0.3755884), wk = 0.0021692 k( 371) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0021692 k( 372) = ( 0.5000000 0.1789786 0.3592585), wk = 0.0021692 k( 373) = ( 0.5000000 0.1847521 0.3510935), wk = 0.0021692 k( 374) = ( 0.5000000 0.1905256 0.3429286), wk = 0.0021692 k( 375) = ( 0.5000000 0.1962991 0.3347636), wk = 0.0021692 k( 376) = ( 0.5000000 0.2020726 0.3265986), wk = 0.0021692 k( 377) = ( 0.5000000 0.2078461 0.3184337), wk = 0.0021692 k( 378) = ( 0.5000000 0.2136196 0.3102687), wk = 0.0021692 k( 379) = ( 0.5000000 0.2193931 0.3021037), wk = 0.0021692 k( 380) = ( 0.5000000 0.2251666 0.2939388), wk = 0.0021692 k( 381) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0021692 k( 382) = ( 0.5000000 0.2367136 0.2776088), wk = 0.0021692 k( 383) = ( 0.5000000 0.2424871 0.2694439), wk = 0.0021692 k( 384) = ( 0.5000000 0.2482606 0.2612789), wk = 0.0021692 k( 385) = ( 0.5000000 0.2540341 0.2531139), wk = 0.0021692 k( 386) = ( 0.5000000 0.2598076 0.2449490), wk = 0.0021692 k( 387) = ( 0.5000000 0.2655811 0.2367840), wk = 0.0021692 k( 388) = ( 0.5000000 0.2713546 0.2286190), wk = 0.0021692 k( 389) = ( 0.5000000 0.2771281 0.2204541), wk = 0.0021692 k( 390) = ( 0.5000000 0.2829016 0.2122891), wk = 0.0021692 k( 391) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0021692 k( 392) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0021692 k( 393) = ( 0.4970930 0.2869968 0.2136183), wk = 0.0021692 k( 394) = ( 0.4941860 0.2853184 0.2231124), wk = 0.0021692 k( 395) = ( 0.4912791 0.2836401 0.2326066), wk = 0.0021692 k( 396) = ( 0.4883721 0.2819618 0.2421007), wk = 0.0021692 k( 397) = ( 0.4854651 0.2802834 0.2515949), wk = 0.0021692 k( 398) = ( 0.4825581 0.2786051 0.2610890), wk = 0.0021692 k( 399) = ( 0.4796512 0.2769267 0.2705832), wk = 0.0021692 k( 400) = ( 0.4767442 0.2752484 0.2800773), wk = 0.0021692 k( 401) = ( 0.4738372 0.2735700 0.2895715), wk = 0.0021692 k( 402) = ( 0.4709302 0.2718917 0.2990656), wk = 0.0021692 k( 403) = ( 0.4680233 0.2702134 0.3085598), wk = 0.0021692 k( 404) = ( 0.4651163 0.2685350 0.3180539), wk = 0.0021692 k( 405) = ( 0.4622093 0.2668567 0.3275481), wk = 0.0021692 k( 406) = ( 0.4593023 0.2651783 0.3370422), wk = 0.0021692 k( 407) = ( 0.4563953 0.2635000 0.3465363), wk = 0.0021692 k( 408) = ( 0.4534884 0.2618216 0.3560305), wk = 0.0021692 k( 409) = ( 0.4505814 0.2601433 0.3655246), wk = 0.0021692 k( 410) = ( 0.4476744 0.2584649 0.3750188), wk = 0.0021692 k( 411) = ( 0.4447674 0.2567866 0.3845129), wk = 0.0021692 k( 412) = ( 0.4418605 0.2551083 0.3940071), wk = 0.0021692 k( 413) = ( 0.4389535 0.2534299 0.4035012), wk = 0.0021692 k( 414) = ( 0.4360465 0.2517516 0.4129954), wk = 0.0021692 k( 415) = ( 0.4331395 0.2500732 0.4224895), wk = 0.0021692 k( 416) = ( 0.4302326 0.2483949 0.4319837), wk = 0.0021692 k( 417) = ( 0.4273256 0.2467165 0.4414778), wk = 0.0021692 k( 418) = ( 0.4244186 0.2450382 0.4509720), wk = 0.0021692 k( 419) = ( 0.4215116 0.2433599 0.4604661), wk = 0.0021692 k( 420) = ( 0.4186047 0.2416815 0.4699602), wk = 0.0021692 k( 421) = ( 0.4156977 0.2400032 0.4794544), wk = 0.0021692 k( 422) = ( 0.4127907 0.2383248 0.4889485), wk = 0.0021692 k( 423) = ( 0.4098837 0.2366465 0.4984427), wk = 0.0021692 k( 424) = ( 0.4069767 0.2349681 0.5079368), wk = 0.0021692 k( 425) = ( 0.4040698 0.2332898 0.5174310), wk = 0.0021692 k( 426) = ( 0.4011628 0.2316114 0.5269251), wk = 0.0021692 k( 427) = ( 0.3982558 0.2299331 0.5364193), wk = 0.0021692 k( 428) = ( 0.3953488 0.2282548 0.5459134), wk = 0.0021692 k( 429) = ( 0.3924419 0.2265764 0.5554076), wk = 0.0021692 k( 430) = ( 0.3895349 0.2248981 0.5649017), wk = 0.0021692 k( 431) = ( 0.3866279 0.2232197 0.5743959), wk = 0.0021692 k( 432) = ( 0.3837209 0.2215414 0.5838900), wk = 0.0021692 k( 433) = ( 0.3808140 0.2198630 0.5933841), wk = 0.0021692 k( 434) = ( 0.3779070 0.2181847 0.6028783), wk = 0.0021692 k( 435) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0021692 k( 436) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0021692 k( 437) = ( 0.6200000 -0.0808290 0.4082483), wk = 0.0021692 k( 438) = ( 0.6150000 -0.0894893 0.4082483), wk = 0.0021692 k( 439) = ( 0.6100000 -0.0981495 0.4082483), wk = 0.0021692 k( 440) = ( 0.6050000 -0.1068098 0.4082483), wk = 0.0021692 k( 441) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0021692 k( 442) = ( 0.5950000 -0.1241303 0.4082483), wk = 0.0021692 k( 443) = ( 0.5900000 -0.1327906 0.4082483), wk = 0.0021692 k( 444) = ( 0.5850000 -0.1414508 0.4082483), wk = 0.0021692 k( 445) = ( 0.5800000 -0.1501111 0.4082483), wk = 0.0021692 k( 446) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0021692 k( 447) = ( 0.5700000 -0.1674316 0.4082483), wk = 0.0021692 k( 448) = ( 0.5650000 -0.1760918 0.4082483), wk = 0.0021692 k( 449) = ( 0.5600000 -0.1847521 0.4082483), wk = 0.0021692 k( 450) = ( 0.5550000 -0.1934123 0.4082483), wk = 0.0021692 k( 451) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0021692 k( 452) = ( 0.5450000 -0.2107328 0.4082483), wk = 0.0021692 k( 453) = ( 0.5400000 -0.2193931 0.4082483), wk = 0.0021692 k( 454) = ( 0.5350000 -0.2280534 0.4082483), wk = 0.0021692 k( 455) = ( 0.5300000 -0.2367136 0.4082483), wk = 0.0021692 k( 456) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0021692 k( 457) = ( 0.5200000 -0.2540341 0.4082483), wk = 0.0021692 k( 458) = ( 0.5150000 -0.2626944 0.4082483), wk = 0.0021692 k( 459) = ( 0.5100000 -0.2713546 0.4082483), wk = 0.0021692 k( 460) = ( 0.5050000 -0.2800149 0.4082483), wk = 0.0021692 k( 461) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0021692 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0021692 k( 2) = ( 0.0071429 0.0000000 0.0071429), wk = 0.0021692 k( 3) = ( 0.0142857 0.0000000 0.0142857), wk = 0.0021692 k( 4) = ( 0.0214286 0.0000000 0.0214286), wk = 0.0021692 k( 5) = ( 0.0285714 0.0000000 0.0285714), wk = 0.0021692 k( 6) = ( 0.0357143 0.0000000 0.0357143), wk = 0.0021692 k( 7) = ( 0.0428571 0.0000000 0.0428571), wk = 0.0021692 k( 8) = ( 0.0500000 0.0000000 0.0500000), wk = 0.0021692 k( 9) = ( 0.0571429 0.0000000 0.0571429), wk = 0.0021692 k( 10) = ( 0.0642857 0.0000000 0.0642857), wk = 0.0021692 k( 11) = ( 0.0714286 0.0000000 0.0714286), wk = 0.0021692 k( 12) = ( 0.0785714 0.0000000 0.0785714), wk = 0.0021692 k( 13) = ( 0.0857143 0.0000000 0.0857143), wk = 0.0021692 k( 14) = ( 0.0928571 0.0000000 0.0928571), wk = 0.0021692 k( 15) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0021692 k( 16) = ( 0.1071429 0.0000000 0.1071429), wk = 0.0021692 k( 17) = ( 0.1142857 0.0000000 0.1142857), wk = 0.0021692 k( 18) = ( 0.1214286 0.0000000 0.1214286), wk = 0.0021692 k( 19) = ( 0.1285714 0.0000000 0.1285714), wk = 0.0021692 k( 20) = ( 0.1357143 0.0000000 0.1357143), wk = 0.0021692 k( 21) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0021692 k( 22) = ( 0.1500000 0.0000000 0.1500000), wk = 0.0021692 k( 23) = ( 0.1571429 0.0000000 0.1571429), wk = 0.0021692 k( 24) = ( 0.1642857 0.0000000 0.1642857), wk = 0.0021692 k( 25) = ( 0.1714286 0.0000000 0.1714286), wk = 0.0021692 k( 26) = ( 0.1785714 0.0000000 0.1785714), wk = 0.0021692 k( 27) = ( 0.1857143 0.0000000 0.1857143), wk = 0.0021692 k( 28) = ( 0.1928571 0.0000000 0.1928571), wk = 0.0021692 k( 29) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0021692 k( 30) = ( 0.2071429 0.0000000 0.2071429), wk = 0.0021692 k( 31) = ( 0.2142857 0.0000000 0.2142857), wk = 0.0021692 k( 32) = ( 0.2214286 0.0000000 0.2214286), wk = 0.0021692 k( 33) = ( 0.2285714 0.0000000 0.2285714), wk = 0.0021692 k( 34) = ( 0.2357143 0.0000000 0.2357143), wk = 0.0021692 k( 35) = ( 0.2428571 0.0000000 0.2428571), wk = 0.0021692 k( 36) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0021692 k( 37) = ( 0.2571429 0.0000000 0.2571429), wk = 0.0021692 k( 38) = ( 0.2642857 0.0000000 0.2642857), wk = 0.0021692 k( 39) = ( 0.2714286 0.0000000 0.2714286), wk = 0.0021692 k( 40) = ( 0.2785714 0.0000000 0.2785714), wk = 0.0021692 k( 41) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0021692 k( 42) = ( 0.2928571 0.0000000 0.2928571), wk = 0.0021692 k( 43) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0021692 k( 44) = ( 0.3071429 0.0000000 0.3071429), wk = 0.0021692 k( 45) = ( 0.3142857 0.0000000 0.3142857), wk = 0.0021692 k( 46) = ( 0.3214286 0.0000000 0.3214286), wk = 0.0021692 k( 47) = ( 0.3285714 0.0000000 0.3285714), wk = 0.0021692 k( 48) = ( 0.3357143 0.0000000 0.3357143), wk = 0.0021692 k( 49) = ( 0.3428571 0.0000000 0.3428571), wk = 0.0021692 k( 50) = ( 0.3500000 0.0000000 0.3500000), wk = 0.0021692 k( 51) = ( 0.3571429 0.0000000 0.3571429), wk = 0.0021692 k( 52) = ( 0.3642857 0.0000000 0.3642857), wk = 0.0021692 k( 53) = ( 0.3714286 0.0000000 0.3714286), wk = 0.0021692 k( 54) = ( 0.3785714 0.0000000 0.3785714), wk = 0.0021692 k( 55) = ( 0.3857143 0.0000000 0.3857143), wk = 0.0021692 k( 56) = ( 0.3928571 0.0000000 0.3928571), wk = 0.0021692 k( 57) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0021692 k( 58) = ( 0.4071429 0.0000000 0.4071429), wk = 0.0021692 k( 59) = ( 0.4142857 0.0000000 0.4142857), wk = 0.0021692 k( 60) = ( 0.4214286 0.0000000 0.4214286), wk = 0.0021692 k( 61) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0021692 k( 62) = ( 0.4357143 0.0000000 0.4357143), wk = 0.0021692 k( 63) = ( 0.4428571 0.0000000 0.4428571), wk = 0.0021692 k( 64) = ( 0.4500000 0.0000000 0.4500000), wk = 0.0021692 k( 65) = ( 0.4571429 0.0000000 0.4571429), wk = 0.0021692 k( 66) = ( 0.4642857 0.0000000 0.4642857), wk = 0.0021692 k( 67) = ( 0.4714286 0.0000000 0.4714286), wk = 0.0021692 k( 68) = ( 0.4785714 0.0000000 0.4785714), wk = 0.0021692 k( 69) = ( 0.4857143 0.0000000 0.4857143), wk = 0.0021692 k( 70) = ( 0.4928571 0.0000000 0.4928571), wk = 0.0021692 k( 71) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0021692 k( 72) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0021692 k( 73) = ( 0.5000000 0.0071429 0.5071429), wk = 0.0021692 k( 74) = ( 0.5000000 0.0142857 0.5142857), wk = 0.0021692 k( 75) = ( 0.5000000 0.0214286 0.5214286), wk = 0.0021692 k( 76) = ( 0.5000000 0.0285714 0.5285714), wk = 0.0021692 k( 77) = ( 0.5000000 0.0357143 0.5357143), wk = 0.0021692 k( 78) = ( 0.5000000 0.0428571 0.5428571), wk = 0.0021692 k( 79) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0021692 k( 80) = ( 0.5000000 0.0571429 0.5571429), wk = 0.0021692 k( 81) = ( 0.5000000 0.0642857 0.5642857), wk = 0.0021692 k( 82) = ( 0.5000000 0.0714286 0.5714286), wk = 0.0021692 k( 83) = ( 0.5000000 0.0785714 0.5785714), wk = 0.0021692 k( 84) = ( 0.5000000 0.0857143 0.5857143), wk = 0.0021692 k( 85) = ( 0.5000000 0.0928571 0.5928571), wk = 0.0021692 k( 86) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0021692 k( 87) = ( 0.5000000 0.1071429 0.6071429), wk = 0.0021692 k( 88) = ( 0.5000000 0.1142857 0.6142857), wk = 0.0021692 k( 89) = ( 0.5000000 0.1214286 0.6214286), wk = 0.0021692 k( 90) = ( 0.5000000 0.1285714 0.6285714), wk = 0.0021692 k( 91) = ( 0.5000000 0.1357143 0.6357143), wk = 0.0021692 k( 92) = ( 0.5000000 0.1428571 0.6428571), wk = 0.0021692 k( 93) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0021692 k( 94) = ( 0.5000000 0.1571429 0.6571429), wk = 0.0021692 k( 95) = ( 0.5000000 0.1642857 0.6642857), wk = 0.0021692 k( 96) = ( 0.5000000 0.1714286 0.6714286), wk = 0.0021692 k( 97) = ( 0.5000000 0.1785714 0.6785714), wk = 0.0021692 k( 98) = ( 0.5000000 0.1857143 0.6857143), wk = 0.0021692 k( 99) = ( 0.5000000 0.1928571 0.6928571), wk = 0.0021692 k( 100) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0021692 k( 101) = ( 0.5000000 0.2071429 0.7071429), wk = 0.0021692 k( 102) = ( 0.5000000 0.2142857 0.7142857), wk = 0.0021692 k( 103) = ( 0.5000000 0.2214286 0.7214286), wk = 0.0021692 k( 104) = ( 0.5000000 0.2285714 0.7285714), wk = 0.0021692 k( 105) = ( 0.5000000 0.2357143 0.7357143), wk = 0.0021692 k( 106) = ( 0.5000000 0.2428571 0.7428571), wk = 0.0021692 k( 107) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0021692 k( 108) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0021692 k( 109) = ( 0.4950000 0.2550000 0.7500000), wk = 0.0021692 k( 110) = ( 0.4900000 0.2600000 0.7500000), wk = 0.0021692 k( 111) = ( 0.4850000 0.2650000 0.7500000), wk = 0.0021692 k( 112) = ( 0.4800000 0.2700000 0.7500000), wk = 0.0021692 k( 113) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0021692 k( 114) = ( 0.4700000 0.2800000 0.7500000), wk = 0.0021692 k( 115) = ( 0.4650000 0.2850000 0.7500000), wk = 0.0021692 k( 116) = ( 0.4600000 0.2900000 0.7500000), wk = 0.0021692 k( 117) = ( 0.4550000 0.2950000 0.7500000), wk = 0.0021692 k( 118) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0021692 k( 119) = ( 0.4450000 0.3050000 0.7500000), wk = 0.0021692 k( 120) = ( 0.4400000 0.3100000 0.7500000), wk = 0.0021692 k( 121) = ( 0.4350000 0.3150000 0.7500000), wk = 0.0021692 k( 122) = ( 0.4300000 0.3200000 0.7500000), wk = 0.0021692 k( 123) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0021692 k( 124) = ( 0.4200000 0.3300000 0.7500000), wk = 0.0021692 k( 125) = ( 0.4150000 0.3350000 0.7500000), wk = 0.0021692 k( 126) = ( 0.4100000 0.3400000 0.7500000), wk = 0.0021692 k( 127) = ( 0.4050000 0.3450000 0.7500000), wk = 0.0021692 k( 128) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0021692 k( 129) = ( 0.3950000 0.3550000 0.7500000), wk = 0.0021692 k( 130) = ( 0.3900000 0.3600000 0.7500000), wk = 0.0021692 k( 131) = ( 0.3850000 0.3650000 0.7500000), wk = 0.0021692 k( 132) = ( 0.3800000 0.3700000 0.7500000), wk = 0.0021692 k( 133) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0021692 k( 134) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0021692 k( 135) = ( 0.3699324 0.3699324 0.7398649), wk = 0.0021692 k( 136) = ( 0.3648649 0.3648649 0.7297297), wk = 0.0021692 k( 137) = ( 0.3597973 0.3597973 0.7195946), wk = 0.0021692 k( 138) = ( 0.3547297 0.3547297 0.7094595), wk = 0.0021692 k( 139) = ( 0.3496622 0.3496622 0.6993243), wk = 0.0021692 k( 140) = ( 0.3445946 0.3445946 0.6891892), wk = 0.0021692 k( 141) = ( 0.3395270 0.3395270 0.6790540), wk = 0.0021692 k( 142) = ( 0.3344595 0.3344595 0.6689189), wk = 0.0021692 k( 143) = ( 0.3293919 0.3293919 0.6587838), wk = 0.0021692 k( 144) = ( 0.3243243 0.3243243 0.6486487), wk = 0.0021692 k( 145) = ( 0.3192568 0.3192568 0.6385135), wk = 0.0021692 k( 146) = ( 0.3141892 0.3141892 0.6283784), wk = 0.0021692 k( 147) = ( 0.3091216 0.3091216 0.6182432), wk = 0.0021692 k( 148) = ( 0.3040541 0.3040541 0.6081081), wk = 0.0021692 k( 149) = ( 0.2989865 0.2989865 0.5979730), wk = 0.0021692 k( 150) = ( 0.2939189 0.2939189 0.5878378), wk = 0.0021692 k( 151) = ( 0.2888514 0.2888514 0.5777027), wk = 0.0021692 k( 152) = ( 0.2837838 0.2837838 0.5675676), wk = 0.0021692 k( 153) = ( 0.2787162 0.2787162 0.5574324), wk = 0.0021692 k( 154) = ( 0.2736486 0.2736486 0.5472973), wk = 0.0021692 k( 155) = ( 0.2685811 0.2685811 0.5371622), wk = 0.0021692 k( 156) = ( 0.2635135 0.2635135 0.5270270), wk = 0.0021692 k( 157) = ( 0.2584459 0.2584459 0.5168919), wk = 0.0021692 k( 158) = ( 0.2533784 0.2533784 0.5067568), wk = 0.0021692 k( 159) = ( 0.2483108 0.2483108 0.4966216), wk = 0.0021692 k( 160) = ( 0.2432432 0.2432432 0.4864865), wk = 0.0021692 k( 161) = ( 0.2381757 0.2381757 0.4763513), wk = 0.0021692 k( 162) = ( 0.2331081 0.2331081 0.4662162), wk = 0.0021692 k( 163) = ( 0.2280405 0.2280405 0.4560811), wk = 0.0021692 k( 164) = ( 0.2229730 0.2229730 0.4459459), wk = 0.0021692 k( 165) = ( 0.2179054 0.2179054 0.4358108), wk = 0.0021692 k( 166) = ( 0.2128378 0.2128378 0.4256757), wk = 0.0021692 k( 167) = ( 0.2077703 0.2077703 0.4155405), wk = 0.0021692 k( 168) = ( 0.2027027 0.2027027 0.4054054), wk = 0.0021692 k( 169) = ( 0.1976351 0.1976351 0.3952703), wk = 0.0021692 k( 170) = ( 0.1925676 0.1925676 0.3851351), wk = 0.0021692 k( 171) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0021692 k( 172) = ( 0.1824324 0.1824324 0.3648649), wk = 0.0021692 k( 173) = ( 0.1773649 0.1773649 0.3547297), wk = 0.0021692 k( 174) = ( 0.1722973 0.1722973 0.3445946), wk = 0.0021692 k( 175) = ( 0.1672297 0.1672297 0.3344595), wk = 0.0021692 k( 176) = ( 0.1621622 0.1621622 0.3243243), wk = 0.0021692 k( 177) = ( 0.1570946 0.1570946 0.3141892), wk = 0.0021692 k( 178) = ( 0.1520270 0.1520270 0.3040541), wk = 0.0021692 k( 179) = ( 0.1469595 0.1469595 0.2939189), wk = 0.0021692 k( 180) = ( 0.1418919 0.1418919 0.2837838), wk = 0.0021692 k( 181) = ( 0.1368243 0.1368243 0.2736486), wk = 0.0021692 k( 182) = ( 0.1317568 0.1317568 0.2635135), wk = 0.0021692 k( 183) = ( 0.1266892 0.1266892 0.2533784), wk = 0.0021692 k( 184) = ( 0.1216216 0.1216216 0.2432432), wk = 0.0021692 k( 185) = ( 0.1165541 0.1165541 0.2331081), wk = 0.0021692 k( 186) = ( 0.1114865 0.1114865 0.2229730), wk = 0.0021692 k( 187) = ( 0.1064189 0.1064189 0.2128378), wk = 0.0021692 k( 188) = ( 0.1013514 0.1013514 0.2027027), wk = 0.0021692 k( 189) = ( 0.0962838 0.0962838 0.1925676), wk = 0.0021692 k( 190) = ( 0.0912162 0.0912162 0.1824324), wk = 0.0021692 k( 191) = ( 0.0861486 0.0861486 0.1722973), wk = 0.0021692 k( 192) = ( 0.0810811 0.0810811 0.1621622), wk = 0.0021692 k( 193) = ( 0.0760135 0.0760135 0.1520270), wk = 0.0021692 k( 194) = ( 0.0709459 0.0709459 0.1418919), wk = 0.0021692 k( 195) = ( 0.0658784 0.0658784 0.1317568), wk = 0.0021692 k( 196) = ( 0.0608108 0.0608108 0.1216216), wk = 0.0021692 k( 197) = ( 0.0557432 0.0557432 0.1114865), wk = 0.0021692 k( 198) = ( 0.0506757 0.0506757 0.1013514), wk = 0.0021692 k( 199) = ( 0.0456081 0.0456081 0.0912162), wk = 0.0021692 k( 200) = ( 0.0405405 0.0405405 0.0810811), wk = 0.0021692 k( 201) = ( 0.0354730 0.0354730 0.0709459), wk = 0.0021692 k( 202) = ( 0.0304054 0.0304054 0.0608108), wk = 0.0021692 k( 203) = ( 0.0253378 0.0253378 0.0506757), wk = 0.0021692 k( 204) = ( 0.0202703 0.0202703 0.0405405), wk = 0.0021692 k( 205) = ( 0.0152027 0.0152027 0.0304054), wk = 0.0021692 k( 206) = ( 0.0101351 0.0101351 0.0202703), wk = 0.0021692 k( 207) = ( 0.0050676 0.0050676 0.0101351), wk = 0.0021692 k( 208) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0021692 k( 209) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0021692 k( 210) = ( 0.0081967 0.0081967 0.0081967), wk = 0.0021692 k( 211) = ( 0.0163934 0.0163934 0.0163934), wk = 0.0021692 k( 212) = ( 0.0245902 0.0245902 0.0245902), wk = 0.0021692 k( 213) = ( 0.0327869 0.0327869 0.0327869), wk = 0.0021692 k( 214) = ( 0.0409836 0.0409836 0.0409836), wk = 0.0021692 k( 215) = ( 0.0491803 0.0491803 0.0491803), wk = 0.0021692 k( 216) = ( 0.0573770 0.0573770 0.0573771), wk = 0.0021692 k( 217) = ( 0.0655738 0.0655738 0.0655738), wk = 0.0021692 k( 218) = ( 0.0737705 0.0737705 0.0737705), wk = 0.0021692 k( 219) = ( 0.0819672 0.0819672 0.0819672), wk = 0.0021692 k( 220) = ( 0.0901639 0.0901639 0.0901639), wk = 0.0021692 k( 221) = ( 0.0983607 0.0983607 0.0983607), wk = 0.0021692 k( 222) = ( 0.1065574 0.1065574 0.1065574), wk = 0.0021692 k( 223) = ( 0.1147541 0.1147541 0.1147541), wk = 0.0021692 k( 224) = ( 0.1229508 0.1229508 0.1229508), wk = 0.0021692 k( 225) = ( 0.1311475 0.1311475 0.1311475), wk = 0.0021692 k( 226) = ( 0.1393443 0.1393443 0.1393443), wk = 0.0021692 k( 227) = ( 0.1475410 0.1475410 0.1475410), wk = 0.0021692 k( 228) = ( 0.1557377 0.1557377 0.1557377), wk = 0.0021692 k( 229) = ( 0.1639344 0.1639344 0.1639344), wk = 0.0021692 k( 230) = ( 0.1721312 0.1721312 0.1721312), wk = 0.0021692 k( 231) = ( 0.1803279 0.1803279 0.1803279), wk = 0.0021692 k( 232) = ( 0.1885246 0.1885246 0.1885246), wk = 0.0021692 k( 233) = ( 0.1967213 0.1967213 0.1967213), wk = 0.0021692 k( 234) = ( 0.2049180 0.2049180 0.2049180), wk = 0.0021692 k( 235) = ( 0.2131147 0.2131148 0.2131147), wk = 0.0021692 k( 236) = ( 0.2213115 0.2213115 0.2213115), wk = 0.0021692 k( 237) = ( 0.2295082 0.2295082 0.2295082), wk = 0.0021692 k( 238) = ( 0.2377049 0.2377049 0.2377049), wk = 0.0021692 k( 239) = ( 0.2459016 0.2459016 0.2459016), wk = 0.0021692 k( 240) = ( 0.2540984 0.2540984 0.2540984), wk = 0.0021692 k( 241) = ( 0.2622951 0.2622951 0.2622951), wk = 0.0021692 k( 242) = ( 0.2704918 0.2704918 0.2704918), wk = 0.0021692 k( 243) = ( 0.2786885 0.2786885 0.2786885), wk = 0.0021692 k( 244) = ( 0.2868852 0.2868852 0.2868852), wk = 0.0021692 k( 245) = ( 0.2950820 0.2950820 0.2950820), wk = 0.0021692 k( 246) = ( 0.3032787 0.3032787 0.3032787), wk = 0.0021692 k( 247) = ( 0.3114754 0.3114754 0.3114754), wk = 0.0021692 k( 248) = ( 0.3196721 0.3196721 0.3196721), wk = 0.0021692 k( 249) = ( 0.3278688 0.3278688 0.3278688), wk = 0.0021692 k( 250) = ( 0.3360656 0.3360656 0.3360656), wk = 0.0021692 k( 251) = ( 0.3442623 0.3442623 0.3442623), wk = 0.0021692 k( 252) = ( 0.3524590 0.3524590 0.3524590), wk = 0.0021692 k( 253) = ( 0.3606557 0.3606557 0.3606557), wk = 0.0021692 k( 254) = ( 0.3688525 0.3688525 0.3688525), wk = 0.0021692 k( 255) = ( 0.3770492 0.3770492 0.3770492), wk = 0.0021692 k( 256) = ( 0.3852459 0.3852459 0.3852459), wk = 0.0021692 k( 257) = ( 0.3934426 0.3934426 0.3934426), wk = 0.0021692 k( 258) = ( 0.4016393 0.4016393 0.4016393), wk = 0.0021692 k( 259) = ( 0.4098361 0.4098361 0.4098361), wk = 0.0021692 k( 260) = ( 0.4180328 0.4180328 0.4180328), wk = 0.0021692 k( 261) = ( 0.4262295 0.4262295 0.4262295), wk = 0.0021692 k( 262) = ( 0.4344262 0.4344262 0.4344262), wk = 0.0021692 k( 263) = ( 0.4426230 0.4426230 0.4426230), wk = 0.0021692 k( 264) = ( 0.4508197 0.4508197 0.4508197), wk = 0.0021692 k( 265) = ( 0.4590164 0.4590164 0.4590164), wk = 0.0021692 k( 266) = ( 0.4672131 0.4672131 0.4672131), wk = 0.0021692 k( 267) = ( 0.4754098 0.4754098 0.4754098), wk = 0.0021692 k( 268) = ( 0.4836066 0.4836066 0.4836066), wk = 0.0021692 k( 269) = ( 0.4918033 0.4918033 0.4918033), wk = 0.0021692 k( 270) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0021692 k( 271) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0021692 k( 272) = ( 0.5029070 0.4941860 0.5029070), wk = 0.0021692 k( 273) = ( 0.5058139 0.4883721 0.5058140), wk = 0.0021692 k( 274) = ( 0.5087209 0.4825581 0.5087209), wk = 0.0021692 k( 275) = ( 0.5116279 0.4767442 0.5116279), wk = 0.0021692 k( 276) = ( 0.5145349 0.4709302 0.5145349), wk = 0.0021692 k( 277) = ( 0.5174419 0.4651163 0.5174419), wk = 0.0021692 k( 278) = ( 0.5203488 0.4593023 0.5203488), wk = 0.0021692 k( 279) = ( 0.5232558 0.4534884 0.5232558), wk = 0.0021692 k( 280) = ( 0.5261628 0.4476744 0.5261628), wk = 0.0021692 k( 281) = ( 0.5290698 0.4418605 0.5290698), wk = 0.0021692 k( 282) = ( 0.5319767 0.4360465 0.5319767), wk = 0.0021692 k( 283) = ( 0.5348837 0.4302326 0.5348837), wk = 0.0021692 k( 284) = ( 0.5377907 0.4244186 0.5377907), wk = 0.0021692 k( 285) = ( 0.5406977 0.4186047 0.5406977), wk = 0.0021692 k( 286) = ( 0.5436047 0.4127907 0.5436047), wk = 0.0021692 k( 287) = ( 0.5465116 0.4069767 0.5465116), wk = 0.0021692 k( 288) = ( 0.5494186 0.4011628 0.5494186), wk = 0.0021692 k( 289) = ( 0.5523256 0.3953488 0.5523256), wk = 0.0021692 k( 290) = ( 0.5552326 0.3895349 0.5552326), wk = 0.0021692 k( 291) = ( 0.5581395 0.3837209 0.5581395), wk = 0.0021692 k( 292) = ( 0.5610465 0.3779070 0.5610465), wk = 0.0021692 k( 293) = ( 0.5639535 0.3720930 0.5639535), wk = 0.0021692 k( 294) = ( 0.5668605 0.3662791 0.5668605), wk = 0.0021692 k( 295) = ( 0.5697674 0.3604651 0.5697674), wk = 0.0021692 k( 296) = ( 0.5726744 0.3546512 0.5726744), wk = 0.0021692 k( 297) = ( 0.5755814 0.3488372 0.5755814), wk = 0.0021692 k( 298) = ( 0.5784884 0.3430233 0.5784884), wk = 0.0021692 k( 299) = ( 0.5813953 0.3372093 0.5813953), wk = 0.0021692 k( 300) = ( 0.5843023 0.3313953 0.5843023), wk = 0.0021692 k( 301) = ( 0.5872093 0.3255814 0.5872093), wk = 0.0021692 k( 302) = ( 0.5901163 0.3197674 0.5901163), wk = 0.0021692 k( 303) = ( 0.5930233 0.3139535 0.5930233), wk = 0.0021692 k( 304) = ( 0.5959302 0.3081395 0.5959302), wk = 0.0021692 k( 305) = ( 0.5988372 0.3023256 0.5988372), wk = 0.0021692 k( 306) = ( 0.6017442 0.2965116 0.6017442), wk = 0.0021692 k( 307) = ( 0.6046512 0.2906977 0.6046512), wk = 0.0021692 k( 308) = ( 0.6075581 0.2848837 0.6075581), wk = 0.0021692 k( 309) = ( 0.6104651 0.2790698 0.6104651), wk = 0.0021692 k( 310) = ( 0.6133721 0.2732558 0.6133721), wk = 0.0021692 k( 311) = ( 0.6162791 0.2674419 0.6162791), wk = 0.0021692 k( 312) = ( 0.6191861 0.2616279 0.6191860), wk = 0.0021692 k( 313) = ( 0.6220930 0.2558140 0.6220930), wk = 0.0021692 k( 314) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0021692 k( 315) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0021692 k( 316) = ( 0.6200000 0.2500000 0.6300000), wk = 0.0021692 k( 317) = ( 0.6150000 0.2500000 0.6350000), wk = 0.0021692 k( 318) = ( 0.6100000 0.2500000 0.6400000), wk = 0.0021692 k( 319) = ( 0.6050000 0.2500000 0.6450000), wk = 0.0021692 k( 320) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0021692 k( 321) = ( 0.5950000 0.2500000 0.6550000), wk = 0.0021692 k( 322) = ( 0.5900000 0.2500000 0.6600000), wk = 0.0021692 k( 323) = ( 0.5850000 0.2500000 0.6650000), wk = 0.0021692 k( 324) = ( 0.5800000 0.2500000 0.6700000), wk = 0.0021692 k( 325) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0021692 k( 326) = ( 0.5700000 0.2500000 0.6800000), wk = 0.0021692 k( 327) = ( 0.5650000 0.2500000 0.6850000), wk = 0.0021692 k( 328) = ( 0.5600000 0.2500000 0.6900000), wk = 0.0021692 k( 329) = ( 0.5550000 0.2500000 0.6950000), wk = 0.0021692 k( 330) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0021692 k( 331) = ( 0.5450000 0.2500000 0.7050000), wk = 0.0021692 k( 332) = ( 0.5400000 0.2500000 0.7100000), wk = 0.0021692 k( 333) = ( 0.5350000 0.2500000 0.7150000), wk = 0.0021692 k( 334) = ( 0.5300000 0.2500000 0.7200000), wk = 0.0021692 k( 335) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0021692 k( 336) = ( 0.5200000 0.2500000 0.7300000), wk = 0.0021692 k( 337) = ( 0.5150000 0.2500000 0.7350000), wk = 0.0021692 k( 338) = ( 0.5100000 0.2500000 0.7400000), wk = 0.0021692 k( 339) = ( 0.5050000 0.2500000 0.7450000), wk = 0.0021692 k( 340) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0021692 k( 341) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0021692 k( 342) = ( 0.5000000 0.2550000 0.7450000), wk = 0.0021692 k( 343) = ( 0.5000000 0.2600000 0.7400000), wk = 0.0021692 k( 344) = ( 0.5000000 0.2650000 0.7350000), wk = 0.0021692 k( 345) = ( 0.5000000 0.2700000 0.7300000), wk = 0.0021692 k( 346) = ( 0.5000000 0.2750000 0.7250000), wk = 0.0021692 k( 347) = ( 0.5000000 0.2800000 0.7200000), wk = 0.0021692 k( 348) = ( 0.5000000 0.2850000 0.7150000), wk = 0.0021692 k( 349) = ( 0.5000000 0.2900000 0.7100000), wk = 0.0021692 k( 350) = ( 0.5000000 0.2950000 0.7050000), wk = 0.0021692 k( 351) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0021692 k( 352) = ( 0.5000000 0.3050000 0.6950000), wk = 0.0021692 k( 353) = ( 0.5000000 0.3100000 0.6900000), wk = 0.0021692 k( 354) = ( 0.5000000 0.3150000 0.6850000), wk = 0.0021692 k( 355) = ( 0.5000000 0.3200000 0.6800000), wk = 0.0021692 k( 356) = ( 0.5000000 0.3250000 0.6750000), wk = 0.0021692 k( 357) = ( 0.5000000 0.3300000 0.6700000), wk = 0.0021692 k( 358) = ( 0.5000000 0.3350000 0.6650000), wk = 0.0021692 k( 359) = ( 0.5000000 0.3400000 0.6600000), wk = 0.0021692 k( 360) = ( 0.5000000 0.3450000 0.6550000), wk = 0.0021692 k( 361) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0021692 k( 362) = ( 0.5000000 0.3550000 0.6450000), wk = 0.0021692 k( 363) = ( 0.5000000 0.3600000 0.6400000), wk = 0.0021692 k( 364) = ( 0.5000000 0.3650000 0.6350000), wk = 0.0021692 k( 365) = ( 0.5000000 0.3700000 0.6300000), wk = 0.0021692 k( 366) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0021692 k( 367) = ( 0.5000000 0.3800000 0.6200000), wk = 0.0021692 k( 368) = ( 0.5000000 0.3850000 0.6150000), wk = 0.0021692 k( 369) = ( 0.5000000 0.3900000 0.6100000), wk = 0.0021692 k( 370) = ( 0.5000000 0.3950000 0.6050000), wk = 0.0021692 k( 371) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0021692 k( 372) = ( 0.5000000 0.4050000 0.5950000), wk = 0.0021692 k( 373) = ( 0.5000000 0.4100000 0.5900000), wk = 0.0021692 k( 374) = ( 0.5000000 0.4150000 0.5850000), wk = 0.0021692 k( 375) = ( 0.5000000 0.4200000 0.5800000), wk = 0.0021692 k( 376) = ( 0.5000000 0.4250000 0.5750000), wk = 0.0021692 k( 377) = ( 0.5000000 0.4300000 0.5700000), wk = 0.0021692 k( 378) = ( 0.5000000 0.4350000 0.5650000), wk = 0.0021692 k( 379) = ( 0.5000000 0.4400000 0.5600000), wk = 0.0021692 k( 380) = ( 0.5000000 0.4450000 0.5550000), wk = 0.0021692 k( 381) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0021692 k( 382) = ( 0.5000000 0.4550000 0.5450000), wk = 0.0021692 k( 383) = ( 0.5000000 0.4600000 0.5400000), wk = 0.0021692 k( 384) = ( 0.5000000 0.4650000 0.5350000), wk = 0.0021692 k( 385) = ( 0.5000000 0.4700000 0.5300000), wk = 0.0021692 k( 386) = ( 0.5000000 0.4750000 0.5250000), wk = 0.0021692 k( 387) = ( 0.5000000 0.4800000 0.5200000), wk = 0.0021692 k( 388) = ( 0.5000000 0.4850000 0.5150000), wk = 0.0021692 k( 389) = ( 0.5000000 0.4900000 0.5100000), wk = 0.0021692 k( 390) = ( 0.5000000 0.4950000 0.5050000), wk = 0.0021692 k( 391) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0021692 k( 392) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0021692 k( 393) = ( 0.4970930 0.4970930 0.5058139), wk = 0.0021692 k( 394) = ( 0.4941860 0.4941861 0.5116279), wk = 0.0021692 k( 395) = ( 0.4912791 0.4912791 0.5174419), wk = 0.0021692 k( 396) = ( 0.4883721 0.4883721 0.5232558), wk = 0.0021692 k( 397) = ( 0.4854651 0.4854651 0.5290698), wk = 0.0021692 k( 398) = ( 0.4825581 0.4825581 0.5348837), wk = 0.0021692 k( 399) = ( 0.4796512 0.4796512 0.5406977), wk = 0.0021692 k( 400) = ( 0.4767442 0.4767442 0.5465116), wk = 0.0021692 k( 401) = ( 0.4738372 0.4738372 0.5523256), wk = 0.0021692 k( 402) = ( 0.4709302 0.4709302 0.5581395), wk = 0.0021692 k( 403) = ( 0.4680233 0.4680233 0.5639535), wk = 0.0021692 k( 404) = ( 0.4651163 0.4651163 0.5697674), wk = 0.0021692 k( 405) = ( 0.4622093 0.4622093 0.5755814), wk = 0.0021692 k( 406) = ( 0.4593023 0.4593023 0.5813953), wk = 0.0021692 k( 407) = ( 0.4563953 0.4563953 0.5872093), wk = 0.0021692 k( 408) = ( 0.4534884 0.4534884 0.5930233), wk = 0.0021692 k( 409) = ( 0.4505814 0.4505814 0.5988372), wk = 0.0021692 k( 410) = ( 0.4476744 0.4476744 0.6046512), wk = 0.0021692 k( 411) = ( 0.4447674 0.4447674 0.6104651), wk = 0.0021692 k( 412) = ( 0.4418605 0.4418605 0.6162791), wk = 0.0021692 k( 413) = ( 0.4389535 0.4389535 0.6220930), wk = 0.0021692 k( 414) = ( 0.4360465 0.4360465 0.6279070), wk = 0.0021692 k( 415) = ( 0.4331395 0.4331395 0.6337209), wk = 0.0021692 k( 416) = ( 0.4302326 0.4302326 0.6395349), wk = 0.0021692 k( 417) = ( 0.4273256 0.4273256 0.6453488), wk = 0.0021692 k( 418) = ( 0.4244186 0.4244186 0.6511628), wk = 0.0021692 k( 419) = ( 0.4215116 0.4215116 0.6569767), wk = 0.0021692 k( 420) = ( 0.4186047 0.4186047 0.6627907), wk = 0.0021692 k( 421) = ( 0.4156977 0.4156977 0.6686047), wk = 0.0021692 k( 422) = ( 0.4127907 0.4127907 0.6744186), wk = 0.0021692 k( 423) = ( 0.4098837 0.4098837 0.6802326), wk = 0.0021692 k( 424) = ( 0.4069767 0.4069767 0.6860465), wk = 0.0021692 k( 425) = ( 0.4040698 0.4040698 0.6918605), wk = 0.0021692 k( 426) = ( 0.4011628 0.4011628 0.6976744), wk = 0.0021692 k( 427) = ( 0.3982558 0.3982558 0.7034884), wk = 0.0021692 k( 428) = ( 0.3953488 0.3953488 0.7093023), wk = 0.0021692 k( 429) = ( 0.3924419 0.3924419 0.7151163), wk = 0.0021692 k( 430) = ( 0.3895349 0.3895349 0.7209302), wk = 0.0021692 k( 431) = ( 0.3866279 0.3866279 0.7267442), wk = 0.0021692 k( 432) = ( 0.3837209 0.3837209 0.7325581), wk = 0.0021692 k( 433) = ( 0.3808140 0.3808140 0.7383721), wk = 0.0021692 k( 434) = ( 0.3779070 0.3779070 0.7441860), wk = 0.0021692 k( 435) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0021692 k( 436) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0021692 k( 437) = ( 0.6200000 0.2400000 0.6200000), wk = 0.0021692 k( 438) = ( 0.6150000 0.2300000 0.6150000), wk = 0.0021692 k( 439) = ( 0.6100000 0.2200000 0.6100000), wk = 0.0021692 k( 440) = ( 0.6050000 0.2100000 0.6050000), wk = 0.0021692 k( 441) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0021692 k( 442) = ( 0.5950000 0.1900000 0.5950000), wk = 0.0021692 k( 443) = ( 0.5900000 0.1800000 0.5900000), wk = 0.0021692 k( 444) = ( 0.5850000 0.1700000 0.5850000), wk = 0.0021692 k( 445) = ( 0.5800000 0.1600000 0.5800000), wk = 0.0021692 k( 446) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0021692 k( 447) = ( 0.5700000 0.1400000 0.5700000), wk = 0.0021692 k( 448) = ( 0.5650000 0.1300000 0.5650000), wk = 0.0021692 k( 449) = ( 0.5600000 0.1200000 0.5600000), wk = 0.0021692 k( 450) = ( 0.5550000 0.1100000 0.5550000), wk = 0.0021692 k( 451) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0021692 k( 452) = ( 0.5450000 0.0900000 0.5450000), wk = 0.0021692 k( 453) = ( 0.5400000 0.0800000 0.5400000), wk = 0.0021692 k( 454) = ( 0.5350000 0.0700000 0.5350000), wk = 0.0021692 k( 455) = ( 0.5300000 0.0600000 0.5300000), wk = 0.0021692 k( 456) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0021692 k( 457) = ( 0.5200000 0.0400000 0.5200000), wk = 0.0021692 k( 458) = ( 0.5150000 0.0300000 0.5150000), wk = 0.0021692 k( 459) = ( 0.5100000 0.0200000 0.5100000), wk = 0.0021692 k( 460) = ( 0.5050000 0.0100000 0.5050000), wk = 0.0021692 k( 461) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0021692 Dense grid: 23505 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 5577 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 32, 22) NL pseudopotentials 0.01 Mb ( 16, 48) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 490) G-vector shells 0.00 Mb ( 190) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 32, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.03 Mb ( 48, 2, 22) The potential is recalculated from file : ./PtC.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 40.8 secs Computing kpt #: 2 total cpu time spent up to now is 41.0 secs Computing kpt #: 3 total cpu time spent up to now is 41.2 secs Computing kpt #: 4 total cpu time spent up to now is 41.4 secs Computing kpt #: 5 total cpu time spent up to now is 41.6 secs Computing kpt #: 6 total cpu time spent up to now is 41.9 secs Computing kpt #: 7 total cpu time spent up to now is 42.1 secs Computing kpt #: 8 total cpu time spent up to now is 42.3 secs Computing kpt #: 9 total cpu time spent up to now is 42.6 secs Computing kpt #: 10 total cpu time spent up to now is 42.8 secs Computing kpt #: 11 total cpu time spent up to now is 43.1 secs Computing kpt #: 12 total cpu time spent up to now is 43.4 secs Computing kpt #: 13 total cpu time spent up to now is 43.7 secs Computing kpt #: 14 total cpu time spent up to now is 43.9 secs Computing kpt #: 15 total cpu time spent up to now is 44.2 secs Computing kpt #: 16 total cpu time spent up to now is 44.5 secs Computing kpt #: 17 total cpu time spent up to now is 44.7 secs Computing kpt #: 18 total cpu time spent up to now is 45.0 secs Computing kpt #: 19 total cpu time spent up to now is 45.3 secs Computing kpt #: 20 total cpu time spent up to now is 45.5 secs Computing kpt #: 21 total cpu time spent up to now is 45.8 secs Computing kpt #: 22 total cpu time spent up to now is 46.1 secs Computing kpt #: 23 total cpu time spent up to now is 46.4 secs Computing kpt #: 24 total cpu time spent up to now is 46.7 secs Computing kpt #: 25 total cpu time spent up to now is 47.1 secs Computing kpt #: 26 total cpu time spent up to now is 47.4 secs Computing kpt #: 27 total cpu time spent up to now is 47.7 secs Computing kpt #: 28 total cpu time spent up to now is 48.0 secs Computing kpt #: 29 total cpu time spent up to now is 48.3 secs Computing kpt #: 30 total cpu time spent up to now is 48.6 secs Computing kpt #: 31 total cpu time spent up to now is 49.0 secs Computing kpt #: 32 total cpu time spent up to now is 49.3 secs Computing kpt #: 33 total cpu time spent up to now is 49.5 secs Computing kpt #: 34 total cpu time spent up to now is 49.8 secs Computing kpt #: 35 total cpu time spent up to now is 50.1 secs Computing kpt #: 36 total cpu time spent up to now is 50.4 secs Computing kpt #: 37 total cpu time spent up to now is 50.7 secs Computing kpt #: 38 total cpu time spent up to now is 51.0 secs Computing kpt #: 39 total cpu time spent up to now is 51.2 secs Computing kpt #: 40 total cpu time spent up to now is 51.5 secs Computing kpt #: 41 total cpu time spent up to now is 51.7 secs Computing kpt #: 42 total cpu time spent up to now is 52.0 secs Computing kpt #: 43 total cpu time spent up to now is 52.3 secs Computing kpt #: 44 total cpu time spent up to now is 52.6 secs Computing kpt #: 45 total cpu time spent up to now is 52.8 secs Computing kpt #: 46 total cpu time spent up to now is 53.0 secs Computing kpt #: 47 total cpu time spent up to now is 53.3 secs Computing kpt #: 48 total cpu time spent up to now is 53.5 secs Computing kpt #: 49 total cpu time spent up to now is 53.7 secs Computing kpt #: 50 total cpu time spent up to now is 53.9 secs Computing kpt #: 51 total cpu time spent up to now is 54.1 secs Computing kpt #: 52 total cpu time spent up to now is 54.4 secs Computing kpt #: 53 total cpu time spent up to now is 54.6 secs Computing kpt #: 54 total cpu time spent up to now is 54.8 secs Computing kpt #: 55 total cpu time spent up to now is 55.0 secs Computing kpt #: 56 total cpu time spent up to now is 55.3 secs Computing kpt #: 57 total cpu time spent up to now is 55.5 secs Computing kpt #: 58 total cpu time spent up to now is 55.8 secs Computing kpt #: 59 total cpu time spent up to now is 56.1 secs Computing kpt #: 60 total cpu time spent up to now is 56.3 secs Computing kpt #: 61 total cpu time spent up to now is 56.6 secs Computing kpt #: 62 total cpu time spent up to now is 56.8 secs Computing kpt #: 63 total cpu time spent up to now is 57.0 secs Computing kpt #: 64 total cpu time spent up to now is 57.3 secs Computing kpt #: 65 total cpu time spent up to now is 57.5 secs Computing kpt #: 66 total cpu time spent up to now is 57.7 secs Computing kpt #: 67 total cpu time spent up to now is 58.0 secs Computing kpt #: 68 total cpu time spent up to now is 58.2 secs Computing kpt #: 69 total cpu time spent up to now is 58.4 secs Computing kpt #: 70 total cpu time spent up to now is 58.7 secs Computing kpt #: 71 total cpu time spent up to now is 58.9 secs Computing kpt #: 72 total cpu time spent up to now is 59.1 secs Computing kpt #: 73 total cpu time spent up to now is 59.4 secs Computing kpt #: 74 total cpu time spent up to now is 59.6 secs Computing kpt #: 75 total cpu time spent up to now is 59.8 secs Computing kpt #: 76 total cpu time spent up to now is 60.1 secs Computing kpt #: 77 total cpu time spent up to now is 60.3 secs Computing kpt #: 78 total cpu time spent up to now is 60.5 secs Computing kpt #: 79 total cpu time spent up to now is 60.8 secs Computing kpt #: 80 total cpu time spent up to now is 61.1 secs Computing kpt #: 81 total cpu time spent up to now is 61.5 secs Computing kpt #: 82 total cpu time spent up to now is 62.0 secs Computing kpt #: 83 total cpu time spent up to now is 62.2 secs Computing kpt #: 84 total cpu time spent up to now is 62.5 secs Computing kpt #: 85 total cpu time spent up to now is 62.8 secs Computing kpt #: 86 total cpu time spent up to now is 63.2 secs Computing kpt #: 87 total cpu time spent up to now is 63.4 secs Computing kpt #: 88 total cpu time spent up to now is 63.7 secs Computing kpt #: 89 total cpu time spent up to now is 64.0 secs Computing kpt #: 90 total cpu time spent up to now is 64.3 secs Computing kpt #: 91 total cpu time spent up to now is 64.6 secs Computing kpt #: 92 total cpu time spent up to now is 64.9 secs Computing kpt #: 93 total cpu time spent up to now is 65.2 secs Computing kpt #: 94 total cpu time spent up to now is 65.5 secs Computing kpt #: 95 total cpu time spent up to now is 65.8 secs Computing kpt #: 96 total cpu time spent up to now is 66.0 secs Computing kpt #: 97 total cpu time spent up to now is 66.3 secs Computing kpt #: 98 total cpu time spent up to now is 66.6 secs Computing kpt #: 99 total cpu time spent up to now is 67.0 secs Computing kpt #: 100 total cpu time spent up to now is 67.3 secs Computing kpt #: 101 total cpu time spent up to now is 67.6 secs Computing kpt #: 102 total cpu time spent up to now is 67.9 secs Computing kpt #: 103 total cpu time spent up to now is 68.3 secs Computing kpt #: 104 total cpu time spent up to now is 68.5 secs Computing kpt #: 105 total cpu time spent up to now is 68.8 secs Computing kpt #: 106 total cpu time spent up to now is 69.1 secs Computing kpt #: 107 total cpu time spent up to now is 69.3 secs Computing kpt #: 108 total cpu time spent up to now is 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secs Computing kpt #: 155 total cpu time spent up to now is 84.9 secs Computing kpt #: 156 total cpu time spent up to now is 85.2 secs Computing kpt #: 157 total cpu time spent up to now is 85.5 secs Computing kpt #: 158 total cpu time spent up to now is 85.8 secs Computing kpt #: 159 total cpu time spent up to now is 86.1 secs Computing kpt #: 160 total cpu time spent up to now is 86.4 secs Computing kpt #: 161 total cpu time spent up to now is 86.7 secs Computing kpt #: 162 total cpu time spent up to now is 86.9 secs Computing kpt #: 163 total cpu time spent up to now is 87.2 secs Computing kpt #: 164 total cpu time spent up to now is 87.5 secs Computing kpt #: 165 total cpu time spent up to now is 87.7 secs Computing kpt #: 166 total cpu time spent up to now is 88.0 secs Computing kpt #: 167 total cpu time spent up to now is 88.3 secs Computing kpt #: 168 total cpu time spent up to now is 88.5 secs Computing kpt #: 169 total cpu time spent up to now is 88.8 secs Computing kpt #: 170 total cpu time spent up to now is 89.0 secs Computing kpt #: 171 total cpu time spent up to now is 89.3 secs Computing kpt #: 172 total cpu time spent up to now is 89.5 secs Computing kpt #: 173 total cpu time spent up to now is 89.8 secs Computing kpt #: 174 total cpu time spent up to now is 90.1 secs Computing kpt #: 175 total cpu time spent up to now is 90.3 secs Computing kpt #: 176 total cpu time spent up to now is 90.6 secs Computing kpt #: 177 total cpu time spent up to now is 90.8 secs Computing kpt #: 178 total cpu time spent up to now is 91.1 secs Computing kpt #: 179 total cpu time spent up to now is 91.4 secs Computing kpt #: 180 total cpu time spent up to now is 91.7 secs Computing kpt #: 181 total cpu time spent up to now is 92.0 secs Computing kpt #: 182 total cpu time spent up to now is 92.3 secs Computing kpt #: 183 total cpu time spent up to now is 92.6 secs Computing kpt #: 184 total cpu time spent up to now is 92.9 secs Computing kpt #: 185 total cpu time spent up to now is 93.2 secs Computing kpt #: 186 total cpu time spent up to now is 93.4 secs Computing kpt #: 187 total cpu time spent up to now is 93.7 secs Computing kpt #: 188 total cpu time spent up to now is 93.9 secs Computing kpt #: 189 total cpu time spent up to now is 94.2 secs Computing kpt #: 190 total cpu time spent up to now is 94.4 secs Computing kpt #: 191 total cpu time spent up to now is 94.7 secs Computing kpt #: 192 total cpu time spent up to now is 94.9 secs Computing kpt #: 193 total cpu time spent up to now is 95.2 secs Computing kpt #: 194 total cpu time spent up to now is 95.4 secs Computing kpt #: 195 total cpu time spent up to now is 95.7 secs Computing kpt #: 196 total cpu time spent up to now is 95.9 secs Computing kpt #: 197 total cpu time spent up to now is 96.1 secs Computing kpt #: 198 total cpu time spent up to now is 96.4 secs Computing kpt #: 199 total cpu time spent up to now is 96.6 secs Computing kpt #: 200 total cpu time spent up to now is 96.9 secs Computing kpt #: 201 total cpu time spent up to now is 97.1 secs Computing kpt #: 202 total cpu time spent up to now is 97.4 secs Computing kpt #: 203 total cpu time spent up to now is 97.6 secs Computing kpt #: 204 total cpu time spent up to now is 97.8 secs Computing kpt #: 205 total cpu time spent up to now is 98.1 secs Computing kpt #: 206 total cpu time spent up to now is 98.4 secs Computing kpt #: 207 total cpu time spent up to now is 98.6 secs Computing kpt #: 208 total cpu time spent up to now is 98.8 secs Computing kpt #: 209 total cpu time spent up to now is 99.0 secs Computing kpt #: 210 total cpu time spent up to now is 99.3 secs Computing kpt #: 211 total cpu time spent up to now is 99.5 secs Computing kpt #: 212 total cpu time spent up to now is 99.7 secs Computing kpt #: 213 total cpu time spent up to now is 99.9 secs Computing kpt #: 214 total cpu time spent up to now is 100.1 secs Computing kpt #: 215 total cpu time spent up to now is 100.3 secs Computing kpt #: 216 total cpu time spent up to now is 100.6 secs Computing kpt #: 217 total cpu time spent up to now is 100.8 secs Computing kpt #: 218 total cpu time spent up to now is 101.0 secs Computing kpt #: 219 total cpu time spent up to now is 101.2 secs Computing kpt #: 220 total cpu time spent up to now is 101.5 secs Computing kpt #: 221 total cpu time spent up to now is 101.7 secs Computing kpt #: 222 total cpu time spent up to now is 102.0 secs Computing kpt #: 223 total cpu time spent up to now is 102.2 secs Computing kpt #: 224 total cpu time spent up to now is 102.4 secs Computing kpt #: 225 total cpu time spent up to now is 102.7 secs Computing kpt #: 226 total cpu time spent up to now is 103.0 secs Computing kpt #: 227 total cpu time spent up to now is 103.4 secs Computing kpt #: 228 total cpu time spent up to now is 103.7 secs Computing kpt #: 229 total cpu time spent up to now is 104.0 secs Computing kpt #: 230 total cpu time spent up to now is 104.2 secs Computing kpt #: 231 total cpu time spent up to now is 104.5 secs Computing kpt #: 232 total cpu time spent up to now is 104.8 secs Computing kpt #: 233 total cpu time spent up to now is 105.0 secs Computing kpt #: 234 total cpu time spent up to now is 105.2 secs Computing kpt #: 235 total cpu time spent up to now is 105.5 secs Computing kpt #: 236 total cpu time spent up to now is 105.8 secs Computing kpt #: 237 total cpu time spent up to now is 106.0 secs Computing kpt #: 238 total cpu time spent up to now is 106.3 secs Computing kpt #: 239 total cpu time spent up to now is 106.5 secs Computing kpt #: 240 total cpu time spent up to now is 106.7 secs Computing kpt #: 241 total cpu time spent up to now is 107.0 secs Computing kpt #: 242 total cpu time spent up to now is 107.2 secs Computing kpt #: 243 total cpu time spent up to now is 107.5 secs Computing kpt #: 244 total cpu time spent up to now is 107.7 secs Computing kpt #: 245 total cpu time spent up to now is 108.0 secs Computing kpt #: 246 total cpu time spent up to now is 108.2 secs Computing kpt #: 247 total cpu time spent up to now is 108.5 secs Computing kpt #: 248 total cpu time spent up to now is 108.7 secs Computing kpt #: 249 total cpu time spent up to now is 109.0 secs Computing kpt #: 250 total cpu time spent up to now is 109.3 secs Computing kpt #: 251 total cpu time spent up to now is 109.6 secs Computing kpt #: 252 total cpu time spent up to now is 109.9 secs Computing kpt #: 253 total cpu time spent up to now is 110.2 secs Computing kpt #: 254 total cpu time spent up to now is 110.5 secs Computing kpt #: 255 total cpu time spent up to now is 110.9 secs Computing kpt #: 256 total cpu time spent up to now is 111.2 secs Computing kpt #: 257 total cpu time spent up to now is 111.4 secs Computing kpt #: 258 total cpu time spent up to now is 111.7 secs Computing kpt #: 259 total cpu time spent up to now is 112.1 secs Computing kpt #: 260 total cpu time spent up to now is 112.4 secs Computing kpt #: 261 total cpu time spent up to now is 112.7 secs Computing kpt #: 262 total cpu time spent up to now is 113.0 secs Computing kpt #: 263 total cpu time spent up to now is 113.3 secs Computing kpt #: 264 total cpu time spent up to now is 113.6 secs Computing kpt #: 265 total cpu time spent up to now is 113.9 secs Computing kpt #: 266 total cpu time spent up to now is 114.1 secs Computing kpt #: 267 total cpu time spent up to now is 114.3 secs Computing kpt #: 268 total cpu time spent up to now is 114.6 secs Computing kpt #: 269 total cpu time spent up to now is 114.9 secs Computing kpt #: 270 total cpu time spent up to now is 115.1 secs Computing kpt #: 271 total cpu time spent up to now is 115.4 secs Computing kpt #: 272 total cpu time spent up to now is 115.7 secs Computing kpt #: 273 total cpu time spent up to now is 116.0 secs Computing kpt #: 274 total cpu time spent up to now is 116.3 secs Computing kpt #: 275 total cpu time spent up to now is 116.6 secs Computing kpt #: 276 total cpu time spent up to now is 116.9 secs Computing kpt #: 277 total cpu time spent up to now is 117.3 secs Computing kpt #: 278 total cpu time spent up to now is 117.6 secs Computing kpt #: 279 total cpu time spent up to now is 117.9 secs Computing kpt #: 280 total cpu time spent up to now is 118.2 secs Computing kpt #: 281 total cpu time spent up to now is 118.4 secs Computing kpt #: 282 total cpu time spent up to now is 118.7 secs Computing kpt #: 283 total cpu time spent up to now is 119.0 secs Computing kpt #: 284 total cpu time spent up to now is 119.3 secs Computing kpt #: 285 total cpu time spent up to now is 119.5 secs Computing kpt #: 286 total cpu time spent up to now is 119.8 secs Computing kpt #: 287 total cpu time spent up to now is 120.0 secs Computing kpt #: 288 total cpu time spent up to now is 120.3 secs Computing kpt #: 289 total cpu time spent up to now is 120.6 secs Computing kpt #: 290 total cpu time spent up to now is 120.9 secs Computing kpt #: 291 total cpu time spent up to now is 121.2 secs Computing kpt #: 292 total cpu time spent up to now is 121.4 secs Computing kpt #: 293 total cpu time spent up to now is 121.9 secs Computing kpt #: 294 total cpu time spent up to now is 122.1 secs Computing kpt #: 295 total cpu time spent up to now is 122.5 secs Computing kpt #: 296 total cpu time spent up to now is 122.7 secs Computing kpt #: 297 total cpu time spent up to now is 123.0 secs Computing kpt #: 298 total cpu time spent up to now is 123.4 secs Computing kpt #: 299 total cpu time spent up to now is 123.8 secs Computing kpt #: 300 total cpu time spent up to now is 124.0 secs Computing kpt #: 301 total cpu time spent up to now is 124.3 secs Computing kpt #: 302 total cpu time spent up to now is 124.6 secs Computing kpt #: 303 total cpu time spent up to now is 124.8 secs Computing kpt #: 304 total cpu time spent up to now is 125.1 secs Computing kpt #: 305 total cpu time spent up to now is 125.4 secs Computing kpt #: 306 total cpu time spent up to now is 125.7 secs Computing kpt #: 307 total cpu time spent up to now is 126.0 secs Computing kpt #: 308 total cpu time spent up to now is 126.2 secs Computing kpt #: 309 total cpu time spent up to now is 126.5 secs Computing kpt #: 310 total cpu time spent up to now is 126.9 secs Computing kpt #: 311 total cpu time spent up to now is 127.2 secs Computing kpt #: 312 total cpu time spent up to now is 127.6 secs Computing kpt #: 313 total cpu time spent up to now is 128.0 secs Computing kpt #: 314 total cpu time spent up to now is 128.4 secs Computing kpt #: 315 total cpu time spent up to now is 128.7 secs Computing kpt #: 316 total cpu time spent up to now is 129.0 secs Computing kpt #: 317 total cpu time spent up to now is 129.3 secs Computing kpt #: 318 total cpu time spent up to now is 129.6 secs Computing kpt #: 319 total cpu time spent up to now is 130.0 secs Computing kpt #: 320 total cpu time spent up to now is 130.3 secs Computing kpt #: 321 total cpu time spent up to now is 130.6 secs Computing kpt #: 322 total cpu time spent up to now is 130.9 secs Computing kpt #: 323 total cpu time spent up to now is 131.2 secs Computing kpt #: 324 total cpu time spent up to now is 131.5 secs Computing kpt #: 325 total cpu time spent up to now is 131.8 secs Computing kpt #: 326 total cpu time spent up to now is 132.1 secs Computing kpt #: 327 total cpu time spent up to now is 132.4 secs Computing kpt #: 328 total cpu time spent up to now is 132.8 secs Computing kpt #: 329 total cpu time spent up to now is 133.1 secs Computing kpt #: 330 total cpu time spent up to now is 133.4 secs Computing kpt #: 331 total cpu time spent up to now is 133.8 secs Computing kpt #: 332 total cpu time spent up to now is 134.2 secs Computing kpt #: 333 total cpu time spent up to now is 134.5 secs Computing kpt #: 334 total cpu time spent up to now is 134.8 secs Computing kpt #: 335 total cpu time spent up to now is 135.1 secs Computing kpt #: 336 total cpu time spent up to now is 135.4 secs Computing kpt #: 337 total cpu time spent up to now is 135.7 secs Computing kpt #: 338 total cpu time spent up to now is 136.0 secs Computing kpt #: 339 total cpu time spent up to now is 136.3 secs Computing kpt #: 340 total cpu time spent up to now is 136.6 secs Computing kpt #: 341 total cpu time spent up to now is 136.9 secs Computing kpt #: 342 total cpu time spent up to now is 137.2 secs Computing kpt #: 343 total cpu time spent up to now is 137.5 secs Computing kpt #: 344 total cpu time spent up to now is 137.8 secs Computing kpt #: 345 total cpu time spent up to now is 138.1 secs Computing kpt #: 346 total cpu time spent up to now is 138.4 secs Computing kpt #: 347 total cpu time spent up to now is 138.7 secs Computing kpt #: 348 total cpu time spent up to now is 139.1 secs Computing kpt #: 349 total cpu time spent up to now is 139.4 secs Computing kpt #: 350 total cpu time spent up to now is 139.7 secs Computing kpt #: 351 total cpu time spent up to now is 140.1 secs Computing kpt #: 352 total cpu time spent up to now is 140.4 secs Computing kpt #: 353 total cpu time spent up to now is 140.7 secs Computing kpt #: 354 total cpu time spent up to now is 141.0 secs Computing kpt #: 355 total cpu time spent up to now is 141.3 secs Computing kpt #: 356 total cpu time spent up to now is 141.5 secs Computing kpt #: 357 total cpu time spent up to now is 141.8 secs Computing kpt #: 358 total cpu time spent up to now is 142.0 secs Computing kpt #: 359 total cpu time spent up to now is 142.3 secs Computing kpt #: 360 total cpu time spent up to now is 142.5 secs Computing kpt #: 361 total cpu time spent up to now is 142.8 secs Computing kpt #: 362 total cpu time spent up to now is 143.0 secs Computing kpt #: 363 total cpu time spent up to now is 143.3 secs Computing kpt #: 364 total cpu time spent up to now is 143.5 secs Computing kpt #: 365 total cpu time spent up to now is 143.8 secs Computing kpt #: 366 total cpu time spent up to now is 144.0 secs Computing kpt #: 367 total cpu time spent up to now is 144.3 secs Computing kpt #: 368 total cpu time spent up to now is 144.5 secs Computing kpt #: 369 total cpu time spent up to now is 144.8 secs Computing kpt #: 370 total cpu time spent up to now is 145.0 secs Computing kpt #: 371 total cpu time spent up to now is 145.3 secs Computing kpt #: 372 total cpu time spent up to now is 145.6 secs Computing kpt #: 373 total cpu time spent up to now is 146.1 secs Computing kpt #: 374 total cpu time spent up to now is 146.4 secs Computing kpt #: 375 total cpu time spent up to now is 146.6 secs Computing kpt #: 376 total cpu time spent up to now is 146.9 secs Computing kpt #: 377 total cpu time spent up to now is 147.2 secs Computing kpt #: 378 total cpu time spent up to now is 147.5 secs Computing kpt #: 379 total cpu time spent up to now is 147.7 secs Computing kpt #: 380 total cpu time spent up to now is 148.0 secs Computing kpt #: 381 total cpu time spent up to now is 148.3 secs Computing kpt #: 382 total cpu time spent up to now is 148.6 secs Computing kpt #: 383 total cpu time spent up to now is 148.9 secs Computing kpt #: 384 total cpu time spent up to now is 149.2 secs Computing kpt #: 385 total cpu time spent up to now is 149.4 secs Computing kpt #: 386 total cpu time spent up to now is 149.7 secs Computing kpt #: 387 total cpu time spent up to now is 150.0 secs Computing kpt #: 388 total cpu time spent up to now is 150.3 secs Computing kpt #: 389 total cpu time spent up to now is 150.5 secs Computing kpt #: 390 total cpu time spent up to now is 150.7 secs Computing kpt #: 391 total cpu time spent up to now is 151.0 secs Computing kpt #: 392 total cpu time spent up to now is 151.3 secs Computing kpt #: 393 total cpu time spent up to now is 151.6 secs Computing kpt #: 394 total cpu time spent up to now is 151.9 secs Computing kpt #: 395 total cpu time spent up to now is 152.2 secs Computing kpt #: 396 total cpu time spent up to now is 152.5 secs Computing kpt #: 397 total cpu time spent up to now is 152.8 secs Computing kpt #: 398 total cpu time spent up to now is 153.2 secs Computing kpt #: 399 total cpu time spent up to now is 153.5 secs Computing kpt #: 400 total cpu time spent up to now is 153.8 secs Computing kpt #: 401 total cpu time spent up to now is 154.1 secs Computing kpt #: 402 total cpu time spent up to now is 154.4 secs Computing kpt #: 403 total cpu time spent up to now is 154.7 secs Computing kpt #: 404 total cpu time spent up to now is 154.9 secs Computing kpt #: 405 total cpu time spent up to now is 155.2 secs Computing kpt #: 406 total cpu time spent up to now is 155.5 secs Computing kpt #: 407 total cpu time spent up to now is 155.7 secs Computing kpt #: 408 total cpu time spent up to now is 156.0 secs Computing kpt #: 409 total cpu time spent up to now is 156.2 secs Computing kpt #: 410 total cpu time spent up to now is 156.5 secs Computing kpt #: 411 total cpu time spent up to now is 156.8 secs Computing kpt #: 412 total cpu time spent up to now is 157.0 secs Computing kpt #: 413 total cpu time spent up to now is 157.3 secs Computing kpt #: 414 total cpu time spent up to now is 157.6 secs Computing kpt #: 415 total cpu time spent up to now is 157.8 secs Computing kpt #: 416 total cpu time spent up to now is 158.1 secs Computing kpt #: 417 total cpu time spent up to now is 158.4 secs Computing kpt #: 418 total cpu time spent up to now is 158.6 secs Computing kpt #: 419 total cpu time spent up to now is 158.9 secs Computing kpt #: 420 total cpu time spent up to now is 159.1 secs Computing kpt #: 421 total cpu time spent up to now is 159.4 secs Computing kpt #: 422 total cpu time spent up to now is 159.6 secs Computing kpt #: 423 total cpu time spent up to now is 159.9 secs Computing kpt #: 424 total cpu time spent up to now is 160.1 secs Computing kpt #: 425 total cpu time spent up to now is 160.4 secs Computing kpt #: 426 total cpu time spent up to now is 160.8 secs Computing kpt #: 427 total cpu time spent up to now is 161.0 secs Computing kpt #: 428 total cpu time spent up to now is 161.3 secs Computing kpt #: 429 total cpu time spent up to now is 161.6 secs Computing kpt #: 430 total cpu time spent up to now is 161.9 secs Computing kpt #: 431 total cpu time spent up to now is 162.2 secs Computing kpt #: 432 total cpu time spent up to now is 162.5 secs Computing kpt #: 433 total cpu time spent up to now is 162.8 secs Computing kpt #: 434 total cpu time spent up to now is 163.2 secs Computing kpt #: 435 total cpu time spent up to now is 163.7 secs Computing kpt #: 436 total cpu time spent up to now is 164.0 secs Computing kpt #: 437 total cpu time spent up to now is 164.5 secs Computing kpt #: 438 total cpu time spent up to now is 164.8 secs Computing kpt #: 439 total cpu time spent up to now is 165.2 secs Computing kpt #: 440 total cpu time spent up to now is 165.5 secs Computing kpt #: 441 total cpu time spent up to now is 165.8 secs Computing kpt #: 442 total cpu time spent up to now is 166.1 secs Computing kpt #: 443 total cpu time spent up to now is 166.3 secs Computing kpt #: 444 total cpu time spent up to now is 166.6 secs Computing kpt #: 445 total cpu time spent up to now is 166.9 secs Computing kpt #: 446 total cpu time spent up to now is 167.2 secs Computing kpt #: 447 total cpu time spent up to now is 167.4 secs Computing kpt #: 448 total cpu time spent up to now is 167.7 secs Computing kpt #: 449 total cpu time spent up to now is 168.0 secs Computing kpt #: 450 total cpu time spent up to now is 168.3 secs Computing kpt #: 451 total cpu time spent up to now is 168.5 secs Computing kpt #: 452 total cpu time spent up to now is 168.8 secs Computing kpt #: 453 total cpu time spent up to now is 169.0 secs Computing kpt #: 454 total cpu time spent up to now is 169.3 secs Computing kpt #: 455 total cpu time spent up to now is 169.6 secs Computing kpt #: 456 total cpu time spent up to now is 169.8 secs Computing kpt #: 457 total cpu time spent up to now is 170.1 secs Computing kpt #: 458 total cpu time spent up to now is 170.4 secs Computing kpt #: 459 total cpu time spent up to now is 170.7 secs Computing kpt #: 460 total cpu time spent up to now is 171.0 secs Computing kpt #: 461 total cpu time spent up to now is 171.2 secs ethr = 7.14E-11, avg # of iterations = 29.2 total cpu time spent up to now is 171.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 701 PWs) bands (ev): 0.6709 0.6709 10.3748 10.3748 10.3748 10.3748 11.4565 11.4565 11.9603 11.9603 11.9603 11.9603 14.8793 14.8793 15.1271 15.1271 15.1271 15.1271 20.7789 20.7789 27.7923 27.7923 k = 0.0071-0.0041 0.0058 ( 701 PWs) bands (ev): 0.6724 0.6724 10.3739 10.3739 10.3745 10.3745 11.4561 11.4561 11.9533 11.9533 11.9605 11.9605 14.8830 14.8830 15.1284 15.1284 15.1308 15.1308 20.7832 20.7832 27.7937 27.7937 k = 0.0143-0.0082 0.0117 ( 701 PWs) bands (ev): 0.6769 0.6769 10.3710 10.3710 10.3735 10.3735 11.4547 11.4547 11.9326 11.9326 11.9609 11.9609 14.8936 14.8936 15.1321 15.1321 15.1419 15.1419 20.7959 20.7959 27.7978 27.7978 k = 0.0214-0.0124 0.0175 ( 681 PWs) bands (ev): 0.6843 0.6843 10.3661 10.3661 10.3718 10.3718 11.4524 11.4524 11.8990 11.8990 11.9617 11.9617 14.9100 14.9100 15.1385 15.1385 15.1617 15.1617 20.8173 20.8173 27.8045 27.8045 k = 0.0286-0.0165 0.0233 ( 689 PWs) bands (ev): 0.6946 0.6946 10.3591 10.3591 10.3694 10.3694 11.4493 11.4493 11.8537 11.8537 11.9628 11.9628 14.9295 14.9295 15.1470 15.1470 15.1900 15.1900 20.8470 20.8470 27.8139 27.8139 k = 0.0357-0.0206 0.0292 ( 689 PWs) bands (ev): 0.7079 0.7079 10.3498 10.3498 10.3664 10.3664 11.4453 11.4453 11.7983 11.7983 11.9642 11.9642 14.9507 14.9507 15.1579 15.1579 15.2281 15.2281 20.8850 20.8850 27.8260 27.8260 k = 0.0429-0.0247 0.0350 ( 689 PWs) bands (ev): 0.7241 0.7241 10.3378 10.3378 10.3626 10.3626 11.4406 11.4406 11.7345 11.7345 11.9660 11.9660 14.9720 14.9720 15.1710 15.1710 15.2758 15.2758 20.9313 20.9313 27.8406 27.8406 k = 0.0500-0.0289 0.0408 ( 689 PWs) bands (ev): 0.7431 0.7431 10.3229 10.3229 10.3582 10.3582 11.4351 11.4351 11.6643 11.6643 11.9682 11.9682 14.9927 14.9927 15.1862 15.1862 15.3324 15.3324 20.9857 20.9857 27.8577 27.8577 k = 0.0571-0.0330 0.0467 ( 689 PWs) bands (ev): 0.7651 0.7651 10.3046 10.3046 10.3530 10.3530 11.4291 11.4291 11.5896 11.5896 11.9707 11.9707 15.0126 15.0126 15.2034 15.2034 15.3964 15.3964 21.0480 21.0480 27.8772 27.8772 k = 0.0643-0.0371 0.0525 ( 689 PWs) bands (ev): 0.7898 0.7898 10.2823 10.2823 10.3470 10.3470 11.4226 11.4226 11.5123 11.5123 11.9738 11.9738 15.0320 15.0320 15.2225 15.2225 15.4663 15.4663 21.1181 21.1181 27.8990 27.8990 k = 0.0714-0.0412 0.0583 ( 689 PWs) bands (ev): 0.8173 0.8173 10.2554 10.2554 10.3404 10.3404 11.4156 11.4156 11.4345 11.4345 11.9772 11.9772 15.0510 15.0510 15.2433 15.2433 15.5407 15.5407 21.1957 21.1957 27.9231 27.9231 k = 0.0786-0.0454 0.0642 ( 693 PWs) bands (ev): 0.8476 0.8476 10.2233 10.2233 10.3329 10.3329 11.3579 11.3579 11.4083 11.4083 11.9812 11.9812 15.0697 15.0697 15.2655 15.2655 15.6181 15.6181 21.2805 21.2805 27.9493 27.9493 k = 0.0857-0.0495 0.0700 ( 693 PWs) bands (ev): 0.8805 0.8805 10.1850 10.1850 10.3246 10.3246 11.2843 11.2843 11.4008 11.4008 11.9857 11.9857 15.0884 15.0884 15.2891 15.2891 15.6977 15.6977 21.3722 21.3722 27.9775 27.9775 k = 0.0929-0.0536 0.0758 ( 693 PWs) bands (ev): 0.9161 0.9161 10.1401 10.1401 10.3155 10.3155 11.2155 11.2155 11.3933 11.3933 11.9907 11.9907 15.1071 15.1071 15.3139 15.3139 15.7784 15.7784 21.4704 21.4704 28.0076 28.0076 k = 0.1000-0.0577 0.0816 ( 685 PWs) bands (ev): 0.9542 0.9542 10.0880 10.0880 10.3055 10.3055 11.1527 11.1527 11.3858 11.3858 11.9963 11.9963 15.1259 15.1259 15.3398 15.3398 15.8595 15.8595 21.5748 21.5748 28.0395 28.0395 k = 0.1071-0.0619 0.0875 ( 681 PWs) bands (ev): 0.9948 0.9948 10.0286 10.0286 10.2947 10.2947 11.0967 11.0967 11.3786 11.3786 12.0025 12.0025 15.1443 15.1443 15.3661 15.3661 15.9405 15.9405 21.6848 21.6848 28.0730 28.0730 k = 0.1143-0.0660 0.0933 ( 681 PWs) bands (ev): 1.0378 1.0378 9.9621 9.9621 10.2830 10.2830 11.0482 11.0482 11.3717 11.3717 12.0093 12.0093 15.1624 15.1624 15.3930 15.3930 16.0209 16.0209 21.7999 21.7999 28.1080 28.1080 k = 0.1214-0.0701 0.0991 ( 681 PWs) bands (ev): 1.0831 1.0831 9.8890 9.8890 10.2703 10.2703 11.0072 11.0072 11.3654 11.3654 12.0167 12.0167 15.1800 15.1800 15.4201 15.4201 16.1005 16.1005 21.9195 21.9195 28.1443 28.1443 k = 0.1286-0.0742 0.1050 ( 681 PWs) bands (ev): 1.1307 1.1307 9.8102 9.8102 10.2567 10.2567 10.9733 10.9733 11.3597 11.3597 12.0248 12.0248 15.1971 15.1971 15.4473 15.4473 16.1788 16.1788 22.0431 22.0431 28.1819 28.1819 k = 0.1357-0.0784 0.1108 ( 681 PWs) bands (ev): 1.1803 1.1803 9.7268 9.7268 10.2421 10.2421 10.9461 10.9461 11.3548 11.3548 12.0335 12.0335 15.2134 15.2134 15.4742 15.4742 16.2558 16.2558 22.1699 22.1699 28.2205 28.2205 k = 0.1429-0.0825 0.1166 ( 677 PWs) bands (ev): 1.2320 1.2320 9.6399 9.6399 10.2265 10.2265 10.9249 10.9249 11.3508 11.3508 12.0429 12.0429 15.2288 15.2288 15.5007 15.5007 16.3313 16.3313 22.2992 22.2992 28.2601 28.2601 k = 0.1500-0.0866 0.1225 ( 681 PWs) bands (ev): 1.2856 1.2856 9.5506 9.5506 10.2100 10.2100 10.9091 10.9091 11.3480 11.3480 12.0529 12.0529 15.2429 15.2429 15.5264 15.5264 16.4051 16.4051 22.4300 22.4300 28.3004 28.3004 k = 0.1571-0.0907 0.1283 ( 681 PWs) bands (ev): 1.3409 1.3409 9.4601 9.4601 10.1924 10.1924 10.8980 10.8980 11.3463 11.3463 12.0635 12.0635 15.2557 15.2557 15.5512 15.5512 16.4774 16.4774 22.5615 22.5615 28.3415 28.3415 k = 0.1643-0.0949 0.1341 ( 681 PWs) bands (ev): 1.3978 1.3978 9.3691 9.3691 10.1739 10.1739 10.8911 10.8911 11.3460 11.3460 12.0748 12.0748 15.2669 15.2669 15.5748 15.5748 16.5481 16.5481 22.6928 22.6928 28.3830 28.3830 k = 0.1714-0.0990 0.1400 ( 681 PWs) bands (ev): 1.4562 1.4562 9.2787 9.2787 10.1544 10.1544 10.8879 10.8879 11.3472 11.3472 12.0868 12.0868 15.2764 15.2764 15.5969 15.5969 16.6170 16.6170 22.8226 22.8226 28.4250 28.4250 k = 0.1786-0.1031 0.1458 ( 681 PWs) bands (ev): 1.5159 1.5159 9.1895 9.1895 10.1340 10.1340 10.8882 10.8882 11.3499 11.3499 12.0994 12.0994 15.2839 15.2839 15.6174 15.6174 16.6843 16.6843 22.9496 22.9496 28.4672 28.4672 k = 0.1857-0.1072 0.1516 ( 681 PWs) bands (ev): 1.5767 1.5767 9.1022 9.1022 10.1127 10.1127 10.8916 10.8916 11.3542 11.3542 12.1125 12.1125 15.2893 15.2893 15.6360 15.6360 16.7500 16.7500 23.0723 23.0723 28.5097 28.5097 k = 0.1929-0.1113 0.1575 ( 681 PWs) bands (ev): 1.6385 1.6385 9.0174 9.0174 10.0905 10.0905 10.8978 10.8978 11.3603 11.3603 12.1263 12.1263 15.2924 15.2924 15.6524 15.6524 16.8139 16.8139 23.1889 23.1889 28.3522 28.3522 k = 0.2000-0.1155 0.1633 ( 681 PWs) bands (ev): 1.7010 1.7010 8.9356 8.9356 10.0675 10.0675 10.9067 10.9067 11.3682 11.3682 12.1406 12.1406 15.2930 15.2930 15.6666 15.6666 16.8763 16.8763 23.2973 23.2973 28.0924 28.0924 k = 0.2071-0.1196 0.1691 ( 681 PWs) bands (ev): 1.7640 1.7640 8.8573 8.8573 10.0438 10.0438 10.9182 10.9182 11.3779 11.3779 12.1556 12.1556 15.2909 15.2909 15.6782 15.6782 16.9369 16.9369 23.3949 23.3949 27.8400 27.8400 k = 0.2143-0.1237 0.1750 ( 681 PWs) bands (ev): 1.8274 1.8274 8.7830 8.7830 10.0193 10.0193 10.9321 10.9321 11.3895 11.3895 12.1710 12.1710 15.2860 15.2860 15.6871 15.6871 16.9960 16.9960 23.4786 23.4786 27.5984 27.5984 k = 0.2214-0.1278 0.1808 ( 685 PWs) bands (ev): 1.8908 1.8908 8.7130 8.7130 9.9943 9.9943 10.9483 10.9483 11.4030 11.4030 12.1869 12.1869 15.2782 15.2782 15.6931 15.6931 17.0533 17.0533 23.5449 23.5449 27.3715 27.3715 k = 0.2286-0.1320 0.1866 ( 681 PWs) bands (ev): 1.9540 1.9540 8.6479 8.6479 9.9686 9.9686 10.9668 10.9668 11.4185 11.4185 12.2034 12.2034 15.2673 15.2673 15.6960 15.6960 17.1090 17.1090 23.5898 23.5898 27.1638 27.1638 k = 0.2357-0.1361 0.1925 ( 681 PWs) bands (ev): 2.0169 2.0169 8.5879 8.5879 9.9425 9.9425 10.9875 10.9875 11.4360 11.4360 12.2203 12.2203 15.2533 15.2533 15.6958 15.6958 17.1630 17.1630 23.6087 23.6087 26.9798 26.9798 k = 0.2429-0.1402 0.1983 ( 681 PWs) bands (ev): 2.0790 2.0790 8.5334 8.5334 9.9160 9.9160 11.0104 11.0104 11.4554 11.4554 12.2376 12.2376 15.2359 15.2359 15.6922 15.6922 17.2152 17.2152 23.5977 23.5977 26.8237 26.8237 k = 0.2500-0.1443 0.2041 ( 681 PWs) bands (ev): 2.1402 2.1402 8.4847 8.4847 9.8892 9.8892 11.0354 11.0354 11.4768 11.4768 12.2554 12.2554 15.2152 15.2152 15.6852 15.6852 17.2655 17.2655 23.5535 23.5535 26.6990 26.6990 k = 0.2571-0.1485 0.2100 ( 681 PWs) bands (ev): 2.2002 2.2002 8.4421 8.4421 9.8622 9.8622 11.0625 11.0625 11.5002 11.5002 12.2735 12.2735 15.1912 15.1912 15.6747 15.6747 17.3138 17.3138 23.4748 23.4748 26.6071 26.6071 k = 0.2643-0.1526 0.2158 ( 681 PWs) bands (ev): 2.2587 2.2587 8.4060 8.4060 9.8350 9.8350 11.0916 11.0916 11.5254 11.5254 12.2921 12.2921 15.1637 15.1637 15.6607 15.6607 17.3600 17.3600 23.3627 23.3627 26.5471 26.5471 k = 0.2714-0.1567 0.2216 ( 681 PWs) bands (ev): 2.3155 2.3155 8.3766 8.3766 9.8077 9.8077 11.1229 11.1229 11.5526 11.5526 12.3110 12.3110 15.1327 15.1327 15.6430 15.6430 17.4040 17.4040 23.2203 23.2203 26.5160 26.5160 k = 0.2786-0.1608 0.2275 ( 689 PWs) bands (ev): 2.3704 2.3704 8.3540 8.3540 9.7805 9.7805 11.1561 11.1561 11.5816 11.5816 12.3303 12.3303 15.0984 15.0984 15.6216 15.6216 17.4454 17.4454 23.0518 23.0518 26.5094 26.5094 k = 0.2857-0.1650 0.2333 ( 697 PWs) bands (ev): 2.4230 2.4230 8.3385 8.3385 9.7533 9.7533 11.1914 11.1914 11.6125 11.6125 12.3499 12.3499 15.0604 15.0604 15.5965 15.5965 17.4842 17.4842 22.8633 22.8633 26.5223 26.5223 k = 0.2929-0.1691 0.2391 ( 693 PWs) bands (ev): 2.4732 2.4732 8.3304 8.3304 9.7263 9.7263 11.2288 11.2288 11.6451 11.6451 12.3699 12.3699 15.0192 15.0192 15.5678 15.5678 17.5202 17.5202 22.6595 22.6595 26.5503 26.5503 k = 0.3000-0.1732 0.2449 ( 689 PWs) bands (ev): 2.5209 2.5209 8.3296 8.3296 9.6996 9.6996 11.2681 11.2681 11.6793 11.6793 12.3902 12.3902 14.9748 14.9748 15.5356 15.5356 17.5528 17.5528 22.4447 22.4447 26.5889 26.5889 k = 0.3071-0.1773 0.2508 ( 689 PWs) bands (ev): 2.5658 2.5658 8.3363 8.3363 9.6732 9.6732 11.3093 11.3093 11.7152 11.7152 12.4110 12.4110 14.9270 14.9270 15.4998 15.4998 17.5817 17.5817 22.2231 22.2231 26.6348 26.6348 k = 0.3143-0.1815 0.2566 ( 693 PWs) bands (ev): 2.6078 2.6078 8.3505 8.3505 9.6472 9.6472 11.3525 11.3525 11.7525 11.7525 12.4321 12.4321 14.8760 14.8760 15.4605 15.4605 17.6064 17.6064 21.9978 21.9978 26.6852 26.6852 k = 0.3214-0.1856 0.2624 ( 693 PWs) bands (ev): 2.6468 2.6468 8.3720 8.3720 9.6216 9.6216 11.3977 11.3977 11.7912 11.7912 12.4538 12.4538 14.8220 14.8220 15.4179 15.4179 17.6264 17.6264 21.7718 21.7718 26.7381 26.7381 k = 0.3286-0.1897 0.2683 ( 693 PWs) bands (ev): 2.6827 2.6827 8.4009 8.4009 9.5966 9.5966 11.4447 11.4447 11.8311 11.8311 12.4760 12.4760 14.7650 14.7650 15.3719 15.3719 17.6410 17.6410 21.5477 21.5477 26.7918 26.7918 k = 0.3357-0.1938 0.2741 ( 693 PWs) bands (ev): 2.7157 2.7157 8.4370 8.4370 9.5721 9.5721 11.4936 11.4936 11.8720 11.8720 12.4988 12.4988 14.7053 14.7053 15.3228 15.3228 17.6494 17.6494 21.3277 21.3277 26.8451 26.8451 k = 0.3429-0.1979 0.2799 ( 692 PWs) bands (ev): 2.7456 2.7456 8.4800 8.4800 9.5483 9.5483 11.5444 11.5444 11.9138 11.9138 12.5224 12.5224 14.6428 14.6428 15.2707 15.2707 17.6508 17.6508 21.1140 21.1140 26.8970 26.8970 k = 0.3500-0.2021 0.2858 ( 692 PWs) bands (ev): 2.7725 2.7725 8.5296 8.5296 9.5252 9.5252 11.5969 11.5969 11.9561 11.9561 12.5469 12.5469 14.5779 14.5779 15.2157 15.2157 17.6442 17.6442 20.9085 20.9085 26.9469 26.9469 k = 0.3571-0.2062 0.2916 ( 692 PWs) bands (ev): 2.7965 2.7965 8.5855 8.5855 9.5028 9.5028 11.6512 11.6512 11.9987 11.9987 12.5726 12.5726 14.5105 14.5105 15.1580 15.1580 17.6285 17.6285 20.7133 20.7133 26.9943 26.9943 k = 0.3643-0.2103 0.2974 ( 684 PWs) bands (ev): 2.8177 2.8177 8.6473 8.6473 9.4812 9.4812 11.7072 11.7072 12.0413 12.0413 12.5997 12.5997 14.4411 14.4411 15.0978 15.0978 17.6028 17.6028 20.5302 20.5302 27.0388 27.0388 k = 0.3714-0.2144 0.3033 ( 684 PWs) bands (ev): 2.8363 2.8363 8.7144 8.7144 9.4604 9.4604 11.7648 11.7648 12.0834 12.0834 12.6284 12.6284 14.3697 14.3697 15.0352 15.0352 17.5660 17.5660 20.3609 20.3609 27.0802 27.0802 k = 0.3786-0.2186 0.3091 ( 684 PWs) bands (ev): 2.8524 2.8524 8.7862 8.7862 9.4406 9.4406 11.8240 11.8240 12.1247 12.1247 12.6591 12.6591 14.2964 14.2964 14.9703 14.9703 17.5175 17.5175 20.2068 20.2068 27.1184 27.1184 k = 0.3857-0.2227 0.3149 ( 684 PWs) bands (ev): 2.8662 2.8662 8.8622 8.8622 9.4216 9.4216 11.8847 11.8847 12.1647 12.1647 12.6921 12.6921 14.2215 14.2215 14.9034 14.9034 17.4570 17.4570 20.0689 20.0689 27.1534 27.1534 k = 0.3929-0.2268 0.3208 ( 684 PWs) bands (ev): 2.8779 2.8779 8.9416 8.9416 9.4037 9.4037 11.9468 11.9468 12.2030 12.2030 12.7278 12.7278 14.1452 14.1452 14.8348 14.8348 17.3847 17.3847 19.9478 19.9478 27.1853 27.1853 k = 0.4000-0.2309 0.3266 ( 684 PWs) bands (ev): 2.8877 2.8877 9.0236 9.0236 9.3867 9.3867 12.0101 12.0101 12.2391 12.2391 12.7664 12.7664 14.0678 14.0678 14.7645 14.7645 17.3014 17.3014 19.8433 19.8433 27.2140 27.2140 k = 0.4071-0.2351 0.3324 ( 684 PWs) bands (ev): 2.8959 2.8959 9.1074 9.1074 9.3707 9.3707 12.0747 12.0747 12.2727 12.2727 12.8082 12.8082 13.9895 13.9895 14.6928 14.6928 17.2086 17.2086 19.7548 19.7548 27.2397 27.2397 k = 0.4143-0.2392 0.3383 ( 692 PWs) bands (ev): 2.9025 2.9025 9.1921 9.1921 9.3559 9.3559 12.1403 12.1403 12.3035 12.3035 12.8533 12.8533 13.9103 13.9103 14.6199 14.6199 17.1083 17.1083 19.6810 19.6810 27.2625 27.2625 k = 0.4214-0.2433 0.3441 ( 684 PWs) bands (ev): 2.9078 2.9078 9.2768 9.2768 9.3421 9.3421 12.2068 12.2068 12.3314 12.3314 12.9017 12.9017 13.8310 13.8310 14.5462 14.5462 17.0029 17.0029 19.6203 19.6203 27.2828 27.2828 k = 0.4286-0.2474 0.3499 ( 684 PWs) bands (ev): 2.9120 2.9120 9.3294 9.3294 9.3601 9.3601 12.2741 12.2741 12.3563 12.3563 12.9532 12.9532 13.7514 13.7514 14.4718 14.4718 16.8951 16.8951 19.5712 19.5712 27.3005 27.3005 k = 0.4357-0.2516 0.3558 ( 684 PWs) bands (ev): 2.9152 2.9152 9.3179 9.3179 9.4411 9.4411 12.3420 12.3420 12.3782 12.3782 13.0077 13.0077 13.6720 13.6720 14.3971 14.3971 16.7875 16.7875 19.5318 19.5318 27.3158 27.3158 k = 0.4429-0.2557 0.3616 ( 684 PWs) bands (ev): 2.9176 2.9176 9.3075 9.3075 9.5186 9.5186 12.3974 12.3974 12.4103 12.4103 13.0646 13.0646 13.5930 13.5930 14.3223 14.3223 16.6828 16.6828 19.5006 19.5006 27.3290 27.3290 k = 0.4500-0.2598 0.3674 ( 684 PWs) bands (ev): 2.9194 2.9194 9.2983 9.2983 9.5912 9.5912 12.4138 12.4138 12.4789 12.4789 13.1235 13.1235 13.5148 13.5148 14.2479 14.2479 16.5835 16.5835 19.4761 19.4761 27.3402 27.3402 k = 0.4571-0.2639 0.3733 ( 692 PWs) bands (ev): 2.9207 2.9207 9.2903 9.2903 9.6576 9.6576 12.4277 12.4277 12.5474 12.5474 13.1838 13.1838 13.4375 13.4375 14.1745 14.1745 16.4920 16.4920 19.4572 19.4572 27.3492 27.3492 k = 0.4643-0.2681 0.3791 ( 692 PWs) bands (ev): 2.9216 2.9216 9.2835 9.2835 9.7166 9.7166 12.4392 12.4392 12.6158 12.6158 13.2444 13.2444 13.3617 13.3617 14.1029 14.1029 16.4105 16.4105 19.4427 19.4427 27.3568 27.3568 k = 0.4714-0.2722 0.3849 ( 692 PWs) bands (ev): 2.9221 2.9221 9.2779 9.2779 9.7670 9.7670 12.4484 12.4484 12.6835 12.6835 13.2877 13.2877 13.3042 13.3042 14.0343 14.0343 16.3409 16.3409 19.4320 19.4320 27.3629 27.3629 k = 0.4786-0.2763 0.3908 ( 692 PWs) bands (ev): 2.9225 2.9225 9.2736 9.2736 9.8075 9.8075 12.4554 12.4554 12.7499 12.7499 13.2163 13.2163 13.3607 13.3607 13.9709 13.9709 16.2849 16.2849 19.4242 19.4242 27.3675 27.3675 k = 0.4857-0.2804 0.3966 ( 692 PWs) bands (ev): 2.9227 2.9227 9.2705 9.2705 9.8373 9.8373 12.4604 12.4604 12.8133 12.8133 13.1494 13.1494 13.4103 13.4103 13.9166 13.9166 16.2439 16.2439 19.4190 19.4190 27.3707 27.3707 k = 0.4929-0.2846 0.4024 ( 692 PWs) bands (ev): 2.9228 2.9228 9.2686 9.2686 9.8554 9.8554 12.4634 12.4634 12.8679 12.8679 13.0927 13.0927 13.4463 13.4463 13.8777 13.8777 16.2188 16.2188 19.4160 19.4160 27.3726 27.3726 k = 0.5000-0.2887 0.4082 ( 692 PWs) bands (ev): 2.9229 2.9229 9.2680 9.2680 9.8615 9.8615 12.4644 12.4644 12.8936 12.8936 13.0662 13.0662 13.4598 13.4598 13.8632 13.8632 16.2104 16.2104 19.4150 19.4150 27.3732 27.3732 k = 0.5000-0.2887 0.4082 ( 692 PWs) bands (ev): 2.9229 2.9229 9.2680 9.2680 9.8615 9.8615 12.4644 12.4644 12.8936 12.8936 13.0662 13.0662 13.4598 13.4598 13.8632 13.8632 16.2104 16.2104 19.4150 19.4150 27.3732 27.3732 k = 0.5000-0.2804 0.4141 ( 692 PWs) bands (ev): 2.9239 2.9239 9.2676 9.2676 9.8603 9.8603 12.4408 12.4408 12.8944 12.8944 13.0810 13.0810 13.4622 13.4622 13.8686 13.8686 16.2099 16.2099 19.4219 19.4219 27.3719 27.3719 k = 0.5000-0.2722 0.4199 ( 692 PWs) bands (ev): 2.9271 2.9271 9.2665 9.2665 9.8567 9.8567 12.3768 12.3768 12.8967 12.8967 13.1184 13.1184 13.4690 13.4690 13.8847 13.8847 16.2082 16.2082 19.4423 19.4423 27.3678 27.3678 k = 0.5000-0.2639 0.4257 ( 692 PWs) bands (ev): 2.9324 2.9324 9.2646 9.2646 9.8507 9.8507 12.2854 12.2854 12.9005 12.9005 13.1659 13.1659 13.4803 13.4803 13.9116 13.9116 16.2055 16.2055 19.4763 19.4763 27.3611 27.3611 k = 0.5000-0.2557 0.4316 ( 692 PWs) bands (ev): 2.9398 2.9398 9.2621 9.2621 9.8423 9.8423 12.1766 12.1766 12.9058 12.9058 13.2139 13.2139 13.4955 13.4955 13.9491 13.9491 16.2018 16.2018 19.5237 19.5237 27.3518 27.3518 k = 0.5000-0.2474 0.4374 ( 692 PWs) bands (ev): 2.9492 2.9492 9.2589 9.2589 9.8317 9.8317 12.0569 12.0569 12.9124 12.9124 13.2578 13.2578 13.5140 13.5140 13.9965 13.9965 16.1969 16.1969 19.5842 19.5842 27.3400 27.3400 k = 0.5000-0.2392 0.4432 ( 692 PWs) bands (ev): 2.9607 2.9607 9.2550 9.2550 9.8190 9.8190 11.9300 11.9300 12.9200 12.9200 13.2962 13.2962 13.5348 13.5348 14.0522 14.0522 16.1910 16.1910 19.6576 19.6576 27.3257 27.3257 k = 0.5000-0.2309 0.4491 ( 696 PWs) bands (ev): 2.9741 2.9741 9.2506 9.2506 9.8041 9.8041 11.7985 11.7985 12.9287 12.9287 13.3299 13.3299 13.5571 13.5571 14.1142 14.1142 16.1841 16.1841 19.7435 19.7435 27.3090 27.3090 k = 0.5000-0.2227 0.4549 ( 690 PWs) bands (ev): 2.9894 2.9894 9.2456 9.2456 9.7874 9.7874 11.6642 11.6642 12.9381 12.9381 13.3600 13.3600 13.5805 13.5805 14.1805 14.1805 16.1762 16.1762 19.8415 19.8415 27.2903 27.2903 k = 0.5000-0.2144 0.4607 ( 690 PWs) bands (ev): 3.0066 3.0066 9.2401 9.2401 9.7688 9.7688 11.5283 11.5283 12.9480 12.9480 13.3878 13.3878 13.6045 13.6045 14.2490 14.2490 16.1672 16.1672 19.9510 19.9510 27.2694 27.2694 k = 0.5000-0.2062 0.4666 ( 692 PWs) bands (ev): 3.0255 3.0255 9.2342 9.2342 9.7485 9.7485 11.3918 11.3918 12.9584 12.9584 13.4142 13.4142 13.6292 13.6292 14.3183 14.3183 16.1573 16.1573 20.0715 20.0715 27.2466 27.2466 k = 0.5000-0.1979 0.4724 ( 690 PWs) bands (ev): 3.0460 3.0460 9.2280 9.2280 9.7267 9.7267 11.2556 11.2556 12.9689 12.9689 13.4399 13.4399 13.6545 13.6545 14.3871 14.3871 16.1463 16.1463 20.2023 20.2023 27.2221 27.2221 k = 0.5000-0.1897 0.4782 ( 690 PWs) bands (ev): 3.0680 3.0680 9.2214 9.2214 9.7034 9.7034 11.1205 11.1205 12.9794 12.9794 13.4653 13.4653 13.6804 13.6804 14.4545 14.4545 16.1345 16.1345 20.3429 20.3429 27.1962 27.1962 k = 0.5000-0.1815 0.4841 ( 690 PWs) bands (ev): 3.0915 3.0915 9.2145 9.2145 9.6787 9.6787 10.9873 10.9873 12.9897 12.9897 13.4907 13.4907 13.7071 13.7071 14.5201 14.5201 16.1217 16.1217 20.4924 20.4924 27.1691 27.1691 k = 0.5000-0.1732 0.4899 ( 690 PWs) bands (ev): 3.1162 3.1162 9.2074 9.2074 9.6528 9.6528 10.8566 10.8566 12.9998 12.9998 13.5162 13.5162 13.7345 13.7345 14.5833 14.5833 16.1081 16.1081 20.6502 20.6502 27.1409 27.1409 k = 0.5000-0.1650 0.4957 ( 694 PWs) bands (ev): 3.1421 3.1421 9.2001 9.2001 9.6256 9.6256 10.7290 10.7290 13.0095 13.0095 13.5418 13.5418 13.7624 13.7624 14.6442 14.6442 16.0936 16.0936 20.8154 20.8154 27.1118 27.1118 k = 0.5000-0.1567 0.5016 ( 694 PWs) bands (ev): 3.1690 3.1690 9.1925 9.1925 9.5974 9.5974 10.6054 10.6054 13.0188 13.0188 13.5675 13.5675 13.7908 13.7908 14.7024 14.7024 16.0783 16.0783 20.9871 20.9871 27.0823 27.0823 k = 0.5000-0.1485 0.5074 ( 686 PWs) bands (ev): 3.1966 3.1966 9.1848 9.1848 9.5681 9.5681 10.4862 10.4862 13.0275 13.0275 13.5933 13.5933 13.8195 13.8195 14.7581 14.7581 16.0622 16.0622 21.1646 21.1646 27.0528 27.0528 k = 0.5000-0.1402 0.5132 ( 686 PWs) bands (ev): 3.2249 3.2249 9.1767 9.1767 9.5377 9.5377 10.3723 10.3723 13.0357 13.0357 13.6189 13.6189 13.8483 13.8483 14.8113 14.8113 16.0454 16.0454 21.3468 21.3468 27.0230 27.0230 k = 0.5000-0.1320 0.5191 ( 690 PWs) bands (ev): 3.2535 3.2535 9.1682 9.1682 9.5063 9.5063 10.2643 10.2643 13.0433 13.0433 13.6441 13.6441 13.8770 13.8770 14.8620 14.8620 16.0279 16.0279 21.5328 21.5328 26.9935 26.9935 k = 0.5000-0.1237 0.5249 ( 690 PWs) bands (ev): 3.2824 3.2824 9.1591 9.1591 9.4741 9.4741 10.1631 10.1631 13.0503 13.0503 13.6691 13.6691 13.9054 13.9054 14.9104 14.9104 16.0098 16.0098 21.7216 21.7216 26.9645 26.9645 k = 0.5000-0.1155 0.5307 ( 690 PWs) bands (ev): 3.3112 3.3112 9.1490 9.1490 9.4412 9.4412 10.0692 10.0692 13.0567 13.0567 13.6935 13.6935 13.9333 13.9333 14.9565 14.9565 15.9912 15.9912 21.9120 21.9120 26.9362 26.9362 k = 0.5000-0.1072 0.5366 ( 690 PWs) bands (ev): 3.3396 3.3396 9.1376 9.1376 9.4081 9.4081 9.9832 9.9832 13.0625 13.0625 13.7171 13.7171 13.9605 13.9605 15.0005 15.0005 15.9721 15.9721 22.1029 22.1029 26.9088 26.9088 k = 0.5000-0.0990 0.5424 ( 690 PWs) bands (ev): 3.3676 3.3676 9.1240 9.1240 9.3755 9.3755 9.9058 9.9058 13.0679 13.0679 13.7398 13.7398 13.9867 13.9867 15.0423 15.0423 15.9526 15.9526 22.2930 22.2930 26.8826 26.8826 k = 0.5000-0.0907 0.5482 ( 690 PWs) bands (ev): 3.3947 3.3947 9.1077 9.1077 9.3446 9.3446 9.8369 9.8369 13.0726 13.0726 13.7614 13.7614 14.0118 14.0118 15.0820 15.0820 15.9328 15.9328 22.4808 22.4808 26.8575 26.8575 k = 0.5000-0.0825 0.5541 ( 694 PWs) bands (ev): 3.4207 3.4207 9.0877 9.0877 9.3167 9.3167 9.7766 9.7766 13.0769 13.0769 13.7818 13.7818 14.0354 14.0354 15.1197 15.1197 15.9129 15.9129 22.6646 22.6646 26.8338 26.8338 k = 0.5000-0.0742 0.5599 ( 694 PWs) bands (ev): 3.4453 3.4453 9.0640 9.0640 9.2930 9.2930 9.7246 9.7246 13.0807 13.0807 13.8007 13.8007 14.0575 14.0575 15.1552 15.1552 15.8931 15.8931 22.8429 22.8429 26.8114 26.8114 k = 0.5000-0.0660 0.5657 ( 696 PWs) bands (ev): 3.4682 3.4682 9.0369 9.0369 9.2740 9.2740 9.6801 9.6801 13.0840 13.0840 13.8181 13.8181 14.0778 14.0778 15.1885 15.1885 15.8735 15.8735 23.0135 23.0135 26.7903 26.7903 k = 0.5000-0.0577 0.5715 ( 692 PWs) bands (ev): 3.4893 3.4893 9.0078 9.0078 9.2596 9.2596 9.6425 9.6425 13.0869 13.0869 13.8337 13.8337 14.0961 14.0961 15.2195 15.2195 15.8545 15.8545 23.1742 23.1742 26.7705 26.7705 k = 0.5000-0.0495 0.5774 ( 692 PWs) bands (ev): 3.5081 3.5081 8.9786 8.9786 9.2490 9.2490 9.6112 9.6112 13.0894 13.0894 13.8476 13.8476 14.1123 14.1123 15.2478 15.2478 15.8363 15.8363 23.3222 23.3222 26.7521 26.7521 k = 0.5000-0.0412 0.5832 ( 692 PWs) bands (ev): 3.5245 3.5245 8.9509 8.9509 9.2415 9.2415 9.5855 9.5855 13.0914 13.0914 13.8595 13.8595 14.1262 14.1262 15.2732 15.2732 15.8194 15.8194 23.4550 23.4550 26.7350 26.7350 k = 0.5000-0.0330 0.5890 ( 696 PWs) bands (ev): 3.5382 3.5382 8.9263 8.9263 9.2362 9.2362 9.5650 9.5650 13.0931 13.0931 13.8693 13.8693 14.1378 14.1378 15.2951 15.2951 15.8043 15.8043 23.5695 23.5695 26.7196 26.7196 k = 0.5000-0.0247 0.5949 ( 696 PWs) bands (ev): 3.5491 3.5491 8.9060 8.9060 9.2327 9.2327 9.5494 9.5494 13.0944 13.0944 13.8771 13.8771 14.1469 14.1469 15.3131 15.3131 15.7916 15.7916 23.6626 23.6626 26.7065 26.7065 k = 0.5000-0.0165 0.6007 ( 696 PWs) bands (ev): 3.5570 3.5570 8.8909 8.8909 9.2305 9.2305 9.5383 9.5383 13.0953 13.0953 13.8827 13.8827 14.1535 14.1535 15.3266 15.3266 15.7818 15.7818 23.7316 23.7316 26.6963 26.6963 k = 0.5000-0.0082 0.6065 ( 700 PWs) bands (ev): 3.5618 3.5618 8.8817 8.8817 9.2293 9.2293 9.5317 9.5317 13.0958 13.0958 13.8860 13.8860 14.1575 14.1575 15.3349 15.3349 15.7757 15.7757 23.7740 23.7740 26.6897 26.6897 k = 0.5000 0.0000 0.6124 ( 700 PWs) bands (ev): 3.5634 3.5634 8.8785 8.8785 9.2289 9.2289 9.5295 9.5295 13.0960 13.0960 13.8872 13.8872 14.1588 14.1588 15.3378 15.3378 15.7736 15.7736 23.7883 23.7883 26.6875 26.6875 k = 0.5000 0.0000 0.6124 ( 700 PWs) bands (ev): 3.5634 3.5634 8.8785 8.8785 9.2289 9.2289 9.5295 9.5295 13.0960 13.0960 13.8872 13.8872 14.1588 14.1588 15.3378 15.3378 15.7736 15.7736 23.7883 23.7883 26.6875 26.6875 k = 0.4950 0.0087 0.6124 ( 696 PWs) bands (ev): 3.5630 3.5630 8.8775 8.8775 9.2286 9.2286 9.5320 9.5320 13.0941 13.0941 13.8835 13.8835 14.1578 14.1578 15.3419 15.3419 15.7779 15.7779 23.7817 23.7817 26.6856 26.6856 k = 0.4900 0.0173 0.6124 ( 696 PWs) bands (ev): 3.5617 3.5617 8.8740 8.8740 9.2283 9.2283 9.5390 9.5390 13.0885 13.0885 13.8713 13.8713 14.1553 14.1553 15.3560 15.3560 15.7893 15.7893 23.7620 23.7620 26.6804 26.6804 k = 0.4850 0.0260 0.6124 ( 696 PWs) bands (ev): 3.5598 3.5598 8.8679 8.8679 9.2286 9.2286 9.5504 9.5504 13.0795 13.0795 13.8488 13.8488 14.1529 14.1529 15.3811 15.3811 15.8063 15.8063 23.7295 23.7295 26.6731 26.6731 k = 0.4800 0.0346 0.6124 ( 696 PWs) bands (ev): 3.5571 3.5571 8.8591 8.8591 9.2302 9.2302 9.5657 9.5657 13.0676 13.0676 13.8147 13.8147 14.1527 14.1527 15.4166 15.4166 15.8282 15.8282 23.6846 23.6846 26.6646 26.6646 k = 0.4750 0.0433 0.6124 ( 696 PWs) bands (ev): 3.5539 3.5539 8.8475 8.8475 9.2334 9.2334 9.5844 9.5844 13.0532 13.0532 13.7692 13.7692 14.1559 14.1559 15.4605 15.4605 15.8550 15.8550 23.6280 23.6280 26.6556 26.6556 k = 0.4700 0.0520 0.6124 ( 694 PWs) bands (ev): 3.5501 3.5501 8.8335 8.8335 9.2385 9.2385 9.6061 9.6061 13.0366 13.0366 13.7138 13.7138 14.1625 14.1625 15.5100 15.5100 15.8875 15.8875 23.5609 23.5609 26.6467 26.6467 k = 0.4650 0.0606 0.6124 ( 694 PWs) bands (ev): 3.5459 3.5459 8.8174 8.8174 9.2453 9.2453 9.6306 9.6306 13.0182 13.0182 13.6506 13.6506 14.1721 14.1721 15.5616 15.5616 15.9266 15.9266 23.4842 23.4842 26.6383 26.6383 k = 0.4600 0.0693 0.6124 ( 694 PWs) bands (ev): 3.5414 3.5414 8.7998 8.7998 9.2535 9.2535 9.6575 9.6575 12.9983 12.9983 13.5820 13.5820 14.1838 14.1838 15.6118 15.6118 15.9740 15.9740 23.3992 23.3992 26.6306 26.6306 k = 0.4550 0.0779 0.6124 ( 698 PWs) bands (ev): 3.5366 3.5366 8.7811 8.7811 9.2630 9.2630 9.6864 9.6864 12.9770 12.9770 13.5099 13.5099 14.1970 14.1970 15.6577 15.6577 16.0307 16.0307 23.3073 23.3073 26.6237 26.6237 k = 0.4500 0.0866 0.6124 ( 694 PWs) bands (ev): 3.5316 3.5316 8.7617 8.7617 9.2732 9.2732 9.7173 9.7173 12.9544 12.9544 13.4364 13.4364 14.2110 14.2110 15.6978 15.6978 16.0968 16.0968 23.2101 23.2101 26.6177 26.6177 k = 0.4450 0.0953 0.6124 ( 694 PWs) bands (ev): 3.5265 3.5265 8.7421 8.7421 9.2840 9.2840 9.7496 9.7496 12.9305 12.9305 13.3630 13.3630 14.2254 14.2254 15.7317 15.7317 16.1709 16.1709 23.1087 23.1087 26.6127 26.6127 k = 0.4400 0.1039 0.6124 ( 691 PWs) bands (ev): 3.5214 3.5214 8.7227 8.7227 9.2950 9.2950 9.7832 9.7832 12.9050 12.9050 13.2915 13.2915 14.2398 14.2398 15.7601 15.7601 16.2510 16.2510 23.0049 23.0049 26.6086 26.6086 k = 0.4350 0.1126 0.6124 ( 691 PWs) bands (ev): 3.5164 3.5164 8.7037 8.7037 9.3060 9.3060 9.8176 9.8176 12.8776 12.8776 13.2235 13.2235 14.2538 14.2538 15.7839 15.7839 16.3349 16.3349 22.9000 22.9000 26.6053 26.6053 k = 0.4300 0.1212 0.6124 ( 691 PWs) bands (ev): 3.5114 3.5114 8.6855 8.6855 9.3167 9.3167 9.8524 9.8524 12.8478 12.8478 13.1606 13.1606 14.2674 14.2674 15.8041 15.8041 16.4206 16.4206 22.7956 22.7956 26.6027 26.6027 k = 0.4250 0.1299 0.6124 ( 690 PWs) bands (ev): 3.5066 3.5066 8.6683 8.6683 9.3269 9.3269 9.8871 9.8871 12.8150 12.8150 13.1043 13.1043 14.2801 14.2801 15.8213 15.8213 16.5060 16.5060 22.6932 22.6932 26.6007 26.6007 k = 0.4200 0.1386 0.6124 ( 693 PWs) bands (ev): 3.5021 3.5021 8.6522 8.6522 9.3365 9.3365 9.9213 9.9213 12.7791 12.7791 13.0559 13.0559 14.2920 14.2920 15.8360 15.8360 16.5894 16.5894 22.5943 22.5943 26.5991 26.5991 k = 0.4150 0.1472 0.6124 ( 693 PWs) bands (ev): 3.4979 3.4979 8.6374 8.6374 9.3455 9.3455 9.9543 9.9543 12.7406 12.7406 13.0157 13.0157 14.3029 14.3029 15.8486 15.8486 16.6693 16.6693 22.5004 22.5004 26.5980 26.5980 k = 0.4100 0.1559 0.6124 ( 691 PWs) bands (ev): 3.4941 3.4941 8.6241 8.6241 9.3535 9.3535 9.9857 9.9857 12.7009 12.7009 12.9833 12.9833 14.3127 14.3127 15.8593 15.8593 16.7443 16.7443 22.4130 22.4130 26.5973 26.5973 k = 0.4050 0.1645 0.6124 ( 693 PWs) bands (ev): 3.4906 3.4906 8.6123 8.6123 9.3607 9.3607 10.0146 10.0146 12.6617 12.6617 12.9576 12.9576 14.3213 14.3213 15.8684 15.8684 16.8127 16.8127 22.3336 22.3336 26.5967 26.5967 k = 0.4000 0.1732 0.6124 ( 693 PWs) bands (ev): 3.4877 3.4877 8.6022 8.6022 9.3669 9.3669 10.0405 10.0405 12.6252 12.6252 12.9376 12.9376 14.3287 14.3287 15.8759 15.8759 16.8733 16.8733 22.2635 22.2635 26.5964 26.5964 k = 0.3950 0.1819 0.6124 ( 693 PWs) bands (ev): 3.4852 3.4852 8.5939 8.5939 9.3720 9.3720 10.0628 10.0628 12.5929 12.5929 12.9223 12.9223 14.3348 14.3348 15.8819 15.8819 16.9249 16.9249 22.2041 22.2041 26.5962 26.5962 k = 0.3900 0.1905 0.6124 ( 693 PWs) bands (ev): 3.4832 3.4832 8.5873 8.5873 9.3760 9.3760 10.0808 10.0808 12.5664 12.5664 12.9110 12.9110 14.3396 14.3396 15.8865 15.8865 16.9664 16.9664 22.1565 22.1565 26.5960 26.5960 k = 0.3850 0.1992 0.6124 ( 693 PWs) bands (ev): 3.4818 3.4818 8.5826 8.5826 9.3789 9.3789 10.0941 10.0941 12.5468 12.5468 12.9032 12.9032 14.3430 14.3430 15.8898 15.8898 16.9967 16.9967 22.1217 22.1217 26.5959 26.5959 k = 0.3800 0.2078 0.6124 ( 694 PWs) bands (ev): 3.4809 3.4809 8.5798 8.5798 9.3807 9.3807 10.1023 10.1023 12.5346 12.5346 12.8986 12.8986 14.3451 14.3451 15.8918 15.8918 17.0151 17.0151 22.1005 22.1005 26.5959 26.5959 k = 0.3750 0.2165 0.6124 ( 694 PWs) bands (ev): 3.4806 3.4806 8.5788 8.5788 9.3813 9.3813 10.1050 10.1050 12.5306 12.5306 12.8971 12.8971 14.3458 14.3458 15.8924 15.8924 17.0213 17.0213 22.0934 22.0934 26.5959 26.5959 k = 0.3750 0.2165 0.6124 ( 694 PWs) bands (ev): 3.4806 3.4806 8.5788 8.5788 9.3813 9.3813 10.1050 10.1050 12.5306 12.5306 12.8971 12.8971 14.3458 14.3458 15.8924 15.8924 17.0213 17.0213 22.0934 22.0934 26.5959 26.5959 k = 0.3699 0.2136 0.6041 ( 694 PWs) bands (ev): 3.5169 3.5169 8.5051 8.5051 9.3557 9.3557 10.0333 10.0333 12.5436 12.5436 12.8782 12.8782 14.4010 14.4010 15.8696 15.8696 17.1907 17.1907 22.2346 22.2346 26.5038 26.5038 k = 0.3649 0.2107 0.5958 ( 694 PWs) bands (ev): 3.5527 3.5527 8.4295 8.4295 9.3304 9.3304 9.9653 9.9653 12.5613 12.5613 12.8580 12.8580 14.4567 14.4567 15.8462 15.8462 17.3594 17.3594 22.3725 22.3725 26.4015 26.4015 k = 0.3598 0.2077 0.5875 ( 694 PWs) bands (ev): 3.5878 3.5878 8.3525 8.3525 9.3054 9.3054 9.9012 9.9012 12.5832 12.5832 12.8368 12.8368 14.5128 14.5128 15.8226 15.8226 17.5272 17.5272 22.5065 22.5065 26.2935 26.2935 k = 0.3547 0.2048 0.5793 ( 694 PWs) bands (ev): 3.6218 3.6218 8.2750 8.2750 9.2806 9.2806 9.8410 9.8410 12.6086 12.6086 12.8149 12.8149 14.5689 14.5689 15.7988 15.7988 17.6939 17.6939 22.6358 22.6358 26.1840 26.1840 k = 0.3497 0.2019 0.5710 ( 694 PWs) bands (ev): 3.6544 3.6544 8.1975 8.1975 9.2561 9.2561 9.7848 9.7848 12.6361 12.6361 12.7930 12.7930 14.6249 14.6249 15.7750 15.7750 17.8590 17.8590 22.7600 22.7600 26.0759 26.0759 k = 0.3446 0.1990 0.5627 ( 688 PWs) bands (ev): 3.6851 3.6851 8.1210 8.1210 9.2319 9.2319 9.7328 9.7328 12.6633 12.6633 12.7731 12.7731 14.6806 14.6806 15.7512 15.7512 18.0223 18.0223 22.8783 22.8783 25.9714 25.9714 k = 0.3395 0.1960 0.5544 ( 684 PWs) bands (ev): 3.7137 3.7137 8.0461 8.0461 9.2079 9.2079 9.6850 9.6850 12.6828 12.6828 12.7623 12.7623 14.7357 14.7357 15.7277 15.7277 18.1832 18.1832 22.9899 22.9899 25.8721 25.8721 k = 0.3345 0.1931 0.5462 ( 680 PWs) bands (ev): 3.7396 3.7396 7.9735 7.9735 9.1841 9.1841 9.6414 9.6414 12.6809 12.6809 12.7737 12.7737 14.7900 14.7900 15.7046 15.7046 18.3415 18.3415 23.0941 23.0941 25.7793 25.7793 k = 0.3294 0.1902 0.5379 ( 682 PWs) bands (ev): 3.7623 3.7623 7.9040 7.9040 9.1607 9.1607 9.6021 9.6021 12.6617 12.6617 12.8024 12.8024 14.8432 14.8432 15.6820 15.6820 18.4967 18.4967 23.1902 23.1902 25.6940 25.6940 k = 0.3243 0.1872 0.5296 ( 682 PWs) bands (ev): 3.7815 3.7815 7.8385 7.8385 9.1377 9.1377 9.5670 9.5670 12.6361 12.6361 12.8373 12.8373 14.8952 14.8952 15.6603 15.6603 18.6483 18.6483 23.2776 23.2776 25.6172 25.6172 k = 0.3193 0.1843 0.5213 ( 682 PWs) bands (ev): 3.7966 3.7966 7.7775 7.7775 9.1151 9.1151 9.5360 9.5360 12.6078 12.6078 12.8740 12.8740 14.9457 14.9457 15.6395 15.6395 18.7960 18.7960 23.3557 23.3557 25.5499 25.5499 k = 0.3142 0.1814 0.5131 ( 684 PWs) bands (ev): 3.8072 3.8072 7.7219 7.7219 9.0933 9.0933 9.5091 9.5091 12.5779 12.5779 12.9108 12.9108 14.9944 14.9944 15.6200 15.6200 18.9390 18.9390 23.4240 23.4240 25.4926 25.4926 k = 0.3091 0.1785 0.5048 ( 684 PWs) bands (ev): 3.8129 3.8129 7.6722 7.6722 9.0722 9.0722 9.4861 9.4861 12.5470 12.5470 12.9468 12.9468 15.0410 15.0410 15.6021 15.6021 19.0770 19.0770 23.4823 23.4823 25.4459 25.4459 k = 0.3041 0.1755 0.4965 ( 684 PWs) bands (ev): 3.8131 3.8131 7.6291 7.6291 9.0522 9.0522 9.4668 9.4668 12.5151 12.5151 12.9813 12.9813 15.0852 15.0852 15.5860 15.5860 19.2093 19.2093 23.5307 23.5307 25.4099 25.4099 k = 0.2990 0.1726 0.4882 ( 684 PWs) bands (ev): 3.8077 3.8077 7.5931 7.5931 9.0335 9.0335 9.4511 9.4511 12.4826 12.4826 13.0136 13.0136 15.1265 15.1265 15.5722 15.5722 19.3354 19.3354 23.5697 23.5697 25.3844 25.3844 k = 0.2939 0.1697 0.4800 ( 684 PWs) bands (ev): 3.7963 3.7963 7.5647 7.5647 9.0162 9.0162 9.4387 9.4387 12.4495 12.4495 13.0431 13.0431 15.1646 15.1646 15.5610 15.5610 19.4545 19.4545 23.6000 23.6000 25.3689 25.3689 k = 0.2889 0.1668 0.4717 ( 684 PWs) bands (ev): 3.7786 3.7786 7.5441 7.5441 9.0006 9.0006 9.4295 9.4295 12.4159 12.4159 13.0693 13.0693 15.1988 15.1988 15.5531 15.5531 19.5660 19.5660 23.6228 23.6228 25.3623 25.3623 k = 0.2838 0.1638 0.4634 ( 684 PWs) bands (ev): 3.7547 3.7547 7.5315 7.5315 8.9869 8.9869 9.4233 9.4233 12.3818 12.3818 13.0919 13.0919 15.2286 15.2286 15.5488 15.5488 19.6693 19.6693 23.6393 23.6393 25.3637 25.3637 k = 0.2787 0.1609 0.4551 ( 686 PWs) bands (ev): 3.7245 3.7245 7.5272 7.5272 8.9752 8.9752 9.4200 9.4200 12.3474 12.3474 13.1104 13.1104 15.2535 15.2535 15.5486 15.5486 19.7637 19.7637 23.6511 23.6511 25.3718 25.3718 k = 0.2736 0.1580 0.4469 ( 684 PWs) bands (ev): 3.6882 3.6882 7.5310 7.5310 8.9657 8.9657 9.4193 9.4193 12.3126 12.3126 13.1246 13.1246 15.2733 15.2733 15.5526 15.5526 19.8485 19.8485 23.6596 23.6596 25.3856 25.3856 k = 0.2686 0.1551 0.4386 ( 684 PWs) bands (ev): 3.6458 3.6458 7.5428 7.5428 8.9585 8.9585 9.4212 9.4212 12.2776 12.2776 13.1342 13.1342 15.2880 15.2880 15.5606 15.5606 19.9231 19.9231 23.6659 23.6659 25.4038 25.4038 k = 0.2635 0.1521 0.4303 ( 684 PWs) bands (ev): 3.5979 3.5979 7.5623 7.5623 8.9538 8.9538 9.4256 9.4256 12.2424 12.2424 13.1390 13.1390 15.2982 15.2982 15.5720 15.5720 19.9869 19.9869 23.6711 23.6711 25.4257 25.4257 k = 0.2584 0.1492 0.4220 ( 684 PWs) bands (ev): 3.5446 3.5446 7.5894 7.5894 8.9516 8.9516 9.4324 9.4324 12.2071 12.2071 13.1389 13.1389 15.3045 15.3045 15.5857 15.5857 20.0395 20.0395 23.6760 23.6760 25.4508 25.4508 k = 0.2534 0.1463 0.4138 ( 684 PWs) bands (ev): 3.4864 3.4864 7.6236 7.6236 8.9520 8.9520 9.4414 9.4414 12.1717 12.1717 13.1341 13.1341 15.3079 15.3079 15.6008 15.6008 20.0803 20.0803 23.6810 23.6810 25.4788 25.4788 k = 0.2483 0.1434 0.4055 ( 676 PWs) bands (ev): 3.4237 3.4237 7.6646 7.6646 8.9551 8.9551 9.4527 9.4527 12.1362 12.1362 13.1244 13.1244 15.3091 15.3091 15.6165 15.6165 20.1090 20.1090 23.6864 23.6864 25.5097 25.5097 k = 0.2432 0.1404 0.3972 ( 676 PWs) bands (ev): 3.3571 3.3571 7.7117 7.7117 8.9609 8.9609 9.4661 9.4661 12.1008 12.1008 13.1101 13.1101 15.3084 15.3084 15.6317 15.6317 20.1254 20.1254 23.6919 23.6919 25.5437 25.5437 k = 0.2382 0.1375 0.3889 ( 676 PWs) bands (ev): 3.2869 3.2869 7.7647 7.7647 8.9694 8.9694 9.4815 9.4815 12.0655 12.0655 13.0914 13.0914 15.3064 15.3064 15.6460 15.6460 20.1293 20.1293 23.6972 23.6972 25.5813 25.5813 k = 0.2331 0.1346 0.3807 ( 676 PWs) bands (ev): 3.2137 3.2137 7.8229 7.8229 8.9808 8.9808 9.4990 9.4990 12.0304 12.0304 13.0683 13.0683 15.3031 15.3031 15.6590 15.6590 20.1208 20.1208 23.7017 23.7017 25.6232 25.6232 k = 0.2280 0.1317 0.3724 ( 680 PWs) bands (ev): 3.1378 3.1378 7.8861 7.8861 8.9950 8.9950 9.5185 9.5185 11.9955 11.9955 13.0413 13.0413 15.2988 15.2988 15.6704 15.6704 20.0999 20.0999 23.7047 23.7047 25.6702 25.6702 k = 0.2230 0.1287 0.3641 ( 676 PWs) bands (ev): 3.0598 3.0598 7.9536 7.9536 9.0121 9.0121 9.5399 9.5399 11.9608 11.9608 13.0106 13.0106 15.2935 15.2935 15.6801 15.6801 20.0672 20.0672 23.7051 23.7051 25.7234 25.7234 k = 0.2179 0.1258 0.3558 ( 682 PWs) bands (ev): 2.9799 2.9799 8.0251 8.0251 9.0320 9.0320 9.5632 9.5632 11.9265 11.9265 12.9765 12.9765 15.2872 15.2872 15.6877 15.6877 20.0226 20.0226 23.7019 23.7019 25.7831 25.7831 k = 0.2128 0.1229 0.3476 ( 682 PWs) bands (ev): 2.8987 2.8987 8.1000 8.1000 9.0548 9.0548 9.5885 9.5885 11.8925 11.8925 12.9392 12.9392 15.2800 15.2800 15.6934 15.6934 19.9667 19.9667 23.6943 23.6943 25.8506 25.8506 k = 0.2078 0.1200 0.3393 ( 682 PWs) bands (ev): 2.8165 2.8165 8.1781 8.1781 9.0805 9.0805 9.6155 9.6155 11.8590 11.8590 12.8992 12.8992 15.2718 15.2718 15.6971 15.6971 19.9001 19.9001 23.6814 23.6814 25.9262 25.9262 k = 0.2027 0.1170 0.3310 ( 682 PWs) bands (ev): 2.7335 2.7335 8.2588 8.2588 9.1090 9.1090 9.6444 9.6444 11.8261 11.8261 12.8568 12.8568 15.2626 15.2626 15.6987 15.6987 19.8234 19.8234 23.6625 23.6625 26.0103 26.0103 k = 0.1976 0.1141 0.3227 ( 686 PWs) bands (ev): 2.6501 2.6501 8.3417 8.3417 9.1404 9.1404 9.6752 9.6752 11.7937 11.7937 12.8122 12.8122 15.2526 15.2526 15.6982 15.6982 19.7370 19.7370 23.6368 23.6368 26.1028 26.1028 k = 0.1926 0.1112 0.3145 ( 680 PWs) bands (ev): 2.5665 2.5665 8.4265 8.4265 9.1746 9.1746 9.7078 9.7078 11.7620 11.7620 12.7659 12.7659 15.2419 15.2419 15.6957 15.6957 19.6420 19.6420 23.6044 23.6044 26.2035 26.2035 k = 0.1875 0.1083 0.3062 ( 680 PWs) bands (ev): 2.4831 2.4831 8.5126 8.5126 9.2116 9.2116 9.7422 9.7422 11.7309 11.7309 12.7180 12.7180 15.2304 15.2304 15.6912 15.6912 19.5388 19.5388 23.5648 23.5648 26.3117 26.3117 k = 0.1824 0.1053 0.2979 ( 676 PWs) bands (ev): 2.4000 2.4000 8.5998 8.5998 9.2514 9.2514 9.7785 9.7785 11.7007 11.7007 12.6690 12.6690 15.2182 15.2182 15.6847 15.6847 19.4281 19.4281 23.5182 23.5182 26.4262 26.4262 k = 0.1774 0.1024 0.2896 ( 682 PWs) bands (ev): 2.3174 2.3174 8.6875 8.6875 9.2939 9.2939 9.8167 9.8167 11.6713 11.6713 12.6190 12.6190 15.2054 15.2054 15.6762 15.6762 19.3107 19.3107 23.4646 23.4646 26.5455 26.5455 k = 0.1723 0.0995 0.2814 ( 682 PWs) bands (ev): 2.2357 2.2357 8.7754 8.7754 9.3390 9.3390 9.8568 9.8568 11.6429 11.6429 12.5685 12.5685 15.1923 15.1923 15.6661 15.6661 19.1870 19.1870 23.4044 23.4044 26.6678 26.6678 k = 0.1672 0.0966 0.2731 ( 682 PWs) bands (ev): 2.1548 2.1548 8.8631 8.8631 9.3865 9.3865 9.8991 9.8991 11.6155 11.6155 12.5177 12.5177 15.1788 15.1788 15.6541 15.6541 19.0579 19.0579 23.3380 23.3380 26.7910 26.7910 k = 0.1622 0.0936 0.2648 ( 678 PWs) bands (ev): 2.0751 2.0751 8.9501 8.9501 9.4364 9.4364 9.9436 9.9436 11.5892 11.5892 12.4668 12.4668 15.1653 15.1653 15.6406 15.6406 18.9239 18.9239 23.2659 23.2659 26.9130 26.9130 k = 0.1571 0.0907 0.2565 ( 678 PWs) bands (ev): 1.9966 1.9966 9.0360 9.0360 9.4882 9.4882 9.9905 9.9905 11.5641 11.5641 12.4162 12.4162 15.1515 15.1515 15.6255 15.6255 18.7856 18.7856 23.1883 23.1883 27.0317 27.0317 k = 0.1520 0.0878 0.2483 ( 678 PWs) bands (ev): 1.9195 1.9195 9.1205 9.1205 9.5418 9.5418 10.0399 10.0399 11.5402 11.5402 12.3662 12.3662 15.1379 15.1379 15.6088 15.6088 18.6436 18.6436 23.1058 23.1058 27.1454 27.1454 k = 0.1470 0.0848 0.2400 ( 674 PWs) bands (ev): 1.8440 1.8440 9.2033 9.2033 9.5966 9.5966 10.0921 10.0921 11.5178 11.5178 12.3169 12.3169 15.1245 15.1245 15.5909 15.5909 18.4985 18.4985 23.0189 23.0189 27.2528 27.2528 k = 0.1419 0.0819 0.2317 ( 674 PWs) bands (ev): 1.7701 1.7701 9.2841 9.2841 9.6522 9.6522 10.1474 10.1474 11.4968 11.4968 12.2688 12.2688 15.1113 15.1113 15.5717 15.5717 18.3505 18.3505 22.9281 22.9281 27.3532 27.3532 k = 0.1368 0.0790 0.2234 ( 674 PWs) bands (ev): 1.6980 1.6980 9.3627 9.3627 9.7079 9.7079 10.2058 10.2058 11.4774 11.4774 12.2219 12.2219 15.0986 15.0986 15.5513 15.5513 18.2003 18.2003 22.8339 22.8339 27.4462 27.4462 k = 0.1318 0.0761 0.2152 ( 682 PWs) bands (ev): 1.6276 1.6276 9.4391 9.4391 9.7630 9.7630 10.2677 10.2677 11.4596 11.4596 12.1767 12.1767 15.0864 15.0864 15.5298 15.5298 18.0483 18.0483 22.7366 22.7366 27.5314 27.5314 k = 0.1267 0.0731 0.2069 ( 682 PWs) bands (ev): 1.5593 1.5593 9.5131 9.5131 9.8170 9.8170 10.3330 10.3330 11.4437 11.4437 12.1333 12.1333 15.0749 15.0749 15.5075 15.5075 17.8950 17.8950 22.6369 22.6369 27.6088 27.6088 k = 0.1216 0.0702 0.1986 ( 682 PWs) bands (ev): 1.4931 1.4931 9.5848 9.5848 9.8693 9.8693 10.4017 10.4017 11.4296 11.4296 12.0922 12.0922 15.0640 15.0640 15.4844 15.4844 17.7408 17.7408 22.5353 22.5353 27.6782 27.6782 k = 0.1166 0.0673 0.1903 ( 682 PWs) bands (ev): 1.4290 1.4290 9.6541 9.6541 9.9194 9.9194 10.4736 10.4736 11.4174 11.4174 12.0534 12.0534 15.0540 15.0540 15.4607 15.4607 17.5862 17.5862 22.4322 22.4322 27.7396 27.7396 k = 0.1115 0.0644 0.1821 ( 682 PWs) bands (ev): 1.3670 1.3670 9.7209 9.7209 9.9669 9.9669 10.5484 10.5484 11.4074 11.4074 12.0173 12.0173 15.0449 15.0449 15.4365 15.4365 17.4314 17.4314 22.3280 22.3280 27.7928 27.7928 k = 0.1064 0.0614 0.1738 ( 682 PWs) bands (ev): 1.3074 1.3074 9.7851 9.7851 10.0117 10.0117 10.6257 10.6257 11.3994 11.3994 11.9843 11.9843 15.0366 15.0366 15.4119 15.4119 17.2769 17.2769 22.2234 22.2234 27.8377 27.8377 k = 0.1014 0.0585 0.1655 ( 682 PWs) bands (ev): 1.2502 1.2502 9.8467 9.8467 10.0536 10.0536 10.7049 10.7049 11.3935 11.3935 11.9545 11.9545 15.0293 15.0293 15.3871 15.3871 17.1232 17.1232 22.1187 22.1187 27.8746 27.8746 k = 0.0963 0.0556 0.1572 ( 680 PWs) bands (ev): 1.1953 1.1953 9.9054 9.9054 10.0926 10.0926 10.7857 10.7857 11.3897 11.3897 11.9282 11.9282 15.0230 15.0230 15.3623 15.3623 16.9706 16.9706 22.0145 22.0145 27.9035 27.9035 k = 0.0912 0.0527 0.1490 ( 680 PWs) bands (ev): 1.1430 1.1430 9.9610 9.9610 10.1286 10.1286 10.8675 10.8675 11.3879 11.3879 11.9057 11.9057 15.0176 15.0176 15.3376 15.3376 16.8195 16.8195 21.9112 21.9112 27.9248 27.9248 k = 0.0861 0.0497 0.1407 ( 680 PWs) bands (ev): 1.0931 1.0931 10.0133 10.0133 10.1616 10.1616 10.9498 10.9498 11.3880 11.3880 11.8871 11.8871 15.0131 15.0131 15.3131 15.3131 16.6704 16.6704 21.8093 21.8093 27.9390 27.9390 k = 0.0811 0.0468 0.1324 ( 684 PWs) bands (ev): 1.0459 1.0459 10.0620 10.0620 10.1918 10.1918 11.0323 11.0323 11.3899 11.3899 11.8728 11.8728 15.0094 15.0094 15.2892 15.2892 16.5237 16.5237 21.7093 21.7093 27.9467 27.9467 k = 0.0760 0.0439 0.1241 ( 684 PWs) bands (ev): 1.0012 1.0012 10.1070 10.1070 10.2191 10.2191 11.1145 11.1145 11.3933 11.3933 11.8627 11.8627 15.0063 15.0063 15.2661 15.2661 16.3799 16.3799 21.6119 21.6119 27.9485 27.9485 k = 0.0709 0.0410 0.1159 ( 684 PWs) bands (ev): 0.9593 0.9593 10.1481 10.1481 10.2437 10.2437 11.1958 11.1958 11.3981 11.3981 11.8569 11.8569 15.0037 15.0037 15.2439 15.2439 16.2396 16.2396 21.5174 21.5174 27.9453 27.9453 k = 0.0659 0.0380 0.1076 ( 685 PWs) bands (ev): 0.9201 0.9201 10.1853 10.1853 10.2656 10.2656 11.2758 11.2758 11.4042 11.4042 11.8551 11.8551 15.0014 15.0014 15.2229 15.2229 16.1034 16.1034 21.4264 21.4264 27.9380 27.9380 k = 0.0608 0.0351 0.0993 ( 685 PWs) bands (ev): 0.8836 0.8836 10.2185 10.2185 10.2850 10.2850 11.3520 11.3520 11.4132 11.4132 11.8572 11.8572 14.9989 14.9989 15.2035 15.2035 15.9720 15.9720 21.3393 21.3393 27.9273 27.9273 k = 0.0557 0.0322 0.0910 ( 685 PWs) bands (ev): 0.8500 0.8500 10.2478 10.2478 10.3019 10.3019 11.4034 11.4034 11.4456 11.4456 11.8627 11.8627 14.9960 14.9960 15.1859 15.1859 15.8461 15.8461 21.2568 21.2568 27.9142 27.9142 k = 0.0507 0.0293 0.0828 ( 685 PWs) bands (ev): 0.8191 0.8191 10.2734 10.2734 10.3166 10.3166 11.4161 11.4161 11.5145 11.5145 11.8710 11.8710 14.9921 14.9921 15.1706 15.1706 15.7267 15.7267 21.1794 21.1794 27.8994 27.8994 k = 0.0456 0.0263 0.0745 ( 689 PWs) bands (ev): 0.7911 0.7911 10.2954 10.2954 10.3293 10.3293 11.4235 11.4235 11.5856 11.5856 11.8814 11.8814 14.9866 14.9866 15.1577 15.1577 15.6145 15.6145 21.1074 21.1074 27.8837 27.8837 k = 0.0405 0.0234 0.0662 ( 689 PWs) bands (ev): 0.7660 0.7660 10.3141 10.3141 10.3400 10.3400 11.4299 11.4299 11.6540 11.6540 11.8932 11.8932 14.9793 14.9793 15.1474 15.1474 15.5113 15.5113 21.0415 21.0415 27.8678 27.8678 k = 0.0355 0.0205 0.0579 ( 685 PWs) bands (ev): 0.7438 0.7438 10.3297 10.3297 10.3489 10.3489 11.4357 11.4357 11.7182 11.7182 11.9057 11.9057 14.9696 14.9696 15.1398 15.1398 15.4183 15.4183 20.9821 20.9821 27.8523 27.8523 k = 0.0304 0.0176 0.0497 ( 685 PWs) bands (ev): 0.7245 0.7245 10.3426 10.3426 10.3563 10.3563 11.4409 11.4409 11.7772 11.7772 11.9181 11.9181 14.9573 14.9573 15.1345 15.1345 15.3368 15.3368 20.9295 20.9295 27.8378 27.8378 k = 0.0253 0.0146 0.0414 ( 689 PWs) bands (ev): 0.7082 0.7082 10.3530 10.3530 10.3623 10.3623 11.4454 11.4454 11.8297 11.8297 11.9298 11.9298 14.9425 14.9425 15.1310 15.1310 15.2685 15.2685 20.8843 20.8843 27.8247 27.8247 k = 0.0203 0.0117 0.0331 ( 689 PWs) bands (ev): 0.6948 0.6948 10.3612 10.3612 10.3670 10.3670 11.4493 11.4493 11.8748 11.8748 11.9401 11.9401 14.9258 14.9258 15.1290 15.1290 15.2143 15.2143 20.8468 20.8468 27.8135 27.8135 k = 0.0152 0.0088 0.0248 ( 693 PWs) bands (ev): 0.6844 0.6844 10.3673 10.3673 10.3705 10.3705 11.4524 11.4524 11.9113 11.9113 11.9487 11.9487 14.9086 14.9086 15.1279 15.1279 15.1741 15.1741 20.8173 20.8173 27.8044 27.8044 k = 0.0101 0.0059 0.0166 ( 697 PWs) bands (ev): 0.6769 0.6769 10.3715 10.3715 10.3729 10.3729 11.4547 11.4547 11.9383 11.9383 11.9551 11.9551 14.8935 14.8935 15.1274 15.1274 15.1473 15.1473 20.7960 20.7960 27.7978 27.7978 k = 0.0051 0.0029 0.0083 ( 701 PWs) bands (ev): 0.6724 0.6724 10.3740 10.3740 10.3743 10.3743 11.4560 11.4560 11.9548 11.9548 11.9590 11.9590 14.8830 14.8830 15.1272 15.1272 15.1320 15.1320 20.7832 20.7832 27.7937 27.7937 k = 0.0000 0.0000 0.0000 ( 701 PWs) bands (ev): 0.6709 0.6709 10.3748 10.3748 10.3748 10.3748 11.4565 11.4565 11.9603 11.9603 11.9603 11.9603 14.8793 14.8793 15.1271 15.1271 15.1271 15.1271 20.7789 20.7789 27.7923 27.7923 k = 0.0000 0.0000 0.0000 ( 701 PWs) bands (ev): 0.6709 0.6709 10.3748 10.3748 10.3748 10.3748 11.4565 11.4565 11.9603 11.9603 11.9603 11.9603 14.8793 14.8793 15.1271 15.1271 15.1271 15.1271 20.7789 20.7789 27.7923 27.7923 k = 0.0082 0.0047 0.0033 ( 701 PWs) bands (ev): 0.6724 0.6724 10.3741 10.3741 10.3743 10.3743 11.4561 11.4561 11.9557 11.9557 11.9582 11.9582 14.8829 14.8829 15.1269 15.1269 15.1322 15.1322 20.7831 20.7831 27.7937 27.7937 k = 0.0164 0.0095 0.0067 ( 694 PWs) bands (ev): 0.6768 0.6768 10.3719 10.3719 10.3726 10.3726 11.4547 11.4547 11.9419 11.9419 11.9519 11.9519 14.8931 14.8931 15.1273 15.1273 15.1473 15.1473 20.7957 20.7957 27.7976 27.7976 k = 0.0246 0.0142 0.0100 ( 691 PWs) bands (ev): 0.6841 0.6841 10.3682 10.3682 10.3698 10.3698 11.4525 11.4525 11.9193 11.9193 11.9418 11.9418 14.9068 14.9068 15.1305 15.1305 15.1722 15.1722 20.8165 20.8165 27.8041 27.8041 k = 0.0328 0.0189 0.0134 ( 694 PWs) bands (ev): 0.6943 0.6943 10.3628 10.3628 10.3657 10.3657 11.4495 11.4495 11.8884 11.8884 11.9282 11.9282 14.9191 14.9191 15.1412 15.1412 15.2066 15.2066 20.8454 20.8454 27.8129 27.8129 k = 0.0410 0.0237 0.0167 ( 694 PWs) bands (ev): 0.7075 0.7075 10.3556 10.3556 10.3601 10.3601 11.4457 11.4457 11.8502 11.8502 11.9117 11.9117 14.9239 14.9239 15.1652 15.1652 15.2499 15.2499 20.8819 20.8819 27.8236 27.8236 k = 0.0492 0.0284 0.0201 ( 691 PWs) bands (ev): 0.7236 0.7236 10.3466 10.3466 10.3529 10.3529 11.4412 11.4412 11.8053 11.8053 11.8930 11.8930 14.9178 14.9178 15.2056 15.2056 15.3019 15.3019 20.9259 20.9259 27.8359 27.8359 k = 0.0574 0.0331 0.0234 ( 691 PWs) bands (ev): 0.7425 0.7425 10.3353 10.3353 10.3439 10.3439 11.4360 11.4360 11.7550 11.7550 11.8728 11.8728 14.9012 14.9012 15.2614 15.2614 15.3617 15.3617 20.9767 20.9767 27.8492 27.8492 k = 0.0656 0.0379 0.0268 ( 691 PWs) bands (ev): 0.7644 0.7644 10.3218 10.3218 10.3328 10.3328 11.4299 11.4299 11.7004 11.7004 11.8518 11.8518 14.8766 14.8766 15.3297 15.3297 15.4289 15.4289 21.0341 21.0341 27.8629 27.8629 k = 0.0738 0.0426 0.0301 ( 685 PWs) bands (ev): 0.7891 0.7891 10.3057 10.3057 10.3193 10.3193 11.4221 11.4221 11.6432 11.6432 11.8308 11.8308 14.8462 14.8462 15.4083 15.4083 15.5030 15.5030 21.0975 21.0975 27.8761 27.8761 k = 0.0820 0.0473 0.0335 ( 685 PWs) bands (ev): 0.8166 0.8166 10.2868 10.2868 10.3031 10.3031 11.4109 11.4109 11.5863 11.5863 11.8106 11.8106 14.8115 14.8115 15.4948 15.4948 15.5831 15.5831 21.1663 21.1663 27.8880 27.8880 k = 0.0902 0.0521 0.0368 ( 685 PWs) bands (ev): 0.8470 0.8470 10.2650 10.2650 10.2840 10.2840 11.3916 11.3916 11.5353 11.5353 11.7919 11.7919 14.7739 14.7739 15.5881 15.5881 15.6688 15.6688 21.2400 21.2400 27.8975 27.8975 k = 0.0984 0.0568 0.0402 ( 685 PWs) bands (ev): 0.8802 0.8802 10.2401 10.2401 10.2616 10.2616 11.3564 11.3564 11.4987 11.4987 11.7752 11.7752 14.7341 14.7341 15.6871 15.6871 15.7595 15.7595 21.3181 21.3181 27.9033 27.9033 k = 0.1066 0.0615 0.0435 ( 685 PWs) bands (ev): 0.9162 0.9162 10.2121 10.2121 10.2357 10.2357 11.3028 11.3028 11.4798 11.4798 11.7611 11.7611 14.6929 14.6929 15.7911 15.7911 15.8547 15.8547 21.4000 21.4000 27.9040 27.9040 k = 0.1148 0.0663 0.0468 ( 685 PWs) bands (ev): 0.9550 0.9550 10.1808 10.1808 10.2061 10.2061 11.2373 11.2373 11.4729 11.4729 11.7500 11.7500 14.6510 14.6510 15.8992 15.8992 15.9540 15.9540 21.4850 21.4850 27.8982 27.8982 k = 0.1230 0.0710 0.0502 ( 685 PWs) bands (ev): 0.9964 0.9964 10.1464 10.1464 10.1726 10.1726 11.1654 11.1654 11.4728 11.4728 11.7422 11.7422 14.6088 14.6088 16.0110 16.0110 16.0569 16.0569 21.5728 21.5728 27.8844 27.8844 k = 0.1311 0.0757 0.0535 ( 685 PWs) bands (ev): 1.0406 1.0406 10.1090 10.1090 10.1350 10.1350 11.0901 11.0901 11.4772 11.4772 11.7380 11.7380 14.5669 14.5669 16.1259 16.1259 16.1631 16.1631 21.6625 21.6625 27.8610 27.8610 k = 0.1393 0.0805 0.0569 ( 685 PWs) bands (ev): 1.0875 1.0875 10.0687 10.0687 10.0934 10.0934 11.0127 11.0127 11.4851 11.4851 11.7373 11.7373 14.5257 14.5257 16.2435 16.2435 16.2720 16.2720 21.7537 21.7537 27.8267 27.8267 k = 0.1475 0.0852 0.0602 ( 679 PWs) bands (ev): 1.1371 1.1371 10.0257 10.0257 10.0476 10.0476 10.9340 10.9340 11.4960 11.4960 11.7404 11.7404 14.4857 14.4857 16.3636 16.3636 16.3836 16.3836 21.8458 21.8458 27.7806 27.7806 k = 0.1557 0.0899 0.0636 ( 679 PWs) bands (ev): 1.1892 1.1892 9.9802 9.9802 9.9977 9.9977 10.8544 10.8544 11.5098 11.5098 11.7470 11.7470 14.4469 14.4469 16.4855 16.4855 16.4973 16.4973 21.9380 21.9380 27.7220 27.7220 k = 0.1639 0.0946 0.0669 ( 685 PWs) bands (ev): 1.2439 1.2439 9.9327 9.9327 9.9438 9.9438 10.7742 10.7742 11.5261 11.5261 11.7570 11.7570 14.4098 14.4098 16.6092 16.6092 16.6127 16.6127 22.0298 22.0298 27.6511 27.6511 k = 0.1721 0.0994 0.0703 ( 679 PWs) bands (ev): 1.3011 1.3011 9.8833 9.8833 9.8860 9.8860 10.6939 10.6939 11.5449 11.5449 11.7705 11.7705 14.3747 14.3747 16.7301 16.7301 16.7345 16.7345 22.1204 22.1204 27.5685 27.5685 k = 0.1803 0.1041 0.0736 ( 679 PWs) bands (ev): 1.3609 1.3609 9.8242 9.8242 9.8324 9.8324 10.6136 10.6136 11.5661 11.5661 11.7870 11.7870 14.3417 14.3417 16.8487 16.8487 16.8608 16.8608 22.2091 22.2091 27.4752 27.4752 k = 0.1885 0.1088 0.0770 ( 679 PWs) bands (ev): 1.4230 1.4230 9.7588 9.7588 9.7803 9.7803 10.5336 10.5336 11.5894 11.5894 11.8065 11.8065 14.3110 14.3110 16.9683 16.9683 16.9880 16.9880 22.2950 22.2950 27.3730 27.3730 k = 0.1967 0.1136 0.0803 ( 685 PWs) bands (ev): 1.4876 1.4876 9.6896 9.6896 9.7272 9.7272 10.4541 10.4541 11.6148 11.6148 11.8287 11.8287 14.2826 14.2826 17.0888 17.0888 17.1159 17.1159 22.3773 22.3773 27.2640 27.2640 k = 0.2049 0.1183 0.0837 ( 685 PWs) bands (ev): 1.5545 1.5545 9.6169 9.6169 9.6735 9.6735 10.3754 10.3754 11.6420 11.6420 11.8535 11.8535 14.2569 14.2569 17.2100 17.2100 17.2443 17.2443 22.4552 22.4552 27.1503 27.1503 k = 0.2131 0.1230 0.0870 ( 679 PWs) bands (ev): 1.6237 1.6237 9.5408 9.5408 9.6194 9.6194 10.2976 10.2976 11.6710 11.6710 11.8805 11.8805 14.2338 14.2338 17.3316 17.3316 17.3731 17.3731 22.5276 22.5276 27.0345 27.0345 k = 0.2213 0.1278 0.0904 ( 679 PWs) bands (ev): 1.6952 1.6952 9.4614 9.4614 9.5650 9.5650 10.2210 10.2210 11.7015 11.7015 11.9096 11.9096 14.2134 14.2134 17.4535 17.4535 17.5019 17.5019 22.5933 22.5933 26.9189 26.9189 k = 0.2295 0.1325 0.0937 ( 679 PWs) bands (ev): 1.7688 1.7688 9.3787 9.3787 9.5108 9.5108 10.1458 10.1458 11.7333 11.7333 11.9406 11.9406 14.1957 14.1957 17.5754 17.5754 17.6307 17.6307 22.6513 22.6513 26.8059 26.8059 k = 0.2377 0.1372 0.0970 ( 679 PWs) bands (ev): 1.8446 1.8446 9.2929 9.2929 9.4568 9.4568 10.0723 10.0723 11.7665 11.7665 11.9733 11.9733 14.1806 14.1806 17.6971 17.6971 17.7592 17.7592 22.7003 22.7003 26.6977 26.6977 k = 0.2459 0.1420 0.1004 ( 679 PWs) bands (ev): 1.9224 1.9224 9.2041 9.2041 9.4033 9.4033 10.0005 10.0005 11.8006 11.8006 12.0074 12.0074 14.1683 14.1683 17.8185 17.8185 17.8873 17.8873 22.7392 22.7392 26.5966 26.5966 k = 0.2541 0.1467 0.1037 ( 679 PWs) bands (ev): 2.0022 2.0022 9.1125 9.1125 9.3503 9.3503 9.9306 9.9306 11.8357 11.8357 12.0429 12.0429 14.1585 14.1585 17.9393 17.9393 18.0147 18.0147 22.7669 22.7669 26.5044 26.5044 k = 0.2623 0.1514 0.1071 ( 682 PWs) bands (ev): 2.0839 2.0839 9.0181 9.0181 9.2981 9.2981 9.8627 9.8627 11.8716 11.8716 12.0794 12.0794 14.1513 14.1513 18.0594 18.0594 18.1414 18.1414 22.7821 22.7821 26.4229 26.4229 k = 0.2705 0.1562 0.1104 ( 682 PWs) bands (ev): 2.1674 2.1674 8.9214 8.9214 9.2468 9.2468 9.7969 9.7969 11.9081 11.9081 12.1168 12.1168 14.1467 14.1467 18.1786 18.1786 18.2670 18.2670 22.7844 22.7844 26.3535 26.3535 k = 0.2787 0.1609 0.1138 ( 682 PWs) bands (ev): 2.2527 2.2527 8.8223 8.8223 9.1966 9.1966 9.7333 9.7333 11.9450 11.9450 12.1550 12.1550 14.1445 14.1445 18.2967 18.2967 18.3915 18.3915 22.7734 22.7734 26.2971 26.2971 k = 0.2869 0.1656 0.1171 ( 682 PWs) bands (ev): 2.3397 2.3397 8.7212 8.7212 9.1474 9.1474 9.6720 9.6720 11.9822 11.9822 12.1937 12.1937 14.1447 14.1447 18.4135 18.4135 18.5147 18.5147 22.7488 22.7488 26.2542 26.2542 k = 0.2951 0.1704 0.1205 ( 682 PWs) bands (ev): 2.4282 2.4282 8.6182 8.6182 9.0996 9.0996 9.6130 9.6130 12.0196 12.0196 12.2327 12.2327 14.1472 14.1472 18.5288 18.5288 18.6364 18.6364 22.7112 22.7112 26.2246 26.2246 k = 0.3033 0.1751 0.1238 ( 682 PWs) bands (ev): 2.5182 2.5182 8.5136 8.5136 9.0530 9.0530 9.5562 9.5562 12.0570 12.0570 12.2720 12.2720 14.1517 14.1517 18.6424 18.6424 18.7563 18.7563 22.6614 22.6614 26.2080 26.2080 k = 0.3115 0.1798 0.1272 ( 682 PWs) bands (ev): 2.6095 2.6095 8.4075 8.4075 9.0078 9.0078 9.5017 9.5017 12.0943 12.0943 12.3113 12.3113 14.1583 14.1583 18.7541 18.7541 18.8744 18.8744 22.6005 22.6005 26.2034 26.2034 k = 0.3197 0.1846 0.1305 ( 685 PWs) bands (ev): 2.7022 2.7022 8.3002 8.3002 8.9642 8.9642 9.4496 9.4496 12.1314 12.1314 12.3505 12.3505 14.1667 14.1667 18.8637 18.8637 18.9903 18.9903 22.5299 22.5299 26.2096 26.2096 k = 0.3279 0.1893 0.1339 ( 685 PWs) bands (ev): 2.7959 2.7959 8.1920 8.1920 8.9221 8.9221 9.3997 9.3997 12.1680 12.1680 12.3894 12.3894 14.1768 14.1768 18.9710 18.9710 19.1040 19.1040 22.4513 22.4513 26.2252 26.2252 k = 0.3361 0.1940 0.1372 ( 685 PWs) bands (ev): 2.8906 2.8906 8.0831 8.0831 8.8816 8.8816 9.3522 9.3522 12.2040 12.2040 12.4279 12.4279 14.1885 14.1885 19.0758 19.0758 19.2151 19.2151 22.3662 22.3662 26.2487 26.2487 k = 0.3443 0.1988 0.1405 ( 685 PWs) bands (ev): 2.9861 2.9861 7.9736 7.9736 8.8428 8.8428 9.3070 9.3070 12.2394 12.2394 12.4657 12.4657 14.2016 14.2016 19.1779 19.1779 19.3235 19.3235 22.2763 22.2763 26.2786 26.2786 k = 0.3525 0.2035 0.1439 ( 685 PWs) bands (ev): 3.0823 3.0823 7.8640 7.8640 8.8057 8.8057 9.2641 9.2641 12.2739 12.2739 12.5028 12.5028 14.2158 14.2158 19.2770 19.2770 19.4290 19.4290 22.1831 22.1831 26.3135 26.3135 k = 0.3607 0.2082 0.1472 ( 679 PWs) bands (ev): 3.1790 3.1790 7.7544 7.7544 8.7704 8.7704 9.2235 9.2235 12.3076 12.3076 12.5389 12.5389 14.2311 14.2311 19.3729 19.3729 19.5312 19.5312 22.0880 22.0880 26.3519 26.3519 k = 0.3689 0.2130 0.1506 ( 682 PWs) bands (ev): 3.2759 3.2759 7.6450 7.6450 8.7369 8.7369 9.1852 9.1852 12.3401 12.3401 12.5739 12.5739 14.2471 14.2471 19.4654 19.4654 19.6300 19.6300 21.9923 21.9923 26.3922 26.3922 k = 0.3770 0.2177 0.1539 ( 679 PWs) bands (ev): 3.3728 3.3728 7.5363 7.5363 8.7053 8.7053 9.1492 9.1492 12.3714 12.3714 12.6077 12.6077 14.2637 14.2637 19.5542 19.5542 19.7251 19.7251 21.8973 21.8973 26.4330 26.4330 k = 0.3852 0.2224 0.1573 ( 679 PWs) bands (ev): 3.4693 3.4693 7.4285 7.4285 8.6756 8.6756 9.1156 9.1156 12.4014 12.4014 12.6401 12.6401 14.2807 14.2807 19.6391 19.6391 19.8162 19.8162 21.8039 21.8039 26.4722 26.4722 k = 0.3934 0.2272 0.1606 ( 679 PWs) bands (ev): 3.5652 3.5652 7.3220 7.3220 8.6478 8.6478 9.0842 9.0842 12.4299 12.4299 12.6709 12.6709 14.2978 14.2978 19.7197 19.7197 19.9031 19.9031 21.7132 21.7132 26.5064 26.5064 k = 0.4016 0.2319 0.1640 ( 679 PWs) bands (ev): 3.6601 3.6601 7.2173 7.2173 8.6219 8.6219 9.0551 9.0551 12.4568 12.4568 12.7001 12.7001 14.3149 14.3149 19.7959 19.7959 19.9853 19.9853 21.6260 21.6260 26.5278 26.5278 k = 0.4098 0.2366 0.1673 ( 682 PWs) bands (ev): 3.7534 3.7534 7.1148 7.1148 8.5980 8.5980 9.0284 9.0284 12.4821 12.4821 12.7275 12.7275 14.3316 14.3316 19.8673 19.8673 20.0627 20.0627 21.5430 21.5430 26.5201 26.5201 k = 0.4180 0.2414 0.1707 ( 682 PWs) bands (ev): 3.8446 3.8446 7.0153 7.0153 8.5762 8.5762 9.0040 9.0040 12.5056 12.5056 12.7530 12.7530 14.3479 14.3479 19.9337 19.9337 20.1349 20.1349 21.4650 21.4650 26.4736 26.4736 k = 0.4262 0.2461 0.1740 ( 682 PWs) bands (ev): 3.9330 3.9330 6.9192 6.9192 8.5563 8.5563 8.9819 8.9819 12.5272 12.5272 12.7764 12.7764 14.3634 14.3634 19.9947 19.9947 20.2016 20.2016 21.3926 21.3926 26.4068 26.4068 k = 0.4344 0.2508 0.1774 ( 682 PWs) bands (ev): 4.0178 4.0178 6.8276 6.8276 8.5385 8.5385 8.9621 8.9621 12.5467 12.5467 12.7976 12.7976 14.3779 14.3779 20.0503 20.0503 20.2624 20.2624 21.3263 21.3263 26.3367 26.3367 k = 0.4426 0.2555 0.1807 ( 682 PWs) bands (ev): 4.0979 4.0979 6.7414 6.7414 8.5228 8.5228 8.9446 8.9446 12.5642 12.5642 12.8167 12.8167 14.3913 14.3913 20.1000 20.1000 20.3171 20.3171 21.2666 21.2666 26.2704 26.2704 k = 0.4508 0.2603 0.1840 ( 682 PWs) bands (ev): 4.1722 4.1722 6.6619 6.6619 8.5091 8.5091 8.9295 8.9295 12.5796 12.5796 12.8333 12.8333 14.4033 14.4033 20.1436 20.1436 20.3653 20.3653 21.2139 21.2139 26.2106 26.2106 k = 0.4590 0.2650 0.1874 ( 694 PWs) bands (ev): 4.2393 4.2393 6.5903 6.5903 8.4975 8.4975 8.9166 8.9166 12.5927 12.5927 12.8475 12.8475 14.4138 14.4138 20.1809 20.1809 20.4067 20.4067 21.1687 21.1687 26.1587 26.1587 k = 0.4672 0.2697 0.1907 ( 700 PWs) bands (ev): 4.2975 4.2975 6.5283 6.5283 8.4880 8.4880 8.9061 8.9061 12.6035 12.6035 12.8593 12.8593 14.4226 14.4226 20.2116 20.2116 20.4409 20.4409 21.1311 21.1311 26.1154 26.1154 k = 0.4754 0.2745 0.1941 ( 700 PWs) bands (ev): 4.3453 4.3453 6.4777 6.4777 8.4806 8.4806 8.8980 8.8980 12.6120 12.6120 12.8685 12.8685 14.4296 14.4296 20.2358 20.2358 20.4679 20.4679 21.1016 21.1016 26.0813 26.0813 k = 0.4836 0.2792 0.1974 ( 700 PWs) bands (ev): 4.3810 4.3810 6.4400 6.4400 8.4753 8.4753 8.8921 8.8921 12.6180 12.6180 12.8751 12.8751 14.4347 14.4347 20.2531 20.2531 20.4874 20.4874 21.0804 21.0804 26.0567 26.0567 k = 0.4918 0.2839 0.2008 ( 700 PWs) bands (ev): 4.4030 4.4030 6.4167 6.4167 8.4721 8.4721 8.8886 8.8886 12.6217 12.6217 12.8791 12.8791 14.4377 14.4377 20.2636 20.2636 20.4992 20.4992 21.0675 21.0675 26.0419 26.0419 k = 0.5000 0.2887 0.2041 ( 700 PWs) bands (ev): 4.4105 4.4105 6.4088 6.4088 8.4711 8.4711 8.8875 8.8875 12.6229 12.6229 12.8804 12.8804 14.4388 14.4388 20.2671 20.2671 20.5031 20.5031 21.0633 21.0633 26.0369 26.0369 k = 0.5000 0.2887 0.2041 ( 700 PWs) bands (ev): 4.4105 4.4105 6.4088 6.4088 8.4711 8.4711 8.8875 8.8875 12.6229 12.6229 12.8804 12.8804 14.4388 14.4388 20.2671 20.2671 20.5031 20.5031 21.0633 21.0633 26.0369 26.0369 k = 0.5029 0.2803 0.2089 ( 700 PWs) bands (ev): 4.4095 4.4095 6.4106 6.4106 8.4721 8.4721 8.8886 8.8886 12.6226 12.6226 12.8802 12.8802 14.4381 14.4381 20.2581 20.2581 20.4948 20.4948 21.0769 21.0769 26.0344 26.0344 k = 0.5058 0.2719 0.2136 ( 700 PWs) bands (ev): 4.4063 4.4063 6.4159 6.4159 8.4751 8.4751 8.8920 8.8920 12.6218 12.6218 12.8797 12.8797 14.4363 14.4363 20.2312 20.2312 20.4725 20.4725 21.1149 21.1149 26.0264 26.0264 k = 0.5087 0.2635 0.2184 ( 698 PWs) bands (ev): 4.4010 4.4010 6.4248 6.4248 8.4800 8.4800 8.8976 8.8976 12.6204 12.6204 12.8789 12.8789 14.4332 14.4332 20.1870 20.1870 20.4418 20.4418 21.1713 21.1713 26.0117 26.0117 k = 0.5116 0.2551 0.2231 ( 690 PWs) bands (ev): 4.3937 4.3937 6.4372 6.4372 8.4870 8.4870 8.9054 8.9054 12.6184 12.6184 12.8778 12.8778 14.4289 14.4289 20.1274 20.1274 20.4066 20.4066 21.2404 21.2404 25.9886 25.9886 k = 0.5145 0.2467 0.2279 ( 684 PWs) bands (ev): 4.3844 4.3844 6.4530 6.4530 8.4958 8.4958 8.9154 8.9154 12.6160 12.6160 12.8764 12.8764 14.4234 14.4234 20.0553 20.0553 20.3681 20.3681 21.3183 21.3183 25.9556 25.9556 k = 0.5174 0.2383 0.2326 ( 687 PWs) bands (ev): 4.3731 4.3731 6.4723 6.4723 8.5064 8.5064 8.9274 8.9274 12.6131 12.6131 12.8748 12.8748 14.4168 14.4168 19.9730 19.9730 20.3261 20.3261 21.4024 21.4024 25.9117 25.9117 k = 0.5203 0.2299 0.2374 ( 687 PWs) bands (ev): 4.3600 4.3600 6.4951 6.4951 8.5188 8.5188 8.9415 8.9415 12.6099 12.6099 12.8730 12.8730 14.4092 14.4092 19.8832 19.8832 20.2803 20.2803 21.4912 21.4912 25.8573 25.8573 k = 0.5233 0.2215 0.2421 ( 689 PWs) bands (ev): 4.3451 4.3451 6.5212 6.5212 8.5329 8.5329 8.9575 8.9575 12.6063 12.6063 12.8711 12.8711 14.4006 14.4006 19.7871 19.7871 20.2303 20.2303 21.5839 21.5839 25.7933 25.7933 k = 0.5262 0.2131 0.2468 ( 689 PWs) bands (ev): 4.3286 4.3286 6.5507 6.5507 8.5486 8.5486 8.9754 8.9754 12.6025 12.6025 12.8691 12.8691 14.3910 14.3910 19.6857 19.6857 20.1761 20.1761 21.6797 21.6797 25.7216 25.7216 k = 0.5291 0.2048 0.2516 ( 685 PWs) bands (ev): 4.3105 4.3105 6.5835 6.5835 8.5659 8.5659 8.9950 8.9950 12.5986 12.5986 12.8670 12.8670 14.3807 14.3807 19.5797 19.5797 20.1177 20.1177 21.7783 21.7783 25.6440 25.6440 k = 0.5320 0.1964 0.2563 ( 685 PWs) bands (ev): 4.2909 4.2909 6.6195 6.6195 8.5846 8.5846 9.0163 9.0163 12.5947 12.5947 12.8650 12.8650 14.3696 14.3696 19.4695 19.4695 20.0552 20.0552 21.8793 21.8793 25.5622 25.5622 k = 0.5349 0.1880 0.2611 ( 687 PWs) bands (ev): 4.2701 4.2701 6.6587 6.6587 8.6046 8.6046 9.0391 9.0391 12.5908 12.5908 12.8630 12.8630 14.3579 14.3579 19.3553 19.3553 19.9886 19.9886 21.9823 21.9823 25.4777 25.4777 k = 0.5378 0.1796 0.2658 ( 683 PWs) bands (ev): 4.2480 4.2480 6.7010 6.7010 8.6260 8.6260 9.0633 9.0633 12.5871 12.5871 12.8611 12.8611 14.3458 14.3458 19.2375 19.2375 19.9182 19.9182 22.0870 22.0870 25.3920 25.3920 k = 0.5407 0.1712 0.2706 ( 681 PWs) bands (ev): 4.2248 4.2248 6.7462 6.7462 8.6484 8.6484 9.0887 9.0887 12.5836 12.5836 12.8593 12.8593 14.3334 14.3334 19.1163 19.1163 19.8444 19.8444 22.1928 22.1928 25.3063 25.3063 k = 0.5436 0.1628 0.2753 ( 682 PWs) bands (ev): 4.2007 4.2007 6.7945 6.7945 8.6719 8.6719 9.1153 9.1153 12.5806 12.5806 12.8575 12.8575 14.3208 14.3208 18.9917 18.9917 19.7671 19.7671 22.2994 22.2994 25.2215 25.2215 k = 0.5465 0.1544 0.2801 ( 682 PWs) bands (ev): 4.1757 4.1757 6.8455 6.8455 8.6964 8.6964 9.1429 9.1429 12.5781 12.5781 12.8559 12.8559 14.3083 14.3083 18.8642 18.8642 19.6868 19.6868 22.4059 22.4059 25.1390 25.1390 k = 0.5494 0.1460 0.2848 ( 686 PWs) bands (ev): 4.1499 4.1499 6.8993 6.8993 8.7217 8.7217 9.1714 9.1714 12.5761 12.5761 12.8543 12.8543 14.2960 14.2960 18.7337 18.7337 19.6036 19.6036 22.5117 22.5117 25.0596 25.0596 k = 0.5523 0.1376 0.2896 ( 686 PWs) bands (ev): 4.1236 4.1236 6.9557 6.9557 8.7477 8.7477 9.2008 9.2008 12.5748 12.5748 12.8528 12.8528 14.2842 14.2842 18.6009 18.6009 19.5178 19.5178 22.6156 22.6156 24.9849 24.9849 k = 0.5552 0.1292 0.2943 ( 688 PWs) bands (ev): 4.0966 4.0966 7.0146 7.0146 8.7744 8.7744 9.2308 9.2308 12.5742 12.5742 12.8514 12.8514 14.2731 14.2731 18.4657 18.4657 19.4295 19.4295 22.7162 22.7162 24.9161 24.9161 k = 0.5581 0.1208 0.2991 ( 687 PWs) bands (ev): 4.0693 4.0693 7.0759 7.0759 8.8016 8.8016 9.2614 9.2614 12.5743 12.5743 12.8499 12.8499 14.2629 14.2629 18.3286 18.3286 19.3392 19.3392 22.8120 22.8120 24.8551 24.8551 k = 0.5610 0.1124 0.3038 ( 689 PWs) bands (ev): 4.0417 4.0417 7.1393 7.1393 8.8292 8.8292 9.2926 9.2926 12.5752 12.5752 12.8484 12.8484 14.2539 14.2539 18.1897 18.1897 19.2468 19.2468 22.9008 22.9008 24.8039 24.8039 k = 0.5640 0.1041 0.3086 ( 689 PWs) bands (ev): 4.0138 4.0138 7.2049 7.2049 8.8571 8.8571 9.3242 9.3242 12.5768 12.5768 12.8468 12.8468 14.2463 14.2463 18.0494 18.0494 19.1527 19.1527 22.9800 22.9800 24.7649 24.7649 k = 0.5669 0.0957 0.3133 ( 689 PWs) bands (ev): 3.9858 3.9858 7.2722 7.2722 8.8853 8.8853 9.3563 9.3563 12.5792 12.5792 12.8450 12.8450 14.2406 14.2406 17.9081 17.9081 19.0569 19.0569 23.0470 23.0470 24.7408 24.7408 k = 0.5698 0.0873 0.3181 ( 690 PWs) bands (ev): 3.9577 3.9577 7.3413 7.3413 8.9135 8.9135 9.3889 9.3889 12.5822 12.5822 12.8429 12.8429 14.2368 14.2368 17.7662 17.7662 18.9597 18.9597 23.0990 23.0990 24.7341 24.7341 k = 0.5727 0.0789 0.3228 ( 688 PWs) bands (ev): 3.9296 3.9296 7.4118 7.4118 8.9417 8.9417 9.4219 9.4219 12.5857 12.5857 12.8406 12.8406 14.2353 14.2353 17.6240 17.6240 18.8613 18.8613 23.1339 23.1339 24.7467 24.7467 k = 0.5756 0.0705 0.3275 ( 688 PWs) bands (ev): 3.9017 3.9017 7.4835 7.4835 8.9698 8.9698 9.4553 9.4553 12.5896 12.5896 12.8380 12.8380 14.2363 14.2363 17.4819 17.4819 18.7616 18.7616 23.1506 23.1506 24.7797 24.7797 k = 0.5785 0.0621 0.3323 ( 688 PWs) bands (ev): 3.8738 3.8738 7.5562 7.5562 8.9977 8.9977 9.4892 9.4892 12.5937 12.5937 12.8352 12.8352 14.2400 14.2400 17.3406 17.3406 18.6610 18.6610 23.1493 23.1493 24.8323 24.8323 k = 0.5814 0.0537 0.3370 ( 686 PWs) bands (ev): 3.8462 3.8462 7.6296 7.6296 9.0254 9.0254 9.5236 9.5236 12.5977 12.5977 12.8322 12.8322 14.2465 14.2465 17.2004 17.2004 18.5594 18.5594 23.1317 23.1317 24.9028 24.9028 k = 0.5843 0.0453 0.3418 ( 685 PWs) bands (ev): 3.8189 3.8189 7.7034 7.7034 9.0528 9.0528 9.5585 9.5585 12.6015 12.6015 12.8291 12.8291 14.2558 14.2558 17.0620 17.0620 18.4572 18.4572 23.0999 23.0999 24.9887 24.9887 k = 0.5872 0.0369 0.3465 ( 689 PWs) bands (ev): 3.7918 3.7918 7.7772 7.7772 9.0799 9.0799 9.5939 9.5939 12.6046 12.6046 12.8263 12.8263 14.2679 14.2679 16.9259 16.9259 18.3543 18.3543 23.0565 23.0565 25.0872 25.0872 k = 0.5901 0.0285 0.3513 ( 691 PWs) bands (ev): 3.7651 3.7651 7.8507 7.8507 9.1066 9.1066 9.6299 9.6299 12.6066 12.6066 12.8240 12.8240 14.2826 14.2826 16.7931 16.7931 18.2509 18.2509 23.0038 23.0038 25.1955 25.1955 k = 0.5930 0.0201 0.3560 ( 691 PWs) bands (ev): 3.7388 3.7388 7.9236 7.9236 9.1329 9.1329 9.6664 9.6664 12.6073 12.6073 12.8226 12.8226 14.2994 14.2994 16.6643 16.6643 18.1472 18.1472 22.9439 22.9439 25.3115 25.3115 k = 0.5959 0.0117 0.3608 ( 691 PWs) bands (ev): 3.7130 3.7130 7.9955 7.9955 9.1589 9.1589 9.7036 9.7036 12.6063 12.6063 12.8224 12.8224 14.3180 14.3180 16.5404 16.5404 18.0432 18.0432 22.8782 22.8782 25.4332 25.4332 k = 0.5988 0.0034 0.3655 ( 693 PWs) bands (ev): 3.6875 3.6875 8.0659 8.0659 9.1845 9.1845 9.7413 9.7413 12.6034 12.6034 12.8238 12.8238 14.3374 14.3374 16.4227 16.4227 17.9391 17.9391 22.8081 22.8081 25.5589 25.5589 k = 0.6017-0.0050 0.3703 ( 695 PWs) bands (ev): 3.6626 3.6626 8.1345 8.1345 9.2097 9.2097 9.7797 9.7797 12.5984 12.5984 12.8269 12.8269 14.3569 14.3569 16.3123 16.3123 17.8350 17.8350 22.7346 22.7346 25.6871 25.6871 k = 0.6047-0.0134 0.3750 ( 695 PWs) bands (ev): 3.6381 3.6381 8.2009 8.2009 9.2345 9.2345 9.8186 9.8186 12.5917 12.5917 12.8318 12.8318 14.3751 14.3751 16.2109 16.2109 17.7311 17.7311 22.6586 22.6586 25.8167 25.8167 k = 0.6076-0.0218 0.3798 ( 694 PWs) bands (ev): 3.6142 3.6142 8.2648 8.2648 9.2587 9.2587 9.8581 9.8581 12.5835 12.5835 12.8384 12.8384 14.3906 14.3906 16.1201 16.1201 17.6275 17.6275 22.5806 22.5806 25.9464 25.9464 k = 0.6105-0.0302 0.3845 ( 692 PWs) bands (ev): 3.5907 3.5907 8.3257 8.3257 9.2824 9.2824 9.8982 9.8982 12.5742 12.5742 12.8464 12.8464 14.4017 14.4017 16.0419 16.0419 17.5244 17.5244 22.5011 22.5011 26.0750 26.0750 k = 0.6134-0.0386 0.3893 ( 692 PWs) bands (ev): 3.5677 3.5677 8.3834 8.3834 9.3051 9.3051 9.9387 9.9387 12.5645 12.5645 12.8555 12.8555 14.4067 14.4067 15.9782 15.9782 17.4218 17.4218 22.4205 22.4205 26.2009 26.2009 k = 0.6163-0.0470 0.3940 ( 692 PWs) bands (ev): 3.5453 3.5453 8.4376 8.4376 9.3268 9.3268 9.9797 9.9797 12.5547 12.5547 12.8654 12.8654 14.4043 14.4043 15.9305 15.9305 17.3199 17.3199 22.3391 22.3391 26.3219 26.3219 k = 0.6192-0.0554 0.3988 ( 692 PWs) bands (ev): 3.5233 3.5233 8.4883 8.4883 9.3469 9.3469 10.0212 10.0212 12.5455 12.5455 12.8758 12.8758 14.3933 14.3933 15.9003 15.9003 17.2191 17.2191 22.2573 22.2573 26.4339 26.4339 k = 0.6221-0.0638 0.4035 ( 694 PWs) bands (ev): 3.5017 3.5017 8.5354 8.5354 9.3652 9.3652 10.0630 10.0630 12.5374 12.5374 12.8865 12.8865 14.3736 14.3736 15.8877 15.8877 17.1195 17.1195 22.1753 22.1753 26.5292 26.5292 k = 0.6250-0.0722 0.4082 ( 694 PWs) bands (ev): 3.4806 3.4806 8.5788 8.5788 9.3813 9.3813 10.1050 10.1050 12.5306 12.5306 12.8971 12.8971 14.3458 14.3458 15.8924 15.8924 17.0213 17.0213 22.0934 22.0934 26.5959 26.5959 k = 0.6250-0.0722 0.4082 ( 694 PWs) bands (ev): 3.4806 3.4806 8.5788 8.5788 9.3813 9.3813 10.1050 10.1050 12.5306 12.5306 12.8971 12.8971 14.3458 14.3458 15.8924 15.8924 17.0213 17.0213 22.0934 22.0934 26.5959 26.5959 k = 0.6200-0.0693 0.4164 ( 694 PWs) bands (ev): 3.4809 3.4809 8.5798 8.5798 9.3807 9.3807 10.1023 10.1023 12.5346 12.5346 12.8986 12.8986 14.3451 14.3451 15.8918 15.8918 17.0151 17.0151 22.1005 22.1005 26.5959 26.5959 k = 0.6150-0.0664 0.4246 ( 693 PWs) bands (ev): 3.4818 3.4818 8.5826 8.5826 9.3789 9.3789 10.0941 10.0941 12.5468 12.5468 12.9032 12.9032 14.3430 14.3430 15.8898 15.8898 16.9967 16.9967 22.1217 22.1217 26.5959 26.5959 k = 0.6100-0.0635 0.4327 ( 693 PWs) bands (ev): 3.4832 3.4832 8.5873 8.5873 9.3760 9.3760 10.0808 10.0808 12.5664 12.5664 12.9110 12.9110 14.3396 14.3396 15.8865 15.8865 16.9664 16.9664 22.1565 22.1565 26.5960 26.5960 k = 0.6050-0.0606 0.4409 ( 693 PWs) bands (ev): 3.4852 3.4852 8.5939 8.5939 9.3720 9.3720 10.0628 10.0628 12.5929 12.5929 12.9223 12.9223 14.3348 14.3348 15.8819 15.8819 16.9249 16.9249 22.2041 22.2041 26.5962 26.5962 k = 0.6000-0.0577 0.4491 ( 693 PWs) bands (ev): 3.4877 3.4877 8.6022 8.6022 9.3669 9.3669 10.0405 10.0405 12.6252 12.6252 12.9376 12.9376 14.3287 14.3287 15.8759 15.8759 16.8733 16.8733 22.2635 22.2635 26.5964 26.5964 k = 0.5950-0.0548 0.4572 ( 693 PWs) bands (ev): 3.4906 3.4906 8.6123 8.6123 9.3607 9.3607 10.0146 10.0146 12.6617 12.6617 12.9576 12.9576 14.3213 14.3213 15.8684 15.8684 16.8127 16.8127 22.3336 22.3336 26.5967 26.5967 k = 0.5900-0.0520 0.4654 ( 691 PWs) bands (ev): 3.4941 3.4941 8.6241 8.6241 9.3535 9.3535 9.9857 9.9857 12.7009 12.7009 12.9833 12.9833 14.3127 14.3127 15.8593 15.8593 16.7443 16.7443 22.4130 22.4130 26.5973 26.5973 k = 0.5850-0.0491 0.4736 ( 693 PWs) bands (ev): 3.4979 3.4979 8.6374 8.6374 9.3455 9.3455 9.9543 9.9543 12.7406 12.7406 13.0157 13.0157 14.3029 14.3029 15.8486 15.8486 16.6693 16.6693 22.5004 22.5004 26.5980 26.5980 k = 0.5800-0.0462 0.4817 ( 693 PWs) bands (ev): 3.5021 3.5021 8.6522 8.6522 9.3365 9.3365 9.9213 9.9213 12.7791 12.7791 13.0559 13.0559 14.2920 14.2920 15.8360 15.8360 16.5894 16.5894 22.5943 22.5943 26.5991 26.5991 k = 0.5750-0.0433 0.4899 ( 690 PWs) bands (ev): 3.5066 3.5066 8.6683 8.6683 9.3269 9.3269 9.8871 9.8871 12.8150 12.8150 13.1043 13.1043 14.2801 14.2801 15.8213 15.8213 16.5060 16.5060 22.6932 22.6932 26.6007 26.6007 k = 0.5700-0.0404 0.4981 ( 691 PWs) bands (ev): 3.5114 3.5114 8.6855 8.6855 9.3167 9.3167 9.8524 9.8524 12.8478 12.8478 13.1606 13.1606 14.2674 14.2674 15.8041 15.8041 16.4206 16.4206 22.7956 22.7956 26.6027 26.6027 k = 0.5650-0.0375 0.5062 ( 691 PWs) bands (ev): 3.5164 3.5164 8.7037 8.7037 9.3060 9.3060 9.8176 9.8176 12.8776 12.8776 13.2235 13.2235 14.2539 14.2539 15.7839 15.7839 16.3349 16.3349 22.9000 22.9000 26.6053 26.6053 k = 0.5600-0.0346 0.5144 ( 691 PWs) bands (ev): 3.5214 3.5214 8.7227 8.7227 9.2950 9.2950 9.7832 9.7832 12.9050 12.9050 13.2915 13.2915 14.2398 14.2398 15.7601 15.7601 16.2510 16.2510 23.0049 23.0049 26.6086 26.6086 k = 0.5550-0.0318 0.5226 ( 694 PWs) bands (ev): 3.5265 3.5265 8.7421 8.7421 9.2840 9.2840 9.7496 9.7496 12.9305 12.9305 13.3630 13.3630 14.2254 14.2254 15.7317 15.7317 16.1709 16.1709 23.1087 23.1087 26.6127 26.6127 k = 0.5500-0.0289 0.5307 ( 694 PWs) bands (ev): 3.5316 3.5316 8.7617 8.7617 9.2732 9.2732 9.7173 9.7173 12.9544 12.9544 13.4364 13.4364 14.2110 14.2110 15.6978 15.6978 16.0968 16.0968 23.2101 23.2101 26.6177 26.6177 k = 0.5450-0.0260 0.5389 ( 698 PWs) bands (ev): 3.5366 3.5366 8.7811 8.7811 9.2630 9.2630 9.6864 9.6864 12.9770 12.9770 13.5099 13.5099 14.1970 14.1970 15.6577 15.6577 16.0307 16.0307 23.3073 23.3073 26.6237 26.6237 k = 0.5400-0.0231 0.5471 ( 694 PWs) bands (ev): 3.5414 3.5414 8.7998 8.7998 9.2535 9.2535 9.6575 9.6575 12.9983 12.9983 13.5820 13.5820 14.1838 14.1838 15.6118 15.6118 15.9740 15.9740 23.3992 23.3992 26.6306 26.6306 k = 0.5350-0.0202 0.5552 ( 694 PWs) bands (ev): 3.5459 3.5459 8.8174 8.8174 9.2453 9.2453 9.6306 9.6306 13.0182 13.0182 13.6506 13.6506 14.1721 14.1721 15.5616 15.5616 15.9266 15.9266 23.4842 23.4842 26.6383 26.6383 k = 0.5300-0.0173 0.5634 ( 694 PWs) bands (ev): 3.5501 3.5501 8.8335 8.8335 9.2385 9.2385 9.6061 9.6061 13.0366 13.0366 13.7138 13.7138 14.1625 14.1625 15.5100 15.5100 15.8875 15.8875 23.5609 23.5609 26.6467 26.6467 k = 0.5250-0.0144 0.5715 ( 696 PWs) bands (ev): 3.5539 3.5539 8.8475 8.8475 9.2334 9.2334 9.5844 9.5844 13.0532 13.0532 13.7692 13.7692 14.1559 14.1559 15.4605 15.4605 15.8550 15.8550 23.6280 23.6280 26.6556 26.6556 k = 0.5200-0.0115 0.5797 ( 696 PWs) bands (ev): 3.5571 3.5571 8.8591 8.8591 9.2302 9.2302 9.5657 9.5657 13.0676 13.0676 13.8147 13.8147 14.1527 14.1527 15.4166 15.4166 15.8282 15.8282 23.6846 23.6846 26.6646 26.6646 k = 0.5150-0.0087 0.5879 ( 696 PWs) bands (ev): 3.5598 3.5598 8.8679 8.8679 9.2286 9.2286 9.5504 9.5504 13.0795 13.0795 13.8488 13.8488 14.1529 14.1529 15.3811 15.3811 15.8063 15.8063 23.7295 23.7295 26.6731 26.6731 k = 0.5100-0.0058 0.5960 ( 696 PWs) bands (ev): 3.5617 3.5617 8.8740 8.8740 9.2283 9.2283 9.5390 9.5390 13.0885 13.0885 13.8713 13.8713 14.1553 14.1553 15.3560 15.3560 15.7893 15.7893 23.7620 23.7620 26.6804 26.6804 k = 0.5050-0.0029 0.6042 ( 696 PWs) bands (ev): 3.5630 3.5630 8.8775 8.8775 9.2286 9.2286 9.5320 9.5320 13.0941 13.0941 13.8835 13.8835 14.1578 14.1578 15.3419 15.3419 15.7779 15.7779 23.7817 23.7817 26.6856 26.6856 k = 0.5000 0.0000 0.6124 ( 700 PWs) bands (ev): 3.5634 3.5634 8.8785 8.8785 9.2289 9.2289 9.5295 9.5295 13.0960 13.0960 13.8872 13.8872 14.1588 14.1588 15.3378 15.3378 15.7736 15.7736 23.7883 23.7883 26.6875 26.6875 k = 0.5000 0.0000 0.6124 ( 700 PWs) bands (ev): 3.5634 3.5634 8.8785 8.8785 9.2289 9.2289 9.5295 9.5295 13.0960 13.0960 13.8872 13.8872 14.1588 14.1588 15.3378 15.3378 15.7736 15.7736 23.7883 23.7883 26.6875 26.6875 k = 0.5000 0.0058 0.6042 ( 696 PWs) bands (ev): 3.5641 3.5641 8.8735 8.8735 9.2278 9.2278 9.5322 9.5322 13.0922 13.0922 13.8814 13.8814 14.1581 14.1581 15.3477 15.3477 15.7809 15.7809 23.7893 23.7893 26.6809 26.6809 k = 0.5000 0.0115 0.5960 ( 694 PWs) bands (ev): 3.5662 3.5662 8.8585 8.8585 9.2247 9.2247 9.5399 9.5399 13.0812 13.0812 13.8645 13.8645 14.1560 14.1560 15.3769 15.3769 15.8024 15.8024 23.7921 23.7921 26.6602 26.6602 k = 0.5000 0.0173 0.5879 ( 692 PWs) bands (ev): 3.5696 3.5696 8.8341 8.8341 9.2201 9.2201 9.5514 9.5514 13.0635 13.0635 13.8375 13.8375 14.1528 14.1528 15.4239 15.4239 15.8377 15.8377 23.7968 23.7968 26.6234 26.6234 k = 0.5000 0.0231 0.5797 ( 692 PWs) bands (ev): 3.5744 3.5744 8.8012 8.8012 9.2146 9.2146 9.5652 9.5652 13.0400 13.0400 13.8021 13.8021 14.1489 14.1489 15.4866 15.4866 15.8860 15.8860 23.8034 23.8034 26.5687 26.5687 k = 0.5000 0.0289 0.5715 ( 692 PWs) bands (ev): 3.5806 3.5806 8.7609 8.7609 9.2086 9.2086 9.5800 9.5800 13.0119 13.0119 13.7600 13.7600 14.1446 14.1446 15.5626 15.5626 15.9464 15.9464 23.8118 23.8118 26.4958 26.4958 k = 0.5000 0.0346 0.5634 ( 692 PWs) bands (ev): 3.5881 3.5881 8.7142 8.7142 9.2024 9.2024 9.5944 9.5944 12.9803 12.9803 13.7127 13.7127 14.1403 14.1403 15.6495 15.6495 16.0181 16.0181 23.8222 23.8222 26.4062 26.4062 k = 0.5000 0.0404 0.5552 ( 692 PWs) bands (ev): 3.5970 3.5970 8.6621 8.6621 9.1959 9.1959 9.6076 9.6076 12.9467 12.9467 13.6617 13.6617 14.1363 14.1363 15.7451 15.7451 16.1003 16.1003 23.8345 23.8345 26.3024 26.3024 k = 0.5000 0.0462 0.5471 ( 692 PWs) bands (ev): 3.6071 3.6071 8.6054 8.6054 9.1890 9.1890 9.6188 9.6188 12.9120 12.9120 13.6083 13.6083 14.1327 14.1327 15.8473 15.8473 16.1921 16.1921 23.8486 23.8486 26.1873 26.1873 k = 0.5000 0.0520 0.5389 ( 694 PWs) bands (ev): 3.6185 3.6185 8.5449 8.5449 9.1817 9.1817 9.6273 9.6273 12.8775 12.8775 13.5534 13.5534 14.1298 14.1298 15.9545 15.9545 16.2928 16.2928 23.8647 23.8647 26.0631 26.0631 k = 0.5000 0.0577 0.5307 ( 690 PWs) bands (ev): 3.6312 3.6312 8.4812 8.4812 9.1737 9.1737 9.6330 9.6330 12.8439 12.8439 13.4979 13.4979 14.1276 14.1276 16.0652 16.0652 16.4020 16.4020 23.8827 23.8827 25.9321 25.9321 k = 0.5000 0.0635 0.5226 ( 692 PWs) bands (ev): 3.6451 3.6451 8.4149 8.4149 9.1650 9.1650 9.6355 9.6355 12.8119 12.8119 13.4425 13.4425 14.1261 14.1261 16.1783 16.1783 16.5186 16.5186 23.9026 23.9026 25.7956 25.7956 k = 0.5000 0.0693 0.5144 ( 690 PWs) bands (ev): 3.6602 3.6602 8.3463 8.3463 9.1555 9.1555 9.6348 9.6348 12.7821 12.7821 13.3878 13.3878 14.1255 14.1255 16.2932 16.2932 16.6422 16.6422 23.9243 23.9243 25.6551 25.6551 k = 0.5000 0.0751 0.5062 ( 690 PWs) bands (ev): 3.6765 3.6765 8.2760 8.2760 9.1449 9.1449 9.6309 9.6309 12.7549 12.7549 13.3344 13.3344 14.1256 14.1256 16.4092 16.4092 16.7717 16.7717 23.9477 23.9477 25.5118 25.5118 k = 0.5000 0.0808 0.4981 ( 692 PWs) bands (ev): 3.6939 3.6939 8.2042 8.2042 9.1332 9.1332 9.6237 9.6237 12.7303 12.7303 13.2827 13.2827 14.1266 14.1266 16.5262 16.5262 16.9063 16.9063 23.9728 23.9728 25.3666 25.3666 k = 0.5000 0.0866 0.4899 ( 692 PWs) bands (ev): 3.7123 3.7123 8.1312 8.1312 9.1204 9.1204 9.6135 9.6135 12.7085 12.7085 13.2331 13.2331 14.1284 14.1284 16.6439 16.6439 17.0450 17.0450 23.9992 23.9992 25.2206 25.2206 k = 0.5000 0.0924 0.4817 ( 692 PWs) bands (ev): 3.7318 3.7318 8.0574 8.0574 9.1063 9.1063 9.6005 9.6005 12.6895 12.6895 13.1859 13.1859 14.1311 14.1311 16.7623 16.7623 17.1869 17.1869 24.0263 24.0263 25.0750 25.0750 k = 0.5000 0.0981 0.4736 ( 692 PWs) bands (ev): 3.7523 3.7523 7.9830 7.9830 9.0910 9.0910 9.5849 9.5849 12.6729 12.6729 13.1415 13.1415 14.1346 14.1346 16.8814 16.8814 17.3313 17.3313 24.0534 24.0534 24.9313 24.9313 k = 0.5000 0.1039 0.4654 ( 694 PWs) bands (ev): 3.7736 3.7736 7.9082 7.9082 9.0742 9.0742 9.5670 9.5670 12.6588 12.6588 13.1002 13.1002 14.1390 14.1390 17.0012 17.0012 17.4773 17.4773 24.0783 24.0783 24.7918 24.7918 k = 0.5000 0.1097 0.4572 ( 692 PWs) bands (ev): 3.7959 3.7959 7.8334 7.8334 9.0562 9.0562 9.5469 9.5469 12.6466 12.6466 13.0621 13.0621 14.1442 14.1442 17.1216 17.1216 17.6244 17.6244 24.0969 24.0969 24.6614 24.6614 k = 0.5000 0.1155 0.4491 ( 692 PWs) bands (ev): 3.8189 3.8189 7.7588 7.7588 9.0369 9.0369 9.5251 9.5251 12.6362 12.6362 13.0274 13.0274 14.1503 14.1503 17.2425 17.2425 17.7718 17.7718 24.0999 24.0999 24.5497 24.5497 k = 0.5000 0.1212 0.4409 ( 686 PWs) bands (ev): 3.8427 3.8427 7.6845 7.6845 9.0164 9.0164 9.5016 9.5016 12.6272 12.6272 12.9963 12.9963 14.1573 14.1573 17.3640 17.3640 17.9191 17.9191 24.0703 24.0703 24.4742 24.4742 k = 0.5000 0.1270 0.4327 ( 686 PWs) bands (ev): 3.8671 3.8671 7.6108 7.6108 8.9947 8.9947 9.4768 9.4768 12.6194 12.6194 12.9688 12.9688 14.1651 14.1651 17.4857 17.4857 18.0654 18.0654 23.9960 23.9960 24.4470 24.4470 k = 0.5000 0.1328 0.4246 ( 682 PWs) bands (ev): 3.8921 3.8921 7.5378 7.5378 8.9719 8.9719 9.4508 9.4508 12.6124 12.6124 12.9450 12.9450 14.1738 14.1738 17.6078 17.6078 18.2105 18.2105 23.8878 23.8878 24.4580 24.4580 k = 0.5000 0.1386 0.4164 ( 682 PWs) bands (ev): 3.9176 3.9176 7.4659 7.4659 8.9481 8.9481 9.4239 9.4239 12.6062 12.6062 12.9247 12.9247 14.1832 14.1832 17.7301 17.7301 18.3538 18.3538 23.7623 23.7623 24.4905 24.4905 k = 0.5000 0.1443 0.4082 ( 682 PWs) bands (ev): 3.9435 3.9435 7.3951 7.3951 8.9236 8.9236 9.3963 9.3963 12.6006 12.6006 12.9077 12.9077 14.1933 14.1933 17.8524 17.8524 18.4948 18.4948 23.6295 23.6295 24.5351 24.5351 k = 0.5000 0.1501 0.4001 ( 682 PWs) bands (ev): 3.9698 3.9698 7.3257 7.3257 8.8984 8.8984 9.3680 9.3680 12.5956 12.5956 12.8940 12.8940 14.2042 14.2042 17.9747 17.9747 18.6332 18.6332 23.4938 23.4938 24.5875 24.5875 k = 0.5000 0.1559 0.3919 ( 682 PWs) bands (ev): 3.9963 3.9963 7.2579 7.2579 8.8727 8.8727 9.3393 9.3393 12.5912 12.5912 12.8831 12.8831 14.2157 14.2157 18.0969 18.0969 18.7685 18.7685 23.3574 23.3574 24.6455 24.6455 k = 0.5000 0.1617 0.3838 ( 684 PWs) bands (ev): 4.0229 4.0229 7.1917 7.1917 8.8467 8.8467 9.3103 9.3103 12.5874 12.5874 12.8746 12.8746 14.2278 14.2278 18.2187 18.2187 18.9004 18.9004 23.2217 23.2217 24.7081 24.7081 k = 0.5000 0.1674 0.3756 ( 684 PWs) bands (ev): 4.0496 4.0496 7.1274 7.1274 8.8205 8.8205 9.2812 9.2812 12.5843 12.5843 12.8684 12.8684 14.2403 14.2403 18.3401 18.3401 19.0283 19.0283 23.0873 23.0873 24.7747 24.7747 k = 0.5000 0.1732 0.3674 ( 684 PWs) bands (ev): 4.0761 4.0761 7.0652 7.0652 8.7943 8.7943 9.2521 9.2521 12.5820 12.5820 12.8640 12.8640 14.2533 14.2533 18.4610 18.4610 19.1522 19.1522 22.9548 22.9548 24.8449 24.8449 k = 0.5000 0.1790 0.3593 ( 684 PWs) bands (ev): 4.1025 4.1025 7.0050 7.0050 8.7683 8.7683 9.2231 9.2231 12.5806 12.5806 12.8610 12.8610 14.2665 14.2665 18.5810 18.5810 19.2715 19.2715 22.8244 22.8244 24.9184 24.9184 k = 0.5000 0.1848 0.3511 ( 684 PWs) bands (ev): 4.1286 4.1286 6.9472 6.9472 8.7426 8.7426 9.1944 9.1944 12.5800 12.5800 12.8593 12.8593 14.2799 14.2799 18.7002 18.7002 19.3860 19.3860 22.6965 22.6965 24.9947 24.9947 k = 0.5000 0.1905 0.3429 ( 682 PWs) bands (ev): 4.1543 4.1543 6.8918 6.8918 8.7173 8.7173 9.1662 9.1662 12.5802 12.5802 12.8586 12.8586 14.2934 14.2934 18.8183 18.8183 19.4957 19.4957 22.5713 22.5713 25.0736 25.0736 k = 0.5000 0.1963 0.3348 ( 684 PWs) bands (ev): 4.1794 4.1794 6.8389 6.8389 8.6927 8.6927 9.1385 9.1385 12.5813 12.5813 12.8586 12.8586 14.3069 14.3069 18.9351 18.9351 19.5999 19.5999 22.4488 22.4488 25.1546 25.1546 k = 0.5000 0.2021 0.3266 ( 688 PWs) bands (ev): 4.2039 4.2039 6.7887 6.7887 8.6688 8.6688 9.1116 9.1116 12.5831 12.5831 12.8592 12.8592 14.3203 14.3203 19.0505 19.0505 19.6985 19.6985 22.3293 22.3293 25.2373 25.2373 k = 0.5000 0.2078 0.3184 ( 684 PWs) bands (ev): 4.2276 4.2276 6.7413 6.7413 8.6458 8.6458 9.0856 9.0856 12.5855 12.5855 12.8603 12.8603 14.3334 14.3334 19.1644 19.1644 19.7917 19.7917 22.2128 22.2128 25.3212 25.3212 k = 0.5000 0.2136 0.3103 ( 684 PWs) bands (ev): 4.2503 4.2503 6.6967 6.6967 8.6237 8.6237 9.0607 9.0607 12.5884 12.5884 12.8618 12.8618 14.3462 14.3462 19.2763 19.2763 19.8789 19.8789 22.0994 22.0994 25.4055 25.4055 k = 0.5000 0.2194 0.3021 ( 684 PWs) bands (ev): 4.2720 4.2720 6.6551 6.6551 8.6028 8.6028 9.0369 9.0369 12.5918 12.5918 12.8634 12.8634 14.3585 14.3585 19.3860 19.3860 19.9603 19.9603 21.9892 21.9892 25.4895 25.4895 k = 0.5000 0.2252 0.2939 ( 686 PWs) bands (ev): 4.2926 4.2926 6.6165 6.6165 8.5830 8.5830 9.0145 9.0145 12.5954 12.5954 12.8653 12.8653 14.3702 14.3702 19.4934 19.4934 20.0356 20.0356 21.8822 21.8822 25.5720 25.5720 k = 0.5000 0.2309 0.2858 ( 686 PWs) bands (ev): 4.3118 4.3118 6.5810 6.5810 8.5646 8.5646 8.9935 8.9935 12.5991 12.5991 12.8672 12.8672 14.3813 14.3813 19.5980 19.5980 20.1051 20.1051 21.7784 21.7784 25.6520 25.6520 k = 0.5000 0.2367 0.2776 ( 686 PWs) bands (ev): 4.3297 4.3297 6.5487 6.5487 8.5476 8.5476 8.9742 8.9742 12.6029 12.6029 12.8692 12.8692 14.3916 14.3916 19.6994 19.6994 20.1686 20.1686 21.6781 21.6781 25.7280 25.7280 k = 0.5000 0.2425 0.2694 ( 688 PWs) bands (ev): 4.3460 4.3460 6.5197 6.5197 8.5321 8.5321 8.9566 8.9566 12.6066 12.6066 12.8712 12.8712 14.4010 14.4010 19.7972 19.7972 20.2264 20.2264 21.5812 21.5812 25.7981 25.7981 k = 0.5000 0.2483 0.2613 ( 688 PWs) bands (ev): 4.3607 4.3607 6.4939 6.4939 8.5182 8.5182 8.9408 8.9408 12.6101 12.6101 12.8731 12.8731 14.4096 14.4096 19.8904 19.8904 20.2787 20.2787 21.4882 21.4882 25.8607 25.8607 k = 0.5000 0.2540 0.2531 ( 686 PWs) bands (ev): 4.3736 4.3736 6.4715 6.4715 8.5059 8.5059 8.9269 8.9269 12.6133 12.6133 12.8748 12.8748 14.4171 14.4171 19.9780 19.9780 20.3259 20.3259 21.3995 21.3995 25.9141 25.9141 k = 0.5000 0.2598 0.2449 ( 686 PWs) bands (ev): 4.3847 4.3847 6.4524 6.4524 8.4954 8.4954 8.9150 8.9150 12.6161 12.6161 12.8764 12.8764 14.4236 14.4236 20.0585 20.0585 20.3686 20.3686 21.3157 21.3157 25.9570 25.9570 k = 0.5000 0.2656 0.2368 ( 692 PWs) bands (ev): 4.3939 4.3939 6.4368 6.4368 8.4867 8.4867 8.9052 8.9052 12.6185 12.6185 12.8778 12.8778 14.4290 14.4290 20.1295 20.1295 20.4073 20.4073 21.2385 21.2385 25.9894 25.9894 k = 0.5000 0.2714 0.2286 ( 698 PWs) bands (ev): 4.4011 4.4011 6.4246 6.4246 8.4799 8.4799 8.8974 8.8974 12.6204 12.6204 12.8789 12.8789 14.4333 14.4333 20.1881 20.1881 20.4424 20.4424 21.1700 21.1700 26.0121 26.0121 k = 0.5000 0.2771 0.2205 ( 700 PWs) bands (ev): 4.4063 4.4063 6.4158 6.4158 8.4750 8.4750 8.8919 8.8919 12.6218 12.6218 12.8797 12.8797 14.4363 14.4363 20.2317 20.2317 20.4729 20.4729 21.1142 21.1142 26.0265 26.0265 k = 0.5000 0.2829 0.2123 ( 700 PWs) bands (ev): 4.4095 4.4095 6.4106 6.4106 8.4720 8.4720 8.8886 8.8886 12.6226 12.6226 12.8802 12.8802 14.4381 14.4381 20.2582 20.2582 20.4949 20.4949 21.0767 21.0767 26.0344 26.0344 k = 0.5000 0.2887 0.2041 ( 700 PWs) bands (ev): 4.4105 4.4105 6.4088 6.4088 8.4711 8.4711 8.8875 8.8875 12.6229 12.6229 12.8804 12.8804 14.4388 14.4388 20.2671 20.2671 20.5031 20.5031 21.0633 21.0633 26.0369 26.0369 k = 0.5000 0.2887 0.2041 ( 700 PWs) bands (ev): 4.4105 4.4105 6.4088 6.4088 8.4711 8.4711 8.8875 8.8875 12.6229 12.6229 12.8804 12.8804 14.4388 14.4388 20.2671 20.2671 20.5031 20.5031 21.0633 21.0633 26.0369 26.0369 k = 0.4971 0.2870 0.2136 ( 700 PWs) bands (ev): 4.4095 4.4095 6.4106 6.4106 8.4721 8.4721 8.8886 8.8886 12.6226 12.6226 12.8802 12.8802 14.4381 14.4381 20.2581 20.2581 20.4948 20.4948 21.0769 21.0769 26.0344 26.0344 k = 0.4942 0.2853 0.2231 ( 700 PWs) bands (ev): 4.4063 4.4063 6.4159 6.4159 8.4751 8.4751 8.8920 8.8920 12.6218 12.6218 12.8797 12.8797 14.4363 14.4363 20.2312 20.2312 20.4725 20.4725 21.1149 21.1149 26.0264 26.0264 k = 0.4913 0.2836 0.2326 ( 698 PWs) bands (ev): 4.4010 4.4010 6.4248 6.4248 8.4800 8.4800 8.8976 8.8976 12.6204 12.6204 12.8789 12.8789 14.4332 14.4332 20.1870 20.1870 20.4418 20.4418 21.1713 21.1713 26.0117 26.0117 k = 0.4884 0.2820 0.2421 ( 690 PWs) bands (ev): 4.3937 4.3937 6.4372 6.4372 8.4870 8.4870 8.9054 8.9054 12.6184 12.6184 12.8778 12.8778 14.4289 14.4289 20.1274 20.1274 20.4066 20.4066 21.2404 21.2404 25.9886 25.9886 k = 0.4855 0.2803 0.2516 ( 684 PWs) bands (ev): 4.3844 4.3844 6.4530 6.4530 8.4958 8.4958 8.9154 8.9154 12.6160 12.6160 12.8764 12.8764 14.4234 14.4234 20.0553 20.0553 20.3681 20.3681 21.3183 21.3183 25.9556 25.9556 k = 0.4826 0.2786 0.2611 ( 687 PWs) bands (ev): 4.3731 4.3731 6.4723 6.4723 8.5064 8.5064 8.9274 8.9274 12.6131 12.6131 12.8748 12.8748 14.4168 14.4168 19.9730 19.9730 20.3261 20.3261 21.4024 21.4024 25.9117 25.9117 k = 0.4797 0.2769 0.2706 ( 687 PWs) bands (ev): 4.3600 4.3600 6.4951 6.4951 8.5188 8.5188 8.9415 8.9415 12.6099 12.6099 12.8730 12.8730 14.4092 14.4092 19.8832 19.8832 20.2803 20.2803 21.4912 21.4912 25.8573 25.8573 k = 0.4767 0.2752 0.2801 ( 689 PWs) bands (ev): 4.3451 4.3451 6.5212 6.5212 8.5329 8.5329 8.9575 8.9575 12.6063 12.6063 12.8711 12.8711 14.4006 14.4006 19.7871 19.7871 20.2303 20.2303 21.5839 21.5839 25.7933 25.7933 k = 0.4738 0.2736 0.2896 ( 689 PWs) bands (ev): 4.3286 4.3286 6.5507 6.5507 8.5486 8.5486 8.9754 8.9754 12.6025 12.6025 12.8691 12.8691 14.3910 14.3910 19.6857 19.6857 20.1761 20.1761 21.6797 21.6797 25.7216 25.7216 k = 0.4709 0.2719 0.2991 ( 685 PWs) bands (ev): 4.3105 4.3105 6.5835 6.5835 8.5659 8.5659 8.9950 8.9950 12.5986 12.5986 12.8670 12.8670 14.3807 14.3807 19.5797 19.5797 20.1177 20.1177 21.7783 21.7783 25.6440 25.6440 k = 0.4680 0.2702 0.3086 ( 685 PWs) bands (ev): 4.2909 4.2909 6.6195 6.6195 8.5846 8.5846 9.0163 9.0163 12.5946 12.5946 12.8650 12.8650 14.3696 14.3696 19.4695 19.4695 20.0552 20.0552 21.8793 21.8793 25.5622 25.5622 k = 0.4651 0.2685 0.3181 ( 687 PWs) bands (ev): 4.2701 4.2701 6.6587 6.6587 8.6046 8.6046 9.0391 9.0391 12.5908 12.5908 12.8630 12.8630 14.3579 14.3579 19.3553 19.3553 19.9886 19.9886 21.9823 21.9823 25.4777 25.4777 k = 0.4622 0.2669 0.3275 ( 683 PWs) bands (ev): 4.2480 4.2480 6.7010 6.7010 8.6260 8.6260 9.0633 9.0633 12.5871 12.5871 12.8611 12.8611 14.3458 14.3458 19.2375 19.2375 19.9182 19.9182 22.0870 22.0870 25.3920 25.3920 k = 0.4593 0.2652 0.3370 ( 681 PWs) bands (ev): 4.2248 4.2248 6.7462 6.7462 8.6484 8.6484 9.0887 9.0887 12.5836 12.5836 12.8593 12.8593 14.3334 14.3334 19.1163 19.1163 19.8444 19.8444 22.1928 22.1928 25.3063 25.3063 k = 0.4564 0.2635 0.3465 ( 682 PWs) bands (ev): 4.2007 4.2007 6.7945 6.7945 8.6719 8.6719 9.1153 9.1153 12.5806 12.5806 12.8575 12.8575 14.3208 14.3208 18.9917 18.9917 19.7671 19.7671 22.2994 22.2994 25.2215 25.2215 k = 0.4535 0.2618 0.3560 ( 682 PWs) bands (ev): 4.1757 4.1757 6.8455 6.8455 8.6964 8.6964 9.1429 9.1429 12.5781 12.5781 12.8559 12.8559 14.3083 14.3083 18.8642 18.8642 19.6868 19.6868 22.4059 22.4059 25.1390 25.1390 k = 0.4506 0.2601 0.3655 ( 686 PWs) bands (ev): 4.1499 4.1499 6.8993 6.8993 8.7217 8.7217 9.1714 9.1714 12.5761 12.5761 12.8543 12.8543 14.2960 14.2960 18.7337 18.7337 19.6036 19.6036 22.5117 22.5117 25.0596 25.0596 k = 0.4477 0.2585 0.3750 ( 686 PWs) bands (ev): 4.1236 4.1236 6.9557 6.9557 8.7477 8.7477 9.2008 9.2008 12.5748 12.5748 12.8528 12.8528 14.2842 14.2842 18.6009 18.6009 19.5178 19.5178 22.6156 22.6156 24.9849 24.9849 k = 0.4448 0.2568 0.3845 ( 688 PWs) bands (ev): 4.0966 4.0966 7.0146 7.0146 8.7744 8.7744 9.2308 9.2308 12.5742 12.5742 12.8514 12.8514 14.2731 14.2731 18.4657 18.4657 19.4295 19.4295 22.7162 22.7162 24.9161 24.9161 k = 0.4419 0.2551 0.3940 ( 687 PWs) bands (ev): 4.0693 4.0693 7.0759 7.0759 8.8016 8.8016 9.2614 9.2614 12.5743 12.5743 12.8499 12.8499 14.2629 14.2629 18.3286 18.3286 19.3392 19.3392 22.8120 22.8120 24.8551 24.8551 k = 0.4390 0.2534 0.4035 ( 689 PWs) bands (ev): 4.0417 4.0417 7.1393 7.1393 8.8292 8.8292 9.2926 9.2926 12.5752 12.5752 12.8484 12.8484 14.2539 14.2539 18.1897 18.1897 19.2468 19.2468 22.9008 22.9008 24.8039 24.8039 k = 0.4360 0.2518 0.4130 ( 689 PWs) bands (ev): 4.0138 4.0138 7.2049 7.2049 8.8571 8.8571 9.3242 9.3242 12.5768 12.5768 12.8468 12.8468 14.2463 14.2463 18.0494 18.0494 19.1527 19.1527 22.9800 22.9800 24.7649 24.7649 k = 0.4331 0.2501 0.4225 ( 689 PWs) bands (ev): 3.9858 3.9858 7.2722 7.2722 8.8853 8.8853 9.3563 9.3563 12.5792 12.5792 12.8450 12.8450 14.2406 14.2406 17.9081 17.9081 19.0569 19.0569 23.0470 23.0470 24.7408 24.7408 k = 0.4302 0.2484 0.4320 ( 690 PWs) bands (ev): 3.9577 3.9577 7.3413 7.3413 8.9135 8.9135 9.3889 9.3889 12.5822 12.5822 12.8429 12.8429 14.2368 14.2368 17.7662 17.7662 18.9597 18.9597 23.0990 23.0990 24.7341 24.7341 k = 0.4273 0.2467 0.4415 ( 688 PWs) bands (ev): 3.9296 3.9296 7.4118 7.4118 8.9417 8.9417 9.4219 9.4219 12.5857 12.5857 12.8406 12.8406 14.2353 14.2353 17.6240 17.6240 18.8613 18.8613 23.1339 23.1339 24.7467 24.7467 k = 0.4244 0.2450 0.4510 ( 688 PWs) bands (ev): 3.9017 3.9017 7.4835 7.4835 8.9698 8.9698 9.4553 9.4553 12.5896 12.5896 12.8380 12.8380 14.2363 14.2363 17.4819 17.4819 18.7616 18.7616 23.1506 23.1506 24.7797 24.7797 k = 0.4215 0.2434 0.4605 ( 688 PWs) bands (ev): 3.8738 3.8738 7.5562 7.5562 8.9977 8.9977 9.4892 9.4892 12.5937 12.5937 12.8352 12.8352 14.2400 14.2400 17.3406 17.3406 18.6610 18.6610 23.1493 23.1493 24.8323 24.8323 k = 0.4186 0.2417 0.4700 ( 686 PWs) bands (ev): 3.8462 3.8462 7.6296 7.6296 9.0254 9.0254 9.5236 9.5236 12.5977 12.5977 12.8322 12.8322 14.2465 14.2465 17.2004 17.2004 18.5594 18.5594 23.1317 23.1317 24.9028 24.9028 k = 0.4157 0.2400 0.4795 ( 685 PWs) bands (ev): 3.8189 3.8189 7.7034 7.7034 9.0528 9.0528 9.5585 9.5585 12.6015 12.6015 12.8291 12.8291 14.2558 14.2558 17.0620 17.0620 18.4572 18.4572 23.0999 23.0999 24.9887 24.9887 k = 0.4128 0.2383 0.4889 ( 689 PWs) bands (ev): 3.7918 3.7918 7.7772 7.7772 9.0799 9.0799 9.5939 9.5939 12.6046 12.6046 12.8263 12.8263 14.2679 14.2679 16.9259 16.9259 18.3543 18.3543 23.0565 23.0565 25.0872 25.0872 k = 0.4099 0.2366 0.4984 ( 691 PWs) bands (ev): 3.7651 3.7651 7.8507 7.8507 9.1066 9.1066 9.6299 9.6299 12.6066 12.6066 12.8240 12.8240 14.2826 14.2826 16.7931 16.7931 18.2509 18.2509 23.0038 23.0038 25.1955 25.1955 k = 0.4070 0.2350 0.5079 ( 691 PWs) bands (ev): 3.7388 3.7388 7.9236 7.9236 9.1329 9.1329 9.6664 9.6664 12.6073 12.6073 12.8226 12.8226 14.2994 14.2994 16.6643 16.6643 18.1472 18.1472 22.9439 22.9439 25.3115 25.3115 k = 0.4041 0.2333 0.5174 ( 691 PWs) bands (ev): 3.7130 3.7130 7.9955 7.9955 9.1589 9.1589 9.7036 9.7036 12.6063 12.6063 12.8224 12.8224 14.3180 14.3180 16.5404 16.5404 18.0432 18.0432 22.8782 22.8782 25.4332 25.4332 k = 0.4012 0.2316 0.5269 ( 693 PWs) bands (ev): 3.6875 3.6875 8.0659 8.0659 9.1845 9.1845 9.7413 9.7413 12.6034 12.6034 12.8238 12.8238 14.3374 14.3374 16.4227 16.4227 17.9391 17.9391 22.8081 22.8081 25.5589 25.5589 k = 0.3983 0.2299 0.5364 ( 695 PWs) bands (ev): 3.6626 3.6626 8.1345 8.1345 9.2097 9.2097 9.7797 9.7797 12.5984 12.5984 12.8269 12.8269 14.3569 14.3569 16.3123 16.3123 17.8350 17.8350 22.7346 22.7346 25.6871 25.6871 k = 0.3953 0.2283 0.5459 ( 695 PWs) bands (ev): 3.6381 3.6381 8.2009 8.2009 9.2345 9.2345 9.8186 9.8186 12.5917 12.5917 12.8318 12.8318 14.3751 14.3751 16.2109 16.2109 17.7311 17.7311 22.6586 22.6586 25.8167 25.8167 k = 0.3924 0.2266 0.5554 ( 694 PWs) bands (ev): 3.6142 3.6142 8.2648 8.2648 9.2587 9.2587 9.8581 9.8581 12.5835 12.5835 12.8384 12.8384 14.3906 14.3906 16.1201 16.1201 17.6275 17.6275 22.5806 22.5806 25.9464 25.9464 k = 0.3895 0.2249 0.5649 ( 692 PWs) bands (ev): 3.5907 3.5907 8.3257 8.3257 9.2824 9.2824 9.8982 9.8982 12.5742 12.5742 12.8464 12.8464 14.4017 14.4017 16.0419 16.0419 17.5244 17.5244 22.5011 22.5011 26.0750 26.0750 k = 0.3866 0.2232 0.5744 ( 692 PWs) bands (ev): 3.5677 3.5677 8.3834 8.3834 9.3051 9.3051 9.9387 9.9387 12.5645 12.5645 12.8555 12.8555 14.4067 14.4067 15.9782 15.9782 17.4218 17.4218 22.4205 22.4205 26.2009 26.2009 k = 0.3837 0.2215 0.5839 ( 692 PWs) bands (ev): 3.5453 3.5453 8.4376 8.4376 9.3268 9.3268 9.9797 9.9797 12.5547 12.5547 12.8654 12.8654 14.4043 14.4043 15.9305 15.9305 17.3199 17.3199 22.3391 22.3391 26.3219 26.3219 k = 0.3808 0.2199 0.5934 ( 692 PWs) bands (ev): 3.5233 3.5233 8.4883 8.4883 9.3469 9.3469 10.0212 10.0212 12.5455 12.5455 12.8758 12.8758 14.3933 14.3933 15.9003 15.9003 17.2191 17.2191 22.2573 22.2573 26.4339 26.4339 k = 0.3779 0.2182 0.6029 ( 694 PWs) bands (ev): 3.5017 3.5017 8.5354 8.5354 9.3652 9.3652 10.0630 10.0630 12.5374 12.5374 12.8865 12.8865 14.3736 14.3736 15.8877 15.8877 17.1194 17.1194 22.1753 22.1753 26.5292 26.5292 k = 0.3750 0.2165 0.6124 ( 694 PWs) bands (ev): 3.4806 3.4806 8.5788 8.5788 9.3813 9.3813 10.1050 10.1050 12.5306 12.5306 12.8971 12.8971 14.3458 14.3458 15.8924 15.8924 17.0213 17.0213 22.0934 22.0934 26.5959 26.5959 k = 0.6250-0.0722 0.4082 ( 694 PWs) bands (ev): 3.4806 3.4806 8.5788 8.5788 9.3813 9.3813 10.1050 10.1050 12.5306 12.5306 12.8971 12.8971 14.3458 14.3458 15.8924 15.8924 17.0213 17.0213 22.0934 22.0934 26.5959 26.5959 k = 0.6200-0.0808 0.4082 ( 694 PWs) bands (ev): 3.4447 3.4447 8.6490 8.6490 9.4067 9.4067 10.1793 10.1793 12.5228 12.5228 12.9144 12.9144 14.2921 14.2921 15.9145 15.9145 16.8540 16.8540 21.9514 21.9514 26.6740 26.6740 k = 0.6150-0.0895 0.4082 ( 688 PWs) bands (ev): 3.4088 3.4088 8.7163 8.7163 9.4324 9.4324 10.2571 10.2571 12.5206 12.5206 12.9301 12.9301 14.2394 14.2394 15.9358 15.9358 16.6868 16.6868 21.8074 21.8074 26.7404 26.7404 k = 0.6100-0.0981 0.4082 ( 688 PWs) bands (ev): 3.3732 3.3732 8.7800 8.7800 9.4582 9.4582 10.3381 10.3381 12.5241 12.5241 12.9443 12.9443 14.1879 14.1879 15.9560 15.9560 16.5201 16.5201 21.6619 21.6619 26.7977 26.7977 k = 0.6050-0.1068 0.4082 ( 688 PWs) bands (ev): 3.3380 3.3380 8.8398 8.8398 9.4842 9.4842 10.4223 10.4223 12.5335 12.5335 12.9567 12.9567 14.1378 14.1378 15.9745 15.9745 16.3548 16.3548 21.5155 21.5155 26.8489 26.8489 k = 0.6000-0.1155 0.4082 ( 688 PWs) bands (ev): 3.3036 3.3036 8.8954 8.8954 9.5103 9.5103 10.5096 10.5096 12.5488 12.5488 12.9673 12.9673 14.0895 14.0895 15.9881 15.9881 16.1943 16.1943 21.3688 21.3688 26.8960 26.8960 k = 0.5950-0.1241 0.4082 ( 688 PWs) bands (ev): 3.2700 3.2700 8.9467 8.9467 9.5363 9.5363 10.5998 10.5998 12.5701 12.5701 12.9760 12.9760 14.0430 14.0430 15.9667 15.9667 16.0688 16.0688 21.2224 21.2224 26.9400 26.9400 k = 0.5900-0.1328 0.4082 ( 688 PWs) bands (ev): 3.2373 3.2373 8.9933 8.9933 9.5622 9.5622 10.6929 10.6929 12.5971 12.5971 12.9826 12.9826 13.9986 13.9986 15.8365 15.8365 16.0523 16.0523 21.0768 21.0768 26.9816 26.9816 k = 0.5850-0.1415 0.4082 ( 696 PWs) bands (ev): 3.2057 3.2057 9.0354 9.0354 9.5880 9.5880 10.7886 10.7886 12.6295 12.6295 12.9873 12.9873 13.9564 13.9564 15.6783 15.6783 16.0642 16.0642 20.9327 20.9327 27.0210 27.0210 k = 0.5800-0.1501 0.4082 ( 696 PWs) bands (ev): 3.1754 3.1754 9.0730 9.0730 9.6134 9.6134 10.8870 10.8870 12.6668 12.6668 12.9899 12.9899 13.9166 13.9166 15.5180 15.5180 16.0789 16.0789 20.7908 20.7908 27.0586 27.0586 k = 0.5750-0.1588 0.4082 ( 696 PWs) bands (ev): 3.1465 3.1465 9.1061 9.1061 9.6384 9.6384 10.9879 10.9879 12.7085 12.7085 12.9905 12.9905 13.8793 13.8793 15.3584 15.3584 16.0938 16.0938 20.6516 20.6516 27.0945 27.0945 k = 0.5700-0.1674 0.4082 ( 700 PWs) bands (ev): 3.1189 3.1189 9.1351 9.1351 9.6629 9.6629 11.0910 11.0910 12.7535 12.7535 12.9894 12.9894 13.8444 13.8444 15.2005 15.2005 16.1082 16.1082 20.5159 20.5159 27.1284 27.1284 k = 0.5650-0.1761 0.4082 ( 696 PWs) bands (ev): 3.0930 3.0930 9.1602 9.1602 9.6867 9.6867 11.1964 11.1964 12.8011 12.8011 12.9868 12.9868 13.8118 13.8118 15.0451 15.0451 16.1219 16.1219 20.3844 20.3844 27.1605 27.1605 k = 0.5600-0.1848 0.4082 ( 696 PWs) bands (ev): 3.0686 3.0686 9.1816 9.1816 9.7096 9.7096 11.3038 11.3038 12.8496 12.8496 12.9835 12.9835 13.7812 13.7812 14.8927 14.8927 16.1347 16.1347 20.2578 20.2578 27.1907 27.1907 k = 0.5550-0.1934 0.4082 ( 696 PWs) bands (ev): 3.0460 3.0460 9.1997 9.1997 9.7315 9.7315 11.4131 11.4131 12.8960 12.8960 12.9818 12.9818 13.7523 13.7523 14.7441 14.7441 16.1466 16.1466 20.1370 20.1370 27.2188 27.2188 k = 0.5500-0.2021 0.4082 ( 694 PWs) bands (ev): 3.0251 3.0251 9.2149 9.2149 9.7522 9.7522 11.5240 11.5240 12.9304 12.9304 12.9906 12.9906 13.7243 13.7243 14.6003 14.6003 16.1576 16.1576 20.0227 20.0227 27.2448 27.2448 k = 0.5450-0.2107 0.4082 ( 694 PWs) bands (ev): 3.0060 3.0060 9.2275 9.2275 9.7716 9.7716 11.6361 11.6361 12.9396 12.9396 13.0221 13.0221 13.6964 13.6964 14.4628 14.4628 16.1676 16.1676 19.9157 19.9157 27.2685 27.2685 k = 0.5400-0.2194 0.4082 ( 694 PWs) bands (ev): 2.9888 2.9888 9.2377 9.2377 9.7894 9.7894 11.7492 11.7492 12.9358 12.9358 13.0629 13.0629 13.6673 13.6673 14.3335 14.3335 16.1765 16.1765 19.8169 19.8169 27.2901 27.2901 k = 0.5350-0.2281 0.4082 ( 690 PWs) bands (ev): 2.9735 2.9735 9.2460 9.2460 9.8056 9.8056 11.8626 11.8626 12.9287 12.9287 13.1017 13.1017 13.6356 13.6356 14.2154 14.2154 16.1844 16.1844 19.7272 19.7272 27.3093 27.3093 k = 0.5300-0.2367 0.4082 ( 690 PWs) bands (ev): 2.9602 2.9602 9.2526 9.2526 9.8200 9.8200 11.9756 11.9756 12.9208 12.9208 13.1336 13.1336 13.6000 13.6000 14.1119 14.1119 16.1913 16.1913 19.6473 19.6473 27.3261 27.3261 k = 0.5250-0.2454 0.4082 ( 692 PWs) bands (ev): 2.9488 2.9488 9.2578 9.2578 9.8324 9.8324 12.0867 12.0867 12.9132 12.9132 13.1544 13.1544 13.5609 13.5609 14.0265 14.0265 16.1971 16.1971 19.5781 19.5781 27.3404 27.3404 k = 0.5200-0.2540 0.4082 ( 692 PWs) bands (ev): 2.9395 2.9395 9.2617 9.2617 9.8427 9.8427 12.1940 12.1940 12.9065 12.9065 13.1591 13.1591 13.5221 13.5221 13.9611 13.9611 16.2019 16.2019 19.5204 19.5204 27.3521 27.3521 k = 0.5150-0.2627 0.4082 ( 692 PWs) bands (ev): 2.9322 2.9322 9.2645 9.2645 9.8509 9.8509 12.2938 12.2938 12.9009 12.9009 13.1440 13.1440 13.4906 13.4906 13.9149 13.9149 16.2056 16.2056 19.4747 19.4747 27.3613 27.3613 k = 0.5100-0.2714 0.4082 ( 692 PWs) bands (ev): 2.9270 2.9270 9.2665 9.2665 9.8568 9.8568 12.3798 12.3798 12.8968 12.8968 13.1129 13.1129 13.4712 13.4712 13.8851 13.8851 16.2083 16.2083 19.4417 19.4417 27.3679 27.3679 k = 0.5050-0.2800 0.4082 ( 692 PWs) bands (ev): 2.9239 2.9239 9.2676 9.2676 9.8604 9.8604 12.4414 12.4414 12.8944 12.8944 13.0804 13.0804 13.4623 13.4623 13.8685 13.8685 16.2099 16.2099 19.4217 19.4217 27.3719 27.3719 k = 0.5000-0.2887 0.4082 ( 692 PWs) bands (ev): 2.9229 2.9229 9.2680 9.2680 9.8615 9.8615 12.4644 12.4644 12.8936 12.8936 13.0662 13.0662 13.4598 13.4598 13.8632 13.8632 16.2104 16.2104 19.4150 19.4150 27.3732 27.3732 Writing output data file PtC.save init_run : 3.77s CPU 13.13s WALL ( 1 calls) electrons : 129.78s CPU 133.90s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.38s CPU 1.27s WALL ( 1 calls) Called by electrons: c_bands : 129.75s CPU 133.06s WALL ( 1 calls) v_of_rho : 0.10s CPU 0.73s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.10s CPU 0.45s WALL ( 1 calls) newd : 0.31s CPU 0.42s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.07s WALL ( 461 calls) cegterg : 117.61s CPU 118.65s WALL ( 896 calls) Called by sum_band: Called by *egterg: h_psi : 55.29s CPU 61.16s WALL ( 14814 calls) s_psi : 3.13s CPU 4.33s WALL ( 14814 calls) g_psi : 0.04s CPU 0.09s WALL ( 13457 calls) cdiaghg : 39.05s CPU 37.22s WALL ( 13918 calls) cegterg:over : 10.74s CPU 8.33s WALL ( 13457 calls) cegterg:upda : 0.21s CPU 0.70s WALL ( 13457 calls) cegterg:last : 0.08s CPU 0.52s WALL ( 2693 calls) Called by h_psi: h_psi:vloc : 46.59s CPU 52.59s WALL ( 14814 calls) h_psi:vnl : 8.68s CPU 8.47s WALL ( 14814 calls) add_vuspsi : 0.93s CPU 2.78s WALL ( 14814 calls) General routines calbec : 7.72s CPU 5.60s WALL ( 14814 calls) fft : 0.28s CPU 1.05s WALL ( 19 calls) ffts : 0.01s CPU 0.02s WALL ( 4 calls) fftw : 45.16s CPU 50.21s WALL ( 724280 calls) interpolate : 0.15s CPU 0.16s WALL ( 4 calls) davcio : 0.02s CPU 0.83s WALL ( 922 calls) Parallel routines fft_scatter : 32.67s CPU 35.94s WALL ( 724303 calls) PWSCF : 2m35.27s CPU 3m35.92s WALL This run was terminated on: 4: 0:24 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=