Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:10:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Cs2PdC2.save/ file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 118 69 19 5844 2623 381 Max 119 70 20 5847 2642 387 Sum 4255 2491 685 210393 94695 13831 bravais-lattice index = 14 lattice parameter (alat) = 10.6271 a.u. unit-cell volume = 979.1183 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 545.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.627063 celldm(2)= 1.000000 celldm(3)= 0.942030 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.942030 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.061537 ) PseudoPot. # 1 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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: /users/gautes/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 PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Pd 18.00 106.42000 Pd( 1.00) C 4.00 12.01070 C( 1.00) Cs 9.00 132.90550 Cs( 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 ) ( 0 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 279 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035842 k( 2) = ( 0.0151515 0.0087477 -0.0000000), wk = 0.0035842 k( 3) = ( 0.0303030 0.0174955 -0.0000000), wk = 0.0035842 k( 4) = ( 0.0454546 0.0262432 -0.0000000), wk = 0.0035842 k( 5) = ( 0.0606061 0.0349909 -0.0000000), wk = 0.0035842 k( 6) = ( 0.0757576 0.0437387 -0.0000000), wk = 0.0035842 k( 7) = ( 0.0909091 0.0524864 -0.0000000), wk = 0.0035842 k( 8) = ( 0.1060606 0.0612341 -0.0000000), wk = 0.0035842 k( 9) = ( 0.1212121 0.0699819 -0.0000000), wk = 0.0035842 k( 10) = ( 0.1363636 0.0787296 -0.0000000), wk = 0.0035842 k( 11) = ( 0.1515151 0.0874773 -0.0000000), wk = 0.0035842 k( 12) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0035842 k( 13) = ( 0.1818182 0.1049728 -0.0000000), wk = 0.0035842 k( 14) = ( 0.1969697 0.1137205 -0.0000000), wk = 0.0035842 k( 15) = ( 0.2121212 0.1224682 -0.0000000), wk = 0.0035842 k( 16) = ( 0.2272727 0.1312160 -0.0000000), wk = 0.0035842 k( 17) = ( 0.2424242 0.1399637 -0.0000000), wk = 0.0035842 k( 18) = ( 0.2575758 0.1487114 -0.0000000), wk = 0.0035842 k( 19) = ( 0.2727273 0.1574592 -0.0000000), wk = 0.0035842 k( 20) = ( 0.2878788 0.1662069 -0.0000000), wk = 0.0035842 k( 21) = ( 0.3030303 0.1749546 -0.0000000), wk = 0.0035842 k( 22) = ( 0.3181818 0.1837024 -0.0000000), wk = 0.0035842 k( 23) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0035842 k( 24) = ( 0.3484849 0.2011978 -0.0000000), wk = 0.0035842 k( 25) = ( 0.3636364 0.2099456 -0.0000000), wk = 0.0035842 k( 26) = ( 0.3787879 0.2186933 -0.0000000), wk = 0.0035842 k( 27) = ( 0.3939394 0.2274410 -0.0000000), wk = 0.0035842 k( 28) = ( 0.4090909 0.2361887 -0.0000000), wk = 0.0035842 k( 29) = ( 0.4242424 0.2449365 -0.0000000), wk = 0.0035842 k( 30) = ( 0.4393939 0.2536842 -0.0000000), wk = 0.0035842 k( 31) = ( 0.4545455 0.2624319 -0.0000000), wk = 0.0035842 k( 32) = ( 0.4696970 0.2711797 -0.0000000), wk = 0.0035842 k( 33) = ( 0.4848485 0.2799274 -0.0000000), wk = 0.0035842 k( 34) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0035842 k( 35) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0035842 k( 36) = ( 0.4912281 0.3038686 -0.0000000), wk = 0.0035842 k( 37) = ( 0.4824561 0.3190620 -0.0000000), wk = 0.0035842 k( 38) = ( 0.4736842 0.3342554 -0.0000000), wk = 0.0035842 k( 39) = ( 0.4649123 0.3494488 -0.0000000), wk = 0.0035842 k( 40) = ( 0.4561404 0.3646423 -0.0000000), wk = 0.0035842 k( 41) = ( 0.4473684 0.3798357 -0.0000000), wk = 0.0035842 k( 42) = ( 0.4385965 0.3950291 -0.0000000), wk = 0.0035842 k( 43) = ( 0.4298246 0.4102226 -0.0000000), wk = 0.0035842 k( 44) = ( 0.4210526 0.4254160 -0.0000000), wk = 0.0035842 k( 45) = ( 0.4122807 0.4406094 -0.0000000), wk = 0.0035842 k( 46) = ( 0.4035088 0.4558028 -0.0000000), wk = 0.0035842 k( 47) = ( 0.3947368 0.4709963 -0.0000000), wk = 0.0035842 k( 48) = ( 0.3859649 0.4861897 -0.0000000), wk = 0.0035842 k( 49) = ( 0.3771930 0.5013831 -0.0000000), wk = 0.0035842 k( 50) = ( 0.3684211 0.5165765 -0.0000000), wk = 0.0035842 k( 51) = ( 0.3596491 0.5317700 -0.0000000), wk = 0.0035842 k( 52) = ( 0.3508772 0.5469634 -0.0000000), wk = 0.0035842 k( 53) = ( 0.3421053 0.5621568 -0.0000000), wk = 0.0035842 k( 54) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035842 k( 55) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035842 k( 56) = ( 0.3245614 0.5621568 -0.0000000), wk = 0.0035842 k( 57) = ( 0.3157895 0.5469634 -0.0000000), wk = 0.0035842 k( 58) = ( 0.3070175 0.5317700 -0.0000000), wk = 0.0035842 k( 59) = ( 0.2982456 0.5165765 -0.0000000), wk = 0.0035842 k( 60) = ( 0.2894737 0.5013831 -0.0000000), wk = 0.0035842 k( 61) = ( 0.2807018 0.4861897 -0.0000000), wk = 0.0035842 k( 62) = ( 0.2719298 0.4709963 -0.0000000), wk = 0.0035842 k( 63) = ( 0.2631579 0.4558028 -0.0000000), wk = 0.0035842 k( 64) = ( 0.2543860 0.4406094 -0.0000000), wk = 0.0035842 k( 65) = ( 0.2456140 0.4254160 -0.0000000), wk = 0.0035842 k( 66) = ( 0.2368421 0.4102226 -0.0000000), wk = 0.0035842 k( 67) = ( 0.2280702 0.3950291 -0.0000000), wk = 0.0035842 k( 68) = ( 0.2192983 0.3798357 -0.0000000), wk = 0.0035842 k( 69) = ( 0.2105263 0.3646423 -0.0000000), wk = 0.0035842 k( 70) = ( 0.2017544 0.3494489 -0.0000000), wk = 0.0035842 k( 71) = ( 0.1929825 0.3342554 -0.0000000), wk = 0.0035842 k( 72) = ( 0.1842105 0.3190620 -0.0000000), wk = 0.0035842 k( 73) = ( 0.1754386 0.3038686 -0.0000000), wk = 0.0035842 k( 74) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0035842 k( 75) = ( 0.1578947 0.2734817 -0.0000000), wk = 0.0035842 k( 76) = ( 0.1491228 0.2582883 -0.0000000), wk = 0.0035842 k( 77) = ( 0.1403509 0.2430949 -0.0000000), wk = 0.0035842 k( 78) = ( 0.1315790 0.2279014 -0.0000000), wk = 0.0035842 k( 79) = ( 0.1228070 0.2127080 -0.0000000), wk = 0.0035842 k( 80) = ( 0.1140351 0.1975146 -0.0000000), wk = 0.0035842 k( 81) = ( 0.1052632 0.1823211 -0.0000000), wk = 0.0035842 k( 82) = ( 0.0964912 0.1671277 -0.0000000), wk = 0.0035842 k( 83) = ( 0.0877193 0.1519343 -0.0000000), wk = 0.0035842 k( 84) = ( 0.0789474 0.1367409 -0.0000000), wk = 0.0035842 k( 85) = ( 0.0701754 0.1215474 -0.0000000), wk = 0.0035842 k( 86) = ( 0.0614035 0.1063540 -0.0000000), wk = 0.0035842 k( 87) = ( 0.0526316 0.0911606 -0.0000000), wk = 0.0035842 k( 88) = ( 0.0438597 0.0759671 -0.0000000), wk = 0.0035842 k( 89) = ( 0.0350877 0.0607737 -0.0000000), wk = 0.0035842 k( 90) = ( 0.0263158 0.0455803 -0.0000000), wk = 0.0035842 k( 91) = ( 0.0175439 0.0303869 -0.0000000), wk = 0.0035842 k( 92) = ( 0.0087719 0.0151934 -0.0000000), wk = 0.0035842 k( 93) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035842 k( 94) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035842 k( 95) = ( 0.0000000 0.0000000 0.0176923), wk = 0.0035842 k( 96) = ( 0.0000000 0.0000000 0.0353846), wk = 0.0035842 k( 97) = ( 0.0000000 0.0000000 0.0530769), wk = 0.0035842 k( 98) = ( 0.0000000 0.0000000 0.0707692), wk = 0.0035842 k( 99) = ( 0.0000000 0.0000000 0.0884614), wk = 0.0035842 k( 100) = ( 0.0000000 0.0000000 0.1061537), wk = 0.0035842 k( 101) = ( 0.0000000 0.0000000 0.1238460), wk = 0.0035842 k( 102) = ( 0.0000000 0.0000000 0.1415383), wk = 0.0035842 k( 103) = ( 0.0000000 0.0000000 0.1592306), wk = 0.0035842 k( 104) = ( 0.0000000 0.0000000 0.1769229), wk = 0.0035842 k( 105) = ( 0.0000000 0.0000000 0.1946152), wk = 0.0035842 k( 106) = ( 0.0000000 0.0000000 0.2123075), wk = 0.0035842 k( 107) = ( 0.0000000 0.0000000 0.2299998), wk = 0.0035842 k( 108) = ( 0.0000000 0.0000000 0.2476920), wk = 0.0035842 k( 109) = ( 0.0000000 0.0000000 0.2653843), wk = 0.0035842 k( 110) = ( 0.0000000 0.0000000 0.2830766), wk = 0.0035842 k( 111) = ( 0.0000000 0.0000000 0.3007689), wk = 0.0035842 k( 112) = ( 0.0000000 0.0000000 0.3184612), wk = 0.0035842 k( 113) = ( 0.0000000 0.0000000 0.3361535), wk = 0.0035842 k( 114) = ( 0.0000000 0.0000000 0.3538458), wk = 0.0035842 k( 115) = ( 0.0000000 0.0000000 0.3715381), wk = 0.0035842 k( 116) = ( 0.0000000 0.0000000 0.3892303), wk = 0.0035842 k( 117) = ( 0.0000000 0.0000000 0.4069226), wk = 0.0035842 k( 118) = ( 0.0000000 0.0000000 0.4246149), wk = 0.0035842 k( 119) = ( 0.0000000 0.0000000 0.4423072), wk = 0.0035842 k( 120) = ( 0.0000000 0.0000000 0.4599995), wk = 0.0035842 k( 121) = ( 0.0000000 0.0000000 0.4776918), wk = 0.0035842 k( 122) = ( 0.0000000 0.0000000 0.4953841), wk = 0.0035842 k( 123) = ( 0.0000000 0.0000000 0.5130764), wk = 0.0035842 k( 124) = ( 0.0000000 0.0000000 0.5307686), wk = 0.0035842 k( 125) = ( 0.0000000 0.0000000 0.5307686), wk = 0.0035842 k( 126) = ( 0.0151515 0.0087477 0.5307686), wk = 0.0035842 k( 127) = ( 0.0303030 0.0174955 0.5307686), wk = 0.0035842 k( 128) = ( 0.0454546 0.0262432 0.5307686), wk = 0.0035842 k( 129) = ( 0.0606061 0.0349909 0.5307686), wk = 0.0035842 k( 130) = ( 0.0757576 0.0437387 0.5307686), wk = 0.0035842 k( 131) = ( 0.0909091 0.0524864 0.5307686), wk = 0.0035842 k( 132) = ( 0.1060606 0.0612341 0.5307686), wk = 0.0035842 k( 133) = ( 0.1212121 0.0699819 0.5307686), wk = 0.0035842 k( 134) = ( 0.1363636 0.0787296 0.5307686), wk = 0.0035842 k( 135) = ( 0.1515151 0.0874773 0.5307686), wk = 0.0035842 k( 136) = ( 0.1666667 0.0962250 0.5307686), wk = 0.0035842 k( 137) = ( 0.1818182 0.1049728 0.5307686), wk = 0.0035842 k( 138) = ( 0.1969697 0.1137205 0.5307686), wk = 0.0035842 k( 139) = ( 0.2121212 0.1224682 0.5307686), wk = 0.0035842 k( 140) = ( 0.2272727 0.1312160 0.5307686), wk = 0.0035842 k( 141) = ( 0.2424242 0.1399637 0.5307686), wk = 0.0035842 k( 142) = ( 0.2575758 0.1487114 0.5307686), wk = 0.0035842 k( 143) = ( 0.2727273 0.1574592 0.5307686), wk = 0.0035842 k( 144) = ( 0.2878788 0.1662069 0.5307686), wk = 0.0035842 k( 145) = ( 0.3030303 0.1749546 0.5307686), wk = 0.0035842 k( 146) = ( 0.3181818 0.1837024 0.5307686), wk = 0.0035842 k( 147) = ( 0.3333333 0.1924501 0.5307686), wk = 0.0035842 k( 148) = ( 0.3484849 0.2011978 0.5307686), wk = 0.0035842 k( 149) = ( 0.3636364 0.2099456 0.5307686), wk = 0.0035842 k( 150) = ( 0.3787879 0.2186933 0.5307686), wk = 0.0035842 k( 151) = ( 0.3939394 0.2274410 0.5307686), wk = 0.0035842 k( 152) = ( 0.4090909 0.2361887 0.5307686), wk = 0.0035842 k( 153) = ( 0.4242424 0.2449365 0.5307686), wk = 0.0035842 k( 154) = ( 0.4393939 0.2536842 0.5307686), wk = 0.0035842 k( 155) = ( 0.4545455 0.2624319 0.5307686), wk = 0.0035842 k( 156) = ( 0.4696970 0.2711797 0.5307686), wk = 0.0035842 k( 157) = ( 0.4848485 0.2799274 0.5307686), wk = 0.0035842 k( 158) = ( 0.5000000 0.2886751 0.5307686), wk = 0.0035842 k( 159) = ( 0.5000000 0.2886751 0.5307686), wk = 0.0035842 k( 160) = ( 0.4912281 0.3038686 0.5307686), wk = 0.0035842 k( 161) = ( 0.4824561 0.3190620 0.5307686), wk = 0.0035842 k( 162) = ( 0.4736842 0.3342554 0.5307686), wk = 0.0035842 k( 163) = ( 0.4649123 0.3494488 0.5307686), wk = 0.0035842 k( 164) = ( 0.4561404 0.3646423 0.5307686), wk = 0.0035842 k( 165) = ( 0.4473684 0.3798357 0.5307686), wk = 0.0035842 k( 166) = ( 0.4385965 0.3950291 0.5307686), wk = 0.0035842 k( 167) = ( 0.4298246 0.4102226 0.5307686), wk = 0.0035842 k( 168) = ( 0.4210526 0.4254160 0.5307686), wk = 0.0035842 k( 169) = ( 0.4122807 0.4406094 0.5307686), wk = 0.0035842 k( 170) = ( 0.4035088 0.4558028 0.5307686), wk = 0.0035842 k( 171) = ( 0.3947368 0.4709963 0.5307686), wk = 0.0035842 k( 172) = ( 0.3859649 0.4861897 0.5307686), wk = 0.0035842 k( 173) = ( 0.3771930 0.5013831 0.5307686), wk = 0.0035842 k( 174) = ( 0.3684211 0.5165765 0.5307686), wk = 0.0035842 k( 175) = ( 0.3596491 0.5317700 0.5307686), wk = 0.0035842 k( 176) = ( 0.3508772 0.5469634 0.5307686), wk = 0.0035842 k( 177) = ( 0.3421053 0.5621568 0.5307686), wk = 0.0035842 k( 178) = ( 0.3333333 0.5773503 0.5307686), wk = 0.0035842 k( 179) = ( 0.3333333 0.5773503 0.5307686), wk = 0.0035842 k( 180) = ( 0.3245614 0.5621568 0.5307686), wk = 0.0035842 k( 181) = ( 0.3157895 0.5469634 0.5307686), wk = 0.0035842 k( 182) = ( 0.3070175 0.5317700 0.5307686), wk = 0.0035842 k( 183) = ( 0.2982456 0.5165765 0.5307686), wk = 0.0035842 k( 184) = ( 0.2894737 0.5013831 0.5307686), wk = 0.0035842 k( 185) = ( 0.2807018 0.4861897 0.5307686), wk = 0.0035842 k( 186) = ( 0.2719298 0.4709963 0.5307686), wk = 0.0035842 k( 187) = ( 0.2631579 0.4558028 0.5307686), wk = 0.0035842 k( 188) = ( 0.2543860 0.4406094 0.5307686), wk = 0.0035842 k( 189) = ( 0.2456140 0.4254160 0.5307686), wk = 0.0035842 k( 190) = ( 0.2368421 0.4102226 0.5307686), wk = 0.0035842 k( 191) = ( 0.2280702 0.3950291 0.5307686), wk = 0.0035842 k( 192) = ( 0.2192983 0.3798357 0.5307686), wk = 0.0035842 k( 193) = ( 0.2105263 0.3646423 0.5307686), wk = 0.0035842 k( 194) = ( 0.2017544 0.3494489 0.5307686), wk = 0.0035842 k( 195) = ( 0.1929825 0.3342554 0.5307686), wk = 0.0035842 k( 196) = ( 0.1842105 0.3190620 0.5307686), wk = 0.0035842 k( 197) = ( 0.1754386 0.3038686 0.5307686), wk = 0.0035842 k( 198) = ( 0.1666667 0.2886751 0.5307686), wk = 0.0035842 k( 199) = ( 0.1578947 0.2734817 0.5307686), wk = 0.0035842 k( 200) = ( 0.1491228 0.2582883 0.5307686), wk = 0.0035842 k( 201) = ( 0.1403509 0.2430949 0.5307686), wk = 0.0035842 k( 202) = ( 0.1315790 0.2279014 0.5307686), wk = 0.0035842 k( 203) = ( 0.1228070 0.2127080 0.5307686), wk = 0.0035842 k( 204) = ( 0.1140351 0.1975146 0.5307686), wk = 0.0035842 k( 205) = ( 0.1052632 0.1823211 0.5307686), wk = 0.0035842 k( 206) = ( 0.0964912 0.1671277 0.5307686), wk = 0.0035842 k( 207) = ( 0.0877193 0.1519343 0.5307686), wk = 0.0035842 k( 208) = ( 0.0789474 0.1367409 0.5307686), wk = 0.0035842 k( 209) = ( 0.0701754 0.1215474 0.5307686), wk = 0.0035842 k( 210) = ( 0.0614035 0.1063540 0.5307686), wk = 0.0035842 k( 211) = ( 0.0526316 0.0911606 0.5307686), wk = 0.0035842 k( 212) = ( 0.0438597 0.0759671 0.5307686), wk = 0.0035842 k( 213) = ( 0.0350877 0.0607737 0.5307686), wk = 0.0035842 k( 214) = ( 0.0263158 0.0455803 0.5307686), wk = 0.0035842 k( 215) = ( 0.0175439 0.0303869 0.5307686), wk = 0.0035842 k( 216) = ( 0.0087719 0.0151934 0.5307686), wk = 0.0035842 k( 217) = ( 0.0000000 0.0000000 0.5307686), wk = 0.0035842 k( 218) = ( 0.5000000 0.2886751 0.5307686), wk = 0.0035842 k( 219) = ( 0.5000000 0.2886751 0.5130764), wk = 0.0035842 k( 220) = ( 0.5000000 0.2886751 0.4953841), wk = 0.0035842 k( 221) = ( 0.5000000 0.2886751 0.4776918), wk = 0.0035842 k( 222) = ( 0.5000000 0.2886751 0.4599995), wk = 0.0035842 k( 223) = ( 0.5000000 0.2886751 0.4423072), wk = 0.0035842 k( 224) = ( 0.5000000 0.2886751 0.4246149), wk = 0.0035842 k( 225) = ( 0.5000000 0.2886751 0.4069226), wk = 0.0035842 k( 226) = ( 0.5000000 0.2886751 0.3892303), wk = 0.0035842 k( 227) = ( 0.5000000 0.2886751 0.3715381), wk = 0.0035842 k( 228) = ( 0.5000000 0.2886751 0.3538458), wk = 0.0035842 k( 229) = ( 0.5000000 0.2886751 0.3361535), wk = 0.0035842 k( 230) = ( 0.5000000 0.2886751 0.3184612), wk = 0.0035842 k( 231) = ( 0.5000000 0.2886751 0.3007689), wk = 0.0035842 k( 232) = ( 0.5000000 0.2886751 0.2830766), wk = 0.0035842 k( 233) = ( 0.5000000 0.2886751 0.2653843), wk = 0.0035842 k( 234) = ( 0.5000000 0.2886751 0.2476920), wk = 0.0035842 k( 235) = ( 0.5000000 0.2886751 0.2299998), wk = 0.0035842 k( 236) = ( 0.5000000 0.2886751 0.2123075), wk = 0.0035842 k( 237) = ( 0.5000000 0.2886751 0.1946152), wk = 0.0035842 k( 238) = ( 0.5000000 0.2886751 0.1769229), wk = 0.0035842 k( 239) = ( 0.5000000 0.2886751 0.1592306), wk = 0.0035842 k( 240) = ( 0.5000000 0.2886751 0.1415383), wk = 0.0035842 k( 241) = ( 0.5000000 0.2886751 0.1238460), wk = 0.0035842 k( 242) = ( 0.5000000 0.2886751 0.1061537), wk = 0.0035842 k( 243) = ( 0.5000000 0.2886751 0.0884614), wk = 0.0035842 k( 244) = ( 0.5000000 0.2886751 0.0707692), wk = 0.0035842 k( 245) = ( 0.5000000 0.2886751 0.0530769), wk = 0.0035842 k( 246) = ( 0.5000000 0.2886751 0.0353846), wk = 0.0035842 k( 247) = ( 0.5000000 0.2886751 0.0176923), wk = 0.0035842 k( 248) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0035842 k( 249) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035842 k( 250) = ( 0.3333333 0.5773503 0.0176923), wk = 0.0035842 k( 251) = ( 0.3333333 0.5773503 0.0353846), wk = 0.0035842 k( 252) = ( 0.3333333 0.5773503 0.0530769), wk = 0.0035842 k( 253) = ( 0.3333333 0.5773503 0.0707692), wk = 0.0035842 k( 254) = ( 0.3333333 0.5773503 0.0884614), wk = 0.0035842 k( 255) = ( 0.3333333 0.5773503 0.1061537), wk = 0.0035842 k( 256) = ( 0.3333333 0.5773503 0.1238460), wk = 0.0035842 k( 257) = ( 0.3333333 0.5773503 0.1415383), wk = 0.0035842 k( 258) = ( 0.3333333 0.5773503 0.1592306), wk = 0.0035842 k( 259) = ( 0.3333333 0.5773503 0.1769229), wk = 0.0035842 k( 260) = ( 0.3333333 0.5773503 0.1946152), wk = 0.0035842 k( 261) = ( 0.3333333 0.5773503 0.2123075), wk = 0.0035842 k( 262) = ( 0.3333333 0.5773503 0.2299998), wk = 0.0035842 k( 263) = ( 0.3333333 0.5773503 0.2476920), wk = 0.0035842 k( 264) = ( 0.3333333 0.5773503 0.2653843), wk = 0.0035842 k( 265) = ( 0.3333333 0.5773503 0.2830766), wk = 0.0035842 k( 266) = ( 0.3333333 0.5773503 0.3007689), wk = 0.0035842 k( 267) = ( 0.3333333 0.5773503 0.3184612), wk = 0.0035842 k( 268) = ( 0.3333333 0.5773503 0.3361535), wk = 0.0035842 k( 269) = ( 0.3333333 0.5773503 0.3538458), wk = 0.0035842 k( 270) = ( 0.3333333 0.5773503 0.3715381), wk = 0.0035842 k( 271) = ( 0.3333333 0.5773503 0.3892303), wk = 0.0035842 k( 272) = ( 0.3333333 0.5773503 0.4069226), wk = 0.0035842 k( 273) = ( 0.3333333 0.5773503 0.4246149), wk = 0.0035842 k( 274) = ( 0.3333333 0.5773503 0.4423072), wk = 0.0035842 k( 275) = ( 0.3333333 0.5773503 0.4599995), wk = 0.0035842 k( 276) = ( 0.3333333 0.5773503 0.4776918), wk = 0.0035842 k( 277) = ( 0.3333333 0.5773503 0.4953841), wk = 0.0035842 k( 278) = ( 0.3333333 0.5773503 0.5130764), wk = 0.0035842 k( 279) = ( 0.3333333 0.5773503 0.5307686), wk = 0.0035842 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035842 k( 2) = ( 0.0151515 -0.0000000 0.0000000), wk = 0.0035842 k( 3) = ( 0.0303030 -0.0000000 0.0000000), wk = 0.0035842 k( 4) = ( 0.0454546 -0.0000000 -0.0000000), wk = 0.0035842 k( 5) = ( 0.0606061 -0.0000000 0.0000000), wk = 0.0035842 k( 6) = ( 0.0757576 -0.0000000 -0.0000000), wk = 0.0035842 k( 7) = ( 0.0909091 -0.0000000 -0.0000000), wk = 0.0035842 k( 8) = ( 0.1060606 -0.0000000 -0.0000000), wk = 0.0035842 k( 9) = ( 0.1212121 -0.0000000 0.0000000), wk = 0.0035842 k( 10) = ( 0.1363636 -0.0000000 -0.0000000), wk = 0.0035842 k( 11) = ( 0.1515151 -0.0000000 -0.0000000), wk = 0.0035842 k( 12) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0035842 k( 13) = ( 0.1818182 -0.0000000 -0.0000000), wk = 0.0035842 k( 14) = ( 0.1969697 -0.0000000 -0.0000000), wk = 0.0035842 k( 15) = ( 0.2121212 -0.0000000 -0.0000000), wk = 0.0035842 k( 16) = ( 0.2272727 -0.0000000 -0.0000000), wk = 0.0035842 k( 17) = ( 0.2424242 -0.0000000 0.0000000), wk = 0.0035842 k( 18) = ( 0.2575758 -0.0000000 -0.0000000), wk = 0.0035842 k( 19) = ( 0.2727273 -0.0000000 0.0000000), wk = 0.0035842 k( 20) = ( 0.2878788 -0.0000000 -0.0000000), wk = 0.0035842 k( 21) = ( 0.3030303 -0.0000000 -0.0000000), wk = 0.0035842 k( 22) = ( 0.3181818 -0.0000000 0.0000000), wk = 0.0035842 k( 23) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0035842 k( 24) = ( 0.3484849 -0.0000000 0.0000000), wk = 0.0035842 k( 25) = ( 0.3636364 -0.0000000 -0.0000000), wk = 0.0035842 k( 26) = ( 0.3787879 -0.0000000 -0.0000000), wk = 0.0035842 k( 27) = ( 0.3939394 -0.0000000 -0.0000000), wk = 0.0035842 k( 28) = ( 0.4090909 -0.0000000 -0.0000000), wk = 0.0035842 k( 29) = ( 0.4242424 -0.0000000 -0.0000000), wk = 0.0035842 k( 30) = ( 0.4393939 -0.0000000 -0.0000000), wk = 0.0035842 k( 31) = ( 0.4545455 -0.0000000 -0.0000000), wk = 0.0035842 k( 32) = ( 0.4696970 -0.0000000 0.0000000), wk = 0.0035842 k( 33) = ( 0.4848485 -0.0000000 0.0000000), wk = 0.0035842 k( 34) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0035842 k( 35) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0035842 k( 36) = ( 0.4912281 0.0175439 0.0000000), wk = 0.0035842 k( 37) = ( 0.4824561 0.0350877 -0.0000000), wk = 0.0035842 k( 38) = ( 0.4736842 0.0526316 -0.0000000), wk = 0.0035842 k( 39) = ( 0.4649123 0.0701754 -0.0000000), wk = 0.0035842 k( 40) = ( 0.4561404 0.0877193 -0.0000000), wk = 0.0035842 k( 41) = ( 0.4473684 0.1052632 0.0000000), wk = 0.0035842 k( 42) = ( 0.4385965 0.1228070 -0.0000000), wk = 0.0035842 k( 43) = ( 0.4298246 0.1403509 -0.0000000), wk = 0.0035842 k( 44) = ( 0.4210526 0.1578947 -0.0000000), wk = 0.0035842 k( 45) = ( 0.4122807 0.1754386 -0.0000000), wk = 0.0035842 k( 46) = ( 0.4035088 0.1929825 0.0000000), wk = 0.0035842 k( 47) = ( 0.3947368 0.2105263 -0.0000000), wk = 0.0035842 k( 48) = ( 0.3859649 0.2280702 -0.0000000), wk = 0.0035842 k( 49) = ( 0.3771930 0.2456140 -0.0000000), wk = 0.0035842 k( 50) = ( 0.3684211 0.2631579 -0.0000000), wk = 0.0035842 k( 51) = ( 0.3596491 0.2807017 -0.0000000), wk = 0.0035842 k( 52) = ( 0.3508772 0.2982456 0.0000000), wk = 0.0035842 k( 53) = ( 0.3421053 0.3157895 -0.0000000), wk = 0.0035842 k( 54) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0035842 k( 55) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0035842 k( 56) = ( 0.3245614 0.3245614 -0.0000000), wk = 0.0035842 k( 57) = ( 0.3157895 0.3157895 -0.0000000), wk = 0.0035842 k( 58) = ( 0.3070175 0.3070175 -0.0000000), wk = 0.0035842 k( 59) = ( 0.2982456 0.2982456 0.0000000), wk = 0.0035842 k( 60) = ( 0.2894737 0.2894737 -0.0000000), wk = 0.0035842 k( 61) = ( 0.2807018 0.2807017 -0.0000000), wk = 0.0035842 k( 62) = ( 0.2719298 0.2719298 -0.0000000), wk = 0.0035842 k( 63) = ( 0.2631579 0.2631579 -0.0000000), wk = 0.0035842 k( 64) = ( 0.2543860 0.2543860 -0.0000000), wk = 0.0035842 k( 65) = ( 0.2456140 0.2456140 -0.0000000), wk = 0.0035842 k( 66) = ( 0.2368421 0.2368421 -0.0000000), wk = 0.0035842 k( 67) = ( 0.2280702 0.2280702 -0.0000000), wk = 0.0035842 k( 68) = ( 0.2192983 0.2192983 -0.0000000), wk = 0.0035842 k( 69) = ( 0.2105263 0.2105263 -0.0000000), wk = 0.0035842 k( 70) = ( 0.2017544 0.2017544 -0.0000000), wk = 0.0035842 k( 71) = ( 0.1929825 0.1929825 -0.0000000), wk = 0.0035842 k( 72) = ( 0.1842105 0.1842105 -0.0000000), wk = 0.0035842 k( 73) = ( 0.1754386 0.1754386 -0.0000000), wk = 0.0035842 k( 74) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0035842 k( 75) = ( 0.1578947 0.1578947 -0.0000000), wk = 0.0035842 k( 76) = ( 0.1491228 0.1491228 0.0000000), wk = 0.0035842 k( 77) = ( 0.1403509 0.1403509 -0.0000000), wk = 0.0035842 k( 78) = ( 0.1315790 0.1315790 0.0000000), wk = 0.0035842 k( 79) = ( 0.1228070 0.1228070 -0.0000000), wk = 0.0035842 k( 80) = ( 0.1140351 0.1140351 -0.0000000), wk = 0.0035842 k( 81) = ( 0.1052632 0.1052632 -0.0000000), wk = 0.0035842 k( 82) = ( 0.0964912 0.0964912 -0.0000000), wk = 0.0035842 k( 83) = ( 0.0877193 0.0877193 -0.0000000), wk = 0.0035842 k( 84) = ( 0.0789474 0.0789474 -0.0000000), wk = 0.0035842 k( 85) = ( 0.0701754 0.0701754 -0.0000000), wk = 0.0035842 k( 86) = ( 0.0614035 0.0614035 -0.0000000), wk = 0.0035842 k( 87) = ( 0.0526316 0.0526316 -0.0000000), wk = 0.0035842 k( 88) = ( 0.0438597 0.0438596 -0.0000000), wk = 0.0035842 k( 89) = ( 0.0350877 0.0350877 -0.0000000), wk = 0.0035842 k( 90) = ( 0.0263158 0.0263158 -0.0000000), wk = 0.0035842 k( 91) = ( 0.0175439 0.0175439 -0.0000000), wk = 0.0035842 k( 92) = ( 0.0087719 0.0087719 -0.0000000), wk = 0.0035842 k( 93) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035842 k( 94) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035842 k( 95) = ( 0.0000000 0.0000000 0.0166667), wk = 0.0035842 k( 96) = ( 0.0000000 0.0000000 0.0333333), wk = 0.0035842 k( 97) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0035842 k( 98) = ( 0.0000000 0.0000000 0.0666667), wk = 0.0035842 k( 99) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0035842 k( 100) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0035842 k( 101) = ( 0.0000000 0.0000000 0.1166667), wk = 0.0035842 k( 102) = ( 0.0000000 0.0000000 0.1333333), wk = 0.0035842 k( 103) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0035842 k( 104) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0035842 k( 105) = ( 0.0000000 0.0000000 0.1833333), wk = 0.0035842 k( 106) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0035842 k( 107) = ( 0.0000000 0.0000000 0.2166667), wk = 0.0035842 k( 108) = ( 0.0000000 0.0000000 0.2333333), wk = 0.0035842 k( 109) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0035842 k( 110) = ( 0.0000000 0.0000000 0.2666667), wk = 0.0035842 k( 111) = ( 0.0000000 0.0000000 0.2833333), wk = 0.0035842 k( 112) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0035842 k( 113) = ( 0.0000000 0.0000000 0.3166667), wk = 0.0035842 k( 114) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0035842 k( 115) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0035842 k( 116) = ( 0.0000000 0.0000000 0.3666667), wk = 0.0035842 k( 117) = ( 0.0000000 0.0000000 0.3833333), wk = 0.0035842 k( 118) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0035842 k( 119) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0035842 k( 120) = ( 0.0000000 0.0000000 0.4333333), wk = 0.0035842 k( 121) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0035842 k( 122) = ( 0.0000000 0.0000000 0.4666667), wk = 0.0035842 k( 123) = ( 0.0000000 0.0000000 0.4833333), wk = 0.0035842 k( 124) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035842 k( 125) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035842 k( 126) = ( 0.0151515 -0.0000000 0.5000000), wk = 0.0035842 k( 127) = ( 0.0303030 -0.0000000 0.5000000), wk = 0.0035842 k( 128) = ( 0.0454546 -0.0000000 0.5000000), wk = 0.0035842 k( 129) = ( 0.0606061 -0.0000000 0.5000000), wk = 0.0035842 k( 130) = ( 0.0757576 -0.0000000 0.5000000), wk = 0.0035842 k( 131) = ( 0.0909091 -0.0000000 0.5000000), wk = 0.0035842 k( 132) = ( 0.1060606 -0.0000000 0.5000000), wk = 0.0035842 k( 133) = ( 0.1212121 -0.0000000 0.5000000), wk = 0.0035842 k( 134) = ( 0.1363636 -0.0000000 0.5000000), wk = 0.0035842 k( 135) = ( 0.1515151 -0.0000000 0.5000000), wk = 0.0035842 k( 136) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0035842 k( 137) = ( 0.1818182 -0.0000000 0.5000000), wk = 0.0035842 k( 138) = ( 0.1969697 -0.0000000 0.5000000), wk = 0.0035842 k( 139) = ( 0.2121212 -0.0000000 0.5000000), wk = 0.0035842 k( 140) = ( 0.2272727 -0.0000000 0.5000000), wk = 0.0035842 k( 141) = ( 0.2424242 -0.0000000 0.5000000), wk = 0.0035842 k( 142) = ( 0.2575758 -0.0000000 0.5000000), wk = 0.0035842 k( 143) = ( 0.2727273 -0.0000000 0.5000000), wk = 0.0035842 k( 144) = ( 0.2878788 -0.0000000 0.5000000), wk = 0.0035842 k( 145) = ( 0.3030303 -0.0000000 0.5000000), wk = 0.0035842 k( 146) = ( 0.3181818 -0.0000000 0.5000000), wk = 0.0035842 k( 147) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0035842 k( 148) = ( 0.3484849 -0.0000000 0.5000000), wk = 0.0035842 k( 149) = ( 0.3636364 -0.0000000 0.5000000), wk = 0.0035842 k( 150) = ( 0.3787879 -0.0000000 0.5000000), wk = 0.0035842 k( 151) = ( 0.3939394 -0.0000000 0.5000000), wk = 0.0035842 k( 152) = ( 0.4090909 -0.0000000 0.5000000), wk = 0.0035842 k( 153) = ( 0.4242424 -0.0000000 0.5000000), wk = 0.0035842 k( 154) = ( 0.4393939 -0.0000000 0.5000000), wk = 0.0035842 k( 155) = ( 0.4545455 -0.0000000 0.5000000), wk = 0.0035842 k( 156) = ( 0.4696970 -0.0000000 0.5000000), wk = 0.0035842 k( 157) = ( 0.4848485 -0.0000000 0.5000000), wk = 0.0035842 k( 158) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0035842 k( 159) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0035842 k( 160) = ( 0.4912281 0.0175439 0.5000000), wk = 0.0035842 k( 161) = ( 0.4824561 0.0350877 0.5000000), wk = 0.0035842 k( 162) = ( 0.4736842 0.0526316 0.5000000), wk = 0.0035842 k( 163) = ( 0.4649123 0.0701754 0.5000000), wk = 0.0035842 k( 164) = ( 0.4561404 0.0877193 0.5000000), wk = 0.0035842 k( 165) = ( 0.4473684 0.1052632 0.5000000), wk = 0.0035842 k( 166) = ( 0.4385965 0.1228070 0.5000000), wk = 0.0035842 k( 167) = ( 0.4298246 0.1403509 0.5000000), wk = 0.0035842 k( 168) = ( 0.4210526 0.1578947 0.5000000), wk = 0.0035842 k( 169) = ( 0.4122807 0.1754386 0.5000000), wk = 0.0035842 k( 170) = ( 0.4035088 0.1929825 0.5000000), wk = 0.0035842 k( 171) = ( 0.3947368 0.2105263 0.5000000), wk = 0.0035842 k( 172) = ( 0.3859649 0.2280702 0.5000000), wk = 0.0035842 k( 173) = ( 0.3771930 0.2456140 0.5000000), wk = 0.0035842 k( 174) = ( 0.3684211 0.2631579 0.5000000), wk = 0.0035842 k( 175) = ( 0.3596491 0.2807017 0.5000000), wk = 0.0035842 k( 176) = ( 0.3508772 0.2982456 0.5000000), wk = 0.0035842 k( 177) = ( 0.3421053 0.3157895 0.5000000), wk = 0.0035842 k( 178) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0035842 k( 179) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0035842 k( 180) = ( 0.3245614 0.3245614 0.5000000), wk = 0.0035842 k( 181) = ( 0.3157895 0.3157895 0.5000000), wk = 0.0035842 k( 182) = ( 0.3070175 0.3070175 0.5000000), wk = 0.0035842 k( 183) = ( 0.2982456 0.2982456 0.5000000), wk = 0.0035842 k( 184) = ( 0.2894737 0.2894737 0.5000000), wk = 0.0035842 k( 185) = ( 0.2807018 0.2807017 0.5000000), wk = 0.0035842 k( 186) = ( 0.2719298 0.2719298 0.5000000), wk = 0.0035842 k( 187) = ( 0.2631579 0.2631579 0.5000000), wk = 0.0035842 k( 188) = ( 0.2543860 0.2543860 0.5000000), wk = 0.0035842 k( 189) = ( 0.2456140 0.2456140 0.5000000), wk = 0.0035842 k( 190) = ( 0.2368421 0.2368421 0.5000000), wk = 0.0035842 k( 191) = ( 0.2280702 0.2280702 0.5000000), wk = 0.0035842 k( 192) = ( 0.2192983 0.2192983 0.5000000), wk = 0.0035842 k( 193) = ( 0.2105263 0.2105263 0.5000000), wk = 0.0035842 k( 194) = ( 0.2017544 0.2017544 0.5000000), wk = 0.0035842 k( 195) = ( 0.1929825 0.1929825 0.5000000), wk = 0.0035842 k( 196) = ( 0.1842105 0.1842105 0.5000000), wk = 0.0035842 k( 197) = ( 0.1754386 0.1754386 0.5000000), wk = 0.0035842 k( 198) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0035842 k( 199) = ( 0.1578947 0.1578947 0.5000000), wk = 0.0035842 k( 200) = ( 0.1491228 0.1491228 0.5000000), wk = 0.0035842 k( 201) = ( 0.1403509 0.1403509 0.5000000), wk = 0.0035842 k( 202) = ( 0.1315790 0.1315790 0.5000000), wk = 0.0035842 k( 203) = ( 0.1228070 0.1228070 0.5000000), wk = 0.0035842 k( 204) = ( 0.1140351 0.1140351 0.5000000), wk = 0.0035842 k( 205) = ( 0.1052632 0.1052632 0.5000000), wk = 0.0035842 k( 206) = ( 0.0964912 0.0964912 0.5000000), wk = 0.0035842 k( 207) = ( 0.0877193 0.0877193 0.5000000), wk = 0.0035842 k( 208) = ( 0.0789474 0.0789474 0.5000000), wk = 0.0035842 k( 209) = ( 0.0701754 0.0701754 0.5000000), wk = 0.0035842 k( 210) = ( 0.0614035 0.0614035 0.5000000), wk = 0.0035842 k( 211) = ( 0.0526316 0.0526316 0.5000000), wk = 0.0035842 k( 212) = ( 0.0438597 0.0438596 0.5000000), wk = 0.0035842 k( 213) = ( 0.0350877 0.0350877 0.5000000), wk = 0.0035842 k( 214) = ( 0.0263158 0.0263158 0.5000000), wk = 0.0035842 k( 215) = ( 0.0175439 0.0175439 0.5000000), wk = 0.0035842 k( 216) = ( 0.0087719 0.0087719 0.5000000), wk = 0.0035842 k( 217) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035842 k( 218) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0035842 k( 219) = ( 0.5000000 -0.0000000 0.4833333), wk = 0.0035842 k( 220) = ( 0.5000000 -0.0000000 0.4666667), wk = 0.0035842 k( 221) = ( 0.5000000 -0.0000000 0.4500000), wk = 0.0035842 k( 222) = ( 0.5000000 -0.0000000 0.4333333), wk = 0.0035842 k( 223) = ( 0.5000000 -0.0000000 0.4166667), wk = 0.0035842 k( 224) = ( 0.5000000 -0.0000000 0.4000000), wk = 0.0035842 k( 225) = ( 0.5000000 -0.0000000 0.3833333), wk = 0.0035842 k( 226) = ( 0.5000000 -0.0000000 0.3666667), wk = 0.0035842 k( 227) = ( 0.5000000 -0.0000000 0.3500000), wk = 0.0035842 k( 228) = ( 0.5000000 -0.0000000 0.3333333), wk = 0.0035842 k( 229) = ( 0.5000000 -0.0000000 0.3166667), wk = 0.0035842 k( 230) = ( 0.5000000 -0.0000000 0.3000000), wk = 0.0035842 k( 231) = ( 0.5000000 -0.0000000 0.2833333), wk = 0.0035842 k( 232) = ( 0.5000000 -0.0000000 0.2666667), wk = 0.0035842 k( 233) = ( 0.5000000 -0.0000000 0.2500000), wk = 0.0035842 k( 234) = ( 0.5000000 -0.0000000 0.2333333), wk = 0.0035842 k( 235) = ( 0.5000000 -0.0000000 0.2166667), wk = 0.0035842 k( 236) = ( 0.5000000 -0.0000000 0.2000000), wk = 0.0035842 k( 237) = ( 0.5000000 -0.0000000 0.1833333), wk = 0.0035842 k( 238) = ( 0.5000000 -0.0000000 0.1666667), wk = 0.0035842 k( 239) = ( 0.5000000 -0.0000000 0.1500000), wk = 0.0035842 k( 240) = ( 0.5000000 -0.0000000 0.1333333), wk = 0.0035842 k( 241) = ( 0.5000000 -0.0000000 0.1166667), wk = 0.0035842 k( 242) = ( 0.5000000 -0.0000000 0.1000000), wk = 0.0035842 k( 243) = ( 0.5000000 -0.0000000 0.0833333), wk = 0.0035842 k( 244) = ( 0.5000000 -0.0000000 0.0666667), wk = 0.0035842 k( 245) = ( 0.5000000 -0.0000000 0.0500000), wk = 0.0035842 k( 246) = ( 0.5000000 -0.0000000 0.0333333), wk = 0.0035842 k( 247) = ( 0.5000000 -0.0000000 0.0166667), wk = 0.0035842 k( 248) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0035842 k( 249) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0035842 k( 250) = ( 0.3333333 0.3333333 0.0166667), wk = 0.0035842 k( 251) = ( 0.3333333 0.3333333 0.0333333), wk = 0.0035842 k( 252) = ( 0.3333333 0.3333333 0.0500000), wk = 0.0035842 k( 253) = ( 0.3333333 0.3333333 0.0666667), wk = 0.0035842 k( 254) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0035842 k( 255) = ( 0.3333333 0.3333333 0.1000000), wk = 0.0035842 k( 256) = ( 0.3333333 0.3333333 0.1166667), wk = 0.0035842 k( 257) = ( 0.3333333 0.3333333 0.1333333), wk = 0.0035842 k( 258) = ( 0.3333333 0.3333333 0.1500000), wk = 0.0035842 k( 259) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0035842 k( 260) = ( 0.3333333 0.3333333 0.1833333), wk = 0.0035842 k( 261) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0035842 k( 262) = ( 0.3333333 0.3333333 0.2166667), wk = 0.0035842 k( 263) = ( 0.3333333 0.3333333 0.2333333), wk = 0.0035842 k( 264) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0035842 k( 265) = ( 0.3333333 0.3333333 0.2666667), wk = 0.0035842 k( 266) = ( 0.3333333 0.3333333 0.2833333), wk = 0.0035842 k( 267) = ( 0.3333333 0.3333333 0.3000000), wk = 0.0035842 k( 268) = ( 0.3333333 0.3333333 0.3166667), wk = 0.0035842 k( 269) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0035842 k( 270) = ( 0.3333333 0.3333333 0.3500000), wk = 0.0035842 k( 271) = ( 0.3333333 0.3333333 0.3666667), wk = 0.0035842 k( 272) = ( 0.3333333 0.3333333 0.3833333), wk = 0.0035842 k( 273) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0035842 k( 274) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0035842 k( 275) = ( 0.3333333 0.3333333 0.4333333), wk = 0.0035842 k( 276) = ( 0.3333333 0.3333333 0.4500000), wk = 0.0035842 k( 277) = ( 0.3333333 0.3333333 0.4666667), wk = 0.0035842 k( 278) = ( 0.3333333 0.3333333 0.4833333), wk = 0.0035842 k( 279) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0035842 Dense grid: 210393 G-vectors FFT dimensions: ( 80, 80, 75) Smooth grid: 94695 G-vectors FFT dimensions: ( 64, 64, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 684, 52) NL pseudopotentials 0.97 Mb ( 342, 186) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 5847) G-vector shells 0.02 Mb ( 2660) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.17 Mb ( 684, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.30 Mb ( 186, 2, 52) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./Cs2PdC2.save/charge-density.dat Starting wfc are 56 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 6.0 secs Computing kpt #: 2 total cpu time spent up to now is 7.3 secs Computing kpt #: 3 total cpu time spent up to now is 8.4 secs Computing kpt #: 4 total cpu time spent up to now is 9.6 secs Computing kpt #: 5 total cpu time spent up to now is 10.7 secs Computing kpt #: 6 total cpu time spent up to now is 11.8 secs Computing kpt #: 7 total cpu time spent up to now is 12.9 secs Computing kpt #: 8 total cpu time spent up to now is 14.1 secs Computing kpt #: 9 total cpu time spent up to now is 15.2 secs Computing kpt #: 10 total cpu time spent up to now is 16.3 secs Computing kpt #: 11 total cpu time spent up to now is 17.4 secs Computing kpt #: 12 total cpu time spent up to now is 18.5 secs Computing kpt #: 13 total cpu time spent up to now is 19.5 secs Computing kpt #: 14 total cpu time spent up to now is 20.6 secs Computing kpt #: 15 total cpu time spent up to now is 21.7 secs Computing kpt #: 16 total cpu time spent up to now is 22.8 secs Computing kpt #: 17 total cpu time spent up to now is 24.0 secs Computing kpt #: 18 total cpu time spent up to now is 25.0 secs Computing kpt #: 19 total cpu time spent up to now is 26.1 secs Computing kpt #: 20 total cpu time spent up to now is 27.2 secs Computing kpt #: 21 total cpu time spent up to now is 28.3 secs Computing kpt #: 22 total cpu time spent up to now is 29.4 secs Computing kpt #: 23 total cpu time spent up to now is 30.5 secs Computing kpt #: 24 total cpu time spent up to now is 31.6 secs Computing kpt #: 25 total cpu time spent up to now is 32.7 secs Computing kpt #: 26 total cpu time spent up to now is 33.8 secs Computing kpt #: 27 total cpu time spent up to now is 34.9 secs Computing kpt #: 28 total cpu time spent up to now is 36.0 secs Computing kpt #: 29 total cpu time spent up to now is 37.1 secs Computing kpt #: 30 total cpu time spent up to now is 38.2 secs Computing kpt #: 31 total cpu time spent up to now is 39.3 secs Computing kpt #: 32 total cpu time spent up to now is 40.4 secs Computing kpt #: 33 total cpu time spent up to now is 41.5 secs Computing kpt #: 34 total cpu time spent up to now is 42.6 secs Computing kpt #: 35 total cpu time spent up to now is 43.7 secs Computing kpt #: 36 total cpu time spent up to now is 44.8 secs Computing kpt #: 37 total cpu time spent up to now is 46.0 secs Computing kpt #: 38 total cpu time spent up to now is 47.1 secs Computing kpt #: 39 total cpu time spent up to now is 48.2 secs Computing kpt #: 40 total cpu time spent up to now is 49.3 secs Computing kpt #: 41 total cpu time spent up to now is 50.5 secs Computing kpt #: 42 total cpu time spent up to now is 51.6 secs Computing kpt #: 43 total cpu time spent up to now is 52.7 secs Computing kpt #: 44 total cpu time spent up to now is 53.8 secs Computing kpt #: 45 total cpu time spent up to now is 55.0 secs Computing kpt #: 46 total cpu time spent up to now is 56.1 secs Computing kpt #: 47 total cpu time spent up to now is 57.3 secs Computing kpt #: 48 total cpu time spent up to now is 58.4 secs Computing kpt #: 49 total cpu time spent up to now is 59.5 secs Computing kpt #: 50 total cpu time spent up to now is 60.6 secs Computing kpt #: 51 total cpu time spent up to now is 61.8 secs Computing kpt #: 52 total cpu time spent up to now is 62.9 secs Computing kpt #: 53 total cpu time spent up to now is 64.0 secs Computing kpt #: 54 total cpu time spent up to now is 65.2 secs Computing kpt #: 55 total cpu time spent up to now is 66.3 secs Computing kpt #: 56 total cpu time spent up to now is 67.4 secs Computing kpt #: 57 total cpu time spent up to now is 68.6 secs Computing kpt #: 58 total cpu time spent up to now is 69.7 secs Computing kpt #: 59 total cpu time spent up to now is 70.6 secs Computing kpt #: 60 total cpu time spent up to now is 71.6 secs Computing kpt #: 61 total cpu time spent up to now is 72.5 secs Computing kpt #: 62 total cpu time spent up to now is 73.5 secs Computing kpt #: 63 total cpu time spent up to now is 74.4 secs Computing kpt #: 64 total cpu time spent up to now is 75.4 secs Computing kpt #: 65 total cpu time spent up to now is 76.3 secs Computing kpt #: 66 total cpu time spent up to now is 77.4 secs Computing kpt #: 67 total cpu time spent up to now is 78.6 secs Computing kpt #: 68 total cpu time spent up to now is 79.7 secs Computing kpt #: 69 total cpu time spent up to now is 80.8 secs Computing kpt #: 70 total cpu time spent up to now is 81.9 secs Computing kpt #: 71 total cpu time spent up to now is 83.0 secs Computing kpt #: 72 total cpu time spent up to now is 84.1 secs Computing kpt #: 73 total cpu time spent up to now is 85.2 secs Computing kpt #: 74 total cpu time spent up to now is 86.3 secs Computing kpt #: 75 total cpu time spent up to now is 87.4 secs Computing kpt #: 76 total cpu time spent up to now is 88.5 secs Computing kpt #: 77 total cpu time spent up to now is 89.6 secs Computing kpt #: 78 total cpu time spent up to now is 90.7 secs Computing kpt #: 79 total cpu time spent up to now is 91.8 secs Computing kpt #: 80 total cpu time spent up to now is 92.9 secs Computing kpt #: 81 total cpu time spent up to now is 94.0 secs Computing kpt #: 82 total cpu time spent up to now is 95.2 secs Computing kpt #: 83 total cpu time spent up to now is 96.3 secs Computing kpt #: 84 total cpu time spent up to now is 97.4 secs Computing kpt #: 85 total cpu time spent up to now is 98.5 secs Computing kpt #: 86 total cpu time spent up to now is 99.6 secs Computing kpt #: 87 total cpu time spent up to now is 100.7 secs Computing kpt #: 88 total cpu time spent up to now is 101.8 secs Computing kpt #: 89 total cpu time spent up to now is 102.9 secs Computing kpt #: 90 total cpu time spent up to now is 104.0 secs Computing kpt #: 91 total cpu time spent up to now is 105.1 secs Computing kpt #: 92 total cpu time spent up to now is 106.3 secs Computing kpt #: 93 total cpu time spent up to now is 107.9 secs Computing kpt #: 94 total cpu time spent up to now is 109.4 secs Computing kpt #: 95 total cpu time spent up to now is 110.5 secs Computing kpt #: 96 total cpu time spent up to now is 111.6 secs Computing kpt #: 97 total cpu time spent up to now is 112.7 secs Computing kpt #: 98 total cpu time spent up to now is 113.6 secs Computing kpt #: 99 total cpu time spent up to now is 114.6 secs Computing kpt #: 100 total cpu time spent up to now is 115.5 secs Computing kpt #: 101 total cpu time spent up to now is 116.4 secs Computing kpt #: 102 total cpu time spent up to now is 117.3 secs Computing kpt #: 103 total cpu time spent up to now is 118.2 secs Computing kpt #: 104 total cpu time spent up to now is 119.1 secs Computing kpt #: 105 total cpu time spent up to now is 120.0 secs Computing kpt #: 106 total cpu time spent up to now is 120.9 secs Computing kpt #: 107 total cpu time spent up to now is 121.8 secs Computing kpt #: 108 total cpu time spent up to now is 122.7 secs Computing kpt #: 109 total cpu time spent up to now is 123.6 secs Computing kpt #: 110 total cpu time spent up to now is 124.6 secs Computing kpt #: 111 total cpu time spent up to now is 125.7 secs Computing kpt #: 112 total cpu time spent up to now is 126.7 secs Computing kpt #: 113 total cpu time spent up to now is 127.6 secs Computing kpt #: 114 total cpu time spent up to now is 128.7 secs Computing kpt #: 115 total cpu time spent up to now is 129.7 secs Computing kpt #: 116 total cpu time spent up to now is 131.0 secs Computing kpt #: 117 total cpu time spent up to now is 132.2 secs Computing kpt #: 118 total cpu time spent up to now is 133.5 secs Computing kpt #: 119 total cpu time spent up to now is 134.7 secs Computing kpt #: 120 total cpu time spent up to now is 136.1 secs Computing kpt #: 121 total cpu time spent up to now is 137.5 secs Computing kpt #: 122 total cpu time spent up to now is 138.8 secs Computing kpt #: 123 total cpu time spent up to now is 140.1 secs Computing kpt #: 124 total cpu time spent up to now is 141.2 secs Computing kpt #: 125 total cpu time spent up to now is 142.4 secs Computing kpt #: 126 total cpu time spent up to now is 143.6 secs Computing kpt #: 127 total cpu time spent up to now is 144.7 secs Computing kpt #: 128 total cpu time spent up to now is 145.8 secs Computing kpt #: 129 total cpu time spent up to now is 147.0 secs Computing kpt #: 130 total cpu time spent up to now is 148.1 secs Computing kpt #: 131 total cpu time spent up to now is 149.2 secs Computing kpt #: 132 total cpu time spent up to now is 150.3 secs Computing kpt #: 133 total cpu time spent up to now is 151.4 secs Computing kpt #: 134 total cpu time spent up to now is 152.6 secs Computing kpt #: 135 total cpu time spent up to now is 153.7 secs Computing kpt #: 136 total cpu time spent up to now is 154.8 secs Computing kpt #: 137 total cpu time spent up to now is 155.9 secs Computing kpt #: 138 total cpu time spent up to now is 157.0 secs Computing kpt #: 139 total cpu time spent up to now is 158.1 secs Computing kpt #: 140 total cpu time spent up to now is 159.2 secs Computing kpt #: 141 total cpu time spent up to now is 160.3 secs Computing kpt #: 142 total cpu time spent up to now is 161.5 secs Computing kpt #: 143 total cpu time spent up to now is 162.6 secs Computing kpt #: 144 total cpu time spent up to now is 163.6 secs Computing kpt #: 145 total cpu time spent up to now is 164.8 secs Computing kpt #: 146 total cpu time spent up to now is 165.9 secs Computing kpt #: 147 total cpu time spent up to now is 167.1 secs Computing kpt #: 148 total cpu time spent up to now is 168.3 secs Computing kpt #: 149 total cpu time spent up to now is 169.5 secs Computing kpt #: 150 total cpu time spent up to now is 170.8 secs Computing kpt #: 151 total cpu time spent up to now is 172.0 secs Computing kpt #: 152 total cpu time spent up to now is 173.3 secs Computing 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total cpu time spent up to now is 195.1 secs Computing kpt #: 169 total cpu time spent up to now is 196.6 secs Computing kpt #: 170 total cpu time spent up to now is 198.0 secs Computing kpt #: 171 total cpu time spent up to now is 199.4 secs Computing kpt #: 172 total cpu time spent up to now is 200.8 secs Computing kpt #: 173 total cpu time spent up to now is 202.1 secs Computing kpt #: 174 total cpu time spent up to now is 203.6 secs Computing kpt #: 175 total cpu time spent up to now is 204.8 secs Computing kpt #: 176 total cpu time spent up to now is 206.0 secs Computing kpt #: 177 total cpu time spent up to now is 207.5 secs Computing kpt #: 178 total cpu time spent up to now is 208.8 secs Computing kpt #: 179 total cpu time spent up to now is 210.0 secs Computing kpt #: 180 total cpu time spent up to now is 211.5 secs Computing kpt #: 181 total cpu time spent up to now is 212.8 secs Computing kpt #: 182 total cpu time spent up to now is 214.0 secs Computing kpt #: 183 total cpu time spent up to now is 215.2 secs Computing kpt #: 184 total cpu time spent up to now is 216.4 secs Computing kpt #: 185 total cpu time spent up to now is 217.5 secs Computing kpt #: 186 total cpu time spent up to now is 218.6 secs Computing kpt #: 187 total cpu time spent up to now is 219.7 secs Computing kpt #: 188 total cpu time spent up to now is 220.7 secs Computing kpt #: 189 total cpu time spent up to now is 221.7 secs Computing kpt #: 190 total cpu time spent up to now is 222.8 secs Computing kpt #: 191 total cpu time spent up to now is 223.9 secs Computing kpt #: 192 total cpu time spent up to now is 225.0 secs Computing kpt #: 193 total cpu time spent up to now is 226.1 secs Computing kpt #: 194 total cpu time spent up to now is 227.3 secs Computing kpt #: 195 total cpu time spent up to now is 228.4 secs Computing kpt #: 196 total cpu time spent up to now is 229.5 secs Computing kpt #: 197 total cpu time spent up to now is 230.7 secs Computing kpt #: 198 total cpu time spent up to now is 231.8 secs Computing kpt #: 199 total cpu time spent up to now is 232.8 secs Computing kpt #: 200 total cpu time spent up to now is 233.9 secs Computing kpt #: 201 total cpu time spent up to now is 235.0 secs Computing kpt #: 202 total cpu time spent up to now is 236.1 secs Computing kpt #: 203 total cpu time spent up to now is 237.3 secs Computing kpt #: 204 total cpu time spent up to now is 238.4 secs Computing kpt #: 205 total cpu time spent up to now is 239.5 secs Computing kpt #: 206 total cpu time spent up to now is 240.6 secs Computing kpt #: 207 total cpu time spent up to now is 241.8 secs Computing kpt #: 208 total cpu time spent up to now is 242.9 secs Computing kpt #: 209 total cpu time spent up to now is 244.0 secs Computing kpt #: 210 total cpu time spent up to now is 245.1 secs Computing kpt #: 211 total cpu time spent up to now is 246.2 secs Computing kpt #: 212 total cpu time spent up to now is 247.4 secs Computing kpt #: 213 total cpu time spent up to now is 248.5 secs Computing kpt #: 214 total cpu time spent up to now is 249.6 secs Computing kpt #: 215 total cpu time spent up to now is 250.7 secs Computing kpt #: 216 total cpu time spent up to now is 251.9 secs Computing kpt #: 217 total cpu time spent up to now is 253.0 secs Computing kpt #: 218 total cpu time spent up to now is 254.1 secs Computing kpt #: 219 total cpu time spent up to now is 255.3 secs Computing kpt #: 220 total cpu time spent up to now is 256.5 secs Computing kpt #: 221 total cpu time spent up to now is 257.7 secs Computing kpt #: 222 total cpu time spent up to now is 258.8 secs Computing kpt #: 223 total cpu time spent up to now is 259.8 secs Computing kpt #: 224 total cpu time spent up to now is 260.9 secs Computing kpt #: 225 total cpu time spent up to now is 261.9 secs Computing kpt #: 226 total cpu time spent up to now is 262.9 secs Computing kpt #: 227 total cpu time spent up to now is 264.1 secs Computing kpt #: 228 total cpu time spent up to now is 265.2 secs Computing kpt #: 229 total cpu time spent up to now is 266.4 secs Computing kpt #: 230 total cpu time spent up to now is 267.5 secs Computing kpt #: 231 total cpu time spent up to now is 268.7 secs Computing kpt #: 232 total cpu time spent up to now is 270.0 secs Computing kpt #: 233 total cpu time spent up to now is 271.2 secs Computing kpt #: 234 total cpu time spent up to now is 272.4 secs Computing kpt #: 235 total cpu time spent up to now is 273.6 secs Computing kpt #: 236 total cpu time spent up to now is 274.8 secs Computing kpt #: 237 total cpu time spent up to now is 276.0 secs Computing kpt #: 238 total cpu time spent up to now is 277.2 secs Computing kpt #: 239 total cpu time spent up to now is 278.4 secs Computing kpt #: 240 total cpu time spent up to now is 279.6 secs Computing kpt #: 241 total cpu time spent up to now is 280.7 secs Computing kpt #: 242 total cpu time spent up to now is 281.9 secs Computing kpt #: 243 total cpu time spent up to now is 283.0 secs Computing kpt #: 244 total cpu time spent up to now is 284.2 secs Computing kpt #: 245 total cpu time spent up to now is 285.3 secs Computing kpt #: 246 total cpu time spent up to now is 286.5 secs Computing kpt #: 247 total cpu time spent up to now is 287.6 secs Computing kpt #: 248 total cpu time spent up to now is 288.7 secs Computing kpt #: 249 total cpu time spent up to now is 289.9 secs Computing kpt #: 250 total cpu time spent up to now is 291.0 secs Computing kpt #: 251 total cpu time spent up to now is 292.1 secs Computing kpt #: 252 total cpu time spent up to now is 293.3 secs Computing kpt #: 253 total cpu time spent up to now is 294.4 secs Computing kpt #: 254 total cpu time spent up to now is 295.5 secs Computing kpt #: 255 total cpu time spent up to now is 296.7 secs Computing kpt #: 256 total cpu time spent up to now is 297.8 secs Computing kpt #: 257 total cpu time spent up to now is 299.0 secs Computing kpt #: 258 total cpu time spent up to now is 300.4 secs Computing kpt #: 259 total cpu time spent up to now is 301.4 secs Computing kpt #: 260 total cpu time spent up to now is 302.3 secs Computing kpt #: 261 total cpu time spent up to now is 303.2 secs Computing kpt #: 262 total cpu time spent up to now is 304.2 secs Computing kpt #: 263 total cpu time spent up to now is 305.1 secs Computing kpt #: 264 total cpu time spent up to now is 306.0 secs Computing kpt #: 265 total cpu time spent up to now is 307.1 secs Computing kpt #: 266 total cpu time spent up to now is 308.2 secs Computing kpt #: 267 total cpu time spent up to now is 309.3 secs Computing kpt #: 268 total cpu time spent up to now is 310.5 secs Computing kpt #: 269 total cpu time spent up to now is 311.6 secs Computing kpt #: 270 total cpu time spent up to now is 312.7 secs Computing kpt #: 271 total cpu time spent up to now is 313.8 secs Computing kpt #: 272 total cpu time spent up to now is 314.9 secs Computing kpt #: 273 total cpu time spent up to now is 316.1 secs Computing kpt #: 274 total cpu time spent up to now is 317.3 secs Computing kpt #: 275 total cpu time spent up to now is 318.6 secs Computing kpt #: 276 total cpu time spent up to now is 319.9 secs Computing kpt #: 277 total cpu time spent up to now is 321.4 secs Computing kpt #: 278 total cpu time spent up to now is 322.8 secs Computing kpt #: 279 total cpu time spent up to now is 324.3 secs ethr = 2.27E-08, avg # of iterations = 27.5 total cpu time spent up to now is 324.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 11849 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.1751 -14.1751 -13.9284 -13.9284 -6.5361 -6.5361 -3.1097 -3.1097 -2.6016 -2.6016 -1.7940 -1.7940 -1.6810 -1.6810 -1.1428 -1.1428 -1.0794 -1.0794 1.5624 1.5624 1.8912 1.8912 4.1480 4.1480 4.2176 4.2176 4.5166 4.5166 4.6344 4.6344 5.2355 5.2355 5.4438 5.4438 5.5180 5.5180 9.0159 9.0159 9.9503 9.9503 10.6095 10.6095 10.6946 10.6946 k = 0.0152 0.0087-0.0000 ( 11851 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.1750 -14.1750 -13.9285 -13.9285 -6.5363 -6.5363 -3.1096 -3.1096 -2.6020 -2.6020 -1.7940 -1.7940 -1.6810 -1.6810 -1.1428 -1.1428 -1.0796 -1.0796 1.5626 1.5626 1.8917 1.8917 4.1478 4.1478 4.2171 4.2171 4.5168 4.5168 4.6345 4.6345 5.2355 5.2355 5.4462 5.4462 5.5181 5.5181 9.0156 9.0156 9.9369 9.9369 10.6009 10.6009 10.6716 10.6716 k = 0.0303 0.0175-0.0000 ( 11853 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.1746 -14.1746 -13.9289 -13.9289 -6.5368 -6.5368 -3.1093 -3.1093 -2.6030 -2.6030 -1.7938 -1.7938 -1.6809 -1.6809 -1.1428 -1.1428 -1.0802 -1.0802 1.5632 1.5632 1.8929 1.8929 4.1471 4.1471 4.2158 4.2158 4.5175 4.5175 4.6349 4.6349 5.2356 5.2356 5.4532 5.4532 5.5183 5.5183 9.0148 9.0148 9.8991 9.8991 10.5739 10.5739 10.6434 10.6434 k = 0.0455 0.0262-0.0000 ( 11849 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.1739 -14.1739 -13.9295 -13.9295 -6.5376 -6.5376 -3.1089 -3.1089 -2.6048 -2.6048 -1.7936 -1.7936 -1.6807 -1.6807 -1.1427 -1.1427 -1.0812 -1.0812 1.5642 1.5642 1.8949 1.8949 4.1457 4.1457 4.2139 4.2139 4.5186 4.5186 4.6355 4.6355 5.2357 5.2357 5.4646 5.4646 5.5186 5.5186 9.0136 9.0136 9.8430 9.8430 10.5304 10.5304 10.6312 10.6312 k = 0.0606 0.0350-0.0000 ( 11849 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.1729 -14.1729 -13.9303 -13.9303 -6.5388 -6.5388 -3.1083 -3.1083 -2.6072 -2.6072 -1.7932 -1.7932 -1.6805 -1.6805 -1.1427 -1.1427 -1.0826 -1.0826 1.5656 1.5656 1.8978 1.8978 4.1433 4.1433 4.2123 4.2123 4.5200 4.5200 4.6363 4.6363 5.2359 5.2359 5.4801 5.4801 5.5193 5.5193 9.0120 9.0120 9.7747 9.7747 10.4799 10.4799 10.6305 10.6305 k = 0.0758 0.0437-0.0000 ( 11845 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.1717 -14.1717 -13.9313 -13.9313 -6.5402 -6.5402 -3.1075 -3.1075 -2.6103 -2.6103 -1.7927 -1.7927 -1.6801 -1.6801 -1.1428 -1.1428 -1.0844 -1.0844 1.5673 1.5673 1.9014 1.9014 4.1396 4.1396 4.2114 4.2114 4.5217 4.5217 4.6373 4.6373 5.2361 5.2361 5.4983 5.4983 5.5210 5.5210 9.0102 9.0102 9.6995 9.6995 10.4278 10.4278 10.6368 10.6368 k = 0.0909 0.0525-0.0000 ( 11817 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1702 -14.1702 -13.9325 -13.9325 -6.5420 -6.5420 -3.1064 -3.1064 -2.6140 -2.6140 -1.7921 -1.7921 -1.6797 -1.6797 -1.1431 -1.1431 -1.0866 -1.0866 1.5694 1.5694 1.9058 1.9058 4.1343 4.1343 4.2119 4.2119 4.5236 4.5236 4.6386 4.6386 5.2362 5.2362 5.5129 5.5129 5.5297 5.5297 9.0081 9.0081 9.6212 9.6212 10.3759 10.3759 10.6480 10.6480 k = 0.1061 0.0612-0.0000 ( 11804 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1684 -14.1684 -13.9340 -13.9340 -6.5440 -6.5440 -3.1052 -3.1052 -2.6184 -2.6184 -1.7914 -1.7914 -1.6790 -1.6790 -1.1436 -1.1436 -1.0892 -1.0892 1.5718 1.5718 1.9110 1.9110 4.1278 4.1278 4.2140 4.2140 4.5256 4.5256 4.6401 4.6401 5.2363 5.2363 5.5165 5.5165 5.5521 5.5521 9.0060 9.0060 9.5424 9.5424 10.3251 10.3251 10.6630 10.6630 k = 0.1212 0.0700-0.0000 ( 11802 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1664 -14.1664 -13.9357 -13.9357 -6.5463 -6.5463 -3.1038 -3.1038 -2.6233 -2.6233 -1.7905 -1.7905 -1.6782 -1.6782 -1.1444 -1.1444 -1.0921 -1.0921 1.5744 1.5744 1.9168 1.9168 4.1204 4.1204 4.2176 4.2176 4.5277 4.5277 4.6418 4.6418 5.2364 5.2364 5.5174 5.5174 5.5794 5.5794 9.0039 9.0039 9.4649 9.4649 10.2759 10.2759 10.6808 10.6808 k = 0.1364 0.0787-0.0000 ( 11808 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1641 -14.1641 -13.9376 -13.9376 -6.5488 -6.5488 -3.1021 -3.1021 -2.6287 -2.6287 -1.7895 -1.7895 -1.6772 -1.6772 -1.1458 -1.1458 -1.0952 -1.0952 1.5773 1.5773 1.9233 1.9233 4.1126 4.1126 4.2226 4.2226 4.5297 4.5297 4.6437 4.6437 5.2362 5.2362 5.5177 5.5177 5.6090 5.6090 9.0019 9.0019 9.3900 9.3900 10.2285 10.2285 10.7006 10.7006 k = 0.1515 0.0875-0.0000 ( 11800 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1616 -14.1616 -13.9396 -13.9396 -6.5516 -6.5516 -3.1002 -3.1002 -2.6346 -2.6346 -1.7884 -1.7884 -1.6758 -1.6758 -1.1479 -1.1479 -1.0984 -1.0984 1.5804 1.5804 1.9305 1.9305 4.1049 4.1049 4.2289 4.2289 4.5318 4.5318 4.6458 4.6458 5.2360 5.2360 5.5176 5.5176 5.6399 5.6399 9.0001 9.0001 9.3187 9.3187 10.1831 10.1831 10.7216 10.7216 k = 0.1667 0.0962-0.0000 ( 11792 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1589 -14.1589 -13.9419 -13.9419 -6.5546 -6.5546 -3.0980 -3.0980 -2.6409 -2.6409 -1.7871 -1.7871 -1.6741 -1.6741 -1.1508 -1.1508 -1.1016 -1.1016 1.5836 1.5836 1.9381 1.9381 4.0977 4.0977 4.2361 4.2361 4.5337 4.5337 4.6481 4.6481 5.2354 5.2354 5.5173 5.5173 5.6715 5.6715 8.9985 8.9985 9.2517 9.2517 10.1399 10.1399 10.7430 10.7430 k = 0.1818 0.1050-0.0000 ( 11790 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1559 -14.1559 -13.9444 -13.9444 -6.5578 -6.5578 -3.0955 -3.0955 -2.6476 -2.6476 -1.7858 -1.7858 -1.6720 -1.6720 -1.1548 -1.1548 -1.1045 -1.1045 1.5870 1.5870 1.9463 1.9463 4.0914 4.0914 4.2443 4.2443 4.5355 4.5355 4.6506 4.6506 5.2347 5.2347 5.5168 5.5168 5.7034 5.7034 8.9970 8.9970 9.1898 9.1898 10.0989 10.0989 10.7637 10.7637 k = 0.1970 0.1137-0.0000 ( 11792 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1528 -14.1528 -13.9471 -13.9471 -6.5611 -6.5611 -3.0928 -3.0928 -2.6547 -2.6547 -1.7844 -1.7844 -1.6694 -1.6694 -1.1601 -1.1601 -1.1072 -1.1072 1.5904 1.5904 1.9549 1.9549 4.0862 4.0862 4.2532 4.2532 4.5372 4.5372 4.6534 4.6534 5.2336 5.2336 5.5159 5.5159 5.7349 5.7349 8.9952 8.9952 9.1335 9.1335 10.0603 10.0603 10.7829 10.7829 k = 0.2121 0.1225-0.0000 ( 11796 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1494 -14.1494 -13.9499 -13.9499 -6.5646 -6.5646 -3.0898 -3.0898 -2.6620 -2.6620 -1.7830 -1.7830 -1.6663 -1.6663 -1.1667 -1.1667 -1.1094 -1.1094 1.5938 1.5938 1.9638 1.9638 4.0824 4.0824 4.2627 4.2627 4.5387 4.5387 4.6563 4.6563 5.2322 5.2322 5.5147 5.5147 5.7656 5.7656 8.9921 8.9921 9.0843 9.0843 10.0240 10.0240 10.7994 10.7994 k = 0.2273 0.1312-0.0000 ( 11812 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1459 -14.1459 -13.9529 -13.9529 -6.5681 -6.5681 -3.0865 -3.0865 -2.6697 -2.6697 -1.7816 -1.7816 -1.6625 -1.6625 -1.1747 -1.1747 -1.1113 -1.1113 1.5973 1.5973 1.9730 1.9730 4.0801 4.0801 4.2728 4.2728 4.5400 4.5400 4.6593 4.6593 5.2305 5.2305 5.5132 5.5132 5.7953 5.7953 8.9844 8.9844 9.0454 9.0454 9.9901 9.9901 10.8124 10.8124 k = 0.2424 0.1400-0.0000 ( 11828 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8666 -40.8666 -14.1422 -14.1422 -13.9561 -13.9561 -6.5718 -6.5718 -3.0829 -3.0829 -2.6775 -2.6775 -1.7803 -1.7803 -1.6581 -1.6581 -1.1839 -1.1839 -1.1128 -1.1128 1.6007 1.6007 1.9824 1.9824 4.0793 4.0793 4.2833 4.2833 4.5412 4.5412 4.6624 4.6624 5.2284 5.2284 5.5114 5.5114 5.8235 5.8235 8.9655 8.9655 9.0236 9.0236 9.9586 9.9586 10.8215 10.8215 k = 0.2576 0.1487-0.0000 ( 11832 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8666 -40.8666 -14.1384 -14.1384 -13.9594 -13.9594 -6.5754 -6.5754 -3.0791 -3.0791 -2.6854 -2.6854 -1.7791 -1.7791 -1.6528 -1.6528 -1.1944 -1.1944 -1.1140 -1.1140 1.6040 1.6040 1.9918 1.9918 4.0801 4.0801 4.2941 4.2941 4.5422 4.5422 4.6656 4.6656 5.2259 5.2259 5.5092 5.5092 5.8501 5.8501 8.9379 8.9379 9.0162 9.0162 9.9295 9.9295 10.8266 10.8266 k = 0.2727 0.1575-0.0000 ( 11846 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.1344 -14.1344 -13.9628 -13.9628 -6.5791 -6.5791 -3.0750 -3.0750 -2.6935 -2.6935 -1.7780 -1.7780 -1.6468 -1.6468 -1.2060 -1.2060 -1.1150 -1.1150 1.6071 1.6071 2.0013 2.0013 4.0825 4.0825 4.3051 4.3051 4.5430 4.5430 4.6689 4.6689 5.2230 5.2230 5.5066 5.5066 5.8747 5.8747 8.9101 8.9101 9.0143 9.0143 9.9027 9.9027 10.8284 10.8284 k = 0.2879 0.1662-0.0000 ( 11842 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.1304 -14.1304 -13.9663 -13.9663 -6.5827 -6.5827 -3.0707 -3.0707 -2.7016 -2.7016 -1.7771 -1.7771 -1.6399 -1.6399 -1.2187 -1.2187 -1.1158 -1.1158 1.6102 1.6102 2.0106 2.0106 4.0863 4.0863 4.3163 4.3163 4.5437 4.5437 4.6721 4.6721 5.2197 5.2197 5.5038 5.5038 5.8972 5.8972 8.8856 8.8856 9.0142 9.0142 9.8782 9.8782 10.8278 10.8278 k = 0.3030 0.1750-0.0000 ( 11854 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.1262 -14.1262 -13.9699 -13.9699 -6.5862 -6.5862 -3.0662 -3.0662 -2.7097 -2.7097 -1.7764 -1.7764 -1.6321 -1.6321 -1.2322 -1.2322 -1.1165 -1.1165 1.6131 1.6131 2.0197 2.0197 4.0915 4.0915 4.3274 4.3274 4.5442 4.5442 4.6752 4.6752 5.2160 5.2160 5.5007 5.5007 5.9177 5.9177 8.8651 8.8651 9.0147 9.0147 9.8559 9.8559 10.8264 10.8264 k = 0.3182 0.1837-0.0000 ( 11846 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.1221 -14.1221 -13.9736 -13.9736 -6.5897 -6.5897 -3.0615 -3.0615 -2.7177 -2.7177 -1.7758 -1.7758 -1.6234 -1.6234 -1.2466 -1.2466 -1.1170 -1.1170 1.6158 1.6158 2.0286 2.0286 4.0979 4.0979 4.3385 4.3385 4.5446 4.5446 4.6783 4.6783 5.2120 5.2120 5.4973 5.4973 5.9359 5.9359 8.8486 8.8486 9.0153 9.0153 9.8359 9.8359 10.8255 10.8255 k = 0.3333 0.1925-0.0000 ( 11848 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.1178 -14.1178 -13.9774 -13.9774 -6.5930 -6.5930 -3.0567 -3.0567 -2.7255 -2.7255 -1.7754 -1.7754 -1.6138 -1.6138 -1.2618 -1.2618 -1.1175 -1.1175 1.6183 1.6183 2.0371 2.0371 4.1053 4.1053 4.3493 4.3493 4.5449 4.5449 4.6812 4.6812 5.2077 5.2077 5.4938 5.4938 5.9520 5.9520 8.8358 8.8358 9.0158 9.0158 9.8179 9.8179 10.8267 10.8267 k = 0.3485 0.2012-0.0000 ( 11844 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.1136 -14.1136 -13.9811 -13.9811 -6.5961 -6.5961 -3.0519 -3.0519 -2.7331 -2.7331 -1.7752 -1.7752 -1.6033 -1.6033 -1.2775 -1.2775 -1.1180 -1.1180 1.6206 1.6206 2.0451 2.0451 4.1134 4.1134 4.3598 4.3598 4.5450 4.5450 4.6839 4.6839 5.2033 5.2033 5.4902 5.4902 5.9661 5.9661 8.8264 8.8264 9.0159 9.0159 9.8020 9.8020 10.8309 10.8309 k = 0.3636 0.2099-0.0000 ( 11844 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.1095 -14.1095 -13.9848 -13.9848 -6.5990 -6.5990 -3.0471 -3.0471 -2.7405 -2.7405 -1.7751 -1.7751 -1.5920 -1.5920 -1.2938 -1.2938 -1.1184 -1.1184 1.6227 1.6227 2.0526 2.0526 4.1220 4.1220 4.3698 4.3698 4.5451 4.5451 4.6864 4.6864 5.1987 5.1987 5.4866 5.4866 5.9782 5.9782 8.8198 8.8198 9.0156 9.0156 9.7879 9.7879 10.8391 10.8391 k = 0.3788 0.2187-0.0000 ( 11836 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.1054 -14.1054 -13.9885 -13.9885 -6.6018 -6.6018 -3.0424 -3.0424 -2.7475 -2.7475 -1.7751 -1.7751 -1.5799 -1.5799 -1.3105 -1.3105 -1.1187 -1.1187 1.6246 1.6246 2.0594 2.0594 4.1308 4.1308 4.3792 4.3792 4.5450 4.5450 4.6886 4.6886 5.1941 5.1941 5.4831 5.4831 5.9884 5.9884 8.8156 8.8156 9.0149 9.0149 9.7757 9.7757 10.8515 10.8515 k = 0.3939 0.2274-0.0000 ( 11848 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.1016 -14.1016 -13.9920 -13.9920 -6.6042 -6.6042 -3.0379 -3.0379 -2.7540 -2.7540 -1.7752 -1.7752 -1.5670 -1.5670 -1.3276 -1.3276 -1.1190 -1.1190 1.6263 1.6263 2.0657 2.0657 4.1395 4.1395 4.3880 4.3880 4.5449 4.5449 4.6906 4.6906 5.1897 5.1897 5.4797 5.4797 5.9970 5.9970 8.8133 8.8133 9.0138 9.0138 9.7653 9.7653 10.8682 10.8682 k = 0.4091 0.2362-0.0000 ( 11864 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0979 -14.0979 -13.9954 -13.9954 -6.6064 -6.6064 -3.0337 -3.0337 -2.7599 -2.7599 -1.7754 -1.7754 -1.5535 -1.5535 -1.3448 -1.3448 -1.1193 -1.1193 1.6277 1.6277 2.0712 2.0712 4.1478 4.1478 4.3959 4.3959 4.5448 4.5448 4.6923 4.6923 5.1854 5.1854 5.4765 5.4765 6.0040 6.0040 8.8125 8.8125 9.0123 9.0123 9.7564 9.7564 10.8885 10.8885 k = 0.4242 0.2449-0.0000 ( 11858 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0945 -14.0945 -13.9985 -13.9985 -6.6083 -6.6083 -3.0299 -3.0299 -2.7652 -2.7652 -1.7756 -1.7756 -1.5395 -1.5395 -1.3621 -1.3621 -1.1195 -1.1195 1.6289 1.6289 2.0759 2.0759 4.1555 4.1555 4.4028 4.4028 4.5446 4.5446 4.6938 4.6938 5.1816 5.1816 5.4737 5.4737 6.0097 6.0097 8.8126 8.8126 9.0107 9.0107 9.7491 9.7491 10.9116 10.9116 k = 0.4394 0.2537-0.0000 ( 11854 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0915 -14.0915 -14.0012 -14.0012 -6.6099 -6.6099 -3.0266 -3.0266 -2.7697 -2.7697 -1.7758 -1.7758 -1.5251 -1.5251 -1.3791 -1.3791 -1.1197 -1.1197 1.6299 1.6299 2.0798 2.0798 4.1621 4.1621 4.4087 4.4087 4.5444 4.5444 4.6949 4.6949 5.1782 5.1782 5.4713 5.4713 6.0141 6.0141 8.8133 8.8133 9.0091 9.0091 9.7433 9.7433 10.9358 10.9358 k = 0.4545 0.2624-0.0000 ( 11844 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0891 -14.0891 -14.0035 -14.0035 -6.6111 -6.6111 -3.0239 -3.0239 -2.7733 -2.7733 -1.7759 -1.7759 -1.5106 -1.5106 -1.3958 -1.3958 -1.1198 -1.1198 1.6307 1.6307 2.0829 2.0829 4.1676 4.1676 4.4134 4.4134 4.5442 4.5442 4.6958 4.6958 5.1754 5.1754 5.4694 5.4694 6.0174 6.0174 8.8142 8.8142 9.0076 9.0076 9.7388 9.7388 10.9589 10.9589 k = 0.4697 0.2712-0.0000 ( 11840 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0872 -14.0872 -14.0053 -14.0053 -6.6120 -6.6120 -3.0219 -3.0219 -2.7760 -2.7760 -1.7761 -1.7761 -1.4966 -1.4966 -1.4113 -1.4113 -1.1199 -1.1199 1.6312 1.6312 2.0851 2.0851 4.1717 4.1717 4.4169 4.4169 4.5440 4.5440 4.6964 4.6964 5.1734 5.1734 5.4679 5.4679 6.0197 6.0197 8.8150 8.8150 9.0064 9.0064 9.7357 9.7357 10.9783 10.9783 k = 0.4848 0.2799-0.0000 ( 11848 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0860 -14.0860 -14.0064 -14.0064 -6.6126 -6.6126 -3.0207 -3.0207 -2.7776 -2.7776 -1.7761 -1.7761 -1.4848 -1.4848 -1.4240 -1.4240 -1.1200 -1.1200 1.6315 1.6315 2.0865 2.0865 4.1742 4.1742 4.4190 4.4190 4.5439 4.5439 4.6968 4.6968 5.1721 5.1721 5.4670 5.4670 6.0211 6.0211 8.8156 8.8156 9.0057 9.0057 9.7338 9.7338 10.9914 10.9914 k = 0.5000 0.2887-0.0000 ( 11842 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0856 -14.0856 -14.0067 -14.0067 -6.6128 -6.6128 -3.0202 -3.0202 -2.7781 -2.7781 -1.7762 -1.7762 -1.4796 -1.4796 -1.4295 -1.4295 -1.1200 -1.1200 1.6317 1.6317 2.0869 2.0869 4.1751 4.1751 4.4197 4.4197 4.5439 4.5439 4.6969 4.6969 5.1717 5.1717 5.4667 5.4667 6.0215 6.0215 8.8159 8.8159 9.0054 9.0054 9.7332 9.7332 10.9960 10.9960 k = 0.5000 0.2887-0.0000 ( 11842 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0856 -14.0856 -14.0067 -14.0067 -6.6128 -6.6128 -3.0202 -3.0202 -2.7781 -2.7781 -1.7762 -1.7762 -1.4796 -1.4796 -1.4295 -1.4295 -1.1200 -1.1200 1.6317 1.6317 2.0869 2.0869 4.1751 4.1751 4.4197 4.4197 4.5439 4.5439 4.6969 4.6969 5.1717 5.1717 5.4667 5.4667 6.0215 6.0215 8.8159 8.8159 9.0054 9.0054 9.7332 9.7332 10.9960 10.9960 k = 0.4912 0.3039-0.0000 ( 11844 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0855 -14.0855 -14.0069 -14.0069 -6.6128 -6.6128 -3.0199 -3.0199 -2.7785 -2.7785 -1.7757 -1.7757 -1.4798 -1.4798 -1.4295 -1.4295 -1.1205 -1.1205 1.6317 1.6317 2.0874 2.0874 4.1754 4.1754 4.4185 4.4185 4.5453 4.5453 4.6970 4.6970 5.1716 5.1716 5.4666 5.4666 6.0211 6.0211 8.8159 8.8159 9.0055 9.0055 9.7359 9.7359 10.9933 10.9933 k = 0.4825 0.3191-0.0000 ( 11850 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0851 -14.0851 -14.0072 -14.0072 -6.6131 -6.6131 -3.0187 -3.0187 -2.7798 -2.7798 -1.7743 -1.7743 -1.4804 -1.4804 -1.4295 -1.4295 -1.1219 -1.1219 1.6317 1.6317 2.0887 2.0887 4.1763 4.1763 4.4149 4.4149 4.5492 4.5492 4.6972 4.6972 5.1715 5.1715 5.4662 5.4662 6.0197 6.0197 8.8160 8.8160 9.0059 9.0059 9.7442 9.7442 10.9853 10.9853 k = 0.4737 0.3343-0.0000 ( 11852 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0845 -14.0845 -14.0078 -14.0078 -6.6134 -6.6134 -3.0168 -3.0168 -2.7819 -2.7819 -1.7721 -1.7721 -1.4815 -1.4815 -1.4295 -1.4295 -1.1242 -1.1242 1.6317 1.6317 2.0910 2.0910 4.1780 4.1780 4.4096 4.4096 4.5553 4.5553 4.6976 4.6976 5.1713 5.1713 5.4656 5.4656 6.0176 6.0176 8.8162 8.8162 9.0065 9.0065 9.7580 9.7580 10.9726 10.9726 k = 0.4649 0.3494-0.0000 ( 11868 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0837 -14.0837 -14.0086 -14.0086 -6.6139 -6.6139 -3.0142 -3.0142 -2.7847 -2.7847 -1.7690 -1.7690 -1.4829 -1.4829 -1.4295 -1.4295 -1.1274 -1.1274 1.6317 1.6317 2.0940 2.0940 4.1802 4.1802 4.4029 4.4029 4.5628 4.5628 4.6981 4.6981 5.1710 5.1710 5.4647 5.4647 6.0147 6.0147 8.8166 8.8166 9.0071 9.0071 9.7770 9.7770 10.9560 10.9560 k = 0.4561 0.3646-0.0000 ( 11878 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0826 -14.0826 -14.0096 -14.0096 -6.6145 -6.6145 -3.0108 -3.0108 -2.7884 -2.7884 -1.7650 -1.7650 -1.4847 -1.4847 -1.4296 -1.4296 -1.1313 -1.1313 1.6318 1.6318 2.0978 2.0978 4.1831 4.1831 4.3954 4.3954 4.5714 4.5714 4.6987 4.6987 5.1706 5.1706 5.4635 5.4635 6.0112 6.0112 8.8173 8.8173 9.0076 9.0076 9.8012 9.8012 10.9363 10.9363 k = 0.4474 0.3798-0.0000 ( 11868 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0812 -14.0812 -14.0108 -14.0108 -6.6153 -6.6153 -3.0067 -3.0067 -2.7928 -2.7928 -1.7603 -1.7603 -1.4868 -1.4868 -1.4299 -1.4299 -1.1359 -1.1359 1.6318 1.6318 2.1022 2.1022 4.1867 4.1867 4.3873 4.3873 4.5806 4.5806 4.6994 4.6994 5.1701 5.1701 5.4622 5.4622 6.0072 6.0072 8.8184 8.8184 9.0079 9.0079 9.8303 9.8303 10.9145 10.9145 k = 0.4386 0.3950-0.0000 ( 11856 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0797 -14.0797 -14.0123 -14.0123 -6.6161 -6.6161 -3.0020 -3.0020 -2.7979 -2.7979 -1.7550 -1.7550 -1.4890 -1.4890 -1.4303 -1.4303 -1.1410 -1.1410 1.6319 1.6319 2.1071 2.1071 4.1909 4.1909 4.3791 4.3791 4.5900 4.5900 4.7003 4.7003 5.1696 5.1696 5.4606 5.4606 6.0027 6.0027 8.8201 8.8201 9.0078 9.0078 9.8640 9.8640 10.8913 10.8913 k = 0.4298 0.4102-0.0000 ( 11851 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0779 -14.0779 -14.0140 -14.0140 -6.6170 -6.6170 -2.9966 -2.9966 -2.8037 -2.8037 -1.7490 -1.7490 -1.4914 -1.4914 -1.4311 -1.4311 -1.1465 -1.1465 1.6320 1.6320 2.1124 2.1124 4.1958 4.1958 4.3708 4.3708 4.5994 4.5994 4.7012 4.7012 5.1689 5.1689 5.4589 5.4589 5.9980 5.9980 8.8224 8.8224 9.0070 9.0070 9.9021 9.9021 10.8673 10.8673 k = 0.4211 0.4254-0.0000 ( 11855 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0759 -14.0759 -14.0158 -14.0158 -6.6179 -6.6179 -2.9905 -2.9905 -2.8101 -2.8101 -1.7426 -1.7426 -1.4938 -1.4938 -1.4322 -1.4322 -1.1522 -1.1522 1.6321 1.6321 2.1178 2.1178 4.2013 4.2013 4.3625 4.3625 4.6084 4.6084 4.7021 4.7021 5.1682 5.1682 5.4570 5.4570 5.9931 5.9931 8.8254 8.8254 9.0054 9.0054 9.9442 9.9442 10.8432 10.8432 k = 0.4123 0.4406-0.0000 ( 11845 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0737 -14.0737 -14.0179 -14.0179 -6.6189 -6.6189 -2.9839 -2.9839 -2.8171 -2.8171 -1.7359 -1.7359 -1.4961 -1.4961 -1.4338 -1.4338 -1.1579 -1.1579 1.6322 1.6322 2.1234 2.1234 4.2075 4.2075 4.3544 4.3544 4.6170 4.6170 4.7031 4.7031 5.1674 5.1674 5.4550 5.4550 5.9883 5.9883 8.8293 8.8293 9.0028 9.0028 9.9897 9.9897 10.8191 10.8191 k = 0.4035 0.4558-0.0000 ( 11831 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8666 -40.8666 -14.0712 -14.0712 -14.0203 -14.0203 -6.6198 -6.6198 -2.9768 -2.9768 -2.8247 -2.8247 -1.7290 -1.7290 -1.4981 -1.4981 -1.4359 -1.4359 -1.1635 -1.1635 1.6323 1.6323 2.1288 2.1288 4.2143 4.2143 4.3464 4.3464 4.6250 4.6250 4.7041 4.7041 5.1665 5.1665 5.4530 5.4530 5.9837 5.9837 8.8342 8.8342 8.9992 8.9992 10.0381 10.0381 10.7957 10.7957 k = 0.3947 0.4710-0.0000 ( 11821 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8666 -40.8666 -14.0686 -14.0686 -14.0228 -14.0228 -6.6208 -6.6208 -2.9692 -2.9692 -2.8327 -2.8327 -1.7221 -1.7221 -1.4997 -1.4997 -1.4386 -1.4386 -1.1688 -1.1688 1.6324 1.6324 2.1341 2.1341 4.2216 4.2216 4.3385 4.3385 4.6323 4.6323 4.7051 4.7051 5.1656 5.1656 5.4510 5.4510 5.9793 5.9793 8.8400 8.8400 8.9945 8.9945 10.0887 10.0887 10.7735 10.7735 k = 0.3860 0.4862-0.0000 ( 11815 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8666 -40.8666 -14.0658 -14.0658 -14.0255 -14.0255 -6.6217 -6.6217 -2.9611 -2.9611 -2.8412 -2.8412 -1.7155 -1.7155 -1.5006 -1.5006 -1.4420 -1.4420 -1.1736 -1.1736 1.6326 1.6326 2.1389 2.1389 4.2294 4.2294 4.3307 4.3307 4.6387 4.6387 4.7061 4.7061 5.1647 5.1647 5.4490 5.4490 5.9753 5.9753 8.8468 8.8468 8.9887 8.9887 10.1403 10.1403 10.7533 10.7533 k = 0.3772 0.5014-0.0000 ( 11807 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.0628 -14.0628 -14.0284 -14.0284 -6.6225 -6.6225 -2.9527 -2.9527 -2.8500 -2.8500 -1.7093 -1.7093 -1.5007 -1.5007 -1.4462 -1.4462 -1.1779 -1.1779 1.6327 1.6327 2.1433 2.1433 4.2376 4.2376 4.3230 4.3230 4.6442 4.6442 4.7070 4.7070 5.1638 5.1638 5.4472 5.4472 5.9719 5.9719 8.8544 8.8544 8.9819 8.9819 10.1912 10.1912 10.7368 10.7368 k = 0.3684 0.5166-0.0000 ( 11819 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8666 -40.8666 -14.0596 -14.0596 -14.0314 -14.0314 -6.6232 -6.6232 -2.9441 -2.9441 -2.8589 -2.8589 -1.7039 -1.7039 -1.4996 -1.4996 -1.4511 -1.4511 -1.1815 -1.1815 1.6328 1.6328 2.1470 2.1470 4.2461 4.2461 4.3152 4.3152 4.6488 4.6488 4.7078 4.7078 5.1629 5.1629 5.4456 5.4456 5.9690 5.9690 8.8626 8.8626 8.9743 8.9743 10.2390 10.2390 10.7265 10.7265 k = 0.3596 0.5318-0.0000 ( 11823 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8666 -40.8666 -14.0563 -14.0563 -14.0347 -14.0347 -6.6238 -6.6238 -2.9354 -2.9354 -2.8679 -2.8679 -1.6995 -1.6995 -1.4973 -1.4973 -1.4567 -1.4567 -1.1843 -1.1843 1.6329 1.6329 2.1501 2.1501 4.2549 4.2549 4.3075 4.3075 4.6523 4.6523 4.7085 4.7085 5.1622 5.1622 5.4442 5.4442 5.9667 5.9667 8.8711 8.8711 8.9664 8.9664 10.2801 10.2801 10.7260 10.7260 k = 0.3509 0.5470-0.0000 ( 11835 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0528 -14.0528 -14.0381 -14.0381 -6.6243 -6.6243 -2.9269 -2.9269 -2.8765 -2.8765 -1.6963 -1.6963 -1.4935 -1.4935 -1.4630 -1.4630 -1.1863 -1.1863 1.6330 1.6330 2.1523 2.1523 4.2636 4.2636 4.2996 4.2996 4.6548 4.6548 4.7091 4.7091 5.1616 5.1616 5.4431 5.4431 5.9651 5.9651 8.8792 8.8792 8.9589 8.9589 10.3108 10.3108 10.7391 10.7391 k = 0.3421 0.5622-0.0000 ( 11843 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0492 -14.0492 -14.0417 -14.0417 -6.6246 -6.6246 -2.9198 -2.9198 -2.8838 -2.8838 -1.6943 -1.6943 -1.4885 -1.4885 -1.4696 -1.4696 -1.1875 -1.1875 1.6330 1.6330 2.1537 2.1537 4.2720 4.2720 4.2919 4.2919 4.6563 4.6563 4.7094 4.7094 5.1612 5.1612 5.4425 5.4425 5.9641 5.9641 8.8854 8.8854 8.9530 8.9530 10.3284 10.3284 10.7676 10.7676 k = 0.3333 0.5774-0.0000 ( 11847 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0455 -14.0455 -14.0454 -14.0454 -6.6247 -6.6247 -2.9166 -2.9166 -2.8871 -2.8871 -1.6937 -1.6937 -1.4848 -1.4848 -1.4738 -1.4738 -1.1879 -1.1879 1.6330 1.6330 2.1542 2.1542 4.2774 4.2774 4.2869 4.2869 4.6568 4.6568 4.7096 4.7096 5.1610 5.1610 5.4422 5.4422 5.9638 5.9638 8.8879 8.8879 8.9506 8.9506 10.3337 10.3337 10.7955 10.7955 k = 0.3333 0.5774-0.0000 ( 11847 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0455 -14.0455 -14.0454 -14.0454 -6.6247 -6.6247 -2.9166 -2.9166 -2.8871 -2.8871 -1.6937 -1.6937 -1.4848 -1.4848 -1.4738 -1.4738 -1.1879 -1.1879 1.6330 1.6330 2.1542 2.1542 4.2774 4.2774 4.2869 4.2869 4.6568 4.6568 4.7096 4.7096 5.1610 5.1610 5.4422 5.4422 5.9638 5.9638 8.8879 8.8879 8.9506 8.9506 10.3337 10.3337 10.7955 10.7955 k = 0.3246 0.5622-0.0000 ( 11847 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0493 -14.0493 -14.0416 -14.0416 -6.6246 -6.6246 -2.9199 -2.9199 -2.8837 -2.8837 -1.6943 -1.6943 -1.4894 -1.4894 -1.4686 -1.4686 -1.1875 -1.1875 1.6330 1.6330 2.1537 2.1537 4.2720 4.2720 4.2919 4.2919 4.6563 4.6563 4.7094 4.7094 5.1612 5.1612 5.4425 5.4425 5.9641 5.9641 8.8852 8.8852 8.9531 8.9531 10.3297 10.3297 10.7614 10.7614 k = 0.3158 0.5470-0.0000 ( 11843 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0533 -14.0533 -14.0376 -14.0376 -6.6243 -6.6243 -2.9274 -2.9274 -2.8761 -2.8761 -1.6960 -1.6960 -1.4977 -1.4977 -1.4588 -1.4588 -1.1864 -1.1864 1.6329 1.6329 2.1523 2.1523 4.2632 4.2632 4.2996 4.2996 4.6549 4.6549 4.7090 4.7090 5.1617 5.1617 5.4432 5.4432 5.9649 5.9649 8.8781 8.8781 8.9597 8.9597 10.3204 10.3204 10.7109 10.7109 k = 0.3070 0.5318-0.0000 ( 11839 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0575 -14.0575 -14.0335 -14.0335 -6.6237 -6.6237 -2.9364 -2.9364 -2.8667 -2.8667 -1.6987 -1.6987 -1.5069 -1.5069 -1.4472 -1.4472 -1.1847 -1.1847 1.6328 1.6328 2.1499 2.1499 4.2535 4.2535 4.3071 4.3071 4.6526 4.6526 4.7083 4.7083 5.1627 5.1627 5.4445 5.4445 5.9662 5.9662 8.8681 8.8681 8.9685 8.9685 10.3088 10.3088 10.6605 10.6605 k = 0.2982 0.5166-0.0000 ( 11843 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0617 -14.0617 -14.0294 -14.0294 -6.6229 -6.6229 -2.9460 -2.9460 -2.8567 -2.8567 -1.7022 -1.7022 -1.5165 -1.5165 -1.4343 -1.4343 -1.1825 -1.1825 1.6326 1.6326 2.1465 2.1465 4.2433 4.2433 4.3141 4.3141 4.6495 4.6495 4.7074 4.7074 5.1641 5.1641 5.4463 5.4463 5.9678 5.9678 8.8567 8.8567 8.9782 8.9782 10.2974 10.2974 10.6116 10.6116 k = 0.2895 0.5014-0.0000 ( 11827 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8666 -40.8666 -14.0661 -14.0661 -14.0252 -14.0252 -6.6218 -6.6218 -2.9558 -2.9558 -2.8464 -2.8464 -1.7063 -1.7063 -1.5264 -1.5264 -1.4203 -1.4203 -1.1798 -1.1798 1.6322 1.6322 2.1422 2.1422 4.2326 4.2326 4.3203 4.3203 4.6457 4.6457 4.7061 4.7061 5.1659 5.1659 5.4486 5.4486 5.9695 5.9695 8.8446 8.8446 8.9878 8.9878 10.2877 10.2877 10.5644 10.5644 k = 0.2807 0.4862-0.0000 ( 11823 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8666 -40.8666 -14.0705 -14.0705 -14.0209 -14.0209 -6.6205 -6.6205 -2.9656 -2.9656 -2.8359 -2.8359 -1.7108 -1.7108 -1.5365 -1.5365 -1.4056 -1.4056 -1.1768 -1.1768 1.6318 1.6318 2.1370 2.1370 4.2214 4.2214 4.3257 4.3257 4.6411 4.6411 4.7046 4.7046 5.1683 5.1683 5.4514 5.4514 5.9713 5.9713 8.8324 8.8324 8.9967 8.9967 10.2810 10.2810 10.5192 10.5192 k = 0.2719 0.4710-0.0000 ( 11825 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8666 -40.8666 -14.0750 -14.0750 -14.0166 -14.0166 -6.6189 -6.6189 -2.9753 -2.9753 -2.8253 -2.8253 -1.7156 -1.7156 -1.5466 -1.5466 -1.3903 -1.3903 -1.1734 -1.1734 1.6312 1.6312 2.1310 2.1310 4.2098 4.2098 4.3302 4.3302 4.6360 4.6360 4.7029 4.7029 5.1711 5.1711 5.4546 5.4546 5.9728 5.9728 8.8205 8.8205 9.0047 9.0047 10.2779 10.2779 10.4759 10.4759 k = 0.2632 0.4558-0.0000 ( 11821 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8666 -40.8666 -14.0796 -14.0796 -14.0123 -14.0123 -6.6171 -6.6171 -2.9848 -2.9848 -2.8147 -2.8147 -1.7205 -1.7205 -1.5567 -1.5567 -1.3746 -1.3746 -1.1698 -1.1698 1.6305 1.6305 2.1242 2.1242 4.1979 4.1979 4.3336 4.3336 4.6304 4.6304 4.7009 4.7009 5.1744 5.1744 5.4582 5.4582 5.9740 5.9740 8.8091 8.8091 9.0114 9.0114 10.2791 10.2791 10.4347 10.4347 k = 0.2544 0.4406-0.0000 ( 11835 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0842 -14.0842 -14.0080 -14.0080 -6.6150 -6.6150 -2.9941 -2.9941 -2.8041 -2.8041 -1.7255 -1.7255 -1.5666 -1.5666 -1.3586 -1.3586 -1.1660 -1.1660 1.6297 1.6297 2.1167 2.1167 4.1858 4.1858 4.3360 4.3360 4.6244 4.6244 4.6987 4.6987 5.1781 5.1781 5.4621 5.4621 5.9745 5.9745 8.7989 8.7989 9.0167 9.0167 10.2847 10.2847 10.3957 10.3957 k = 0.2456 0.4254-0.0000 ( 11819 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8666 -40.8666 -14.0889 -14.0889 -14.0036 -14.0036 -6.6127 -6.6127 -3.0031 -3.0031 -2.7937 -2.7937 -1.7305 -1.7305 -1.5764 -1.5764 -1.3425 -1.3425 -1.1621 -1.1621 1.6287 1.6287 2.1085 2.1085 4.1737 4.1737 4.3372 4.3372 4.6181 4.6181 4.6963 4.6963 5.1821 5.1821 5.4662 5.4662 5.9741 5.9741 8.7900 8.7900 9.0206 9.0206 10.2944 10.2944 10.3593 10.3593 k = 0.2368 0.4102-0.0000 ( 11819 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8666 -40.8666 -14.0935 -14.0935 -13.9993 -13.9993 -6.6101 -6.6101 -3.0118 -3.0118 -2.7833 -2.7833 -1.7354 -1.7354 -1.5859 -1.5859 -1.3264 -1.3264 -1.1582 -1.1582 1.6275 1.6275 2.0997 2.0997 4.1616 4.1616 4.3373 4.3373 4.6116 4.6116 4.6937 4.6937 5.1864 5.1864 5.4706 5.4706 5.9726 5.9726 8.7830 8.7830 9.0232 9.0232 10.3045 10.3045 10.3296 10.3296 k = 0.2281 0.3950-0.0000 ( 11821 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8666 -40.8666 -14.0982 -14.0982 -13.9950 -13.9950 -6.6074 -6.6074 -3.0201 -3.0201 -2.7730 -2.7730 -1.7401 -1.7401 -1.5951 -1.5951 -1.3104 -1.3104 -1.1542 -1.1542 1.6261 1.6261 2.0903 2.0903 4.1497 4.1497 4.3362 4.3362 4.6050 4.6050 4.6910 4.6910 5.1908 5.1908 5.4750 5.4750 5.9697 5.9697 8.7783 8.7783 9.0244 9.0244 10.2866 10.2866 10.3346 10.3346 k = 0.2193 0.3798-0.0000 ( 11813 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1029 -14.1029 -13.9908 -13.9908 -6.6044 -6.6044 -3.0281 -3.0281 -2.7628 -2.7628 -1.7447 -1.7447 -1.6039 -1.6039 -1.2947 -1.2947 -1.1503 -1.1503 1.6244 1.6244 2.0806 2.0806 4.1382 4.1382 4.3341 4.3341 4.5985 4.5985 4.6882 4.6882 5.1954 5.1954 5.4795 5.4795 5.9651 5.9651 8.7764 8.7764 9.0245 9.0245 10.2580 10.2580 10.3570 10.3570 k = 0.2105 0.3646-0.0000 ( 11815 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1075 -14.1075 -13.9866 -13.9866 -6.6012 -6.6012 -3.0357 -3.0357 -2.7528 -2.7528 -1.7490 -1.7490 -1.6123 -1.6123 -1.2793 -1.2793 -1.1465 -1.1465 1.6226 1.6226 2.0705 2.0705 4.1273 4.1273 4.3308 4.3308 4.5921 4.5921 4.6852 4.6852 5.2000 5.2000 5.4839 5.4839 5.9587 5.9587 8.7778 8.7778 9.0236 9.0236 10.2311 10.2311 10.3841 10.3841 k = 0.2018 0.3494-0.0000 ( 11825 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8666 -40.8666 -14.1121 -14.1121 -13.9824 -13.9824 -6.5979 -6.5979 -3.0429 -3.0429 -2.7429 -2.7429 -1.7532 -1.7532 -1.6203 -1.6203 -1.2643 -1.2643 -1.1428 -1.1428 1.6206 1.6206 2.0600 2.0600 4.1172 4.1172 4.3265 4.3265 4.5860 4.5860 4.6822 4.6822 5.2045 5.2045 5.4883 5.4883 5.9501 5.9501 8.7829 8.7829 9.0219 9.0219 10.2069 10.2069 10.4144 10.4144 k = 0.1930 0.3343-0.0000 ( 11829 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8666 -40.8666 -14.1167 -14.1167 -13.9784 -13.9784 -6.5944 -6.5944 -3.0497 -3.0497 -2.7332 -2.7332 -1.7572 -1.7572 -1.6277 -1.6277 -1.2499 -1.2499 -1.1392 -1.1392 1.6184 1.6184 2.0494 2.0494 4.1080 4.1080 4.3212 4.3212 4.5800 4.5800 4.6791 4.6791 5.2088 5.2088 5.4924 5.4924 5.9392 5.9392 8.7922 8.7922 9.0196 9.0196 10.1857 10.1857 10.4469 10.4469 k = 0.1842 0.3191-0.0000 ( 11831 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8666 -40.8666 -14.1211 -14.1211 -13.9744 -13.9744 -6.5908 -6.5908 -3.0560 -3.0560 -2.7236 -2.7236 -1.7609 -1.7609 -1.6346 -1.6346 -1.2360 -1.2360 -1.1357 -1.1357 1.6159 1.6159 2.0386 2.0386 4.0998 4.0998 4.3150 4.3150 4.5744 4.5744 4.6760 4.6760 5.2129 5.2129 5.4964 5.4964 5.9258 5.9258 8.8059 8.8059 9.0170 9.0170 10.1678 10.1678 10.4807 10.4807 k = 0.1754 0.3039-0.0000 ( 11827 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8666 -40.8666 -14.1255 -14.1255 -13.9705 -13.9705 -6.5872 -6.5872 -3.0620 -3.0620 -2.7142 -2.7142 -1.7644 -1.7644 -1.6409 -1.6409 -1.2229 -1.2229 -1.1323 -1.1323 1.6132 1.6132 2.0278 2.0278 4.0929 4.0929 4.3081 4.3081 4.5692 4.5692 4.6729 4.6729 5.2168 5.2168 5.5000 5.5000 5.9100 5.9100 8.8246 8.8246 9.0142 9.0142 10.1536 10.1536 10.5146 10.5146 k = 0.1667 0.2887-0.0000 ( 11839 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.1298 -14.1298 -13.9668 -13.9668 -6.5834 -6.5834 -3.0675 -3.0675 -2.7051 -2.7051 -1.7677 -1.7677 -1.6467 -1.6467 -1.2107 -1.2107 -1.1291 -1.1291 1.6104 1.6104 2.0169 2.0169 4.0874 4.0874 4.3006 4.3006 4.5643 4.5643 4.6698 4.6698 5.2203 5.2203 5.5034 5.5034 5.8916 5.8916 8.8483 8.8483 9.0115 9.0115 10.1431 10.1431 10.5473 10.5473 k = 0.1579 0.2735-0.0000 ( 11835 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8666 -40.8666 -14.1340 -14.1340 -13.9631 -13.9631 -6.5797 -6.5797 -3.0726 -3.0726 -2.6961 -2.6961 -1.7708 -1.7708 -1.6520 -1.6520 -1.1993 -1.1993 -1.1259 -1.1259 1.6073 1.6073 2.0062 2.0062 4.0833 4.0833 4.2926 4.2926 4.5597 4.5597 4.6667 4.6667 5.2235 5.2235 5.5064 5.5064 5.8707 5.8707 8.8773 8.8773 9.0091 9.0091 10.1366 10.1366 10.5776 10.5776 k = 0.1491 0.2583-0.0000 ( 11823 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8666 -40.8666 -14.1380 -14.1380 -13.9597 -13.9597 -6.5759 -6.5759 -3.0774 -3.0774 -2.6874 -2.6874 -1.7737 -1.7737 -1.6566 -1.6566 -1.1888 -1.1888 -1.1228 -1.1228 1.6042 1.6042 1.9956 1.9956 4.0808 4.0808 4.2842 4.2842 4.5555 4.5555 4.6637 4.6637 5.2263 5.2263 5.5090 5.5090 5.8474 5.8474 8.9114 8.9114 9.0074 9.0074 10.1342 10.1342 10.6041 10.6041 k = 0.1404 0.2431-0.0000 ( 11815 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1419 -14.1419 -13.9563 -13.9563 -6.5721 -6.5721 -3.0817 -3.0817 -2.6790 -2.6790 -1.7764 -1.7764 -1.6608 -1.6608 -1.1795 -1.1795 -1.1197 -1.1197 1.6009 1.6009 1.9852 1.9852 4.0799 4.0799 4.2756 4.2756 4.5516 4.5516 4.6608 4.6608 5.2287 5.2287 5.5113 5.5113 5.8219 5.8219 8.9499 8.9499 9.0072 9.0072 10.1361 10.1361 10.6259 10.6259 k = 0.1316 0.2279-0.0000 ( 11807 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1457 -14.1457 -13.9531 -13.9531 -6.5684 -6.5684 -3.0856 -3.0856 -2.6708 -2.6708 -1.7788 -1.7788 -1.6644 -1.6644 -1.1712 -1.1712 -1.1166 -1.1166 1.5975 1.5975 1.9751 1.9751 4.0806 4.0806 4.2669 4.2669 4.5480 4.5480 4.6579 4.6579 5.2307 5.2307 5.5132 5.5132 5.7945 5.7945 8.9854 8.9854 9.0160 9.0160 10.1423 10.1423 10.6423 10.6423 k = 0.1228 0.2127-0.0000 ( 11809 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1492 -14.1492 -13.9501 -13.9501 -6.5648 -6.5648 -3.0892 -3.0892 -2.6629 -2.6629 -1.7811 -1.7811 -1.6675 -1.6675 -1.1642 -1.1642 -1.1133 -1.1133 1.5940 1.5940 1.9653 1.9653 4.0829 4.0829 4.2584 4.2584 4.5446 4.5446 4.6552 4.6552 5.2324 5.2324 5.5148 5.5148 5.7654 5.7654 8.9959 8.9959 9.0557 9.0557 10.1530 10.1530 10.6530 10.6530 k = 0.1140 0.1975-0.0000 ( 11793 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1526 -14.1526 -13.9472 -13.9472 -6.5613 -6.5613 -3.0924 -3.0924 -2.6553 -2.6553 -1.7831 -1.7831 -1.6702 -1.6702 -1.1584 -1.1584 -1.1098 -1.1098 1.5906 1.5906 1.9560 1.9560 4.0866 4.0866 4.2500 4.2500 4.5415 4.5415 4.6525 4.6525 5.2338 5.2338 5.5160 5.5160 5.7350 5.7350 8.9975 8.9975 9.1103 9.1103 10.1681 10.1681 10.6585 10.6585 k = 0.1053 0.1823-0.0000 ( 11797 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1558 -14.1558 -13.9445 -13.9445 -6.5580 -6.5580 -3.0952 -3.0952 -2.6481 -2.6481 -1.7850 -1.7850 -1.6725 -1.6725 -1.1538 -1.1538 -1.1063 -1.1063 1.5871 1.5871 1.9471 1.9471 4.0917 4.0917 4.2420 4.2420 4.5385 4.5385 4.6500 4.6500 5.2348 5.2348 5.5168 5.5168 5.7038 5.7038 8.9983 8.9983 9.1711 9.1711 10.1876 10.1876 10.6595 10.6595 k = 0.0965 0.1671-0.0000 ( 11803 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1588 -14.1588 -13.9420 -13.9420 -6.5547 -6.5547 -3.0978 -3.0978 -2.6412 -2.6412 -1.7866 -1.7866 -1.6744 -1.6744 -1.1502 -1.1502 -1.1026 -1.1026 1.5838 1.5838 1.9387 1.9387 4.0979 4.0979 4.2346 4.2346 4.5357 4.5357 4.6477 4.6477 5.2355 5.2355 5.5174 5.5174 5.6721 5.6721 8.9992 8.9992 9.2371 9.2371 10.2115 10.2115 10.6569 10.6569 k = 0.0877 0.1519-0.0000 ( 11799 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1615 -14.1615 -13.9397 -13.9397 -6.5517 -6.5517 -3.1000 -3.1000 -2.6348 -2.6348 -1.7881 -1.7881 -1.6760 -1.6760 -1.1475 -1.1475 -1.0990 -1.0990 1.5805 1.5805 1.9308 1.9308 4.1051 4.1051 4.2279 4.2279 4.5330 4.5330 4.6455 4.6455 5.2360 5.2360 5.5177 5.5177 5.6405 5.6405 9.0005 9.0005 9.3074 9.3074 10.2396 10.2396 10.6519 10.6519 k = 0.0789 0.1367-0.0000 ( 11811 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1640 -14.1640 -13.9376 -13.9376 -6.5489 -6.5489 -3.1020 -3.1020 -2.6289 -2.6289 -1.7893 -1.7893 -1.6772 -1.6772 -1.1457 -1.1457 -1.0955 -1.0955 1.5774 1.5774 1.9236 1.9236 4.1127 4.1127 4.2220 4.2220 4.5305 4.5305 4.6435 4.6435 5.2363 5.2363 5.5177 5.5177 5.6096 5.6096 9.0021 9.0021 9.3815 9.3815 10.2719 10.2719 10.6454 10.6454 k = 0.0702 0.1215-0.0000 ( 11805 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1663 -14.1663 -13.9357 -13.9357 -6.5464 -6.5464 -3.1037 -3.1037 -2.6234 -2.6234 -1.7904 -1.7904 -1.6783 -1.6783 -1.1444 -1.1444 -1.0923 -1.0923 1.5745 1.5745 1.9170 1.9170 4.1204 4.1204 4.2173 4.2173 4.5281 4.5281 4.6417 4.6417 5.2364 5.2364 5.5174 5.5174 5.5800 5.5800 9.0039 9.0039 9.4588 9.4588 10.3082 10.3082 10.6384 10.6384 k = 0.0614 0.1064-0.0000 ( 11817 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1684 -14.1684 -13.9340 -13.9340 -6.5440 -6.5440 -3.1052 -3.1052 -2.6185 -2.6185 -1.7913 -1.7913 -1.6791 -1.6791 -1.1436 -1.1436 -1.0893 -1.0893 1.5718 1.5718 1.9111 1.9111 4.1278 4.1278 4.2138 4.2138 4.5258 4.5258 4.6400 4.6400 5.2364 5.2364 5.5165 5.5165 5.5525 5.5525 9.0060 9.0060 9.5381 9.5381 10.3481 10.3481 10.6317 10.6317 k = 0.0526 0.0912-0.0000 ( 11827 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8665 -40.8665 -14.1701 -14.1701 -13.9325 -13.9325 -6.5420 -6.5420 -3.1064 -3.1064 -2.6141 -2.6141 -1.7921 -1.7921 -1.6797 -1.6797 -1.1431 -1.1431 -1.0867 -1.0867 1.5694 1.5694 1.9059 1.9059 4.1343 4.1343 4.2118 4.2118 4.5237 4.5237 4.6386 4.6386 5.2362 5.2362 5.5130 5.5130 5.5299 5.5299 9.0081 9.0081 9.6184 9.6184 10.3913 10.3913 10.6262 10.6262 k = 0.0439 0.0760-0.0000 ( 11847 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.1717 -14.1717 -13.9313 -13.9313 -6.5402 -6.5402 -3.1074 -3.1074 -2.6104 -2.6104 -1.7927 -1.7927 -1.6801 -1.6801 -1.1428 -1.1428 -1.0845 -1.0845 1.5674 1.5674 1.9015 1.9015 4.1395 4.1395 4.2114 4.2114 4.5217 4.5217 4.6373 4.6373 5.2361 5.2361 5.4985 5.4985 5.5210 5.5210 9.0101 9.0101 9.6977 9.6977 10.4373 10.4373 10.6227 10.6227 k = 0.0351 0.0608-0.0000 ( 11853 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.1729 -14.1729 -13.9303 -13.9303 -6.5388 -6.5388 -3.1083 -3.1083 -2.6073 -2.6073 -1.7932 -1.7932 -1.6805 -1.6805 -1.1427 -1.1427 -1.0826 -1.0826 1.5656 1.5656 1.8978 1.8978 4.1433 4.1433 4.2122 4.2122 4.5200 4.5200 4.6363 4.6363 5.2359 5.2359 5.4802 5.4802 5.5193 5.5193 9.0120 9.0120 9.7736 9.7736 10.4851 10.4851 10.6225 10.6225 k = 0.0263 0.0456-0.0000 ( 11857 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.1739 -14.1739 -13.9295 -13.9295 -6.5376 -6.5376 -3.1089 -3.1089 -2.6048 -2.6048 -1.7936 -1.7936 -1.6807 -1.6807 -1.1427 -1.1427 -1.0812 -1.0812 1.5642 1.5642 1.8950 1.8950 4.1457 4.1457 4.2139 4.2139 4.5186 4.5186 4.6355 4.6355 5.2357 5.2357 5.4648 5.4648 5.5186 5.5186 9.0136 9.0136 9.8424 9.8424 10.5325 10.5325 10.6276 10.6276 k = 0.0175 0.0304-0.0000 ( 11859 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.1746 -14.1746 -13.9289 -13.9289 -6.5368 -6.5368 -3.1093 -3.1093 -2.6030 -2.6030 -1.7938 -1.7938 -1.6809 -1.6809 -1.1428 -1.1428 -1.0802 -1.0802 1.5632 1.5632 1.8929 1.8929 4.1471 4.1471 4.2158 4.2158 4.5175 4.5175 4.6349 4.6349 5.2356 5.2356 5.4533 5.4533 5.5183 5.5183 9.0148 9.0148 9.8989 9.8989 10.5742 10.5742 10.6425 10.6425 k = 0.0088 0.0152-0.0000 ( 11851 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.1750 -14.1750 -13.9285 -13.9285 -6.5363 -6.5363 -3.1096 -3.1096 -2.6020 -2.6020 -1.7940 -1.7940 -1.6810 -1.6810 -1.1428 -1.1428 -1.0796 -1.0796 1.5626 1.5626 1.8917 1.8917 4.1478 4.1478 4.2171 4.2171 4.5168 4.5168 4.6345 4.6345 5.2355 5.2355 5.4462 5.4462 5.5181 5.5181 9.0156 9.0156 9.9368 9.9368 10.6009 10.6009 10.6714 10.6714 k = 0.0000 0.0000 0.0000 ( 11849 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.1751 -14.1751 -13.9284 -13.9284 -6.5361 -6.5361 -3.1097 -3.1097 -2.6016 -2.6016 -1.7940 -1.7940 -1.6810 -1.6810 -1.1428 -1.1428 -1.0794 -1.0794 1.5624 1.5624 1.8912 1.8912 4.1480 4.1480 4.2176 4.2176 4.5166 4.5166 4.6344 4.6344 5.2355 5.2355 5.4438 5.4438 5.5180 5.5180 9.0159 9.0159 9.9503 9.9503 10.6095 10.6095 10.6946 10.6946 k = 0.0000 0.0000 0.0000 ( 11849 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.1751 -14.1751 -13.9284 -13.9284 -6.5361 -6.5361 -3.1097 -3.1097 -2.6016 -2.6016 -1.7940 -1.7940 -1.6810 -1.6810 -1.1428 -1.1428 -1.0794 -1.0794 1.5624 1.5624 1.8912 1.8912 4.1480 4.1480 4.2176 4.2176 4.5166 4.5166 4.6344 4.6344 5.2355 5.2355 5.4438 5.4438 5.5180 5.5180 9.0159 9.0159 9.9503 9.9503 10.6095 10.6095 10.6946 10.6946 k = 0.0000 0.0000 0.0177 ( 11837 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8665 -40.8665 -14.1750 -14.1750 -13.9286 -13.9286 -6.5359 -6.5359 -3.1094 -3.1094 -2.6020 -2.6020 -1.7938 -1.7938 -1.6806 -1.6806 -1.1432 -1.1432 -1.0802 -1.0802 1.5278 1.5278 1.9275 1.9275 4.1369 4.1369 4.2079 4.2079 4.5291 4.5291 4.6452 4.6452 5.2360 5.2360 5.4448 5.4448 5.5181 5.5181 9.0187 9.0187 9.9522 9.9522 10.5486 10.5486 10.6256 10.6256 k = 0.0000 0.0000 0.0354 ( 11837 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8665 -40.8665 -14.1745 -14.1745 -13.9290 -13.9290 -6.5350 -6.5350 -3.1087 -3.1087 -2.6033 -2.6033 -1.7931 -1.7931 -1.6795 -1.6795 -1.1442 -1.1442 -1.0826 -1.0826 1.4498 1.4498 2.0105 2.0105 4.1073 4.1073 4.1814 4.1814 4.5630 4.5630 4.6749 4.6749 5.2376 5.2376 5.4477 5.4477 5.5184 5.5184 9.0274 9.0274 9.9580 9.9580 10.4450 10.4450 10.5182 10.5182 k = 0.0000 0.0000 0.0531 ( 11807 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1738 -14.1738 -13.9297 -13.9297 -6.5336 -6.5336 -3.1074 -3.1074 -2.6054 -2.6054 -1.7918 -1.7918 -1.6777 -1.6777 -1.1459 -1.1459 -1.0867 -1.0867 1.3565 1.3565 2.1121 2.1121 4.0662 4.0662 4.1435 4.1435 4.6112 4.6112 4.7178 4.7178 5.2405 5.2405 5.4524 5.4524 5.5189 5.5189 9.0418 9.0418 9.9676 9.9676 10.3353 10.3353 10.4069 10.4069 k = 0.0000 0.0000 0.0708 ( 11819 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1727 -14.1727 -13.9306 -13.9306 -6.5317 -6.5317 -3.1057 -3.1057 -2.6084 -2.6084 -1.7901 -1.7901 -1.6752 -1.6752 -1.1482 -1.1482 -1.0923 -1.0923 1.2586 1.2586 2.2216 2.2216 4.0191 4.0191 4.0990 4.0990 4.6683 4.6683 4.7689 4.7689 5.2450 5.2450 5.4588 5.4588 5.5197 5.5197 9.0619 9.0619 9.9806 9.9806 10.2251 10.2251 10.2952 10.2952 k = 0.0000 0.0000 0.0885 ( 11813 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1714 -14.1714 -13.9318 -13.9318 -6.5293 -6.5293 -3.1035 -3.1035 -2.6121 -2.6121 -1.7878 -1.7878 -1.6719 -1.6719 -1.1512 -1.1512 -1.0995 -1.0995 1.1598 1.1598 2.3352 2.3352 3.9692 3.9692 4.0510 4.0510 4.7308 4.7308 4.8246 4.8246 5.2515 5.2515 5.4668 5.4668 5.5209 5.5209 9.0875 9.0875 9.9955 9.9955 10.1171 10.1171 10.1840 10.1840 k = 0.0000 0.0000 0.1062 ( 11801 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1697 -14.1697 -13.9333 -13.9333 -6.5263 -6.5263 -3.1007 -3.1007 -2.6167 -2.6167 -1.7851 -1.7851 -1.6680 -1.6680 -1.1549 -1.1549 -1.1081 -1.1081 1.0617 1.0617 2.4511 2.4511 3.9183 3.9183 4.0015 4.0015 4.7969 4.7969 4.8819 4.8819 5.2610 5.2610 5.4760 5.4760 5.5229 5.5229 9.1188 9.1188 9.9833 9.9833 10.0409 10.0409 10.0736 10.0736 k = 0.0000 0.0000 0.1238 ( 11813 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1678 -14.1678 -13.9350 -13.9350 -6.5229 -6.5229 -3.0975 -3.0975 -2.6221 -2.6221 -1.7818 -1.7818 -1.6633 -1.6633 -1.1592 -1.1592 -1.1182 -1.1182 0.9654 0.9654 2.5684 2.5684 3.8676 3.8676 3.9517 3.9517 4.8653 4.8653 4.9383 4.9383 5.2746 5.2746 5.4857 5.4857 5.5261 5.5261 9.1554 9.1554 9.8868 9.8868 9.9640 9.9640 10.0538 10.0538 k = 0.0000 0.0000 0.1415 ( 11813 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1656 -14.1656 -13.9370 -13.9370 -6.5191 -6.5191 -3.0938 -3.0938 -2.6282 -2.6282 -1.7779 -1.7779 -1.6580 -1.6580 -1.1641 -1.1641 -1.1296 -1.1296 0.8713 0.8713 2.6864 2.6864 3.8177 3.8177 3.9023 3.9023 4.9352 4.9352 4.9912 4.9912 5.2944 5.2944 5.4948 5.4948 5.5317 5.5317 9.1974 9.1974 9.7803 9.7803 9.8556 9.8556 10.0818 10.0818 k = 0.0000 0.0000 0.1592 ( 11813 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1631 -14.1631 -13.9393 -13.9393 -6.5148 -6.5148 -3.0895 -3.0895 -2.6351 -2.6351 -1.7735 -1.7735 -1.6520 -1.6520 -1.1696 -1.1696 -1.1423 -1.1423 0.7798 0.7798 2.8046 2.8046 3.7689 3.7689 3.8538 3.8538 5.0058 5.0058 5.0375 5.0375 5.3227 5.3227 5.5021 5.5021 5.5409 5.5409 9.2444 9.2444 9.6739 9.6739 9.7483 9.7483 10.1150 10.1150 k = 0.0000 0.0000 0.1769 ( 11801 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1604 -14.1604 -13.9417 -13.9417 -6.5103 -6.5103 -3.0848 -3.0848 -2.6427 -2.6427 -1.7686 -1.7686 -1.6454 -1.6454 -1.1758 -1.1758 -1.1561 -1.1561 0.6911 0.6911 2.9226 2.9226 3.7216 3.7216 3.8066 3.8066 5.0750 5.0750 5.0766 5.0766 5.3614 5.3614 5.5071 5.5071 5.5543 5.5543 9.2964 9.2964 9.5684 9.5684 9.6422 9.6422 10.1524 10.1524 k = 0.0000 0.0000 0.1946 ( 11783 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1575 -14.1575 -13.9444 -13.9444 -6.5054 -6.5054 -3.0796 -3.0796 -2.6509 -2.6509 -1.7631 -1.7631 -1.6382 -1.6382 -1.1825 -1.1825 -1.1711 -1.1711 0.6055 0.6055 3.0400 3.0400 3.6761 3.6761 3.7608 3.7608 5.1032 5.1032 5.1466 5.1466 5.4106 5.4106 5.5104 5.5104 5.5715 5.5715 9.3525 9.3525 9.4649 9.4649 9.5375 9.5375 10.1940 10.1940 k = 0.0000 0.0000 0.2123 ( 11783 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1543 -14.1543 -13.9473 -13.9473 -6.5002 -6.5002 -3.0739 -3.0739 -2.6598 -2.6598 -1.7569 -1.7569 -1.6304 -1.6304 -1.1898 -1.1898 -1.1870 -1.1870 0.5232 0.5232 3.1562 3.1562 3.6325 3.6325 3.7168 3.7168 5.1234 5.1234 5.2148 5.2148 5.4687 5.4687 5.5130 5.5130 5.5921 5.5921 9.3580 9.3580 9.4179 9.4179 9.4342 9.4342 10.2394 10.2394 k = 0.0000 0.0000 0.2300 ( 11759 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1509 -14.1509 -13.9504 -13.9504 -6.4949 -6.4949 -3.0677 -3.0677 -2.6694 -2.6694 -1.7502 -1.7502 -1.6221 -1.6221 -1.2038 -1.2038 -1.1976 -1.1976 0.4444 0.4444 3.2707 3.2707 3.5912 3.5912 3.6747 3.6747 5.1378 5.1378 5.2799 5.2799 5.5154 5.5154 5.5333 5.5333 5.6165 5.6165 9.2586 9.2586 9.3324 9.3324 9.4818 9.4818 10.2886 10.2886 k = 0.0000 0.0000 0.2477 ( 11801 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.1473 -14.1473 -13.9537 -13.9537 -6.4894 -6.4894 -3.0611 -3.0611 -2.6795 -2.6795 -1.7428 -1.7428 -1.6132 -1.6132 -1.2214 -1.2214 -1.2060 -1.2060 0.3692 0.3692 3.3822 3.3822 3.5531 3.5531 3.6344 3.6344 5.1482 5.1482 5.3399 5.3399 5.5179 5.5179 5.6021 5.6021 5.6456 5.6456 9.1593 9.1593 9.2324 9.2324 9.5514 9.5514 10.3414 10.3414 k = 0.0000 0.0000 0.2654 ( 11825 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8665 -40.8665 -14.1436 -14.1436 -13.9571 -13.9571 -6.4838 -6.4838 -3.0539 -3.0539 -2.6901 -2.6901 -1.7348 -1.7348 -1.6038 -1.6038 -1.2397 -1.2397 -1.2148 -1.2148 0.2978 0.2978 3.4773 3.4773 3.5314 3.5314 3.5963 3.5963 5.1560 5.1560 5.3925 5.3925 5.5212 5.5212 5.6737 5.6737 5.6809 5.6809 9.0618 9.0618 9.1342 9.1342 9.6249 9.6249 10.3978 10.3978 k = 0.0000 0.0000 0.2831 ( 11836 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.1397 -14.1397 -13.9607 -13.9607 -6.4782 -6.4782 -3.0463 -3.0463 -2.7012 -2.7012 -1.7262 -1.7262 -1.5940 -1.5940 -1.2586 -1.2586 -1.2241 -1.2241 0.2303 0.2303 3.4704 3.4704 3.5603 3.5603 3.6111 3.6111 5.1620 5.1620 5.4350 5.4350 5.5260 5.5260 5.7234 5.7234 5.7468 5.7468 8.9663 8.9663 9.0381 9.0381 9.7017 9.7017 10.4573 10.4573 k = 0.0000 0.0000 0.3008 ( 11830 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8665 -40.8665 -14.1357 -14.1357 -13.9644 -13.9644 -6.4726 -6.4726 -3.0382 -3.0382 -2.7127 -2.7127 -1.7169 -1.7169 -1.5837 -1.5837 -1.2780 -1.2780 -1.2338 -1.2338 0.1669 0.1669 3.4395 3.4395 3.5265 3.5265 3.7140 3.7140 5.1667 5.1667 5.4657 5.4657 5.5335 5.5335 5.7733 5.7733 5.8206 5.8206 8.8732 8.8732 8.9442 8.9442 9.7816 9.7816 10.5199 10.5199 k = 0.0000 0.0000 0.3185 ( 11824 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8665 -40.8665 -14.1316 -14.1316 -13.9683 -13.9683 -6.4672 -6.4672 -3.0297 -3.0297 -2.7247 -2.7247 -1.7069 -1.7069 -1.5731 -1.5731 -1.2978 -1.2978 -1.2439 -1.2439 0.1077 0.1077 3.4092 3.4092 3.4950 3.4950 3.8150 3.8150 5.1705 5.1705 5.4845 5.4845 5.5444 5.5444 5.8294 5.8294 5.8944 5.8944 8.7827 8.7827 8.8529 8.8529 9.8639 9.8639 10.5849 10.5849 k = 0.0000 0.0000 0.3362 ( 11818 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8665 -40.8665 -14.1274 -14.1274 -13.9721 -13.9721 -6.4618 -6.4618 -3.0208 -3.0208 -2.7369 -2.7369 -1.6963 -1.6963 -1.5622 -1.5622 -1.3179 -1.3179 -1.2543 -1.2543 0.0528 0.0528 3.3808 3.3808 3.4659 3.4659 3.9121 3.9121 5.1737 5.1737 5.4946 5.4946 5.5569 5.5569 5.8896 5.8896 5.9674 5.9674 8.6951 8.6951 8.7644 8.7644 9.9481 9.9481 10.6520 10.6520 k = 0.0000 0.0000 0.3538 ( 11830 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8665 -40.8665 -14.1233 -14.1233 -13.9760 -13.9760 -6.4567 -6.4567 -3.0114 -3.0114 -2.7494 -2.7494 -1.6850 -1.6850 -1.5510 -1.5510 -1.3382 -1.3382 -1.2650 -1.2650 0.0022 0.0022 3.3546 3.3546 3.4391 3.4391 4.0047 4.0047 5.1763 5.1763 5.5001 5.5001 5.5685 5.5685 5.9520 5.9520 6.0390 6.0390 8.6110 8.6110 8.6793 8.6793 10.0337 10.0337 10.7203 10.7203 k = 0.0000 0.0000 0.3715 ( 11806 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8665 -40.8665 -14.1191 -14.1191 -13.9799 -13.9799 -6.4519 -6.4519 -3.0017 -3.0017 -2.7621 -2.7621 -1.6730 -1.6730 -1.5396 -1.5396 -1.3586 -1.3586 -1.2759 -1.2759 -0.0438 -0.0438 3.3308 3.3308 3.4148 3.4148 4.0919 4.0919 5.1785 5.1785 5.5033 5.5033 5.5779 5.5779 6.0146 6.0146 6.1086 6.1086 8.5307 8.5307 8.5979 8.5979 10.1198 10.1198 10.7885 10.7885 k = 0.0000 0.0000 0.3892 ( 11824 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8665 -40.8665 -14.1151 -14.1151 -13.9838 -13.9838 -6.4474 -6.4474 -2.9917 -2.9917 -2.7750 -2.7750 -1.6603 -1.6603 -1.5282 -1.5282 -1.3791 -1.3791 -1.2869 -1.2869 -0.0852 -0.0852 3.3093 3.3093 3.3929 3.3929 4.1730 4.1730 5.1803 5.1803 5.5054 5.5054 5.5849 5.5849 6.0760 6.0760 6.1754 6.1754 8.4550 8.4550 8.5209 8.5209 10.2056 10.2056 10.8541 10.8541 k = 0.0000 0.0000 0.4069 ( 11836 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8665 -40.8665 -14.1112 -14.1112 -13.9875 -13.9875 -6.4434 -6.4434 -2.9814 -2.9814 -2.7878 -2.7878 -1.6470 -1.6470 -1.5168 -1.5168 -1.3995 -1.3995 -1.2979 -1.2979 -0.1219 -0.1219 3.2903 3.2903 3.3735 3.3735 4.2474 4.2474 5.1819 5.1819 5.5069 5.5069 5.5897 5.5897 6.1348 6.1348 6.2385 6.2385 8.3845 8.3845 8.4491 8.4491 10.2900 10.2900 10.9110 10.9110 k = 0.0000 0.0000 0.4246 ( 11818 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8665 -40.8665 -14.1075 -14.1075 -13.9910 -13.9910 -6.4397 -6.4397 -2.9709 -2.9709 -2.8006 -2.8006 -1.6329 -1.6329 -1.5056 -1.5056 -1.4198 -1.4198 -1.3088 -1.3088 -0.1539 -0.1539 3.2738 3.2738 3.3566 3.3566 4.3142 4.3142 5.1832 5.1832 5.5079 5.5079 5.5925 5.5925 6.1897 6.1897 6.2969 6.2969 8.3200 8.3200 8.3833 8.3833 10.3716 10.3716 10.9487 10.9487 k = 0.0000 0.0000 0.4423 ( 11806 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8665 -40.8665 -14.1041 -14.1041 -13.9942 -13.9942 -6.4365 -6.4365 -2.9603 -2.9603 -2.8132 -2.8132 -1.6183 -1.6183 -1.4947 -1.4947 -1.4399 -1.4399 -1.3193 -1.3193 -0.1810 -0.1810 3.2597 3.2597 3.3423 3.3423 4.3727 4.3727 5.1843 5.1843 5.5087 5.5087 5.5938 5.5938 6.2394 6.2394 6.3495 6.3495 8.2626 8.2626 8.3246 8.3246 10.4488 10.4488 10.9681 10.9681 k = 0.0000 0.0000 0.4600 ( 11812 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8665 -40.8665 -14.1011 -14.1011 -13.9970 -13.9970 -6.4339 -6.4339 -2.9498 -2.9498 -2.8253 -2.8253 -1.6029 -1.6029 -1.4846 -1.4846 -1.4597 -1.4597 -1.3293 -1.3293 -0.2033 -0.2033 3.2482 3.2482 3.3306 3.3306 4.4220 4.4220 5.1852 5.1852 5.5093 5.5093 5.5939 5.5939 6.2825 6.2825 6.3951 6.3951 8.2134 8.2134 8.2741 8.2741 10.5192 10.5192 10.9794 10.9794 k = 0.0000 0.0000 0.4777 ( 11788 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.0986 -14.0986 -13.9994 -13.9994 -6.4318 -6.4318 -2.9398 -2.9398 -2.8365 -2.8365 -1.5870 -1.5870 -1.4792 -1.4792 -1.4755 -1.4755 -1.3381 -1.3381 -0.2207 -0.2207 3.2393 3.2393 3.3215 3.3215 4.4613 4.4613 5.1858 5.1858 5.5097 5.5097 5.5934 5.5934 6.3179 6.3179 6.4324 6.4324 8.1735 8.1735 8.2330 8.2330 10.5801 10.5801 10.9871 10.9871 k = 0.0000 0.0000 0.4954 ( 11788 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.0968 -14.0968 -14.0012 -14.0012 -6.4303 -6.4303 -2.9310 -2.9310 -2.8463 -2.8463 -1.5704 -1.5704 -1.4983 -1.4983 -1.4682 -1.4682 -1.3453 -1.3453 -0.2332 -0.2332 3.2328 3.2328 3.3149 3.3149 4.4900 4.4900 5.1863 5.1863 5.5100 5.5100 5.5927 5.5927 6.3442 6.3442 6.4602 6.4602 8.1440 8.1440 8.2026 8.2026 10.6278 10.6278 10.9923 10.9923 k = 0.0000 0.0000 0.5131 ( 11776 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.0956 -14.0956 -14.0023 -14.0023 -6.4293 -6.4293 -2.9245 -2.9245 -2.8534 -2.8534 -1.5534 -1.5534 -1.5169 -1.5169 -1.4633 -1.4633 -1.3501 -1.3501 -0.2407 -0.2407 3.2290 3.2290 3.3110 3.3110 4.5075 4.5075 5.1866 5.1866 5.5101 5.5101 5.5921 5.5921 6.3604 6.3604 6.4773 6.4773 8.1259 8.1259 8.1839 8.1839 10.6585 10.6585 10.9953 10.9953 k = 0.0000 0.0000 0.5308 ( 11788 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.0952 -14.0952 -14.0027 -14.0027 -6.4290 -6.4290 -2.9220 -2.9220 -2.8560 -2.8560 -1.5384 -1.5384 -1.5324 -1.5324 -1.4616 -1.4616 -1.3518 -1.3518 -0.2431 -0.2431 3.2277 3.2277 3.3097 3.3097 4.5134 4.5134 5.1867 5.1867 5.5102 5.5102 5.5918 5.5918 6.3659 6.3659 6.4831 6.4831 8.1198 8.1198 8.1776 8.1776 10.6692 10.6692 10.9963 10.9963 k = 0.0000 0.0000 0.5308 ( 11788 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.0952 -14.0952 -14.0027 -14.0027 -6.4290 -6.4290 -2.9220 -2.9220 -2.8560 -2.8560 -1.5384 -1.5384 -1.5324 -1.5324 -1.4616 -1.4616 -1.3518 -1.3518 -0.2431 -0.2431 3.2277 3.2277 3.3097 3.3097 4.5134 4.5134 5.1867 5.1867 5.5102 5.5102 5.5918 5.5918 6.3659 6.3659 6.4831 6.4831 8.1198 8.1198 8.1776 8.1776 10.6692 10.6692 10.9963 10.9963 k = 0.0152 0.0087 0.5308 ( 11776 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.0951 -14.0951 -14.0027 -14.0027 -6.4292 -6.4292 -2.9225 -2.9225 -2.8561 -2.8561 -1.5408 -1.5408 -1.5341 -1.5341 -1.4582 -1.4582 -1.3510 -1.3510 -0.2427 -0.2427 3.2282 3.2282 3.3100 3.3100 4.5137 4.5137 5.1865 5.1865 5.5101 5.5101 5.5915 5.5915 6.3660 6.3660 6.4832 6.4832 8.1217 8.1217 8.1793 8.1793 10.6697 10.6697 10.9951 10.9951 k = 0.0303 0.0175 0.5308 ( 11774 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.0950 -14.0950 -14.0028 -14.0028 -6.4296 -6.4296 -2.9239 -2.9239 -2.8561 -2.8561 -1.5487 -1.5487 -1.5371 -1.5371 -1.4497 -1.4497 -1.3486 -1.3486 -0.2412 -0.2412 3.2295 3.2295 3.3110 3.3110 4.5146 4.5146 5.1858 5.1858 5.5096 5.5096 5.5907 5.5907 6.3662 6.3662 6.4835 6.4835 8.1273 8.1273 8.1846 8.1846 10.6710 10.6710 10.9912 10.9912 k = 0.0455 0.0262 0.5308 ( 11790 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8665 -40.8665 -14.0946 -14.0946 -14.0029 -14.0029 -6.4304 -6.4304 -2.9262 -2.9262 -2.8562 -2.8562 -1.5603 -1.5603 -1.5407 -1.5407 -1.4383 -1.4383 -1.3447 -1.3447 -0.2388 -0.2388 3.2317 3.2317 3.3126 3.3126 4.5161 4.5161 5.1847 5.1847 5.5089 5.5089 5.5894 5.5894 6.3666 6.3666 6.4841 6.4841 8.1366 8.1366 8.1932 8.1932 10.6731 10.6731 10.9841 10.9841 k = 0.0606 0.0350 0.5308 ( 11798 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8665 -40.8665 -14.0942 -14.0942 -14.0031 -14.0031 -6.4314 -6.4314 -2.9294 -2.9294 -2.8564 -2.8564 -1.5738 -1.5738 -1.5450 -1.5450 -1.4256 -1.4256 -1.3397 -1.3397 -0.2355 -0.2355 3.2347 3.2347 3.3148 3.3148 4.5183 4.5183 5.1832 5.1832 5.5079 5.5079 5.5877 5.5877 6.3671 6.3671 6.4848 6.4848 8.1494 8.1494 8.2051 8.2051 10.6756 10.6756 10.9736 10.9736 k = 0.0758 0.0437 0.5308 ( 11810 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8665 -40.8665 -14.0936 -14.0936 -14.0034 -14.0034 -6.4328 -6.4328 -2.9332 -2.9332 -2.8568 -2.8568 -1.5881 -1.5881 -1.5499 -1.5499 -1.4125 -1.4125 -1.3335 -1.3335 -0.2312 -0.2312 3.2384 3.2384 3.3177 3.3177 4.5210 4.5210 5.1813 5.1813 5.5066 5.5066 5.5858 5.5858 6.3678 6.3678 6.4858 6.4858 8.1655 8.1655 8.2202 8.2202 10.6782 10.6782 10.9604 10.9604 k = 0.0909 0.0525 0.5308 ( 11832 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8665 -40.8665 -14.0929 -14.0929 -14.0037 -14.0037 -6.4344 -6.4344 -2.9378 -2.9378 -2.8573 -2.8573 -1.6029 -1.6029 -1.5554 -1.5554 -1.3993 -1.3993 -1.3266 -1.3266 -0.2260 -0.2260 3.2428 3.2428 3.3212 3.3212 4.5243 4.5243 5.1790 5.1790 5.5049 5.5049 5.5837 5.5837 6.3686 6.3686 6.4870 6.4870 8.1847 8.1847 8.2382 8.2382 10.6804 10.6804 10.9454 10.9454 k = 0.1061 0.0612 0.5308 ( 11840 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0921 -14.0921 -14.0041 -14.0041 -6.4362 -6.4362 -2.9430 -2.9430 -2.8581 -2.8581 -1.6178 -1.6178 -1.5611 -1.5611 -1.3863 -1.3863 -1.3190 -1.3190 -0.2198 -0.2198 3.2476 3.2476 3.3254 3.3254 4.5282 4.5282 5.1763 5.1763 5.5030 5.5030 5.5817 5.5817 6.3696 6.3696 6.4884 6.4884 8.2066 8.2066 8.2589 8.2589 10.6815 10.6815 10.9299 10.9299 k = 0.1212 0.0700 0.5308 ( 11848 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0912 -14.0912 -14.0045 -14.0045 -6.4383 -6.4383 -2.9486 -2.9486 -2.8591 -2.8591 -1.6329 -1.6329 -1.5669 -1.5669 -1.3738 -1.3738 -1.3109 -1.3109 -0.2127 -0.2127 3.2528 3.2528 3.3303 3.3303 4.5327 4.5327 5.1734 5.1734 5.5007 5.5007 5.5798 5.5798 6.3707 6.3707 6.4900 6.4900 8.2308 8.2308 8.2821 8.2821 10.6808 10.6808 10.9150 10.9150 k = 0.1364 0.0787 0.5308 ( 11836 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8665 -40.8665 -14.0902 -14.0902 -14.0050 -14.0050 -6.4406 -6.4406 -2.9547 -2.9547 -2.8603 -2.8603 -1.6479 -1.6479 -1.5726 -1.5726 -1.3620 -1.3620 -1.3024 -1.3024 -0.2047 -0.2047 3.2583 3.2583 3.3359 3.3359 4.5377 4.5377 5.1702 5.1702 5.4982 5.4982 5.5783 5.5783 6.3720 6.3720 6.4919 6.4919 8.2568 8.2568 8.3078 8.3078 10.6776 10.6776 10.9012 10.9012 k = 0.1515 0.0875 0.5308 ( 11844 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0890 -14.0890 -14.0055 -14.0055 -6.4431 -6.4431 -2.9612 -2.9612 -2.8618 -2.8618 -1.6628 -1.6628 -1.5781 -1.5781 -1.3510 -1.3510 -1.2935 -1.2935 -0.1959 -0.1959 3.2637 3.2637 3.3421 3.3421 4.5432 4.5432 5.1668 5.1668 5.4955 5.4955 5.5771 5.5771 6.3734 6.3734 6.4940 6.4940 8.2838 8.2838 8.3360 8.3360 10.6716 10.6716 10.8884 10.8884 k = 0.1667 0.0962 0.5308 ( 11836 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0878 -14.0878 -14.0061 -14.0061 -6.4457 -6.4457 -2.9678 -2.9678 -2.8636 -2.8636 -1.6776 -1.6776 -1.5833 -1.5833 -1.3411 -1.3411 -1.2842 -1.2842 -0.1863 -0.1863 3.2690 3.2690 3.3491 3.3491 4.5491 4.5491 5.1633 5.1633 5.4927 5.4927 5.5765 5.5765 6.3750 6.3750 6.4964 6.4964 8.3108 8.3108 8.3669 8.3669 10.6632 10.6632 10.8755 10.8755 k = 0.1818 0.1050 0.5308 ( 11832 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8665 -40.8665 -14.0865 -14.0865 -14.0068 -14.0068 -6.4485 -6.4485 -2.9747 -2.9747 -2.8657 -2.8657 -1.6922 -1.6922 -1.5881 -1.5881 -1.3324 -1.3324 -1.2744 -1.2744 -0.1760 -0.1760 3.2741 3.2741 3.3569 3.3569 4.5555 4.5555 5.1596 5.1596 5.4898 5.4898 5.5764 5.5764 6.3766 6.3766 6.4989 6.4989 8.3370 8.3370 8.4007 8.4007 10.6530 10.6530 10.8610 10.8610 k = 0.1970 0.1137 0.5308 ( 11818 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8665 -40.8665 -14.0851 -14.0851 -14.0075 -14.0075 -6.4515 -6.4515 -2.9817 -2.9817 -2.8680 -2.8680 -1.7066 -1.7066 -1.5925 -1.5925 -1.3249 -1.3249 -1.2642 -1.2642 -0.1651 -0.1651 3.2787 3.2787 3.3653 3.3653 4.5623 4.5623 5.1559 5.1559 5.4871 5.4871 5.5768 5.5768 6.3784 6.3784 6.5017 6.5017 8.3614 8.3614 8.4376 8.4376 10.6422 10.6422 10.8442 10.8442 k = 0.2121 0.1225 0.5308 ( 11830 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8665 -40.8665 -14.0836 -14.0836 -14.0082 -14.0082 -6.4545 -6.4545 -2.9887 -2.9887 -2.8705 -2.8705 -1.7207 -1.7207 -1.5964 -1.5964 -1.3188 -1.3188 -1.2536 -1.2536 -0.1536 -0.1536 3.2829 3.2829 3.3744 3.3744 4.5693 4.5693 5.1521 5.1521 5.4844 5.4844 5.5778 5.5778 6.3803 6.3803 6.5047 6.5047 8.3836 8.3836 8.4773 8.4773 10.6319 10.6319 10.8254 10.8254 k = 0.2273 0.1312 0.5308 ( 11838 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0820 -14.0820 -14.0091 -14.0091 -6.4576 -6.4576 -2.9957 -2.9957 -2.8733 -2.8733 -1.7346 -1.7346 -1.5998 -1.5998 -1.3140 -1.3140 -1.2426 -1.2426 -0.1417 -0.1417 3.2864 3.2864 3.3840 3.3840 4.5767 4.5767 5.1484 5.1484 5.4820 5.4820 5.5794 5.5794 6.3823 6.3823 6.5079 6.5079 8.4032 8.4032 8.5196 8.5196 10.6231 10.6231 10.8058 10.8058 k = 0.2424 0.1400 0.5308 ( 11844 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0804 -14.0804 -14.0100 -14.0100 -6.4607 -6.4607 -3.0026 -3.0026 -2.8762 -2.8762 -1.7480 -1.7480 -1.6027 -1.6027 -1.3105 -1.3105 -1.2314 -1.2314 -0.1294 -0.1294 3.2894 3.2894 3.3941 3.3941 4.5842 4.5842 5.1448 5.1448 5.4799 5.4799 5.5816 5.5816 6.3843 6.3843 6.5113 6.5113 8.4198 8.4198 8.5639 8.5639 10.6166 10.6166 10.7867 10.7867 k = 0.2576 0.1487 0.5308 ( 11840 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0787 -14.0787 -14.0109 -14.0109 -6.4638 -6.4638 -3.0093 -3.0093 -2.8793 -2.8793 -1.7611 -1.7611 -1.6051 -1.6051 -1.3080 -1.3080 -1.2201 -1.2201 -0.1170 -0.1170 3.2918 3.2918 3.4044 3.4044 4.5918 4.5918 5.1412 5.1412 5.4780 5.4780 5.5844 5.5844 6.3864 6.3864 6.5147 6.5147 8.4335 8.4335 8.6101 8.6101 10.6130 10.6130 10.7690 10.7690 k = 0.2727 0.1575 0.5308 ( 11850 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0770 -14.0770 -14.0119 -14.0119 -6.4670 -6.4670 -3.0158 -3.0158 -2.8825 -2.8825 -1.7737 -1.7737 -1.6071 -1.6071 -1.3066 -1.3066 -1.2088 -1.2088 -0.1045 -0.1045 3.2937 3.2937 3.4150 3.4150 4.5995 4.5995 5.1379 5.1379 5.4765 5.4765 5.5877 5.5877 6.3885 6.3885 6.5183 6.5183 8.4439 8.4439 8.6577 8.6577 10.6127 10.6127 10.7535 10.7535 k = 0.2879 0.1662 0.5308 ( 11846 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0752 -14.0752 -14.0129 -14.0129 -6.4700 -6.4700 -3.0221 -3.0221 -2.8858 -2.8858 -1.7858 -1.7858 -1.6086 -1.6086 -1.3061 -1.3061 -1.1976 -1.1976 -0.0920 -0.0920 3.2950 3.2950 3.4256 3.4256 4.6071 4.6071 5.1347 5.1347 5.4753 5.4753 5.5916 5.5916 6.3906 6.3906 6.5220 6.5220 8.4511 8.4511 8.7062 8.7062 10.6158 10.6158 10.7409 10.7409 k = 0.3030 0.1750 0.5308 ( 11838 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0734 -14.0734 -14.0139 -14.0139 -6.4730 -6.4730 -3.0281 -3.0281 -2.8891 -2.8891 -1.7973 -1.7973 -1.6097 -1.6097 -1.3063 -1.3063 -1.1866 -1.1866 -0.0797 -0.0797 3.2958 3.2958 3.4361 3.4361 4.6147 4.6147 5.1317 5.1317 5.4743 5.4743 5.5960 5.5960 6.3927 6.3927 6.5257 6.5257 8.4551 8.4551 8.7554 8.7554 10.6224 10.6224 10.7316 10.7316 k = 0.3182 0.1837 0.5308 ( 11830 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0716 -14.0716 -14.0150 -14.0150 -6.4759 -6.4759 -3.0337 -3.0337 -2.8924 -2.8924 -1.8082 -1.8082 -1.6105 -1.6105 -1.3072 -1.3072 -1.1759 -1.1759 -0.0678 -0.0678 3.2962 3.2962 3.4463 3.4463 4.6220 4.6220 5.1289 5.1289 5.4736 5.4736 5.6008 5.6008 6.3948 6.3948 6.5293 6.5293 8.4562 8.4562 8.8047 8.8047 10.6322 10.6322 10.7262 10.7262 k = 0.3333 0.1925 0.5308 ( 11814 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8665 -40.8665 -14.0698 -14.0698 -14.0162 -14.0162 -6.4787 -6.4787 -3.0390 -3.0390 -2.8956 -2.8956 -1.8185 -1.8185 -1.6110 -1.6110 -1.3085 -1.3085 -1.1657 -1.1657 -0.0563 -0.0563 3.2962 3.2962 3.4563 3.4563 4.6291 4.6291 5.1263 5.1263 5.4731 5.4731 5.6060 5.6060 6.3967 6.3967 6.5330 6.5330 8.4545 8.4545 8.8538 8.8538 10.6448 10.6448 10.7252 10.7252 k = 0.3485 0.2012 0.5308 ( 11824 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8666 -40.8666 -14.0680 -14.0680 -14.0173 -14.0173 -6.4813 -6.4813 -3.0438 -3.0438 -2.8988 -2.8988 -1.8280 -1.8280 -1.6112 -1.6112 -1.3103 -1.3103 -1.1560 -1.1560 -0.0454 -0.0454 3.2958 3.2958 3.4657 3.4657 4.6358 4.6358 5.1239 5.1239 5.4729 5.4729 5.6115 5.6115 6.3987 6.3987 6.5365 6.5365 8.4506 8.4506 8.9019 8.9019 10.6593 10.6593 10.7289 10.7289 k = 0.3636 0.2099 0.5308 ( 11836 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0663 -14.0663 -14.0185 -14.0185 -6.4837 -6.4837 -3.0483 -3.0483 -2.9018 -2.9018 -1.8368 -1.8368 -1.6112 -1.6112 -1.3123 -1.3123 -1.1468 -1.1468 -0.0351 -0.0351 3.2952 3.2952 3.4746 3.4746 4.6422 4.6422 5.1218 5.1218 5.4727 5.4727 5.6172 5.6172 6.4005 6.4005 6.5398 6.5398 8.4448 8.4448 8.9487 8.9487 10.6748 10.6748 10.7378 10.7378 k = 0.3788 0.2187 0.5308 ( 11820 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8666 -40.8666 -14.0646 -14.0646 -14.0196 -14.0196 -6.4860 -6.4860 -3.0523 -3.0523 -2.9047 -2.9047 -1.8448 -1.8448 -1.6110 -1.6110 -1.3145 -1.3145 -1.1384 -1.1384 -0.0257 -0.0257 3.2945 3.2945 3.4829 3.4829 4.6480 4.6480 5.1199 5.1199 5.4726 5.4726 5.6228 5.6228 6.4022 6.4022 6.5430 6.5430 8.4377 8.4377 8.9934 8.9934 10.6905 10.6905 10.7519 10.7519 k = 0.3939 0.2274 0.5308 ( 11824 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0630 -14.0630 -14.0207 -14.0207 -6.4880 -6.4880 -3.0559 -3.0559 -2.9073 -2.9073 -1.8520 -1.8520 -1.6107 -1.6107 -1.3167 -1.3167 -1.1308 -1.1308 -0.0171 -0.0171 3.2936 3.2936 3.4903 3.4903 4.6533 4.6533 5.1182 5.1182 5.4726 5.4726 5.6284 5.6284 6.4038 6.4038 6.5459 6.5459 8.4297 8.4297 9.0354 9.0354 10.7063 10.7063 10.7700 10.7700 k = 0.4091 0.2362 0.5308 ( 11824 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0615 -14.0615 -14.0218 -14.0218 -6.4898 -6.4898 -3.0589 -3.0589 -2.9096 -2.9096 -1.8582 -1.8582 -1.6103 -1.6103 -1.3188 -1.3188 -1.1240 -1.1240 -0.0095 -0.0095 3.2927 3.2927 3.4970 3.4970 4.6581 4.6581 5.1168 5.1168 5.4727 5.4727 5.6337 5.6337 6.4052 6.4052 6.5485 6.5485 8.4214 8.4214 9.0739 9.0739 10.7224 10.7224 10.7900 10.7900 k = 0.4242 0.2449 0.5308 ( 11836 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0601 -14.0601 -14.0228 -14.0228 -6.4913 -6.4913 -3.0616 -3.0616 -2.9117 -2.9117 -1.8636 -1.8636 -1.6099 -1.6099 -1.3208 -1.3208 -1.1181 -1.1181 -0.0030 -0.0030 3.2918 3.2918 3.5027 3.5027 4.6621 4.6621 5.1156 5.1156 5.4728 5.4728 5.6385 5.6385 6.4064 6.4064 6.5508 6.5508 8.4134 8.4134 9.1083 9.1083 10.7393 10.7393 10.8093 10.8093 k = 0.4394 0.2537 0.5308 ( 11826 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0589 -14.0589 -14.0237 -14.0237 -6.4926 -6.4926 -3.0637 -3.0637 -2.9134 -2.9134 -1.8680 -1.8680 -1.6095 -1.6095 -1.3225 -1.3225 -1.1132 -1.1132 0.0025 0.0025 3.2910 3.2910 3.5075 3.5075 4.6655 4.6655 5.1146 5.1146 5.4729 5.4729 5.6427 5.6427 6.4074 6.4074 6.5528 6.5528 8.4060 8.4060 9.1376 9.1376 10.7570 10.7570 10.8251 10.8251 k = 0.4545 0.2624 0.5308 ( 11842 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0579 -14.0579 -14.0245 -14.0245 -6.4936 -6.4936 -3.0654 -3.0654 -2.9148 -2.9148 -1.8715 -1.8715 -1.6092 -1.6092 -1.3240 -1.3240 -1.1093 -1.1093 0.0068 0.0068 3.2903 3.2903 3.5113 3.5113 4.6682 4.6682 5.1138 5.1138 5.4729 5.4729 5.6461 5.6461 6.4083 6.4083 6.5543 6.5543 8.3999 8.3999 9.1614 9.1614 10.7749 10.7749 10.8352 10.8352 k = 0.4697 0.2712 0.5308 ( 11838 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0571 -14.0571 -14.0250 -14.0250 -6.4944 -6.4944 -3.0666 -3.0666 -2.9158 -2.9158 -1.8740 -1.8740 -1.6089 -1.6089 -1.3250 -1.3250 -1.1065 -1.1065 0.0099 0.0099 3.2897 3.2897 3.5140 3.5140 4.6701 4.6701 5.1132 5.1132 5.4730 5.4730 5.6487 5.6487 6.4088 6.4088 6.5554 6.5554 8.3952 8.3952 9.1788 9.1788 10.7923 10.7923 10.8385 10.8385 k = 0.4848 0.2799 0.5308 ( 11852 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0567 -14.0567 -14.0254 -14.0254 -6.4948 -6.4948 -3.0673 -3.0673 -2.9164 -2.9164 -1.8755 -1.8755 -1.6088 -1.6088 -1.3257 -1.3257 -1.1048 -1.1048 0.0117 0.0117 3.2894 3.2894 3.5156 3.5156 4.6713 4.6713 5.1129 5.1129 5.4730 5.4730 5.6502 5.6502 6.4092 6.4092 6.5561 6.5561 8.3923 8.3923 9.1895 9.1895 10.8078 10.8078 10.8358 10.8358 k = 0.5000 0.2887 0.5308 ( 11844 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0565 -14.0565 -14.0255 -14.0255 -6.4949 -6.4949 -3.0676 -3.0676 -2.9166 -2.9166 -1.8760 -1.8760 -1.6087 -1.6087 -1.3259 -1.3259 -1.1043 -1.1043 0.0124 0.0124 3.2893 3.2893 3.5162 3.5162 4.6717 4.6717 5.1128 5.1128 5.4730 5.4730 5.6508 5.6508 6.4093 6.4093 6.5563 6.5563 8.3913 8.3913 9.1931 9.1931 10.8161 10.8161 10.8317 10.8317 k = 0.5000 0.2887 0.5308 ( 11844 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0565 -14.0565 -14.0255 -14.0255 -6.4949 -6.4949 -3.0676 -3.0676 -2.9166 -2.9166 -1.8760 -1.8760 -1.6087 -1.6087 -1.3259 -1.3259 -1.1043 -1.1043 0.0124 0.0124 3.2893 3.2893 3.5162 3.5162 4.6717 4.6717 5.1128 5.1128 5.4730 5.4730 5.6508 5.6508 6.4093 6.4093 6.5563 6.5563 8.3913 8.3913 9.1931 9.1931 10.8161 10.8161 10.8317 10.8318 k = 0.4912 0.3039 0.5308 ( 11848 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0565 -14.0565 -14.0255 -14.0255 -6.4950 -6.4950 -3.0675 -3.0675 -2.9169 -2.9169 -1.8762 -1.8762 -1.6084 -1.6084 -1.3264 -1.3264 -1.1039 -1.1039 0.0127 0.0127 3.2898 3.2898 3.5157 3.5157 4.6718 4.6718 5.1129 5.1129 5.4731 5.4731 5.6513 5.6513 6.4091 6.4091 6.5559 6.5559 8.3930 8.3930 9.1905 9.1905 10.8167 10.8167 10.8314 10.8314 k = 0.4825 0.3191 0.5308 ( 11848 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0563 -14.0563 -14.0257 -14.0257 -6.4951 -6.4951 -3.0674 -3.0674 -2.9177 -2.9177 -1.8767 -1.8767 -1.6073 -1.6073 -1.3280 -1.3280 -1.1029 -1.1029 0.0136 0.0136 3.2912 3.2912 3.5144 3.5144 4.6723 4.6723 5.1131 5.1131 5.4735 5.4735 5.6528 5.6528 6.4082 6.4082 6.5545 6.5545 8.3982 8.3982 9.1826 9.1826 10.8182 10.8182 10.8305 10.8305 k = 0.4737 0.3343 0.5308 ( 11842 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0560 -14.0560 -14.0259 -14.0259 -6.4953 -6.4953 -3.0671 -3.0671 -2.9190 -2.9190 -1.8777 -1.8777 -1.6056 -1.6056 -1.3304 -1.3304 -1.1013 -1.1013 0.0151 0.0151 3.2935 3.2935 3.5121 3.5121 4.6729 4.6729 5.1134 5.1134 5.4740 5.4740 5.6554 5.6554 6.4069 6.4069 6.5523 6.5523 8.4067 8.4067 9.1699 9.1699 10.8190 10.8190 10.8297 10.8297 k = 0.4649 0.3494 0.5308 ( 11844 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0557 -14.0557 -14.0262 -14.0262 -6.4956 -6.4956 -3.0667 -3.0667 -2.9208 -2.9208 -1.8791 -1.8791 -1.6032 -1.6032 -1.3338 -1.3338 -1.0991 -1.0991 0.0171 0.0171 3.2967 3.2967 3.5091 3.5091 4.6739 4.6739 5.1139 5.1139 5.4746 5.4746 5.6589 5.6589 6.4050 6.4050 6.5493 6.5493 8.4184 8.4184 9.1527 9.1527 10.8164 10.8164 10.8320 10.8320 k = 0.4561 0.3646 0.5308 ( 11844 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0552 -14.0552 -14.0265 -14.0265 -6.4960 -6.4960 -3.0663 -3.0663 -2.9230 -2.9230 -1.8810 -1.8810 -1.5999 -1.5999 -1.3379 -1.3379 -1.0966 -1.0966 0.0197 0.0197 3.3007 3.3007 3.5052 3.5052 4.6750 4.6750 5.1144 5.1144 5.4755 5.4755 5.6633 5.6633 6.4028 6.4028 6.5455 6.5455 8.4330 8.4330 9.1316 9.1316 10.8111 10.8111 10.8371 10.8371 k = 0.4474 0.3798 0.5308 ( 11844 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0546 -14.0546 -14.0270 -14.0270 -6.4965 -6.4965 -3.0657 -3.0657 -2.9256 -2.9256 -1.8832 -1.8832 -1.5960 -1.5960 -1.3428 -1.3428 -1.0937 -1.0937 0.0227 0.0227 3.3055 3.3055 3.5006 3.5006 4.6764 4.6764 5.1150 5.1150 5.4765 5.4765 5.6685 5.6685 6.4002 6.4002 6.5410 6.5410 8.4504 8.4504 9.1072 9.1072 10.8051 10.8051 10.8433 10.8433 k = 0.4386 0.3950 0.5308 ( 11848 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0540 -14.0540 -14.0275 -14.0275 -6.4970 -6.4970 -3.0651 -3.0651 -2.9285 -2.9285 -1.8859 -1.8859 -1.5913 -1.5913 -1.3481 -1.3481 -1.0907 -1.0907 0.0260 0.0260 3.3111 3.3111 3.4952 3.4952 4.6779 4.6779 5.1157 5.1157 5.4776 5.4776 5.6744 5.6744 6.3974 6.3974 6.5360 6.5360 8.4701 8.4701 9.0802 9.0802 10.7997 10.7997 10.8500 10.8500 k = 0.4298 0.4102 0.5308 ( 11850 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0532 -14.0532 -14.0281 -14.0281 -6.4975 -6.4975 -3.0644 -3.0644 -2.9316 -2.9316 -1.8889 -1.8889 -1.5860 -1.5860 -1.3539 -1.3539 -1.0875 -1.0875 0.0296 0.0296 3.3173 3.3173 3.4893 3.4893 4.6796 4.6796 5.1165 5.1165 5.4788 5.4788 5.6809 5.6809 6.3945 6.3945 6.5306 6.5306 8.4920 8.4920 9.0512 9.0512 10.7954 10.7954 10.8564 10.8564 k = 0.4211 0.4254 0.5308 ( 11864 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0524 -14.0524 -14.0288 -14.0288 -6.4981 -6.4981 -3.0637 -3.0637 -2.9349 -2.9349 -1.8923 -1.8923 -1.5800 -1.5800 -1.3600 -1.3600 -1.0844 -1.0844 0.0334 0.0334 3.3242 3.3242 3.4829 3.4829 4.6813 4.6813 5.1173 5.1173 5.4800 5.4800 5.6878 5.6878 6.3915 6.3915 6.5249 6.5249 8.5156 8.5156 9.0210 9.0210 10.7928 10.7928 10.8622 10.8622 k = 0.4123 0.4406 0.5308 ( 11864 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0514 -14.0514 -14.0296 -14.0296 -6.4987 -6.4987 -3.0630 -3.0630 -2.9383 -2.9383 -1.8958 -1.8958 -1.5737 -1.5737 -1.3663 -1.3663 -1.0814 -1.0814 0.0374 0.0374 3.3315 3.3315 3.4760 3.4760 4.6831 4.6831 5.1180 5.1180 5.4813 5.4813 5.6950 5.6950 6.3886 6.3886 6.5191 6.5191 8.5404 8.5404 8.9901 8.9901 10.7920 10.7920 10.8667 10.8667 k = 0.4035 0.4558 0.5308 ( 11872 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0504 -14.0504 -14.0304 -14.0304 -6.4993 -6.4993 -3.0622 -3.0622 -2.9416 -2.9416 -1.8994 -1.8994 -1.5670 -1.5670 -1.3727 -1.3727 -1.0785 -1.0785 0.0413 0.0413 3.3392 3.3392 3.4687 3.4687 4.6849 4.6849 5.1188 5.1188 5.4825 5.4825 5.7023 5.7023 6.3858 6.3858 6.5133 6.5133 8.5662 8.5662 8.9591 8.9591 10.7934 10.7934 10.8698 10.8698 k = 0.3947 0.4710 0.5308 ( 11876 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0493 -14.0493 -14.0314 -14.0314 -6.4999 -6.4999 -3.0615 -3.0615 -2.9448 -2.9448 -1.9030 -1.9030 -1.5603 -1.5603 -1.3789 -1.3789 -1.0758 -1.0758 0.0450 0.0450 3.3472 3.3472 3.4611 3.4611 4.6867 4.6867 5.1195 5.1195 5.4837 5.4837 5.7095 5.7095 6.3831 6.3831 6.5077 6.5077 8.5924 8.5924 8.9286 8.9286 10.7970 10.7970 10.8715 10.8715 k = 0.3860 0.4862 0.5308 ( 11864 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0482 -14.0482 -14.0324 -14.0324 -6.5005 -6.5005 -3.0608 -3.0608 -2.9479 -2.9479 -1.9064 -1.9064 -1.5538 -1.5538 -1.3848 -1.3848 -1.0735 -1.0735 0.0486 0.0486 3.3554 3.3554 3.4534 3.4534 4.6883 4.6883 5.1201 5.1201 5.4848 5.4848 5.7163 5.7163 6.3807 6.3807 6.5025 6.5025 8.6187 8.6187 8.8989 8.8989 10.8026 10.8026 10.8720 10.8720 k = 0.3772 0.5014 0.5308 ( 11864 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0469 -14.0469 -14.0335 -14.0335 -6.5010 -6.5010 -3.0601 -3.0601 -2.9507 -2.9507 -1.9096 -1.9096 -1.5477 -1.5477 -1.3903 -1.3903 -1.0714 -1.0714 0.0519 0.0519 3.3637 3.3637 3.4456 3.4456 4.6899 4.6899 5.1207 5.1207 5.4858 5.4858 5.7226 5.7226 6.3786 6.3786 6.4979 6.4979 8.6446 8.6446 8.8705 8.8705 10.8104 10.8104 10.8716 10.8716 k = 0.3684 0.5166 0.5308 ( 11852 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0456 -14.0456 -14.0346 -14.0346 -6.5015 -6.5015 -3.0596 -3.0596 -2.9531 -2.9531 -1.9123 -1.9123 -1.5422 -1.5422 -1.3951 -1.3951 -1.0697 -1.0697 0.0547 0.0547 3.3720 3.3720 3.4378 3.4378 4.6912 4.6912 5.1211 5.1211 5.4867 5.4867 5.7281 5.7281 6.3768 6.3768 6.4939 6.4939 8.6698 8.6698 8.8437 8.8437 10.8198 10.8198 10.8706 10.8706 k = 0.3596 0.5318 0.5308 ( 11860 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0443 -14.0443 -14.0359 -14.0359 -6.5019 -6.5019 -3.0591 -3.0591 -2.9551 -2.9551 -1.9146 -1.9146 -1.5376 -1.5376 -1.3991 -1.3991 -1.0683 -1.0683 0.0571 0.0571 3.3800 3.3800 3.4302 3.4302 4.6923 4.6923 5.1215 5.1215 5.4874 5.4874 5.7327 5.7327 6.3754 6.3754 6.4908 6.4908 8.6937 8.6937 8.8188 8.8188 10.8305 10.8305 10.8691 10.8691 k = 0.3509 0.5470 0.5308 ( 11864 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0429 -14.0429 -14.0372 -14.0372 -6.5022 -6.5022 -3.0588 -3.0588 -2.9566 -2.9566 -1.9163 -1.9163 -1.5342 -1.5342 -1.4020 -1.4020 -1.0672 -1.0672 0.0589 0.0589 3.3876 3.3876 3.4230 3.4230 4.6932 4.6932 5.1217 5.1217 5.4879 5.4879 5.7361 5.7361 6.3743 6.3743 6.4885 6.4885 8.7160 8.7160 8.7961 8.7961 10.8414 10.8414 10.8673 10.8673 k = 0.3421 0.5622 0.5308 ( 11856 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0415 -14.0415 -14.0386 -14.0386 -6.5024 -6.5024 -3.0586 -3.0586 -2.9575 -2.9575 -1.9174 -1.9174 -1.5322 -1.5322 -1.4038 -1.4038 -1.0666 -1.0666 0.0600 0.0600 3.3939 3.3939 3.4169 3.4169 4.6937 4.6937 5.1219 5.1219 5.4882 5.4882 5.7383 5.7383 6.3737 6.3737 6.4871 6.4871 8.7359 8.7359 8.7761 8.7761 10.8506 10.8506 10.8655 10.8655 k = 0.3333 0.5774 0.5308 ( 11868 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0400 -14.0400 -14.0400 -14.0400 -6.5025 -6.5025 -3.0586 -3.0586 -2.9578 -2.9578 -1.9177 -1.9177 -1.5315 -1.5315 -1.4044 -1.4044 -1.0664 -1.0664 0.0604 0.0604 3.3968 3.3968 3.4141 3.4141 4.6939 4.6939 5.1219 5.1219 5.4883 5.4883 5.7390 5.7390 6.3735 6.3735 6.4867 6.4867 8.7484 8.7484 8.7636 8.7636 10.8544 10.8544 10.8649 10.8649 k = 0.3333 0.5774 0.5308 ( 11868 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0400 -14.0400 -14.0400 -14.0400 -6.5025 -6.5025 -3.0586 -3.0586 -2.9578 -2.9578 -1.9177 -1.9177 -1.5315 -1.5315 -1.4044 -1.4044 -1.0664 -1.0664 0.0604 0.0604 3.3968 3.3968 3.4141 3.4141 4.6939 4.6939 5.1219 5.1219 5.4883 5.4883 5.7390 5.7390 6.3735 6.3735 6.4867 6.4867 8.7484 8.7484 8.7636 8.7636 10.8544 10.8544 10.8649 10.8649 k = 0.3246 0.5622 0.5308 ( 11866 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0415 -14.0415 -14.0385 -14.0385 -6.5024 -6.5024 -3.0586 -3.0586 -2.9575 -2.9575 -1.9174 -1.9174 -1.5321 -1.5321 -1.4038 -1.4038 -1.0666 -1.0666 0.0600 0.0600 3.3941 3.3941 3.4167 3.4167 4.6937 4.6937 5.1219 5.1219 5.4882 5.4882 5.7383 5.7383 6.3737 6.3737 6.4871 6.4871 8.7380 8.7380 8.7739 8.7739 10.8516 10.8516 10.8636 10.8636 k = 0.3158 0.5470 0.5308 ( 11874 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0431 -14.0431 -14.0370 -14.0370 -6.5022 -6.5022 -3.0587 -3.0587 -2.9565 -2.9565 -1.9162 -1.9162 -1.5340 -1.5340 -1.4022 -1.4022 -1.0673 -1.0673 0.0587 0.0587 3.3887 3.3887 3.4218 3.4218 4.6931 4.6931 5.1218 5.1218 5.4879 5.4879 5.7360 5.7360 6.3743 6.3743 6.4883 6.4883 8.7246 8.7246 8.7868 8.7868 10.8450 10.8451 10.8572 10.8572 k = 0.3070 0.5318 0.5308 ( 11874 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0447 -14.0447 -14.0355 -14.0355 -6.5018 -6.5018 -3.0589 -3.0589 -2.9550 -2.9550 -1.9143 -1.9143 -1.5369 -1.5369 -1.3998 -1.3998 -1.0685 -1.0685 0.0566 0.0566 3.3827 3.3827 3.4271 3.4271 4.6920 4.6920 5.1216 5.1216 5.4873 5.4873 5.7324 5.7324 6.3753 6.3753 6.4901 6.4901 8.7128 8.7128 8.7975 8.7975 10.8352 10.8352 10.8455 10.8455 k = 0.2982 0.5166 0.5308 ( 11862 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0464 -14.0464 -14.0339 -14.0339 -6.5012 -6.5012 -3.0590 -3.0590 -2.9528 -2.9528 -1.9116 -1.9116 -1.5405 -1.5405 -1.3967 -1.3967 -1.0703 -1.0703 0.0536 0.0536 3.3767 3.3767 3.4322 3.4322 4.6905 4.6905 5.1214 5.1214 5.4866 5.4866 5.7274 5.7274 6.3766 6.3766 6.4925 6.4925 8.7027 8.7027 8.8054 8.8054 10.8211 10.8211 10.8316 10.8316 k = 0.2895 0.5014 0.5308 ( 11842 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0482 -14.0482 -14.0324 -14.0324 -6.5004 -6.5004 -3.0591 -3.0591 -2.9501 -2.9501 -1.9082 -1.9082 -1.5447 -1.5447 -1.3930 -1.3930 -1.0726 -1.0726 0.0496 0.0496 3.3709 3.3709 3.4366 3.4366 4.6884 4.6884 5.1212 5.1212 5.4857 5.4857 5.7211 5.7211 6.3782 6.3782 6.4952 6.4952 8.6942 8.6942 8.8105 8.8105 10.8030 10.8030 10.8169 10.8169 k = 0.2807 0.4862 0.5308 ( 11838 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0500 -14.0500 -14.0308 -14.0308 -6.4995 -6.4995 -3.0590 -3.0590 -2.9469 -2.9469 -1.9040 -1.9040 -1.5493 -1.5493 -1.3890 -1.3890 -1.0755 -1.0755 0.0447 0.0447 3.3653 3.3653 3.4403 3.4403 4.6858 4.6858 5.1210 5.1210 5.4847 5.4847 5.7138 5.7138 6.3799 6.3799 6.4982 6.4982 8.6870 8.6870 8.8127 8.8127 10.7831 10.7831 10.8009 10.8009 k = 0.2719 0.4710 0.5308 ( 11842 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0518 -14.0518 -14.0293 -14.0293 -6.4983 -6.4983 -3.0586 -3.0586 -2.9433 -2.9433 -1.8990 -1.8990 -1.5541 -1.5541 -1.3848 -1.3848 -1.0791 -1.0791 0.0389 0.0389 3.3601 3.3601 3.4432 3.4432 4.6827 4.6827 5.1209 5.1209 5.4835 5.4835 5.7057 5.7057 6.3817 6.3817 6.5012 6.5012 8.6808 8.6808 8.8120 8.8120 10.7628 10.7628 10.7835 10.7835 k = 0.2632 0.4558 0.5308 ( 11840 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0537 -14.0537 -14.0278 -14.0278 -6.4970 -6.4970 -3.0580 -3.0580 -2.9393 -2.9393 -1.8934 -1.8934 -1.5589 -1.5589 -1.3804 -1.3804 -1.0834 -1.0834 0.0322 0.0322 3.3551 3.3551 3.4453 3.4453 4.6790 4.6790 5.1209 5.1209 5.4823 5.4823 5.6968 5.6968 6.3835 6.3835 6.5041 6.5041 8.6751 8.6751 8.8083 8.8083 10.7431 10.7431 10.7649 10.7649 k = 0.2544 0.4406 0.5308 ( 11836 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0555 -14.0555 -14.0263 -14.0263 -6.4954 -6.4954 -3.0570 -3.0570 -2.9351 -2.9351 -1.8870 -1.8870 -1.5638 -1.5638 -1.3758 -1.3758 -1.0884 -1.0884 0.0245 0.0245 3.3504 3.3504 3.4465 3.4465 4.6748 4.6748 5.1210 5.1210 5.4809 5.4809 5.6874 5.6874 6.3852 6.3852 6.5069 6.5069 8.6697 8.6697 8.8019 8.8019 10.7245 10.7245 10.7457 10.7457 k = 0.2456 0.4254 0.5308 ( 11832 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0575 -14.0575 -14.0248 -14.0248 -6.4937 -6.4937 -3.0556 -3.0556 -2.9306 -2.9306 -1.8800 -1.8800 -1.5685 -1.5685 -1.3711 -1.3711 -1.0941 -1.0941 0.0161 0.0161 3.3459 3.3459 3.4467 3.4467 4.6701 4.6701 5.1213 5.1213 5.4796 5.4796 5.6777 5.6777 6.3868 6.3868 6.5094 6.5094 8.6641 8.6641 8.7927 8.7927 10.7070 10.7070 10.7269 10.7269 k = 0.2368 0.4102 0.5308 ( 11824 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8666 -40.8666 -14.0594 -14.0594 -14.0233 -14.0233 -6.4918 -6.4918 -3.0538 -3.0538 -2.9259 -2.9259 -1.8723 -1.8723 -1.5731 -1.5731 -1.3664 -1.3664 -1.1006 -1.1006 0.0067 0.0067 3.3417 3.3417 3.4460 3.4460 4.6648 4.6648 5.1218 5.1218 5.4782 5.4782 5.6679 5.6679 6.3881 6.3881 6.5116 6.5116 8.6578 8.6578 8.7808 8.7808 10.6903 10.6903 10.7100 10.7100 k = 0.2281 0.3950 0.5308 ( 11828 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0614 -14.0614 -14.0219 -14.0219 -6.4896 -6.4896 -3.0514 -3.0514 -2.9211 -2.9211 -1.8639 -1.8639 -1.5774 -1.5774 -1.3617 -1.3617 -1.1078 -1.1078 -0.0033 -0.0033 3.3376 3.3376 3.4444 3.4444 4.6591 4.6591 5.1225 5.1225 5.4769 5.4769 5.6582 5.6582 6.3891 6.3891 6.5134 6.5134 8.6504 8.6504 8.7664 8.7664 10.6736 10.6736 10.6965 10.6965 k = 0.2193 0.3798 0.5308 ( 11852 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0633 -14.0633 -14.0205 -14.0205 -6.4873 -6.4873 -3.0486 -3.0486 -2.9163 -2.9163 -1.8549 -1.8549 -1.5815 -1.5815 -1.3571 -1.3571 -1.1158 -1.1158 -0.0141 -0.0141 3.3337 3.3337 3.4419 3.4419 4.6529 4.6529 5.1234 5.1234 5.4758 5.4758 5.6486 5.6486 6.3899 6.3899 6.5147 6.5147 8.6416 8.6416 8.7496 8.7496 10.6569 10.6569 10.6873 10.6873 k = 0.2105 0.3646 0.5308 ( 11844 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0653 -14.0653 -14.0191 -14.0191 -6.4848 -6.4848 -3.0453 -3.0453 -2.9114 -2.9114 -1.8454 -1.8454 -1.5851 -1.5851 -1.3526 -1.3526 -1.1245 -1.1245 -0.0255 -0.0255 3.3299 3.3299 3.4384 3.4384 4.6462 4.6462 5.1247 5.1247 5.4748 5.4748 5.6394 5.6394 6.3903 6.3903 6.5155 6.5155 8.6311 8.6311 8.7305 8.7305 10.6412 10.6412 10.6821 10.6821 k = 0.2018 0.3494 0.5308 ( 11836 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0673 -14.0673 -14.0178 -14.0178 -6.4822 -6.4822 -3.0415 -3.0415 -2.9067 -2.9067 -1.8352 -1.8352 -1.5884 -1.5884 -1.3483 -1.3483 -1.1340 -1.1340 -0.0374 -0.0374 3.3261 3.3261 3.4341 3.4341 4.6393 4.6393 5.1262 5.1262 5.4740 5.4740 5.6306 5.6306 6.3903 6.3903 6.5159 6.5159 8.6186 8.6186 8.7092 8.7092 10.6271 10.6271 10.6808 10.6808 k = 0.1930 0.3343 0.5308 ( 11844 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0692 -14.0692 -14.0166 -14.0166 -6.4794 -6.4794 -3.0372 -3.0372 -2.9020 -2.9020 -1.8245 -1.8245 -1.5912 -1.5912 -1.3442 -1.3442 -1.1441 -1.1441 -0.0498 -0.0498 3.3223 3.3223 3.4290 3.4290 4.6319 4.6319 5.1280 5.1280 5.4735 5.4735 5.6223 5.6223 6.3901 6.3901 6.5158 6.5158 8.6039 8.6039 8.6859 8.6859 10.6155 10.6155 10.6831 10.6831 k = 0.1842 0.3191 0.5308 ( 11844 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0712 -14.0712 -14.0153 -14.0153 -6.4765 -6.4765 -3.0324 -3.0324 -2.8974 -2.8974 -1.8133 -1.8133 -1.5935 -1.5935 -1.3405 -1.3405 -1.1548 -1.1548 -0.0625 -0.0625 3.3185 3.3185 3.4232 3.4232 4.6244 4.6244 5.1301 5.1301 5.4733 5.4733 5.6147 5.6147 6.3895 6.3895 6.5152 6.5152 8.5868 8.5868 8.6608 8.6608 10.6066 10.6066 10.6890 10.6890 k = 0.1754 0.3039 0.5308 ( 11834 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0731 -14.0731 -14.0142 -14.0142 -6.4735 -6.4735 -3.0272 -3.0272 -2.8929 -2.8929 -1.8015 -1.8015 -1.5952 -1.5952 -1.3373 -1.3373 -1.1661 -1.1661 -0.0755 -0.0755 3.3146 3.3146 3.4167 3.4167 4.6166 4.6166 5.1326 5.1326 5.4735 5.4735 5.6077 5.6077 6.3886 6.3886 6.5142 6.5142 8.5674 8.5674 8.6342 8.6342 10.6007 10.6007 10.6984 10.6984 k = 0.1667 0.2887 0.5308 ( 11826 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8666 -40.8666 -14.0749 -14.0749 -14.0130 -14.0130 -6.4704 -6.4704 -3.0216 -3.0216 -2.8887 -2.8887 -1.7893 -1.7893 -1.5964 -1.5964 -1.3346 -1.3346 -1.1779 -1.1779 -0.0887 -0.0887 3.3105 3.3105 3.4097 3.4097 4.6087 4.6087 5.1353 5.1353 5.4741 5.4741 5.6014 5.6014 6.3875 6.3875 6.5129 6.5129 8.5456 8.5456 8.6061 8.6061 10.5981 10.5981 10.7110 10.7110 k = 0.1579 0.2735 0.5308 ( 11818 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8665 -40.8665 -14.0768 -14.0768 -14.0120 -14.0120 -6.4673 -6.4673 -3.0155 -3.0155 -2.8847 -2.8847 -1.7766 -1.7766 -1.5969 -1.5969 -1.3326 -1.3326 -1.1902 -1.1902 -0.1018 -0.1018 3.3063 3.3063 3.4022 3.4022 4.6008 4.6008 5.1382 5.1382 5.4752 5.4752 5.5958 5.5958 6.3863 6.3863 6.5113 6.5113 8.5216 8.5216 8.5769 8.5769 10.5986 10.5986 10.7266 10.7266 k = 0.1491 0.2583 0.5308 ( 11818 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8666 -40.8666 -14.0785 -14.0785 -14.0110 -14.0110 -6.4641 -6.4641 -3.0092 -3.0092 -2.8809 -2.8809 -1.7635 -1.7635 -1.5967 -1.5967 -1.3314 -1.3314 -1.2027 -1.2027 -0.1149 -0.1149 3.3019 3.3019 3.3944 3.3944 4.5929 4.5929 5.1414 5.1414 5.4766 5.4766 5.5909 5.5909 6.3848 6.3848 6.5094 6.5094 8.4955 8.4955 8.5469 8.5469 10.6023 10.6023 10.7450 10.7450 k = 0.1404 0.2431 0.5308 ( 11818 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8665 -40.8665 -14.0803 -14.0803 -14.0100 -14.0100 -6.4609 -6.4609 -3.0026 -3.0026 -2.8773 -2.8773 -1.7501 -1.7501 -1.5959 -1.5959 -1.3311 -1.3311 -1.2156 -1.2156 -0.1278 -0.1278 3.2972 3.2972 3.3864 3.3864 4.5850 4.5850 5.1448 5.1448 5.4785 5.4785 5.5868 5.5868 6.3832 6.3832 6.5073 6.5073 8.4676 8.4676 8.5162 8.5162 10.6087 10.6087 10.7659 10.7659 k = 0.1316 0.2279 0.5308 ( 11826 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8666 -40.8666 -14.0819 -14.0819 -14.0091 -14.0091 -6.4578 -6.4578 -2.9958 -2.9958 -2.8741 -2.8741 -1.7363 -1.7363 -1.5944 -1.5944 -1.3318 -1.3318 -1.2285 -1.2285 -0.1404 -0.1404 3.2923 3.2923 3.3783 3.3783 4.5773 4.5773 5.1484 5.1484 5.4807 5.4807 5.5835 5.5835 6.3815 6.3815 6.5050 6.5050 8.4383 8.4383 8.4853 8.4853 10.6176 10.6176 10.7886 10.7886 k = 0.1228 0.2127 0.5308 ( 11830 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8665 -40.8665 -14.0835 -14.0835 -14.0083 -14.0083 -6.4546 -6.4546 -2.9889 -2.9889 -2.8711 -2.8711 -1.7222 -1.7222 -1.5922 -1.5922 -1.3337 -1.3337 -1.2415 -1.2415 -0.1527 -0.1527 3.2872 3.2872 3.3703 3.3703 4.5699 4.5699 5.1520 5.1520 5.4833 5.4833 5.5809 5.5809 6.3798 6.3798 6.5027 6.5027 8.4081 8.4081 8.4542 8.4542 10.6283 10.6283 10.8127 10.8127 k = 0.1140 0.1975 0.5308 ( 11824 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8665 -40.8665 -14.0850 -14.0850 -14.0075 -14.0075 -6.4516 -6.4516 -2.9819 -2.9819 -2.8683 -2.8683 -1.7078 -1.7078 -1.5893 -1.5893 -1.3369 -1.3369 -1.2542 -1.2542 -0.1644 -0.1644 3.2818 3.2818 3.3626 3.3626 4.5627 4.5627 5.1557 5.1557 5.4861 5.4861 5.5790 5.5790 6.3781 6.3781 6.5004 6.5004 8.3773 8.3773 8.4234 8.4234 10.6400 10.6400 10.8372 10.8372 k = 0.1053 0.1823 0.5308 ( 11832 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8665 -40.8665 -14.0864 -14.0864 -14.0068 -14.0068 -6.4486 -6.4486 -2.9749 -2.9749 -2.8659 -2.8659 -1.6932 -1.6932 -1.5857 -1.5857 -1.3415 -1.3415 -1.2666 -1.2666 -0.1755 -0.1755 3.2761 3.2761 3.3551 3.3551 4.5558 4.5558 5.1595 5.1595 5.4891 5.4891 5.5779 5.5779 6.3765 6.3765 6.4981 6.4981 8.3464 8.3464 8.3930 8.3930 10.6518 10.6518 10.8607 10.8607 k = 0.0965 0.1671 0.5308 ( 11828 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8665 -40.8665 -14.0878 -14.0878 -14.0061 -14.0061 -6.4458 -6.4458 -2.9681 -2.9681 -2.8638 -2.8638 -1.6785 -1.6785 -1.5816 -1.5816 -1.3477 -1.3477 -1.2785 -1.2785 -0.1859 -0.1859 3.2704 3.2704 3.3481 3.3481 4.5494 4.5494 5.1631 5.1631 5.4921 5.4921 5.5775 5.5775 6.3749 6.3749 6.4958 6.4958 8.3159 8.3159 8.3634 8.3634 10.6626 10.6626 10.8809 10.8809 k = 0.0877 0.1519 0.5308 ( 11832 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8665 -40.8665 -14.0890 -14.0890 -14.0055 -14.0055 -6.4431 -6.4431 -2.9613 -2.9613 -2.8619 -2.8619 -1.6635 -1.6635 -1.5769 -1.5769 -1.3554 -1.3554 -1.2896 -1.2896 -0.1956 -0.1956 3.2646 3.2646 3.3416 3.3416 4.5434 4.5434 5.1667 5.1667 5.4951 5.4951 5.5778 5.5778 6.3734 6.3734 6.4937 6.4937 8.2864 8.2864 8.3349 8.3349 10.6714 10.6714 10.8963 10.8963 k = 0.0789 0.1367 0.5308 ( 11836 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8665 -40.8665 -14.0902 -14.0902 -14.0050 -14.0050 -6.4406 -6.4406 -2.9549 -2.9549 -2.8604 -2.8604 -1.6485 -1.6485 -1.5718 -1.5718 -1.3646 -1.3646 -1.3000 -1.3000 -0.2045 -0.2045 3.2588 3.2588 3.3356 3.3356 4.5378 4.5378 5.1701 5.1701 5.4979 5.4979 5.5786 5.5786 6.3720 6.3720 6.4917 6.4917 8.2581 8.2581 8.3078 8.3078 10.6775 10.6775 10.9082 10.9082 k = 0.0702 0.1215 0.5308 ( 11838 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8665 -40.8665 -14.0912 -14.0912 -14.0045 -14.0045 -6.4383 -6.4383 -2.9488 -2.9488 -2.8591 -2.8591 -1.6334 -1.6334 -1.5664 -1.5664 -1.3752 -1.3752 -1.3095 -1.3095 -0.2125 -0.2125 3.2532 3.2532 3.3302 3.3302 4.5328 4.5328 5.1733 5.1733 5.5005 5.5005 5.5800 5.5800 6.3707 6.3707 6.4900 6.4900 8.2315 8.2315 8.2825 8.2825 10.6808 10.6808 10.9200 10.9200 k = 0.0614 0.1064 0.5308 ( 11822 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8665 -40.8665 -14.0921 -14.0921 -14.0041 -14.0041 -6.4362 -6.4362 -2.9431 -2.9431 -2.8581 -2.8581 -1.6182 -1.6182 -1.5608 -1.5608 -1.3869 -1.3869 -1.3183 -1.3183 -0.2196 -0.2196 3.2478 3.2478 3.3254 3.3254 4.5283 4.5283 5.1763 5.1763 5.5029 5.5029 5.5817 5.5817 6.3696 6.3696 6.4883 6.4883 8.2070 8.2070 8.2593 8.2593 10.6816 10.6816 10.9331 10.9331 k = 0.0526 0.0912 0.5308 ( 11814 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8665 -40.8665 -14.0929 -14.0929 -14.0037 -14.0037 -6.4344 -6.4344 -2.9379 -2.9379 -2.8573 -2.8573 -1.6032 -1.6032 -1.5553 -1.5553 -1.3994 -1.3994 -1.3262 -1.3262 -0.2259 -0.2259 3.2429 3.2429 3.3213 3.3213 4.5244 4.5244 5.1789 5.1789 5.5049 5.5049 5.5837 5.5837 6.3686 6.3686 6.4870 6.4870 8.1850 8.1850 8.2385 8.2385 10.6805 10.6805 10.9472 10.9472 k = 0.0439 0.0760 0.5308 ( 11790 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8665 -40.8665 -14.0936 -14.0936 -14.0034 -14.0034 -6.4328 -6.4328 -2.9333 -2.9333 -2.8568 -2.8568 -1.5883 -1.5883 -1.5499 -1.5499 -1.4124 -1.4124 -1.3334 -1.3334 -0.2311 -0.2311 3.2385 3.2385 3.3177 3.3177 4.5211 4.5211 5.1812 5.1812 5.5065 5.5065 5.5857 5.5857 6.3678 6.3678 6.4858 6.4858 8.1657 8.1657 8.2205 8.2205 10.6783 10.6783 10.9612 10.9612 k = 0.0351 0.0608 0.5308 ( 11782 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.0942 -14.0942 -14.0031 -14.0031 -6.4314 -6.4314 -2.9294 -2.9294 -2.8564 -2.8564 -1.5740 -1.5740 -1.5450 -1.5450 -1.4256 -1.4256 -1.3396 -1.3396 -0.2355 -0.2355 3.2347 3.2347 3.3148 3.3148 4.5183 4.5183 5.1832 5.1832 5.5079 5.5079 5.5877 5.5877 6.3671 6.3671 6.4848 6.4848 8.1496 8.1496 8.2053 8.2053 10.6756 10.6756 10.9739 10.9739 k = 0.0263 0.0456 0.5308 ( 11786 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8665 -40.8665 -14.0946 -14.0946 -14.0029 -14.0029 -6.4304 -6.4304 -2.9262 -2.9262 -2.8562 -2.8562 -1.5604 -1.5604 -1.5407 -1.5407 -1.4382 -1.4382 -1.3447 -1.3447 -0.2388 -0.2388 3.2317 3.2317 3.3126 3.3126 4.5162 4.5162 5.1847 5.1847 5.5089 5.5089 5.5894 5.5894 6.3666 6.3666 6.4841 6.4841 8.1367 8.1367 8.1933 8.1933 10.6731 10.6731 10.9842 10.9842 k = 0.0175 0.0304 0.5308 ( 11780 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.0950 -14.0950 -14.0028 -14.0028 -6.4296 -6.4296 -2.9239 -2.9239 -2.8561 -2.8561 -1.5488 -1.5488 -1.5372 -1.5372 -1.4497 -1.4497 -1.3486 -1.3486 -0.2412 -0.2412 3.2295 3.2295 3.3110 3.3110 4.5146 4.5146 5.1858 5.1858 5.5096 5.5096 5.5907 5.5907 6.3662 6.3662 6.4835 6.4835 8.1274 8.1274 8.1846 8.1846 10.6710 10.6710 10.9912 10.9912 k = 0.0088 0.0152 0.5308 ( 11780 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.0951 -14.0951 -14.0027 -14.0027 -6.4292 -6.4292 -2.9225 -2.9225 -2.8561 -2.8561 -1.5408 -1.5408 -1.5341 -1.5341 -1.4582 -1.4582 -1.3510 -1.3510 -0.2427 -0.2427 3.2282 3.2282 3.3100 3.3100 4.5137 4.5137 5.1865 5.1865 5.5101 5.5101 5.5915 5.5915 6.3660 6.3660 6.4832 6.4832 8.1217 8.1217 8.1793 8.1793 10.6697 10.6697 10.9951 10.9951 k = 0.0000 0.0000 0.5308 ( 11788 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8665 -40.8665 -14.0952 -14.0952 -14.0027 -14.0027 -6.4290 -6.4290 -2.9220 -2.9220 -2.8560 -2.8560 -1.5384 -1.5384 -1.5324 -1.5324 -1.4616 -1.4616 -1.3518 -1.3518 -0.2431 -0.2431 3.2277 3.2277 3.3097 3.3097 4.5134 4.5134 5.1867 5.1867 5.5102 5.5102 5.5918 5.5918 6.3659 6.3659 6.4831 6.4831 8.1198 8.1198 8.1776 8.1776 10.6692 10.6692 10.9963 10.9963 k = 0.5000 0.2887 0.5308 ( 11844 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0565 -14.0565 -14.0255 -14.0255 -6.4949 -6.4949 -3.0676 -3.0676 -2.9166 -2.9166 -1.8760 -1.8760 -1.6087 -1.6087 -1.3259 -1.3259 -1.1043 -1.1043 0.0124 0.0124 3.2893 3.2893 3.5162 3.5162 4.6717 4.6717 5.1128 5.1128 5.4730 5.4730 5.6508 5.6508 6.4093 6.4093 6.5563 6.5563 8.3913 8.3913 9.1931 9.1931 10.8161 10.8161 10.8317 10.8318 k = 0.5000 0.2887 0.5131 ( 11836 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0566 -14.0566 -14.0254 -14.0254 -6.4953 -6.4953 -3.0674 -3.0674 -2.9163 -2.9163 -1.8759 -1.8759 -1.6083 -1.6083 -1.3259 -1.3259 -1.1043 -1.1043 0.0144 0.0144 3.2905 3.2905 3.5173 3.5173 4.6653 4.6653 5.1128 5.1128 5.4730 5.4730 5.6527 5.6527 6.4048 6.4048 6.5507 6.5507 8.3960 8.3960 9.1958 9.1958 10.7938 10.7938 10.8407 10.8407 k = 0.5000 0.2887 0.4954 ( 11838 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0570 -14.0570 -14.0251 -14.0251 -6.4963 -6.4963 -3.0669 -3.0669 -2.9151 -2.9151 -1.8759 -1.8759 -1.6069 -1.6069 -1.3260 -1.3260 -1.1044 -1.1044 0.0206 0.0206 3.2940 3.2940 3.5208 3.5208 4.6464 4.6464 5.1126 5.1126 5.4730 5.4730 5.6583 5.6583 6.3915 6.3915 6.5339 6.5339 8.4097 8.4097 9.2036 9.2036 10.7500 10.7500 10.8456 10.8456 k = 0.5000 0.2887 0.4777 ( 11834 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0577 -14.0577 -14.0246 -14.0246 -6.4980 -6.4980 -3.0661 -3.0661 -2.9133 -2.9133 -1.8757 -1.8757 -1.6047 -1.6047 -1.3261 -1.3261 -1.1046 -1.1046 0.0308 0.0308 3.3000 3.3000 3.5267 3.5267 4.6156 4.6156 5.1124 5.1124 5.4730 5.4730 5.6671 5.6671 6.3694 6.3694 6.5069 6.5069 8.4316 8.4316 9.2164 9.2164 10.6909 10.6909 10.8439 10.8439 k = 0.5000 0.2887 0.4600 ( 11834 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0585 -14.0585 -14.0240 -14.0240 -6.5003 -6.5003 -3.0650 -3.0650 -2.9107 -2.9107 -1.8755 -1.8755 -1.6017 -1.6017 -1.3264 -1.3264 -1.1048 -1.1048 0.0452 0.0452 3.3083 3.3083 3.5349 3.5349 4.5737 4.5737 5.1120 5.1120 5.4728 5.4728 5.6783 5.6783 6.3393 6.3393 6.4705 6.4705 8.4606 8.4606 9.2335 9.2336 10.6198 10.6198 10.8381 10.8381 k = 0.5000 0.2887 0.4423 ( 11830 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0595 -14.0595 -14.0232 -14.0232 -6.5032 -6.5032 -3.0637 -3.0637 -2.9074 -2.9074 -1.8751 -1.8751 -1.5978 -1.5978 -1.3270 -1.3270 -1.1051 -1.1051 0.0637 0.0637 3.3190 3.3190 3.5454 3.5454 4.5218 4.5218 5.1114 5.1114 5.4726 5.4726 5.6909 5.6909 6.3016 6.3016 6.4263 6.4263 8.4953 8.4953 9.2546 9.2546 10.5399 10.5399 10.8304 10.8304 k = 0.5000 0.2887 0.4246 ( 11834 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0607 -14.0607 -14.0223 -14.0223 -6.5067 -6.5067 -3.0620 -3.0620 -2.9035 -2.9035 -1.8745 -1.8745 -1.5933 -1.5933 -1.3278 -1.3278 -1.1053 -1.1053 0.0864 0.0864 3.3319 3.3319 3.5583 3.5583 4.4609 4.4609 5.1108 5.1108 5.4723 5.4723 5.7041 5.7041 6.2572 6.2572 6.3754 6.3754 8.5341 8.5341 9.2788 9.2788 10.4540 10.4540 10.8221 10.8221 k = 0.5000 0.2887 0.4069 ( 11832 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0619 -14.0619 -14.0214 -14.0214 -6.5108 -6.5108 -3.0602 -3.0602 -2.8990 -2.8990 -1.8737 -1.8737 -1.5881 -1.5881 -1.3290 -1.3290 -1.1055 -1.1055 0.1133 0.1133 3.3472 3.3472 3.5734 3.5734 4.3919 4.3919 5.1099 5.1099 5.4719 5.4719 5.7166 5.7166 6.2072 6.2072 6.3194 6.3194 8.5753 8.5753 9.3054 9.3054 10.3644 10.3644 10.8142 10.8142 k = 0.5000 0.2887 0.3892 ( 11846 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0633 -14.0633 -14.0204 -14.0204 -6.5153 -6.5153 -3.0581 -3.0581 -2.8939 -2.8939 -1.8725 -1.8725 -1.5823 -1.5823 -1.3308 -1.3308 -1.1057 -1.1057 0.1445 0.1445 3.3647 3.3647 3.5909 3.5909 4.3159 4.3159 5.1088 5.1088 5.4714 5.4714 5.7272 5.7272 6.1528 6.1528 6.2595 6.2595 8.6175 8.6175 9.3337 9.3337 10.2726 10.2726 10.8073 10.8073 k = 0.5000 0.2887 0.3715 ( 11824 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8666 -40.8666 -14.0647 -14.0647 -14.0194 -14.0194 -6.5202 -6.5202 -3.0559 -3.0559 -2.8883 -2.8883 -1.8709 -1.8709 -1.5760 -1.5760 -1.3330 -1.3330 -1.1059 -1.1059 0.1800 0.1800 3.3843 3.3843 3.6106 3.6106 4.2337 4.2337 5.1075 5.1075 5.4709 5.4709 5.7341 5.7341 6.0957 6.0957 6.1971 6.1971 8.6592 8.6592 9.3631 9.3631 10.1800 10.1800 10.8017 10.8017 k = 0.5000 0.2887 0.3538 ( 11824 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8666 -40.8666 -14.0662 -14.0662 -14.0184 -14.0184 -6.5256 -6.5256 -3.0536 -3.0536 -2.8822 -2.8822 -1.8690 -1.8690 -1.5693 -1.5693 -1.3359 -1.3359 -1.1061 -1.1061 0.2198 0.2198 3.4060 3.4060 3.6327 3.6327 4.1462 4.1462 5.1059 5.1059 5.4702 5.4702 5.7348 5.7348 6.0382 6.0382 6.1340 6.1340 8.6991 8.6991 9.3929 9.3929 10.0877 10.0877 10.7978 10.7978 k = 0.5000 0.2887 0.3362 ( 11812 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8666 -40.8666 -14.0677 -14.0677 -14.0174 -14.0174 -6.5312 -6.5312 -3.0512 -3.0512 -2.8758 -2.8758 -1.8665 -1.8665 -1.5623 -1.5623 -1.3394 -1.3394 -1.1062 -1.1062 0.2638 0.2638 3.4295 3.4295 3.6569 3.6569 4.0542 4.0542 5.1040 5.1040 5.4695 5.4695 5.7252 5.7252 5.9823 5.9823 6.0733 6.0733 8.7361 8.7361 9.4227 9.4227 9.9965 9.9965 10.7957 10.7957 k = 0.5000 0.2887 0.3185 ( 11818 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8666 -40.8666 -14.0692 -14.0692 -14.0164 -14.0164 -6.5370 -6.5370 -3.0487 -3.0487 -2.8690 -2.8690 -1.8636 -1.8636 -1.5551 -1.5551 -1.3435 -1.3435 -1.1064 -1.1064 0.3122 0.3122 3.4543 3.4543 3.6832 3.6832 3.9589 3.9589 5.1017 5.1017 5.4686 5.4686 5.7009 5.7009 5.9276 5.9276 6.0211 6.0211 8.7691 8.7691 9.4519 9.4519 9.9071 9.9071 10.7957 10.7957 k = 0.5000 0.2887 0.3008 ( 11828 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8666 -40.8666 -14.0707 -14.0707 -14.0154 -14.0154 -6.5431 -6.5431 -3.0462 -3.0462 -2.8620 -2.8620 -1.8601 -1.8601 -1.5478 -1.5478 -1.3482 -1.3482 -1.1066 -1.1066 0.3647 0.3647 3.4795 3.4795 3.7111 3.7111 3.8622 3.8622 5.0988 5.0988 5.4677 5.4677 5.6598 5.6598 5.8693 5.8693 5.9856 5.9856 8.7976 8.7976 9.4801 9.4801 9.8201 9.8201 10.7981 10.7982 k = 0.5000 0.2887 0.2831 ( 11828 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8666 -40.8666 -14.0722 -14.0722 -14.0145 -14.0145 -6.5492 -6.5492 -3.0436 -3.0436 -2.8549 -2.8549 -1.8560 -1.8560 -1.5405 -1.5405 -1.3534 -1.3534 -1.1069 -1.1069 0.4215 0.4215 3.5020 3.5020 3.7335 3.7335 3.7748 3.7748 5.0953 5.0953 5.4665 5.4665 5.6045 5.6045 5.8048 5.8048 5.9677 5.9677 8.8210 8.8210 9.5072 9.5072 9.7361 9.7361 10.8035 10.8035 k = 0.5000 0.2887 0.2654 ( 11836 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0736 -14.0736 -14.0136 -14.0136 -6.5554 -6.5554 -3.0411 -3.0411 -2.8476 -2.8476 -1.8515 -1.8515 -1.5333 -1.5333 -1.3592 -1.3592 -1.1074 -1.1074 0.4825 0.4825 3.5099 3.5099 3.6784 3.6784 3.7810 3.7810 5.0908 5.0908 5.4650 5.4650 5.5399 5.5399 5.7363 5.7363 5.9617 5.9617 8.8392 8.8392 9.5326 9.5326 9.6558 9.6558 10.8118 10.8118 k = 0.5000 0.2887 0.2477 ( 11846 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0750 -14.0750 -14.0127 -14.0127 -6.5615 -6.5615 -3.0387 -3.0387 -2.8404 -2.8404 -1.8464 -1.8464 -1.5262 -1.5262 -1.3653 -1.3653 -1.1079 -1.1079 0.5474 0.5474 3.4692 3.4692 3.6461 3.6461 3.8150 3.8150 5.0851 5.0851 5.4605 5.4605 5.4725 5.4725 5.6665 5.6665 5.9621 5.9621 8.8522 8.8522 9.5520 9.5520 9.5838 9.5838 10.8231 10.8231 k = 0.5000 0.2887 0.2300 ( 11862 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0763 -14.0763 -14.0119 -14.0119 -6.5675 -6.5675 -3.0364 -3.0364 -2.8332 -2.8332 -1.8408 -1.8408 -1.5194 -1.5194 -1.3718 -1.3718 -1.1086 -1.1086 0.6163 0.6163 3.3803 3.3803 3.6609 3.6609 3.8521 3.8521 5.0776 5.0776 5.3966 5.3966 5.4607 5.4607 5.5977 5.5977 5.9660 5.9660 8.8604 8.8604 9.5017 9.5017 9.5839 9.5839 10.8369 10.8369 k = 0.5000 0.2887 0.2123 ( 11850 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0776 -14.0776 -14.0112 -14.0112 -6.5734 -6.5734 -3.0341 -3.0341 -2.8262 -2.8262 -1.8349 -1.8349 -1.5129 -1.5129 -1.3784 -1.3784 -1.1095 -1.1095 0.6890 0.6890 3.2748 3.2748 3.6925 3.6925 3.8917 3.8917 5.0672 5.0672 5.3238 5.3238 5.4527 5.4527 5.5346 5.5346 5.9715 5.9715 8.8642 8.8642 9.4336 9.4336 9.6044 9.6044 10.8525 10.8525 k = 0.5000 0.2887 0.1946 ( 11844 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0788 -14.0788 -14.0105 -14.0105 -6.5791 -6.5791 -3.0320 -3.0320 -2.8194 -2.8194 -1.8285 -1.8285 -1.5068 -1.5068 -1.3852 -1.3852 -1.1104 -1.1104 0.7653 0.7653 3.1637 3.1637 3.7304 3.7304 3.9333 3.9333 5.0524 5.0524 5.2523 5.2523 5.4270 5.4270 5.4918 5.4918 5.9778 5.9778 8.8644 8.8644 9.3692 9.3692 9.6242 9.6242 10.8693 10.8693 k = 0.5000 0.2887 0.1769 ( 11834 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0799 -14.0799 -14.0098 -14.0098 -6.5844 -6.5844 -3.0300 -3.0300 -2.8129 -2.8129 -1.8220 -1.8220 -1.5012 -1.5012 -1.3919 -1.3919 -1.1115 -1.1115 0.8451 0.8451 3.0500 3.0500 3.7719 3.7719 3.9769 3.9769 5.0301 5.0301 5.1843 5.1843 5.3771 5.3771 5.4775 5.4775 5.9843 5.9843 8.8618 8.8618 9.3092 9.3092 9.6425 9.6425 10.8865 10.8865 k = 0.5000 0.2887 0.1592 ( 11832 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8666 -40.8666 -14.0810 -14.0810 -14.0093 -14.0093 -6.5894 -6.5894 -3.0282 -3.0282 -2.8068 -2.8068 -1.8153 -1.8153 -1.4962 -1.4962 -1.3985 -1.3985 -1.1127 -1.1127 0.9280 0.9280 2.9352 2.9352 3.8160 3.8160 4.0225 4.0225 4.9964 4.9964 5.1225 5.1225 5.3243 5.3243 5.4729 5.4729 5.9907 5.9907 8.8571 8.8571 9.2541 9.2541 9.6593 9.6593 10.9037 10.9037 k = 0.5000 0.2887 0.1415 ( 11828 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8666 -40.8666 -14.0819 -14.0819 -14.0087 -14.0087 -6.5941 -6.5941 -3.0266 -3.0266 -2.8012 -2.8012 -1.8087 -1.8087 -1.4918 -1.4918 -1.4047 -1.4047 -1.1139 -1.1139 1.0138 1.0138 2.8200 2.8200 3.8619 3.8619 4.0697 4.0697 4.9491 4.9491 5.0672 5.0672 5.2783 5.2783 5.4707 5.4707 5.9967 5.9967 8.8510 8.8510 9.2039 9.2039 9.6744 9.6744 10.9204 10.9204 k = 0.5000 0.2887 0.1238 ( 11836 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0828 -14.0828 -14.0083 -14.0083 -6.5983 -6.5983 -3.0251 -3.0251 -2.7960 -2.7960 -1.8023 -1.8023 -1.4881 -1.4881 -1.4105 -1.4105 -1.1150 -1.1150 1.1021 1.1021 2.7054 2.7054 3.9094 3.9094 4.1185 4.1185 4.8913 4.8913 5.0145 5.0145 5.2426 5.2426 5.4694 5.4694 6.0023 6.0023 8.8444 8.8444 9.1590 9.1590 9.6879 9.6879 10.9362 10.9362 k = 0.5000 0.2887 0.1062 ( 11840 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0835 -14.0835 -14.0079 -14.0079 -6.6020 -6.6020 -3.0238 -3.0238 -2.7914 -2.7914 -1.7961 -1.7961 -1.4851 -1.4851 -1.4156 -1.4156 -1.1162 -1.1162 1.1924 1.1924 2.5919 2.5919 3.9577 3.9577 4.1685 4.1685 4.8286 4.8286 4.9603 4.9603 5.2170 5.2170 5.4685 5.4685 6.0072 6.0072 8.8376 8.8376 9.1194 9.1194 9.6998 9.6998 10.9508 10.9508 k = 0.5000 0.2887 0.0885 ( 11836 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0842 -14.0842 -14.0075 -14.0075 -6.6052 -6.6052 -3.0227 -3.0227 -2.7875 -2.7875 -1.7905 -1.7905 -1.4829 -1.4829 -1.4200 -1.4200 -1.1173 -1.1173 1.2838 1.2838 2.4806 2.4806 4.0062 4.0062 4.2194 4.2194 4.7652 4.7652 4.9040 4.9040 5.1995 5.1995 5.4679 5.4679 6.0115 6.0115 8.8314 8.8314 9.0853 9.0853 9.7099 9.7099 10.9638 10.9638 k = 0.5000 0.2887 0.0708 ( 11840 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0847 -14.0847 -14.0072 -14.0072 -6.6079 -6.6079 -3.0218 -3.0218 -2.7842 -2.7842 -1.7857 -1.7857 -1.4813 -1.4813 -1.4236 -1.4236 -1.1182 -1.1182 1.3750 1.3750 2.3730 2.3730 4.0538 4.0538 4.2704 4.2704 4.7037 4.7037 4.8474 4.8474 5.1878 5.1878 5.4674 5.4674 6.0150 6.0150 8.8259 8.8259 9.0570 9.0570 9.7182 9.7182 10.9750 10.9750 k = 0.5000 0.2887 0.0531 ( 11854 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0851 -14.0851 -14.0070 -14.0070 -6.6100 -6.6100 -3.0211 -3.0211 -2.7815 -2.7815 -1.7816 -1.7816 -1.4804 -1.4804 -1.4263 -1.4263 -1.1190 -1.1190 1.4636 1.4636 2.2716 2.2716 4.0986 4.0986 4.3202 4.3202 4.6466 4.6466 4.7932 4.7932 5.1801 5.1801 5.4671 5.4671 6.0178 6.0178 8.8216 8.8216 9.0346 9.0346 9.7247 9.7247 10.9840 10.9840 k = 0.5000 0.2887 0.0354 ( 11846 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0854 -14.0854 -14.0069 -14.0069 -6.6115 -6.6115 -3.0206 -3.0206 -2.7797 -2.7797 -1.7786 -1.7786 -1.4799 -1.4799 -1.4281 -1.4281 -1.1195 -1.1195 1.5444 1.5444 2.1816 2.1816 4.1373 4.1373 4.3665 4.3665 4.5968 4.5968 4.7454 4.7454 5.1752 5.1752 5.4669 5.4669 6.0199 6.0199 8.8184 8.8184 9.0185 9.0185 9.7294 9.7294 10.9906 10.9906 k = 0.5000 0.2887 0.0177 ( 11844 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0856 -14.0856 -14.0068 -14.0068 -6.6124 -6.6124 -3.0203 -3.0203 -2.7785 -2.7785 -1.7768 -1.7768 -1.4796 -1.4796 -1.4292 -1.4292 -1.1199 -1.1199 1.6067 1.6067 2.1137 2.1137 4.1648 4.1648 4.4037 4.4037 4.5593 4.5593 4.7103 4.7103 5.1725 5.1725 5.4668 5.4668 6.0211 6.0211 8.8165 8.8165 9.0087 9.0087 9.7322 9.7322 10.9946 10.9946 k = 0.5000 0.2887-0.0000 ( 11842 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0856 -14.0856 -14.0067 -14.0067 -6.6128 -6.6128 -3.0202 -3.0202 -2.7781 -2.7781 -1.7762 -1.7762 -1.4796 -1.4796 -1.4295 -1.4295 -1.1200 -1.1200 1.6317 1.6317 2.0869 2.0869 4.1751 4.1751 4.4197 4.4197 4.5439 4.5439 4.6969 4.6969 5.1717 5.1717 5.4667 5.4667 6.0215 6.0215 8.8159 8.8159 9.0054 9.0054 9.7332 9.7332 10.9960 10.9960 k = 0.3333 0.5774-0.0000 ( 11847 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0455 -14.0455 -14.0454 -14.0454 -6.6247 -6.6247 -2.9166 -2.9166 -2.8871 -2.8871 -1.6937 -1.6937 -1.4848 -1.4848 -1.4738 -1.4738 -1.1879 -1.1879 1.6330 1.6330 2.1542 2.1542 4.2774 4.2774 4.2869 4.2869 4.6568 4.6568 4.7096 4.7096 5.1610 5.1610 5.4422 5.4422 5.9638 5.9638 8.8879 8.8879 8.9506 8.9506 10.3337 10.3337 10.7955 10.7955 k = 0.3333 0.5774 0.0177 ( 11847 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0454 -14.0454 -14.0454 -14.0454 -6.6244 -6.6244 -2.9170 -2.9170 -2.8872 -2.8872 -1.6952 -1.6952 -1.4846 -1.4846 -1.4725 -1.4725 -1.1880 -1.1880 1.6115 1.6115 2.1777 2.1777 4.2686 4.2686 4.2762 4.2762 4.6689 4.6689 4.7190 4.7190 5.1622 5.1622 5.4424 5.4424 5.9638 5.9638 8.8900 8.8900 8.9526 8.9526 10.3343 10.3343 10.7860 10.7860 k = 0.3333 0.5774 0.0354 ( 11850 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0454 -14.0454 -14.0454 -14.0454 -6.6234 -6.6234 -2.9182 -2.9182 -2.8877 -2.8877 -1.6996 -1.6996 -1.4839 -1.4839 -1.4689 -1.4689 -1.1885 -1.1885 1.5558 1.5558 2.2393 2.2393 4.2444 4.2444 4.2478 4.2478 4.7019 4.7019 4.7449 4.7449 5.1657 5.1657 5.4430 5.4430 5.9636 5.9636 8.8962 8.8962 8.9585 8.9585 10.3362 10.3362 10.7589 10.7589 k = 0.3333 0.5774 0.0531 ( 11838 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0453 -14.0453 -14.0453 -14.0453 -6.6219 -6.6219 -2.9203 -2.9203 -2.8885 -2.8885 -1.7066 -1.7066 -1.4827 -1.4827 -1.4633 -1.4633 -1.1891 -1.1891 1.4810 1.4810 2.3238 2.3238 4.2081 4.2081 4.2093 4.2093 4.7490 4.7490 4.7824 4.7824 5.1721 5.1721 5.4439 5.4439 5.9634 5.9634 8.9065 8.9065 8.9683 8.9683 10.3392 10.3392 10.7171 10.7171 k = 0.3333 0.5774 0.0708 ( 11838 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0452 -14.0452 -14.0452 -14.0452 -6.6197 -6.6197 -2.9231 -2.9231 -2.8895 -2.8895 -1.7156 -1.7156 -1.4810 -1.4810 -1.4564 -1.4564 -1.1899 -1.1899 1.3974 1.3974 2.4211 2.4211 4.1625 4.1625 4.1676 4.1676 4.8050 4.8050 4.8265 4.8265 5.1820 5.1820 5.4452 5.4452 5.9631 5.9631 8.9207 8.9207 8.9818 8.9818 10.3436 10.3436 10.6646 10.6646 k = 0.3333 0.5774 0.0885 ( 11844 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0451 -14.0451 -14.0451 -14.0451 -6.6169 -6.6169 -2.9267 -2.9267 -2.8909 -2.8909 -1.7261 -1.7261 -1.4789 -1.4789 -1.4489 -1.4489 -1.1906 -1.1906 1.3101 1.3101 2.5258 2.5258 4.1141 4.1141 4.1222 4.1222 4.8665 4.8665 4.8728 4.8728 5.1967 5.1967 5.4468 5.4468 5.9626 5.9626 8.9386 8.9386 8.9986 8.9986 10.3492 10.3492 10.6048 10.6048 k = 0.3333 0.5774 0.1062 ( 11835 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0449 -14.0449 -14.0449 -14.0449 -6.6136 -6.6136 -2.9309 -2.9309 -2.8926 -2.8926 -1.7376 -1.7376 -1.4765 -1.4765 -1.4413 -1.4413 -1.1910 -1.1910 1.2219 1.2219 2.6350 2.6350 4.0648 4.0648 4.0752 4.0752 4.9177 4.9177 4.9318 4.9318 5.2178 5.2178 5.4488 5.4488 5.9620 5.9620 8.9597 8.9597 9.0185 9.0185 10.3562 10.3562 10.5407 10.5407 k = 0.3333 0.5774 0.1238 ( 11838 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0448 -14.0448 -14.0447 -14.0447 -6.6097 -6.6097 -2.9358 -2.9358 -2.8945 -2.8945 -1.7498 -1.7498 -1.4736 -1.4736 -1.4344 -1.4344 -1.1910 -1.1910 1.1345 1.1345 2.7471 2.7471 4.0156 4.0156 4.0276 4.0276 4.9580 4.9580 4.9995 4.9995 5.2474 5.2474 5.4512 5.4512 5.9613 5.9613 8.9838 8.9838 9.0409 9.0409 10.3645 10.3645 10.4747 10.4747 k = 0.3333 0.5774 0.1415 ( 11844 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0446 -14.0446 -14.0445 -14.0445 -6.6053 -6.6053 -2.9413 -2.9413 -2.8968 -2.8968 -1.7623 -1.7623 -1.4704 -1.4704 -1.4285 -1.4285 -1.1901 -1.1901 1.0487 1.0487 2.8609 2.8609 3.9672 3.9672 3.9803 3.9803 4.9915 4.9915 5.0689 5.0689 5.2865 5.2865 5.4541 5.4541 5.9604 5.9604 9.0100 9.0100 9.0652 9.0652 10.3741 10.3741 10.4091 10.4091 k = 0.3333 0.5774 0.1592 ( 11850 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0443 -14.0443 -14.0443 -14.0443 -6.6005 -6.6005 -2.9473 -2.9473 -2.8993 -2.8993 -1.7748 -1.7748 -1.4670 -1.4670 -1.4241 -1.4241 -1.1883 -1.1883 0.9652 0.9652 2.9758 2.9758 3.9199 3.9199 3.9339 3.9339 5.0177 5.0177 5.1392 5.1392 5.3352 5.3352 5.4574 5.4574 5.9593 5.9593 9.0378 9.0378 9.0905 9.0905 10.3448 10.3448 10.3859 10.3859 k = 0.3333 0.5774 0.1769 ( 11850 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0441 -14.0441 -14.0441 -14.0441 -6.5953 -6.5953 -2.9538 -2.9538 -2.9021 -2.9021 -1.7872 -1.7872 -1.4633 -1.4633 -1.4216 -1.4216 -1.1852 -1.1852 0.8844 0.8844 3.0911 3.0911 3.8742 3.8742 3.8886 3.8886 5.0374 5.0374 5.2097 5.2097 5.3921 5.3921 5.4615 5.4615 5.9581 5.9581 9.0659 9.0659 9.1155 9.1155 10.2851 10.2851 10.3372 10.3372 k = 0.3333 0.5774 0.1946 ( 11850 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0439 -14.0439 -14.0438 -14.0438 -6.5898 -6.5898 -2.9606 -2.9606 -2.9051 -2.9051 -1.7994 -1.7994 -1.4594 -1.4594 -1.4211 -1.4211 -1.1810 -1.1810 0.8066 0.8066 3.2062 3.2062 3.8302 3.8302 3.8448 3.8448 5.0523 5.0523 5.2794 5.2794 5.4550 5.4550 5.4670 5.4670 5.9568 5.9568 9.0932 9.0932 9.1389 9.1389 10.2312 10.2312 10.2810 10.2810 k = 0.3333 0.5774 0.2123 ( 11847 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0436 -14.0436 -14.0435 -14.0435 -6.5839 -6.5839 -2.9677 -2.9677 -2.9083 -2.9083 -1.8111 -1.8111 -1.4553 -1.4553 -1.4225 -1.4225 -1.1755 -1.1755 0.7320 0.7320 3.3206 3.3206 3.7882 3.7882 3.8026 3.8026 5.0638 5.0638 5.3457 5.3457 5.4756 5.4756 5.5222 5.5222 5.9555 5.9555 9.1179 9.1179 9.1588 9.1588 10.1855 10.1855 10.2318 10.2318 k = 0.3333 0.5774 0.2300 ( 11844 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0433 -14.0433 -14.0433 -14.0433 -6.5778 -6.5778 -2.9749 -2.9749 -2.9117 -2.9117 -1.8224 -1.8224 -1.4512 -1.4512 -1.4258 -1.4258 -1.1689 -1.1689 0.6609 0.6609 3.4335 3.4335 3.7486 3.7486 3.7622 3.7622 5.0728 5.0728 5.4023 5.4023 5.4934 5.4934 5.5923 5.5923 5.9544 5.9544 9.1382 9.1382 9.1731 9.1731 10.1501 10.1501 10.1919 10.1919 k = 0.3333 0.5774 0.2477 ( 11856 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0430 -14.0430 -14.0430 -14.0430 -6.5716 -6.5716 -2.9823 -2.9823 -2.9152 -2.9152 -1.8331 -1.8331 -1.4470 -1.4470 -1.4308 -1.4308 -1.1614 -1.1614 0.5935 0.5935 3.5431 3.5431 3.7128 3.7128 3.7237 3.7237 5.0802 5.0802 5.4365 5.4365 5.5319 5.5319 5.6643 5.6643 5.9540 5.9540 9.1519 9.1519 9.1799 9.1799 10.1273 10.1273 10.1634 10.1634 k = 0.3333 0.5774 0.2654 ( 11829 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8666 -40.8666 -14.0428 -14.0428 -14.0427 -14.0427 -6.5652 -6.5652 -2.9898 -2.9898 -2.9189 -2.9189 -1.8432 -1.8432 -1.4428 -1.4428 -1.4372 -1.4372 -1.1533 -1.1533 0.5297 0.5297 3.6331 3.6331 3.6872 3.6872 3.6968 3.6968 5.0865 5.0865 5.4515 5.4515 5.5869 5.5869 5.7371 5.7371 5.9550 5.9550 9.1572 9.1572 9.1774 9.1774 10.1187 10.1187 10.1484 10.1484 k = 0.3333 0.5774 0.2831 ( 11823 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1164 -41.1164 -40.8666 -40.8666 -14.0425 -14.0425 -14.0424 -14.0424 -6.5588 -6.5588 -2.9972 -2.9972 -2.9227 -2.9227 -1.8527 -1.8527 -1.4447 -1.4447 -1.4386 -1.4386 -1.1447 -1.1447 0.4698 0.4698 3.6286 3.6286 3.6528 3.6528 3.7750 3.7750 5.0918 5.0918 5.4593 5.4593 5.6448 5.6448 5.8103 5.8103 5.9586 5.9586 9.1529 9.1529 9.1651 9.1651 10.1253 10.1253 10.1479 10.1479 k = 0.3333 0.5774 0.3008 ( 11814 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8666 -40.8666 -14.0422 -14.0422 -14.0421 -14.0421 -6.5524 -6.5524 -3.0044 -3.0044 -2.9264 -2.9264 -1.8616 -1.8616 -1.4529 -1.4529 -1.4345 -1.4345 -1.1359 -1.1359 0.4138 0.4138 3.5998 3.5998 3.6205 3.6205 3.8769 3.8769 5.0964 5.0964 5.4645 5.4645 5.6980 5.6980 5.8830 5.8830 5.9672 5.9672 9.1387 9.1387 9.1432 9.1432 10.1464 10.1464 10.1624 10.1624 k = 0.3333 0.5774 0.3185 ( 11820 PWs) bands (ev): -76.6346 -76.6346 -45.4688 -45.4688 -41.1163 -41.1163 -40.8666 -40.8666 -14.0419 -14.0419 -14.0419 -14.0419 -6.5462 -6.5462 -3.0115 -3.0115 -2.9302 -2.9302 -1.8698 -1.8698 -1.4617 -1.4617 -1.4306 -1.4306 -1.1272 -1.1272 0.3618 0.3618 3.5709 3.5709 3.5905 3.5905 3.9778 3.9778 5.1005 5.1005 5.4685 5.4685 5.7415 5.7415 5.9548 5.9548 5.9840 5.9840 9.1134 9.1134 9.1155 9.1155 10.1808 10.1808 10.1910 10.1910 k = 0.3333 0.5774 0.3362 ( 11832 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0417 -14.0417 -14.0416 -14.0416 -6.5401 -6.5401 -3.0182 -3.0182 -2.9339 -2.9339 -1.8774 -1.8774 -1.4706 -1.4706 -1.4268 -1.4268 -1.1186 -1.1186 0.3138 0.3138 3.5438 3.5438 3.5626 3.5626 4.0754 4.0754 5.1041 5.1041 5.4719 5.4719 5.7716 5.7716 6.0116 6.0116 6.0249 6.0249 9.0773 9.0773 9.0848 9.0848 10.2264 10.2264 10.2320 10.2320 k = 0.3333 0.5774 0.3538 ( 11829 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0414 -14.0414 -14.0413 -14.0413 -6.5343 -6.5343 -3.0247 -3.0247 -2.9375 -2.9375 -1.8843 -1.8843 -1.4796 -1.4796 -1.4232 -1.4232 -1.1104 -1.1104 0.2700 0.2700 3.5186 3.5186 3.5371 3.5371 4.1687 4.1687 5.1073 5.1073 5.4749 5.4749 5.7879 5.7879 6.0498 6.0498 6.0929 6.0929 9.0372 9.0372 9.0487 9.0487 10.2812 10.2812 10.2834 10.2834 k = 0.3333 0.5774 0.3715 ( 11850 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0412 -14.0412 -14.0411 -14.0411 -6.5287 -6.5287 -3.0307 -3.0307 -2.9410 -2.9410 -1.8906 -1.8906 -1.4883 -1.4883 -1.4198 -1.4198 -1.1026 -1.1026 0.2302 0.2302 3.4957 3.4957 3.5140 3.5140 4.2571 4.2571 5.1102 5.1102 5.4775 5.4775 5.7936 5.7936 6.0948 6.0948 6.1580 6.1580 8.9950 8.9950 9.0093 9.0093 10.3430 10.3430 10.3430 10.3430 k = 0.3333 0.5774 0.3892 ( 11874 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0409 -14.0409 -14.0409 -14.0409 -6.5236 -6.5236 -3.0362 -3.0362 -2.9442 -2.9442 -1.8962 -1.8962 -1.4965 -1.4965 -1.4167 -1.4167 -1.0954 -1.0954 0.1946 0.1946 3.4751 3.4751 3.4931 3.4931 4.3398 4.3398 5.1127 5.1127 5.4798 5.4798 5.7922 5.7922 6.1424 6.1424 6.2195 6.2195 8.9524 8.9524 8.9684 8.9684 10.4088 10.4088 10.4100 10.4100 k = 0.3333 0.5774 0.4069 ( 11856 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0407 -14.0407 -14.0407 -14.0407 -6.5189 -6.5189 -3.0413 -3.0413 -2.9472 -2.9472 -1.9012 -1.9012 -1.5042 -1.5042 -1.4139 -1.4139 -1.0889 -1.0889 0.1632 0.1632 3.4569 3.4569 3.4747 3.4747 4.4160 4.4160 5.1149 5.1149 5.4818 5.4818 5.7866 5.7866 6.1895 6.1895 6.2766 6.2766 8.9109 8.9109 8.9279 8.9279 10.4788 10.4788 10.4802 10.4802 k = 0.3333 0.5774 0.4246 ( 11856 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0406 -14.0406 -14.0405 -14.0405 -6.5147 -6.5147 -3.0457 -3.0457 -2.9499 -2.9499 -1.9055 -1.9055 -1.5111 -1.5111 -1.4115 -1.4115 -1.0831 -1.0831 0.1359 0.1359 3.4410 3.4410 3.4587 3.4587 4.4849 4.4849 5.1168 5.1168 5.4835 5.4835 5.7785 5.7785 6.2338 6.2338 6.3285 6.3285 8.8720 8.8720 8.8893 8.8893 10.5512 10.5512 10.5520 10.5520 k = 0.3333 0.5774 0.4423 ( 11856 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0404 -14.0404 -14.0403 -14.0403 -6.5111 -6.5111 -3.0496 -3.0496 -2.9522 -2.9522 -1.9092 -1.9092 -1.5171 -1.5171 -1.4093 -1.4093 -1.0781 -1.0781 0.1128 0.1128 3.4275 3.4275 3.4451 3.4451 4.5457 4.5457 5.1183 5.1183 5.4850 5.4850 5.7693 5.7693 6.2739 6.2739 6.3745 6.3745 8.8368 8.8368 8.8539 8.8539 10.6232 10.6233 10.6238 10.6238 k = 0.3333 0.5774 0.4600 ( 11862 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0403 -14.0403 -14.0402 -14.0402 -6.5080 -6.5080 -3.0528 -3.0528 -2.9542 -2.9542 -1.9123 -1.9123 -1.5222 -1.5222 -1.4076 -1.4076 -1.0739 -1.0739 0.0940 0.0940 3.4165 3.4165 3.4340 3.4340 4.5972 4.5972 5.1196 5.1196 5.4862 5.4862 5.7600 5.7600 6.3083 6.3083 6.4135 6.4135 8.8064 8.8064 8.8230 8.8230 10.6916 10.6916 10.6941 10.6941 k = 0.3333 0.5774 0.4777 ( 11874 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0402 -14.0402 -14.0401 -14.0401 -6.5056 -6.5056 -3.0553 -3.0553 -2.9558 -2.9558 -1.9147 -1.9147 -1.5262 -1.5262 -1.4062 -1.4062 -1.0706 -1.0706 0.0793 0.0793 3.4079 3.4079 3.4253 3.4253 4.6387 4.6387 5.1206 5.1206 5.4871 5.4871 5.7516 5.7516 6.3362 6.3362 6.4449 6.4449 8.7817 8.7817 8.7978 8.7978 10.7539 10.7539 10.7589 10.7589 k = 0.3333 0.5774 0.4954 ( 11865 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0401 -14.0401 -14.0400 -14.0400 -6.5039 -6.5039 -3.0571 -3.0571 -2.9569 -2.9569 -1.9164 -1.9164 -1.5291 -1.5291 -1.4052 -1.4052 -1.0683 -1.0683 0.0688 0.0688 3.4017 3.4017 3.4191 3.4191 4.6691 4.6691 5.1213 5.1213 5.4878 5.4878 5.7449 5.7449 6.3567 6.3567 6.4679 6.4679 8.7634 8.7634 8.7790 8.7790 10.8059 10.8059 10.8135 10.8135 k = 0.3333 0.5774 0.5131 ( 11859 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0401 -14.0401 -14.0400 -14.0400 -6.5028 -6.5028 -3.0582 -3.0582 -2.9576 -2.9576 -1.9174 -1.9174 -1.5309 -1.5309 -1.4046 -1.4046 -1.0669 -1.0669 0.0625 0.0625 3.3980 3.3980 3.4154 3.4154 4.6877 4.6877 5.1218 5.1218 5.4881 5.4881 5.7405 5.7405 6.3693 6.3693 6.4820 6.4820 8.7522 8.7522 8.7675 8.7675 10.8415 10.8415 10.8512 10.8512 k = 0.3333 0.5774 0.5308 ( 11868 PWs) bands (ev): -76.6346 -76.6346 -45.4689 -45.4689 -41.1164 -41.1164 -40.8666 -40.8666 -14.0400 -14.0400 -14.0400 -14.0400 -6.5025 -6.5025 -3.0586 -3.0586 -2.9578 -2.9578 -1.9177 -1.9177 -1.5315 -1.5315 -1.4044 -1.4044 -1.0664 -1.0664 0.0604 0.0604 3.3968 3.3968 3.4141 3.4141 4.6939 4.6939 5.1219 5.1219 5.4883 5.4883 5.7390 5.7390 6.3735 6.3735 6.4867 6.4867 8.7484 8.7484 8.7636 8.7636 10.8544 10.8544 10.8649 10.8649 Writing output data file Cs2PdC2.save init_run : 0.73s CPU 1.34s WALL ( 1 calls) electrons : 315.44s CPU 319.85s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.16s WALL ( 1 calls) potinit : 0.04s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 315.43s CPU 319.84s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.24s CPU 0.31s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.21s WALL ( 279 calls) cegterg : 290.19s CPU 292.47s WALL ( 549 calls) Called by sum_band: Called by *egterg: h_psi : 194.58s CPU 196.35s WALL ( 8498 calls) s_psi : 8.13s CPU 8.15s WALL ( 8498 calls) g_psi : 0.63s CPU 0.67s WALL ( 7670 calls) cdiaghg : 59.62s CPU 60.42s WALL ( 7949 calls) cegterg:over : 14.45s CPU 14.54s WALL ( 7670 calls) cegterg:upda : 16.50s CPU 16.35s WALL ( 7670 calls) cegterg:last : 7.46s CPU 7.46s WALL ( 1377 calls) cdiaghg:chol : 3.40s CPU 3.54s WALL ( 7949 calls) cdiaghg:inve : 2.34s CPU 2.33s WALL ( 7949 calls) cdiaghg:para : 3.75s CPU 3.81s WALL ( 15898 calls) Called by h_psi: h_psi:vloc : 166.42s CPU 168.11s WALL ( 8498 calls) h_psi:vnl : 27.52s CPU 27.62s WALL ( 8498 calls) add_vuspsi : 15.83s CPU 15.81s WALL ( 8498 calls) General routines calbec : 11.67s CPU 11.78s WALL ( 8498 calls) fft : 0.02s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 152.89s CPU 154.52s WALL ( 785344 calls) interpolate : 0.01s CPU 0.00s WALL ( 4 calls) davcio : 0.34s CPU 0.49s WALL ( 558 calls) Parallel routines fft_scatter : 45.49s CPU 46.14s WALL ( 785367 calls) PWSCF : 5m43.42s CPU 6m16.70s WALL This run was terminated on: 16:16:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=