Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:51 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: ./NiTe2.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 23 17 5 779 461 77 Max 24 18 6 788 481 81 Sum 859 613 187 28267 16949 2837 bravais-lattice index = 14 lattice parameter (alat) = 7.2962 a.u. unit-cell volume = 461.4841 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.296232 celldm(2)= 1.000000 celldm(3)= 1.371924 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 1.371924 ) 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 0.728903 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Te 6.00 127.60000 Te( 1.00) Ni 10.00 58.69340 Ni( 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= 359 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027855 k( 2) = ( 0.0106383 0.0061420 -0.0000000), wk = 0.0027855 k( 3) = ( 0.0212766 0.0122841 -0.0000000), wk = 0.0027855 k( 4) = ( 0.0319149 0.0184261 -0.0000000), wk = 0.0027855 k( 5) = ( 0.0425532 0.0245681 -0.0000000), wk = 0.0027855 k( 6) = ( 0.0531915 0.0307101 -0.0000000), wk = 0.0027855 k( 7) = ( 0.0638298 0.0368521 -0.0000000), wk = 0.0027855 k( 8) = ( 0.0744681 0.0429942 -0.0000000), wk = 0.0027855 k( 9) = ( 0.0851064 0.0491362 -0.0000000), wk = 0.0027855 k( 10) = ( 0.0957447 0.0552782 -0.0000000), wk = 0.0027855 k( 11) = ( 0.1063830 0.0614202 -0.0000000), wk = 0.0027855 k( 12) = ( 0.1170213 0.0675623 -0.0000000), wk = 0.0027855 k( 13) = ( 0.1276596 0.0737043 -0.0000000), wk = 0.0027855 k( 14) = ( 0.1382979 0.0798463 -0.0000000), wk = 0.0027855 k( 15) = ( 0.1489362 0.0859883 -0.0000000), wk = 0.0027855 k( 16) = ( 0.1595745 0.0921304 -0.0000000), wk = 0.0027855 k( 17) = ( 0.1702128 0.0982724 -0.0000000), wk = 0.0027855 k( 18) = ( 0.1808511 0.1044144 -0.0000000), wk = 0.0027855 k( 19) = ( 0.1914894 0.1105564 -0.0000000), wk = 0.0027855 k( 20) = ( 0.2021277 0.1166985 -0.0000000), wk = 0.0027855 k( 21) = ( 0.2127660 0.1228405 -0.0000000), wk = 0.0027855 k( 22) = ( 0.2234043 0.1289825 -0.0000000), wk = 0.0027855 k( 23) = ( 0.2340425 0.1351245 -0.0000000), wk = 0.0027855 k( 24) = ( 0.2446809 0.1412666 -0.0000000), wk = 0.0027855 k( 25) = ( 0.2553191 0.1474086 -0.0000000), wk = 0.0027855 k( 26) = ( 0.2659574 0.1535506 -0.0000000), wk = 0.0027855 k( 27) = ( 0.2765957 0.1596926 -0.0000000), wk = 0.0027855 k( 28) = ( 0.2872340 0.1658347 -0.0000000), wk = 0.0027855 k( 29) = ( 0.2978723 0.1719767 -0.0000000), wk = 0.0027855 k( 30) = ( 0.3085106 0.1781187 -0.0000000), wk = 0.0027855 k( 31) = ( 0.3191489 0.1842607 -0.0000000), wk = 0.0027855 k( 32) = ( 0.3297872 0.1904027 -0.0000000), wk = 0.0027855 k( 33) = ( 0.3404255 0.1965448 -0.0000000), wk = 0.0027855 k( 34) = ( 0.3510638 0.2026868 -0.0000000), wk = 0.0027855 k( 35) = ( 0.3617021 0.2088288 -0.0000000), wk = 0.0027855 k( 36) = ( 0.3723404 0.2149708 -0.0000000), wk = 0.0027855 k( 37) = ( 0.3829787 0.2211129 -0.0000000), wk = 0.0027855 k( 38) = ( 0.3936170 0.2272549 -0.0000000), wk = 0.0027855 k( 39) = ( 0.4042553 0.2333969 -0.0000000), wk = 0.0027855 k( 40) = ( 0.4148936 0.2395389 -0.0000000), wk = 0.0027855 k( 41) = ( 0.4255319 0.2456810 -0.0000000), wk = 0.0027855 k( 42) = ( 0.4361702 0.2518230 -0.0000000), wk = 0.0027855 k( 43) = ( 0.4468085 0.2579650 -0.0000000), wk = 0.0027855 k( 44) = ( 0.4574468 0.2641070 -0.0000000), wk = 0.0027855 k( 45) = ( 0.4680851 0.2702491 -0.0000000), wk = 0.0027855 k( 46) = ( 0.4787234 0.2763911 -0.0000000), wk = 0.0027855 k( 47) = ( 0.4893617 0.2825331 -0.0000000), wk = 0.0027855 k( 48) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027855 k( 49) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027855 k( 50) = ( 0.4940476 0.2989850 -0.0000000), wk = 0.0027855 k( 51) = ( 0.4880952 0.3092948 -0.0000000), wk = 0.0027855 k( 52) = ( 0.4821429 0.3196046 -0.0000000), wk = 0.0027855 k( 53) = ( 0.4761905 0.3299144 -0.0000000), wk = 0.0027855 k( 54) = ( 0.4702381 0.3402243 -0.0000000), wk = 0.0027855 k( 55) = ( 0.4642857 0.3505341 -0.0000000), wk = 0.0027855 k( 56) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0027855 k( 57) = ( 0.4523810 0.3711537 -0.0000000), wk = 0.0027855 k( 58) = ( 0.4464286 0.3814636 -0.0000000), wk = 0.0027855 k( 59) = ( 0.4404762 0.3917734 -0.0000000), wk = 0.0027855 k( 60) = ( 0.4345238 0.4020832 -0.0000000), wk = 0.0027855 k( 61) = ( 0.4285714 0.4123930 -0.0000000), wk = 0.0027855 k( 62) = ( 0.4226190 0.4227029 -0.0000000), wk = 0.0027855 k( 63) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0027855 k( 64) = ( 0.4107143 0.4433225 -0.0000000), wk = 0.0027855 k( 65) = ( 0.4047619 0.4536324 -0.0000000), wk = 0.0027855 k( 66) = ( 0.3988095 0.4639422 -0.0000000), wk = 0.0027855 k( 67) = ( 0.3928571 0.4742520 -0.0000000), wk = 0.0027855 k( 68) = ( 0.3869048 0.4845618 -0.0000000), wk = 0.0027855 k( 69) = ( 0.3809524 0.4948717 -0.0000000), wk = 0.0027855 k( 70) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0027855 k( 71) = ( 0.3690476 0.5154913 -0.0000000), wk = 0.0027855 k( 72) = ( 0.3630952 0.5258011 -0.0000000), wk = 0.0027855 k( 73) = ( 0.3571429 0.5361110 -0.0000000), wk = 0.0027855 k( 74) = ( 0.3511905 0.5464208 -0.0000000), wk = 0.0027855 k( 75) = ( 0.3452381 0.5567306 -0.0000000), wk = 0.0027855 k( 76) = ( 0.3392857 0.5670404 -0.0000000), wk = 0.0027855 k( 77) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027855 k( 78) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027855 k( 79) = ( 0.3272727 0.5668530 -0.0000000), wk = 0.0027855 k( 80) = ( 0.3212121 0.5563557 -0.0000000), wk = 0.0027855 k( 81) = ( 0.3151515 0.5458584 -0.0000000), wk = 0.0027855 k( 82) = ( 0.3090909 0.5353612 -0.0000000), wk = 0.0027855 k( 83) = ( 0.3030303 0.5248639 -0.0000000), wk = 0.0027855 k( 84) = ( 0.2969697 0.5143666 -0.0000000), wk = 0.0027855 k( 85) = ( 0.2909091 0.5038693 -0.0000000), wk = 0.0027855 k( 86) = ( 0.2848485 0.4933720 -0.0000000), wk = 0.0027855 k( 87) = ( 0.2787879 0.4828748 -0.0000000), wk = 0.0027855 k( 88) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0027855 k( 89) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0027855 k( 90) = ( 0.2606061 0.4513829 -0.0000000), wk = 0.0027855 k( 91) = ( 0.2545455 0.4408857 -0.0000000), wk = 0.0027855 k( 92) = ( 0.2484849 0.4303884 -0.0000000), wk = 0.0027855 k( 93) = ( 0.2424242 0.4198911 -0.0000000), wk = 0.0027855 k( 94) = ( 0.2363636 0.4093938 -0.0000000), wk = 0.0027855 k( 95) = ( 0.2303030 0.3988965 -0.0000000), wk = 0.0027855 k( 96) = ( 0.2242424 0.3883993 -0.0000000), wk = 0.0027855 k( 97) = ( 0.2181818 0.3779020 -0.0000000), wk = 0.0027855 k( 98) = ( 0.2121212 0.3674047 -0.0000000), wk = 0.0027855 k( 99) = ( 0.2060606 0.3569074 -0.0000000), wk = 0.0027855 k( 100) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0027855 k( 101) = ( 0.1939394 0.3359129 -0.0000000), wk = 0.0027855 k( 102) = ( 0.1878788 0.3254156 -0.0000000), wk = 0.0027855 k( 103) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0027855 k( 104) = ( 0.1757576 0.3044211 -0.0000000), wk = 0.0027855 k( 105) = ( 0.1696970 0.2939238 -0.0000000), wk = 0.0027855 k( 106) = ( 0.1636364 0.2834265 -0.0000000), wk = 0.0027855 k( 107) = ( 0.1575758 0.2729292 -0.0000000), wk = 0.0027855 k( 108) = ( 0.1515151 0.2624319 -0.0000000), wk = 0.0027855 k( 109) = ( 0.1454545 0.2519347 -0.0000000), wk = 0.0027855 k( 110) = ( 0.1393939 0.2414374 -0.0000000), wk = 0.0027855 k( 111) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0027855 k( 112) = ( 0.1272727 0.2204428 -0.0000000), wk = 0.0027855 k( 113) = ( 0.1212121 0.2099456 -0.0000000), wk = 0.0027855 k( 114) = ( 0.1151515 0.1994483 -0.0000000), wk = 0.0027855 k( 115) = ( 0.1090909 0.1889510 -0.0000000), wk = 0.0027855 k( 116) = ( 0.1030303 0.1784537 -0.0000000), wk = 0.0027855 k( 117) = ( 0.0969697 0.1679564 -0.0000000), wk = 0.0027855 k( 118) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0027855 k( 119) = ( 0.0848485 0.1469619 -0.0000000), wk = 0.0027855 k( 120) = ( 0.0787879 0.1364646 -0.0000000), wk = 0.0027855 k( 121) = ( 0.0727273 0.1259673 -0.0000000), wk = 0.0027855 k( 122) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0027855 k( 123) = ( 0.0606061 0.1049728 -0.0000000), wk = 0.0027855 k( 124) = ( 0.0545455 0.0944755 -0.0000000), wk = 0.0027855 k( 125) = ( 0.0484849 0.0839782 -0.0000000), wk = 0.0027855 k( 126) = ( 0.0424242 0.0734809 -0.0000000), wk = 0.0027855 k( 127) = ( 0.0363636 0.0629837 -0.0000000), wk = 0.0027855 k( 128) = ( 0.0303030 0.0524864 -0.0000000), wk = 0.0027855 k( 129) = ( 0.0242424 0.0419891 -0.0000000), wk = 0.0027855 k( 130) = ( 0.0181818 0.0314918 -0.0000000), wk = 0.0027855 k( 131) = ( 0.0121212 0.0209946 -0.0000000), wk = 0.0027855 k( 132) = ( 0.0060606 0.0104973 -0.0000000), wk = 0.0027855 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027855 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027855 k( 135) = ( 0.0000000 0.0000000 0.0121484), wk = 0.0027855 k( 136) = ( 0.0000000 0.0000000 0.0242968), wk = 0.0027855 k( 137) = ( 0.0000000 0.0000000 0.0364452), wk = 0.0027855 k( 138) = ( 0.0000000 0.0000000 0.0485935), wk = 0.0027855 k( 139) = ( 0.0000000 0.0000000 0.0607419), wk = 0.0027855 k( 140) = ( 0.0000000 0.0000000 0.0728903), wk = 0.0027855 k( 141) = ( 0.0000000 0.0000000 0.0850387), wk = 0.0027855 k( 142) = ( 0.0000000 0.0000000 0.0971871), wk = 0.0027855 k( 143) = ( 0.0000000 0.0000000 0.1093355), wk = 0.0027855 k( 144) = ( 0.0000000 0.0000000 0.1214839), wk = 0.0027855 k( 145) = ( 0.0000000 0.0000000 0.1336322), wk = 0.0027855 k( 146) = ( 0.0000000 0.0000000 0.1457806), wk = 0.0027855 k( 147) = ( 0.0000000 0.0000000 0.1579290), wk = 0.0027855 k( 148) = ( 0.0000000 0.0000000 0.1700774), wk = 0.0027855 k( 149) = ( 0.0000000 0.0000000 0.1822258), wk = 0.0027855 k( 150) = ( 0.0000000 0.0000000 0.1943742), wk = 0.0027855 k( 151) = ( 0.0000000 0.0000000 0.2065226), wk = 0.0027855 k( 152) = ( 0.0000000 0.0000000 0.2186709), wk = 0.0027855 k( 153) = ( 0.0000000 0.0000000 0.2308193), wk = 0.0027855 k( 154) = ( 0.0000000 0.0000000 0.2429677), wk = 0.0027855 k( 155) = ( 0.0000000 0.0000000 0.2551161), wk = 0.0027855 k( 156) = ( 0.0000000 0.0000000 0.2672645), wk = 0.0027855 k( 157) = ( 0.0000000 0.0000000 0.2794129), wk = 0.0027855 k( 158) = ( 0.0000000 0.0000000 0.2915613), wk = 0.0027855 k( 159) = ( 0.0000000 0.0000000 0.3037096), wk = 0.0027855 k( 160) = ( 0.0000000 0.0000000 0.3158580), wk = 0.0027855 k( 161) = ( 0.0000000 0.0000000 0.3280064), wk = 0.0027855 k( 162) = ( 0.0000000 0.0000000 0.3401548), wk = 0.0027855 k( 163) = ( 0.0000000 0.0000000 0.3523032), wk = 0.0027855 k( 164) = ( 0.0000000 0.0000000 0.3644516), wk = 0.0027855 k( 165) = ( 0.0000000 0.0000000 0.3644516), wk = 0.0027855 k( 166) = ( 0.0106383 0.0061420 0.3644516), wk = 0.0027855 k( 167) = ( 0.0212766 0.0122841 0.3644516), wk = 0.0027855 k( 168) = ( 0.0319149 0.0184261 0.3644516), wk = 0.0027855 k( 169) = ( 0.0425532 0.0245681 0.3644516), wk = 0.0027855 k( 170) = ( 0.0531915 0.0307101 0.3644516), wk = 0.0027855 k( 171) = ( 0.0638298 0.0368521 0.3644516), wk = 0.0027855 k( 172) = ( 0.0744681 0.0429942 0.3644516), wk = 0.0027855 k( 173) = ( 0.0851064 0.0491362 0.3644516), wk = 0.0027855 k( 174) = ( 0.0957447 0.0552782 0.3644516), wk = 0.0027855 k( 175) = ( 0.1063830 0.0614202 0.3644516), wk = 0.0027855 k( 176) = ( 0.1170213 0.0675623 0.3644516), wk = 0.0027855 k( 177) = ( 0.1276596 0.0737043 0.3644516), wk = 0.0027855 k( 178) = ( 0.1382979 0.0798463 0.3644516), wk = 0.0027855 k( 179) = ( 0.1489362 0.0859883 0.3644516), wk = 0.0027855 k( 180) = ( 0.1595745 0.0921304 0.3644516), wk = 0.0027855 k( 181) = ( 0.1702128 0.0982724 0.3644516), wk = 0.0027855 k( 182) = ( 0.1808511 0.1044144 0.3644516), wk = 0.0027855 k( 183) = ( 0.1914894 0.1105564 0.3644516), wk = 0.0027855 k( 184) = ( 0.2021277 0.1166985 0.3644516), wk = 0.0027855 k( 185) = ( 0.2127660 0.1228405 0.3644516), wk = 0.0027855 k( 186) = ( 0.2234043 0.1289825 0.3644516), wk = 0.0027855 k( 187) = ( 0.2340425 0.1351245 0.3644516), wk = 0.0027855 k( 188) = ( 0.2446809 0.1412666 0.3644516), wk = 0.0027855 k( 189) = ( 0.2553191 0.1474086 0.3644516), wk = 0.0027855 k( 190) = ( 0.2659574 0.1535506 0.3644516), wk = 0.0027855 k( 191) = ( 0.2765957 0.1596926 0.3644516), wk = 0.0027855 k( 192) = ( 0.2872340 0.1658347 0.3644516), wk = 0.0027855 k( 193) = ( 0.2978723 0.1719767 0.3644516), wk = 0.0027855 k( 194) = ( 0.3085106 0.1781187 0.3644516), wk = 0.0027855 k( 195) = ( 0.3191489 0.1842607 0.3644516), wk = 0.0027855 k( 196) = ( 0.3297872 0.1904027 0.3644516), wk = 0.0027855 k( 197) = ( 0.3404255 0.1965448 0.3644516), wk = 0.0027855 k( 198) = ( 0.3510638 0.2026868 0.3644516), wk = 0.0027855 k( 199) = ( 0.3617021 0.2088288 0.3644516), wk = 0.0027855 k( 200) = ( 0.3723404 0.2149708 0.3644516), wk = 0.0027855 k( 201) = ( 0.3829787 0.2211129 0.3644516), wk = 0.0027855 k( 202) = ( 0.3936170 0.2272549 0.3644516), wk = 0.0027855 k( 203) = ( 0.4042553 0.2333969 0.3644516), wk = 0.0027855 k( 204) = ( 0.4148936 0.2395389 0.3644516), wk = 0.0027855 k( 205) = ( 0.4255319 0.2456810 0.3644516), wk = 0.0027855 k( 206) = ( 0.4361702 0.2518230 0.3644516), wk = 0.0027855 k( 207) = ( 0.4468085 0.2579650 0.3644516), wk = 0.0027855 k( 208) = ( 0.4574468 0.2641070 0.3644516), wk = 0.0027855 k( 209) = ( 0.4680851 0.2702491 0.3644516), wk = 0.0027855 k( 210) = ( 0.4787234 0.2763911 0.3644516), wk = 0.0027855 k( 211) = ( 0.4893617 0.2825331 0.3644516), wk = 0.0027855 k( 212) = ( 0.5000000 0.2886751 0.3644516), wk = 0.0027855 k( 213) = ( 0.5000000 0.2886751 0.3644516), wk = 0.0027855 k( 214) = ( 0.4940476 0.2989850 0.3644516), wk = 0.0027855 k( 215) = ( 0.4880952 0.3092948 0.3644516), wk = 0.0027855 k( 216) = ( 0.4821429 0.3196046 0.3644516), wk = 0.0027855 k( 217) = ( 0.4761905 0.3299144 0.3644516), wk = 0.0027855 k( 218) = ( 0.4702381 0.3402243 0.3644516), wk = 0.0027855 k( 219) = ( 0.4642857 0.3505341 0.3644516), wk = 0.0027855 k( 220) = ( 0.4583333 0.3608439 0.3644516), wk = 0.0027855 k( 221) = ( 0.4523810 0.3711537 0.3644516), wk = 0.0027855 k( 222) = ( 0.4464286 0.3814636 0.3644516), wk = 0.0027855 k( 223) = ( 0.4404762 0.3917734 0.3644516), wk = 0.0027855 k( 224) = ( 0.4345238 0.4020832 0.3644516), wk = 0.0027855 k( 225) = ( 0.4285714 0.4123930 0.3644516), wk = 0.0027855 k( 226) = ( 0.4226190 0.4227029 0.3644516), wk = 0.0027855 k( 227) = ( 0.4166667 0.4330127 0.3644516), wk = 0.0027855 k( 228) = ( 0.4107143 0.4433225 0.3644516), wk = 0.0027855 k( 229) = ( 0.4047619 0.4536324 0.3644516), wk = 0.0027855 k( 230) = ( 0.3988095 0.4639422 0.3644516), wk = 0.0027855 k( 231) = ( 0.3928571 0.4742520 0.3644516), wk = 0.0027855 k( 232) = ( 0.3869048 0.4845618 0.3644516), wk = 0.0027855 k( 233) = ( 0.3809524 0.4948717 0.3644516), wk = 0.0027855 k( 234) = ( 0.3750000 0.5051815 0.3644516), wk = 0.0027855 k( 235) = ( 0.3690476 0.5154913 0.3644516), wk = 0.0027855 k( 236) = ( 0.3630952 0.5258011 0.3644516), wk = 0.0027855 k( 237) = ( 0.3571429 0.5361110 0.3644516), wk = 0.0027855 k( 238) = ( 0.3511905 0.5464208 0.3644516), wk = 0.0027855 k( 239) = ( 0.3452381 0.5567306 0.3644516), wk = 0.0027855 k( 240) = ( 0.3392857 0.5670404 0.3644516), wk = 0.0027855 k( 241) = ( 0.3333333 0.5773503 0.3644516), wk = 0.0027855 k( 242) = ( 0.3333333 0.5773503 0.3644516), wk = 0.0027855 k( 243) = ( 0.3272727 0.5668530 0.3644516), wk = 0.0027855 k( 244) = ( 0.3212121 0.5563557 0.3644516), wk = 0.0027855 k( 245) = ( 0.3151515 0.5458584 0.3644516), wk = 0.0027855 k( 246) = ( 0.3090909 0.5353612 0.3644516), wk = 0.0027855 k( 247) = ( 0.3030303 0.5248639 0.3644516), wk = 0.0027855 k( 248) = ( 0.2969697 0.5143666 0.3644516), wk = 0.0027855 k( 249) = ( 0.2909091 0.5038693 0.3644516), wk = 0.0027855 k( 250) = ( 0.2848485 0.4933720 0.3644516), wk = 0.0027855 k( 251) = ( 0.2787879 0.4828748 0.3644516), wk = 0.0027855 k( 252) = ( 0.2727273 0.4723775 0.3644516), wk = 0.0027855 k( 253) = ( 0.2666667 0.4618802 0.3644516), wk = 0.0027855 k( 254) = ( 0.2606061 0.4513829 0.3644516), wk = 0.0027855 k( 255) = ( 0.2545455 0.4408857 0.3644516), wk = 0.0027855 k( 256) = ( 0.2484849 0.4303884 0.3644516), wk = 0.0027855 k( 257) = ( 0.2424242 0.4198911 0.3644516), wk = 0.0027855 k( 258) = ( 0.2363636 0.4093938 0.3644516), wk = 0.0027855 k( 259) = ( 0.2303030 0.3988965 0.3644516), wk = 0.0027855 k( 260) = ( 0.2242424 0.3883993 0.3644516), wk = 0.0027855 k( 261) = ( 0.2181818 0.3779020 0.3644516), wk = 0.0027855 k( 262) = ( 0.2121212 0.3674047 0.3644516), wk = 0.0027855 k( 263) = ( 0.2060606 0.3569074 0.3644516), wk = 0.0027855 k( 264) = ( 0.2000000 0.3464102 0.3644516), wk = 0.0027855 k( 265) = ( 0.1939394 0.3359129 0.3644516), wk = 0.0027855 k( 266) = ( 0.1878788 0.3254156 0.3644516), wk = 0.0027855 k( 267) = ( 0.1818182 0.3149183 0.3644516), wk = 0.0027855 k( 268) = ( 0.1757576 0.3044211 0.3644516), wk = 0.0027855 k( 269) = ( 0.1696970 0.2939238 0.3644516), wk = 0.0027855 k( 270) = ( 0.1636364 0.2834265 0.3644516), wk = 0.0027855 k( 271) = ( 0.1575758 0.2729292 0.3644516), wk = 0.0027855 k( 272) = ( 0.1515151 0.2624319 0.3644516), wk = 0.0027855 k( 273) = ( 0.1454545 0.2519347 0.3644516), wk = 0.0027855 k( 274) = ( 0.1393939 0.2414374 0.3644516), wk = 0.0027855 k( 275) = ( 0.1333333 0.2309401 0.3644516), wk = 0.0027855 k( 276) = ( 0.1272727 0.2204428 0.3644516), wk = 0.0027855 k( 277) = ( 0.1212121 0.2099456 0.3644516), wk = 0.0027855 k( 278) = ( 0.1151515 0.1994483 0.3644516), wk = 0.0027855 k( 279) = ( 0.1090909 0.1889510 0.3644516), wk = 0.0027855 k( 280) = ( 0.1030303 0.1784537 0.3644516), wk = 0.0027855 k( 281) = ( 0.0969697 0.1679564 0.3644516), wk = 0.0027855 k( 282) = ( 0.0909091 0.1574592 0.3644516), wk = 0.0027855 k( 283) = ( 0.0848485 0.1469619 0.3644516), wk = 0.0027855 k( 284) = ( 0.0787879 0.1364646 0.3644516), wk = 0.0027855 k( 285) = ( 0.0727273 0.1259673 0.3644516), wk = 0.0027855 k( 286) = ( 0.0666667 0.1154701 0.3644516), wk = 0.0027855 k( 287) = ( 0.0606061 0.1049728 0.3644516), wk = 0.0027855 k( 288) = ( 0.0545455 0.0944755 0.3644516), wk = 0.0027855 k( 289) = ( 0.0484849 0.0839782 0.3644516), wk = 0.0027855 k( 290) = ( 0.0424242 0.0734809 0.3644516), wk = 0.0027855 k( 291) = ( 0.0363636 0.0629837 0.3644516), wk = 0.0027855 k( 292) = ( 0.0303030 0.0524864 0.3644516), wk = 0.0027855 k( 293) = ( 0.0242424 0.0419891 0.3644516), wk = 0.0027855 k( 294) = ( 0.0181818 0.0314918 0.3644516), wk = 0.0027855 k( 295) = ( 0.0121212 0.0209946 0.3644516), wk = 0.0027855 k( 296) = ( 0.0060606 0.0104973 0.3644516), wk = 0.0027855 k( 297) = ( 0.0000000 0.0000000 0.3644516), wk = 0.0027855 k( 298) = ( 0.5000000 0.2886751 0.3644516), wk = 0.0027855 k( 299) = ( 0.5000000 0.2886751 0.3523032), wk = 0.0027855 k( 300) = ( 0.5000000 0.2886751 0.3401548), wk = 0.0027855 k( 301) = ( 0.5000000 0.2886751 0.3280064), wk = 0.0027855 k( 302) = ( 0.5000000 0.2886751 0.3158580), wk = 0.0027855 k( 303) = ( 0.5000000 0.2886751 0.3037096), wk = 0.0027855 k( 304) = ( 0.5000000 0.2886751 0.2915613), wk = 0.0027855 k( 305) = ( 0.5000000 0.2886751 0.2794129), wk = 0.0027855 k( 306) = ( 0.5000000 0.2886751 0.2672645), wk = 0.0027855 k( 307) = ( 0.5000000 0.2886751 0.2551161), wk = 0.0027855 k( 308) = ( 0.5000000 0.2886751 0.2429677), wk = 0.0027855 k( 309) = ( 0.5000000 0.2886751 0.2308193), wk = 0.0027855 k( 310) = ( 0.5000000 0.2886751 0.2186709), wk = 0.0027855 k( 311) = ( 0.5000000 0.2886751 0.2065226), wk = 0.0027855 k( 312) = ( 0.5000000 0.2886751 0.1943742), wk = 0.0027855 k( 313) = ( 0.5000000 0.2886751 0.1822258), wk = 0.0027855 k( 314) = ( 0.5000000 0.2886751 0.1700774), wk = 0.0027855 k( 315) = ( 0.5000000 0.2886751 0.1579290), wk = 0.0027855 k( 316) = ( 0.5000000 0.2886751 0.1457806), wk = 0.0027855 k( 317) = ( 0.5000000 0.2886751 0.1336322), wk = 0.0027855 k( 318) = ( 0.5000000 0.2886751 0.1214839), wk = 0.0027855 k( 319) = ( 0.5000000 0.2886751 0.1093355), wk = 0.0027855 k( 320) = ( 0.5000000 0.2886751 0.0971871), wk = 0.0027855 k( 321) = ( 0.5000000 0.2886751 0.0850387), wk = 0.0027855 k( 322) = ( 0.5000000 0.2886751 0.0728903), wk = 0.0027855 k( 323) = ( 0.5000000 0.2886751 0.0607419), wk = 0.0027855 k( 324) = ( 0.5000000 0.2886751 0.0485935), wk = 0.0027855 k( 325) = ( 0.5000000 0.2886751 0.0364452), wk = 0.0027855 k( 326) = ( 0.5000000 0.2886751 0.0242968), wk = 0.0027855 k( 327) = ( 0.5000000 0.2886751 0.0121484), wk = 0.0027855 k( 328) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027855 k( 329) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027855 k( 330) = ( 0.3333333 0.5773503 0.0121484), wk = 0.0027855 k( 331) = ( 0.3333333 0.5773503 0.0242968), wk = 0.0027855 k( 332) = ( 0.3333333 0.5773503 0.0364452), wk = 0.0027855 k( 333) = ( 0.3333333 0.5773503 0.0485935), wk = 0.0027855 k( 334) = ( 0.3333333 0.5773503 0.0607419), wk = 0.0027855 k( 335) = ( 0.3333333 0.5773503 0.0728903), wk = 0.0027855 k( 336) = ( 0.3333333 0.5773503 0.0850387), wk = 0.0027855 k( 337) = ( 0.3333333 0.5773503 0.0971871), wk = 0.0027855 k( 338) = ( 0.3333333 0.5773503 0.1093355), wk = 0.0027855 k( 339) = ( 0.3333333 0.5773503 0.1214839), wk = 0.0027855 k( 340) = ( 0.3333333 0.5773503 0.1336322), wk = 0.0027855 k( 341) = ( 0.3333333 0.5773503 0.1457806), wk = 0.0027855 k( 342) = ( 0.3333333 0.5773503 0.1579290), wk = 0.0027855 k( 343) = ( 0.3333333 0.5773503 0.1700774), wk = 0.0027855 k( 344) = ( 0.3333333 0.5773503 0.1822258), wk = 0.0027855 k( 345) = ( 0.3333333 0.5773503 0.1943742), wk = 0.0027855 k( 346) = ( 0.3333333 0.5773503 0.2065226), wk = 0.0027855 k( 347) = ( 0.3333333 0.5773503 0.2186709), wk = 0.0027855 k( 348) = ( 0.3333333 0.5773503 0.2308193), wk = 0.0027855 k( 349) = ( 0.3333333 0.5773503 0.2429677), wk = 0.0027855 k( 350) = ( 0.3333333 0.5773503 0.2551161), wk = 0.0027855 k( 351) = ( 0.3333333 0.5773503 0.2672645), wk = 0.0027855 k( 352) = ( 0.3333333 0.5773503 0.2794129), wk = 0.0027855 k( 353) = ( 0.3333333 0.5773503 0.2915613), wk = 0.0027855 k( 354) = ( 0.3333333 0.5773503 0.3037096), wk = 0.0027855 k( 355) = ( 0.3333333 0.5773503 0.3158580), wk = 0.0027855 k( 356) = ( 0.3333333 0.5773503 0.3280064), wk = 0.0027855 k( 357) = ( 0.3333333 0.5773503 0.3401548), wk = 0.0027855 k( 358) = ( 0.3333333 0.5773503 0.3523032), wk = 0.0027855 k( 359) = ( 0.3333333 0.5773503 0.3644516), wk = 0.0027855 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027855 k( 2) = ( 0.0106383 -0.0000000 0.0000000), wk = 0.0027855 k( 3) = ( 0.0212766 -0.0000000 0.0000000), wk = 0.0027855 k( 4) = ( 0.0319149 0.0000000 0.0000000), wk = 0.0027855 k( 5) = ( 0.0425532 -0.0000000 0.0000000), wk = 0.0027855 k( 6) = ( 0.0531915 0.0000000 0.0000000), wk = 0.0027855 k( 7) = ( 0.0638298 0.0000000 0.0000000), wk = 0.0027855 k( 8) = ( 0.0744681 -0.0000000 0.0000000), wk = 0.0027855 k( 9) = ( 0.0851064 -0.0000000 0.0000000), wk = 0.0027855 k( 10) = ( 0.0957447 0.0000000 0.0000000), wk = 0.0027855 k( 11) = ( 0.1063830 0.0000000 0.0000000), wk = 0.0027855 k( 12) = ( 0.1170213 -0.0000000 0.0000000), wk = 0.0027855 k( 13) = ( 0.1276596 0.0000000 0.0000000), wk = 0.0027855 k( 14) = ( 0.1382979 0.0000000 0.0000000), wk = 0.0027855 k( 15) = ( 0.1489362 -0.0000000 0.0000000), wk = 0.0027855 k( 16) = ( 0.1595745 0.0000000 0.0000000), wk = 0.0027855 k( 17) = ( 0.1702128 -0.0000000 0.0000000), wk = 0.0027855 k( 18) = ( 0.1808511 -0.0000000 0.0000000), wk = 0.0027855 k( 19) = ( 0.1914894 0.0000000 0.0000000), wk = 0.0027855 k( 20) = ( 0.2021277 -0.0000000 0.0000000), wk = 0.0027855 k( 21) = ( 0.2127660 0.0000000 0.0000000), wk = 0.0027855 k( 22) = ( 0.2234043 0.0000000 0.0000000), wk = 0.0027855 k( 23) = ( 0.2340425 0.0000000 0.0000000), wk = 0.0027855 k( 24) = ( 0.2446809 -0.0000000 0.0000000), wk = 0.0027855 k( 25) = ( 0.2553191 0.0000000 0.0000000), wk = 0.0027855 k( 26) = ( 0.2659574 0.0000000 0.0000000), wk = 0.0027855 k( 27) = ( 0.2765957 0.0000000 0.0000000), wk = 0.0027855 k( 28) = ( 0.2872340 0.0000000 0.0000000), wk = 0.0027855 k( 29) = ( 0.2978723 -0.0000000 0.0000000), wk = 0.0027855 k( 30) = ( 0.3085106 0.0000000 0.0000000), wk = 0.0027855 k( 31) = ( 0.3191489 0.0000000 0.0000000), wk = 0.0027855 k( 32) = ( 0.3297872 -0.0000000 0.0000000), wk = 0.0027855 k( 33) = ( 0.3404255 0.0000000 0.0000000), wk = 0.0027855 k( 34) = ( 0.3510638 -0.0000000 0.0000000), wk = 0.0027855 k( 35) = ( 0.3617021 -0.0000000 0.0000000), wk = 0.0027855 k( 36) = ( 0.3723404 -0.0000000 0.0000000), wk = 0.0027855 k( 37) = ( 0.3829787 0.0000000 0.0000000), wk = 0.0027855 k( 38) = ( 0.3936170 0.0000000 0.0000000), wk = 0.0027855 k( 39) = ( 0.4042553 -0.0000000 0.0000000), wk = 0.0027855 k( 40) = ( 0.4148936 0.0000000 0.0000000), wk = 0.0027855 k( 41) = ( 0.4255319 -0.0000000 0.0000000), wk = 0.0027855 k( 42) = ( 0.4361702 0.0000000 0.0000000), wk = 0.0027855 k( 43) = ( 0.4468085 -0.0000000 0.0000000), wk = 0.0027855 k( 44) = ( 0.4574468 -0.0000000 0.0000000), wk = 0.0027855 k( 45) = ( 0.4680851 0.0000000 0.0000000), wk = 0.0027855 k( 46) = ( 0.4787234 -0.0000000 0.0000000), wk = 0.0027855 k( 47) = ( 0.4893617 -0.0000000 0.0000000), wk = 0.0027855 k( 48) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0027855 k( 49) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0027855 k( 50) = ( 0.4940476 0.0119048 0.0000000), wk = 0.0027855 k( 51) = ( 0.4880952 0.0238095 0.0000000), wk = 0.0027855 k( 52) = ( 0.4821429 0.0357143 0.0000000), wk = 0.0027855 k( 53) = ( 0.4761905 0.0476191 0.0000000), wk = 0.0027855 k( 54) = ( 0.4702381 0.0595238 0.0000000), wk = 0.0027855 k( 55) = ( 0.4642857 0.0714286 0.0000000), wk = 0.0027855 k( 56) = ( 0.4583333 0.0833333 0.0000000), wk = 0.0027855 k( 57) = ( 0.4523810 0.0952381 0.0000000), wk = 0.0027855 k( 58) = ( 0.4464286 0.1071429 0.0000000), wk = 0.0027855 k( 59) = ( 0.4404762 0.1190476 0.0000000), wk = 0.0027855 k( 60) = ( 0.4345238 0.1309524 0.0000000), wk = 0.0027855 k( 61) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0027855 k( 62) = ( 0.4226190 0.1547619 -0.0000000), wk = 0.0027855 k( 63) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0027855 k( 64) = ( 0.4107143 0.1785714 0.0000000), wk = 0.0027855 k( 65) = ( 0.4047619 0.1904762 0.0000000), wk = 0.0027855 k( 66) = ( 0.3988095 0.2023810 0.0000000), wk = 0.0027855 k( 67) = ( 0.3928571 0.2142857 0.0000000), wk = 0.0027855 k( 68) = ( 0.3869048 0.2261905 0.0000000), wk = 0.0027855 k( 69) = ( 0.3809524 0.2380952 0.0000000), wk = 0.0027855 k( 70) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0027855 k( 71) = ( 0.3690476 0.2619048 -0.0000000), wk = 0.0027855 k( 72) = ( 0.3630952 0.2738095 0.0000000), wk = 0.0027855 k( 73) = ( 0.3571429 0.2857143 -0.0000000), wk = 0.0027855 k( 74) = ( 0.3511905 0.2976190 0.0000000), wk = 0.0027855 k( 75) = ( 0.3452381 0.3095238 0.0000000), wk = 0.0027855 k( 76) = ( 0.3392857 0.3214286 0.0000000), wk = 0.0027855 k( 77) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027855 k( 78) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027855 k( 79) = ( 0.3272727 0.3272727 0.0000000), wk = 0.0027855 k( 80) = ( 0.3212121 0.3212121 0.0000000), wk = 0.0027855 k( 81) = ( 0.3151515 0.3151515 0.0000000), wk = 0.0027855 k( 82) = ( 0.3090909 0.3090909 0.0000000), wk = 0.0027855 k( 83) = ( 0.3030303 0.3030303 0.0000000), wk = 0.0027855 k( 84) = ( 0.2969697 0.2969697 0.0000000), wk = 0.0027855 k( 85) = ( 0.2909091 0.2909091 -0.0000000), wk = 0.0027855 k( 86) = ( 0.2848485 0.2848485 0.0000000), wk = 0.0027855 k( 87) = ( 0.2787879 0.2787879 -0.0000000), wk = 0.0027855 k( 88) = ( 0.2727273 0.2727273 -0.0000000), wk = 0.0027855 k( 89) = ( 0.2666667 0.2666667 -0.0000000), wk = 0.0027855 k( 90) = ( 0.2606061 0.2606061 0.0000000), wk = 0.0027855 k( 91) = ( 0.2545455 0.2545455 0.0000000), wk = 0.0027855 k( 92) = ( 0.2484849 0.2484849 -0.0000000), wk = 0.0027855 k( 93) = ( 0.2424242 0.2424242 0.0000000), wk = 0.0027855 k( 94) = ( 0.2363636 0.2363636 0.0000000), wk = 0.0027855 k( 95) = ( 0.2303030 0.2303030 0.0000000), wk = 0.0027855 k( 96) = ( 0.2242424 0.2242424 -0.0000000), wk = 0.0027855 k( 97) = ( 0.2181818 0.2181818 -0.0000000), wk = 0.0027855 k( 98) = ( 0.2121212 0.2121212 0.0000000), wk = 0.0027855 k( 99) = ( 0.2060606 0.2060606 0.0000000), wk = 0.0027855 k( 100) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0027855 k( 101) = ( 0.1939394 0.1939394 0.0000000), wk = 0.0027855 k( 102) = ( 0.1878788 0.1878788 -0.0000000), wk = 0.0027855 k( 103) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0027855 k( 104) = ( 0.1757576 0.1757576 0.0000000), wk = 0.0027855 k( 105) = ( 0.1696970 0.1696970 0.0000000), wk = 0.0027855 k( 106) = ( 0.1636364 0.1636364 -0.0000000), wk = 0.0027855 k( 107) = ( 0.1575758 0.1575758 0.0000000), wk = 0.0027855 k( 108) = ( 0.1515151 0.1515151 0.0000000), wk = 0.0027855 k( 109) = ( 0.1454545 0.1454545 0.0000000), wk = 0.0027855 k( 110) = ( 0.1393939 0.1393939 -0.0000000), wk = 0.0027855 k( 111) = ( 0.1333333 0.1333333 -0.0000000), wk = 0.0027855 k( 112) = ( 0.1272727 0.1272727 0.0000000), wk = 0.0027855 k( 113) = ( 0.1212121 0.1212121 0.0000000), wk = 0.0027855 k( 114) = ( 0.1151515 0.1151515 0.0000000), wk = 0.0027855 k( 115) = ( 0.1090909 0.1090909 -0.0000000), wk = 0.0027855 k( 116) = ( 0.1030303 0.1030303 0.0000000), wk = 0.0027855 k( 117) = ( 0.0969697 0.0969697 0.0000000), wk = 0.0027855 k( 118) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0027855 k( 119) = ( 0.0848485 0.0848485 0.0000000), wk = 0.0027855 k( 120) = ( 0.0787879 0.0787879 0.0000000), wk = 0.0027855 k( 121) = ( 0.0727273 0.0727273 0.0000000), wk = 0.0027855 k( 122) = ( 0.0666667 0.0666667 0.0000000), wk = 0.0027855 k( 123) = ( 0.0606061 0.0606061 0.0000000), wk = 0.0027855 k( 124) = ( 0.0545455 0.0545455 0.0000000), wk = 0.0027855 k( 125) = ( 0.0484849 0.0484849 0.0000000), wk = 0.0027855 k( 126) = ( 0.0424242 0.0424242 0.0000000), wk = 0.0027855 k( 127) = ( 0.0363636 0.0363636 0.0000000), wk = 0.0027855 k( 128) = ( 0.0303030 0.0303030 0.0000000), wk = 0.0027855 k( 129) = ( 0.0242424 0.0242424 0.0000000), wk = 0.0027855 k( 130) = ( 0.0181818 0.0181818 0.0000000), wk = 0.0027855 k( 131) = ( 0.0121212 0.0121212 0.0000000), wk = 0.0027855 k( 132) = ( 0.0060606 0.0060606 -0.0000000), wk = 0.0027855 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027855 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027855 k( 135) = ( 0.0000000 0.0000000 0.0166667), wk = 0.0027855 k( 136) = ( 0.0000000 0.0000000 0.0333333), wk = 0.0027855 k( 137) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0027855 k( 138) = ( 0.0000000 0.0000000 0.0666667), wk = 0.0027855 k( 139) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0027855 k( 140) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0027855 k( 141) = ( 0.0000000 0.0000000 0.1166667), wk = 0.0027855 k( 142) = ( 0.0000000 0.0000000 0.1333333), wk = 0.0027855 k( 143) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0027855 k( 144) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0027855 k( 145) = ( 0.0000000 0.0000000 0.1833333), wk = 0.0027855 k( 146) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0027855 k( 147) = ( 0.0000000 0.0000000 0.2166667), wk = 0.0027855 k( 148) = ( 0.0000000 0.0000000 0.2333333), wk = 0.0027855 k( 149) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0027855 k( 150) = ( 0.0000000 0.0000000 0.2666667), wk = 0.0027855 k( 151) = ( 0.0000000 0.0000000 0.2833333), wk = 0.0027855 k( 152) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0027855 k( 153) = ( 0.0000000 0.0000000 0.3166667), wk = 0.0027855 k( 154) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027855 k( 155) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0027855 k( 156) = ( 0.0000000 0.0000000 0.3666667), wk = 0.0027855 k( 157) = ( 0.0000000 0.0000000 0.3833333), wk = 0.0027855 k( 158) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0027855 k( 159) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0027855 k( 160) = ( 0.0000000 0.0000000 0.4333333), wk = 0.0027855 k( 161) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0027855 k( 162) = ( 0.0000000 0.0000000 0.4666667), wk = 0.0027855 k( 163) = ( 0.0000000 0.0000000 0.4833333), wk = 0.0027855 k( 164) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027855 k( 165) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027855 k( 166) = ( 0.0106383 -0.0000000 0.5000000), wk = 0.0027855 k( 167) = ( 0.0212766 -0.0000000 0.5000000), wk = 0.0027855 k( 168) = ( 0.0319149 0.0000000 0.5000000), wk = 0.0027855 k( 169) = ( 0.0425532 -0.0000000 0.5000000), wk = 0.0027855 k( 170) = ( 0.0531915 0.0000000 0.5000000), wk = 0.0027855 k( 171) = ( 0.0638298 0.0000000 0.5000000), wk = 0.0027855 k( 172) = ( 0.0744681 -0.0000000 0.5000000), wk = 0.0027855 k( 173) = ( 0.0851064 -0.0000000 0.5000000), wk = 0.0027855 k( 174) = ( 0.0957447 0.0000000 0.5000000), wk = 0.0027855 k( 175) = ( 0.1063830 0.0000000 0.5000000), wk = 0.0027855 k( 176) = ( 0.1170213 -0.0000000 0.5000000), wk = 0.0027855 k( 177) = ( 0.1276596 0.0000000 0.5000000), wk = 0.0027855 k( 178) = ( 0.1382979 0.0000000 0.5000000), wk = 0.0027855 k( 179) = ( 0.1489362 -0.0000000 0.5000000), wk = 0.0027855 k( 180) = ( 0.1595745 0.0000000 0.5000000), wk = 0.0027855 k( 181) = ( 0.1702128 -0.0000000 0.5000000), wk = 0.0027855 k( 182) = ( 0.1808511 -0.0000000 0.5000000), wk = 0.0027855 k( 183) = ( 0.1914894 0.0000000 0.5000000), wk = 0.0027855 k( 184) = ( 0.2021277 -0.0000000 0.5000000), wk = 0.0027855 k( 185) = ( 0.2127660 0.0000000 0.5000000), wk = 0.0027855 k( 186) = ( 0.2234043 0.0000000 0.5000000), wk = 0.0027855 k( 187) = ( 0.2340425 0.0000000 0.5000000), wk = 0.0027855 k( 188) = ( 0.2446809 -0.0000000 0.5000000), wk = 0.0027855 k( 189) = ( 0.2553191 0.0000000 0.5000000), wk = 0.0027855 k( 190) = ( 0.2659574 0.0000000 0.5000000), wk = 0.0027855 k( 191) = ( 0.2765957 0.0000000 0.5000000), wk = 0.0027855 k( 192) = ( 0.2872340 0.0000000 0.5000000), wk = 0.0027855 k( 193) = ( 0.2978723 -0.0000000 0.5000000), wk = 0.0027855 k( 194) = ( 0.3085106 0.0000000 0.5000000), wk = 0.0027855 k( 195) = ( 0.3191489 0.0000000 0.5000000), wk = 0.0027855 k( 196) = ( 0.3297872 -0.0000000 0.5000000), wk = 0.0027855 k( 197) = ( 0.3404255 0.0000000 0.5000000), wk = 0.0027855 k( 198) = ( 0.3510638 -0.0000000 0.5000000), wk = 0.0027855 k( 199) = ( 0.3617021 -0.0000000 0.5000000), wk = 0.0027855 k( 200) = ( 0.3723404 -0.0000000 0.5000000), wk = 0.0027855 k( 201) = ( 0.3829787 0.0000000 0.5000000), wk = 0.0027855 k( 202) = ( 0.3936170 0.0000000 0.5000000), wk = 0.0027855 k( 203) = ( 0.4042553 -0.0000000 0.5000000), wk = 0.0027855 k( 204) = ( 0.4148936 0.0000000 0.5000000), wk = 0.0027855 k( 205) = ( 0.4255319 -0.0000000 0.5000000), wk = 0.0027855 k( 206) = ( 0.4361702 0.0000000 0.5000000), wk = 0.0027855 k( 207) = ( 0.4468085 -0.0000000 0.5000000), wk = 0.0027855 k( 208) = ( 0.4574468 -0.0000000 0.5000000), wk = 0.0027855 k( 209) = ( 0.4680851 0.0000000 0.5000000), wk = 0.0027855 k( 210) = ( 0.4787234 -0.0000000 0.5000000), wk = 0.0027855 k( 211) = ( 0.4893617 -0.0000000 0.5000000), wk = 0.0027855 k( 212) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027855 k( 213) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027855 k( 214) = ( 0.4940476 0.0119048 0.5000000), wk = 0.0027855 k( 215) = ( 0.4880952 0.0238095 0.5000000), wk = 0.0027855 k( 216) = ( 0.4821429 0.0357143 0.5000000), wk = 0.0027855 k( 217) = ( 0.4761905 0.0476191 0.5000000), wk = 0.0027855 k( 218) = ( 0.4702381 0.0595238 0.5000000), wk = 0.0027855 k( 219) = ( 0.4642857 0.0714286 0.5000000), wk = 0.0027855 k( 220) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0027855 k( 221) = ( 0.4523810 0.0952381 0.5000000), wk = 0.0027855 k( 222) = ( 0.4464286 0.1071429 0.5000000), wk = 0.0027855 k( 223) = ( 0.4404762 0.1190476 0.5000000), wk = 0.0027855 k( 224) = ( 0.4345238 0.1309524 0.5000000), wk = 0.0027855 k( 225) = ( 0.4285714 0.1428571 0.5000000), wk = 0.0027855 k( 226) = ( 0.4226190 0.1547619 0.5000000), wk = 0.0027855 k( 227) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0027855 k( 228) = ( 0.4107143 0.1785714 0.5000000), wk = 0.0027855 k( 229) = ( 0.4047619 0.1904762 0.5000000), wk = 0.0027855 k( 230) = ( 0.3988095 0.2023810 0.5000000), wk = 0.0027855 k( 231) = ( 0.3928571 0.2142857 0.5000000), wk = 0.0027855 k( 232) = ( 0.3869048 0.2261905 0.5000000), wk = 0.0027855 k( 233) = ( 0.3809524 0.2380952 0.5000000), wk = 0.0027855 k( 234) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0027855 k( 235) = ( 0.3690476 0.2619048 0.5000000), wk = 0.0027855 k( 236) = ( 0.3630952 0.2738095 0.5000000), wk = 0.0027855 k( 237) = ( 0.3571429 0.2857143 0.5000000), wk = 0.0027855 k( 238) = ( 0.3511905 0.2976190 0.5000000), wk = 0.0027855 k( 239) = ( 0.3452381 0.3095238 0.5000000), wk = 0.0027855 k( 240) = ( 0.3392857 0.3214286 0.5000000), wk = 0.0027855 k( 241) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027855 k( 242) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027855 k( 243) = ( 0.3272727 0.3272727 0.5000000), wk = 0.0027855 k( 244) = ( 0.3212121 0.3212121 0.5000000), wk = 0.0027855 k( 245) = ( 0.3151515 0.3151515 0.5000000), wk = 0.0027855 k( 246) = ( 0.3090909 0.3090909 0.5000000), wk = 0.0027855 k( 247) = ( 0.3030303 0.3030303 0.5000000), wk = 0.0027855 k( 248) = ( 0.2969697 0.2969697 0.5000000), wk = 0.0027855 k( 249) = ( 0.2909091 0.2909091 0.5000000), wk = 0.0027855 k( 250) = ( 0.2848485 0.2848485 0.5000000), wk = 0.0027855 k( 251) = ( 0.2787879 0.2787879 0.5000000), wk = 0.0027855 k( 252) = ( 0.2727273 0.2727273 0.5000000), wk = 0.0027855 k( 253) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0027855 k( 254) = ( 0.2606061 0.2606061 0.5000000), wk = 0.0027855 k( 255) = ( 0.2545455 0.2545455 0.5000000), wk = 0.0027855 k( 256) = ( 0.2484849 0.2484849 0.5000000), wk = 0.0027855 k( 257) = ( 0.2424242 0.2424242 0.5000000), wk = 0.0027855 k( 258) = ( 0.2363636 0.2363636 0.5000000), wk = 0.0027855 k( 259) = ( 0.2303030 0.2303030 0.5000000), wk = 0.0027855 k( 260) = ( 0.2242424 0.2242424 0.5000000), wk = 0.0027855 k( 261) = ( 0.2181818 0.2181818 0.5000000), wk = 0.0027855 k( 262) = ( 0.2121212 0.2121212 0.5000000), wk = 0.0027855 k( 263) = ( 0.2060606 0.2060606 0.5000000), wk = 0.0027855 k( 264) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0027855 k( 265) = ( 0.1939394 0.1939394 0.5000000), wk = 0.0027855 k( 266) = ( 0.1878788 0.1878788 0.5000000), wk = 0.0027855 k( 267) = ( 0.1818182 0.1818182 0.5000000), wk = 0.0027855 k( 268) = ( 0.1757576 0.1757576 0.5000000), wk = 0.0027855 k( 269) = ( 0.1696970 0.1696970 0.5000000), wk = 0.0027855 k( 270) = ( 0.1636364 0.1636364 0.5000000), wk = 0.0027855 k( 271) = ( 0.1575758 0.1575758 0.5000000), wk = 0.0027855 k( 272) = ( 0.1515151 0.1515151 0.5000000), wk = 0.0027855 k( 273) = ( 0.1454545 0.1454545 0.5000000), wk = 0.0027855 k( 274) = ( 0.1393939 0.1393939 0.5000000), wk = 0.0027855 k( 275) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0027855 k( 276) = ( 0.1272727 0.1272727 0.5000000), wk = 0.0027855 k( 277) = ( 0.1212121 0.1212121 0.5000000), wk = 0.0027855 k( 278) = ( 0.1151515 0.1151515 0.5000000), wk = 0.0027855 k( 279) = ( 0.1090909 0.1090909 0.5000000), wk = 0.0027855 k( 280) = ( 0.1030303 0.1030303 0.5000000), wk = 0.0027855 k( 281) = ( 0.0969697 0.0969697 0.5000000), wk = 0.0027855 k( 282) = ( 0.0909091 0.0909091 0.5000000), wk = 0.0027855 k( 283) = ( 0.0848485 0.0848485 0.5000000), wk = 0.0027855 k( 284) = ( 0.0787879 0.0787879 0.5000000), wk = 0.0027855 k( 285) = ( 0.0727273 0.0727273 0.5000000), wk = 0.0027855 k( 286) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0027855 k( 287) = ( 0.0606061 0.0606061 0.5000000), wk = 0.0027855 k( 288) = ( 0.0545455 0.0545455 0.5000000), wk = 0.0027855 k( 289) = ( 0.0484849 0.0484849 0.5000000), wk = 0.0027855 k( 290) = ( 0.0424242 0.0424242 0.5000000), wk = 0.0027855 k( 291) = ( 0.0363636 0.0363636 0.5000000), wk = 0.0027855 k( 292) = ( 0.0303030 0.0303030 0.5000000), wk = 0.0027855 k( 293) = ( 0.0242424 0.0242424 0.5000000), wk = 0.0027855 k( 294) = ( 0.0181818 0.0181818 0.5000000), wk = 0.0027855 k( 295) = ( 0.0121212 0.0121212 0.5000000), wk = 0.0027855 k( 296) = ( 0.0060606 0.0060606 0.5000000), wk = 0.0027855 k( 297) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027855 k( 298) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027855 k( 299) = ( 0.5000000 0.0000000 0.4833333), wk = 0.0027855 k( 300) = ( 0.5000000 0.0000000 0.4666667), wk = 0.0027855 k( 301) = ( 0.5000000 0.0000000 0.4500000), wk = 0.0027855 k( 302) = ( 0.5000000 0.0000000 0.4333333), wk = 0.0027855 k( 303) = ( 0.5000000 0.0000000 0.4166667), wk = 0.0027855 k( 304) = ( 0.5000000 0.0000000 0.4000000), wk = 0.0027855 k( 305) = ( 0.5000000 0.0000000 0.3833333), wk = 0.0027855 k( 306) = ( 0.5000000 0.0000000 0.3666667), wk = 0.0027855 k( 307) = ( 0.5000000 0.0000000 0.3500000), wk = 0.0027855 k( 308) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0027855 k( 309) = ( 0.5000000 0.0000000 0.3166667), wk = 0.0027855 k( 310) = ( 0.5000000 0.0000000 0.3000000), wk = 0.0027855 k( 311) = ( 0.5000000 0.0000000 0.2833333), wk = 0.0027855 k( 312) = ( 0.5000000 0.0000000 0.2666667), wk = 0.0027855 k( 313) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0027855 k( 314) = ( 0.5000000 0.0000000 0.2333333), wk = 0.0027855 k( 315) = ( 0.5000000 0.0000000 0.2166667), wk = 0.0027855 k( 316) = ( 0.5000000 0.0000000 0.2000000), wk = 0.0027855 k( 317) = ( 0.5000000 0.0000000 0.1833333), wk = 0.0027855 k( 318) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0027855 k( 319) = ( 0.5000000 0.0000000 0.1500000), wk = 0.0027855 k( 320) = ( 0.5000000 0.0000000 0.1333333), wk = 0.0027855 k( 321) = ( 0.5000000 0.0000000 0.1166667), wk = 0.0027855 k( 322) = ( 0.5000000 0.0000000 0.1000000), wk = 0.0027855 k( 323) = ( 0.5000000 0.0000000 0.0833333), wk = 0.0027855 k( 324) = ( 0.5000000 0.0000000 0.0666667), wk = 0.0027855 k( 325) = ( 0.5000000 0.0000000 0.0500000), wk = 0.0027855 k( 326) = ( 0.5000000 0.0000000 0.0333333), wk = 0.0027855 k( 327) = ( 0.5000000 0.0000000 0.0166667), wk = 0.0027855 k( 328) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0027855 k( 329) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027855 k( 330) = ( 0.3333333 0.3333333 0.0166667), wk = 0.0027855 k( 331) = ( 0.3333333 0.3333333 0.0333333), wk = 0.0027855 k( 332) = ( 0.3333333 0.3333333 0.0500000), wk = 0.0027855 k( 333) = ( 0.3333333 0.3333333 0.0666667), wk = 0.0027855 k( 334) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0027855 k( 335) = ( 0.3333333 0.3333333 0.1000000), wk = 0.0027855 k( 336) = ( 0.3333333 0.3333333 0.1166667), wk = 0.0027855 k( 337) = ( 0.3333333 0.3333333 0.1333333), wk = 0.0027855 k( 338) = ( 0.3333333 0.3333333 0.1500000), wk = 0.0027855 k( 339) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0027855 k( 340) = ( 0.3333333 0.3333333 0.1833333), wk = 0.0027855 k( 341) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0027855 k( 342) = ( 0.3333333 0.3333333 0.2166667), wk = 0.0027855 k( 343) = ( 0.3333333 0.3333333 0.2333333), wk = 0.0027855 k( 344) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0027855 k( 345) = ( 0.3333333 0.3333333 0.2666667), wk = 0.0027855 k( 346) = ( 0.3333333 0.3333333 0.2833333), wk = 0.0027855 k( 347) = ( 0.3333333 0.3333333 0.3000000), wk = 0.0027855 k( 348) = ( 0.3333333 0.3333333 0.3166667), wk = 0.0027855 k( 349) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027855 k( 350) = ( 0.3333333 0.3333333 0.3500000), wk = 0.0027855 k( 351) = ( 0.3333333 0.3333333 0.3666667), wk = 0.0027855 k( 352) = ( 0.3333333 0.3333333 0.3833333), wk = 0.0027855 k( 353) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0027855 k( 354) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0027855 k( 355) = ( 0.3333333 0.3333333 0.4333333), wk = 0.0027855 k( 356) = ( 0.3333333 0.3333333 0.4500000), wk = 0.0027855 k( 357) = ( 0.3333333 0.3333333 0.4666667), wk = 0.0027855 k( 358) = ( 0.3333333 0.3333333 0.4833333), wk = 0.0027855 k( 359) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027855 Dense grid: 28267 G-vectors FFT dimensions: ( 36, 36, 50) Smooth grid: 16949 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 132, 30) NL pseudopotentials 0.10 Mb ( 66, 102) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 788) G-vector shells 0.00 Mb ( 406) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 132, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.09 Mb ( 102, 2, 30) The potential is recalculated from file : ./NiTe2.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.4 secs Computing kpt #: 4 total cpu time spent up to now is 2.6 secs Computing kpt #: 5 total cpu time spent up to now is 2.7 secs Computing kpt #: 6 total cpu time spent up to now is 2.9 secs Computing kpt #: 7 total cpu time spent up to now is 3.1 secs Computing kpt #: 8 total cpu time spent up to now is 3.2 secs Computing kpt #: 9 total cpu time spent up to now is 3.4 secs Computing kpt #: 10 total cpu time spent up to now is 3.6 secs Computing kpt #: 11 total cpu time spent up to now is 3.7 secs Computing kpt #: 12 total cpu time spent up to now is 3.9 secs Computing kpt #: 13 total cpu time spent up to now is 4.0 secs Computing kpt #: 14 total cpu time spent up to now is 4.2 secs Computing kpt #: 15 total cpu time spent up to now is 4.3 secs Computing kpt #: 16 total cpu time spent up to now is 4.5 secs Computing kpt #: 17 total cpu time spent up to now is 4.6 secs Computing kpt #: 18 total cpu time spent up to now is 4.8 secs Computing kpt #: 19 total cpu time spent up to now is 5.0 secs Computing kpt #: 20 total cpu time spent up to now is 5.2 secs Computing kpt #: 21 total cpu time spent up to now is 5.3 secs Computing kpt #: 22 total cpu time spent up to now is 5.5 secs Computing kpt #: 23 total cpu time spent up to now is 5.7 secs Computing kpt #: 24 total cpu time spent up to now is 5.9 secs Computing kpt #: 25 total cpu time spent up to now is 6.1 secs Computing kpt #: 26 total cpu time spent up to now is 6.3 secs Computing kpt #: 27 total cpu time spent up to now is 6.5 secs Computing kpt #: 28 total cpu time spent up to now is 6.7 secs Computing kpt #: 29 total cpu time spent up to now is 6.9 secs Computing kpt #: 30 total cpu time spent up to now is 7.1 secs Computing kpt #: 31 total cpu time spent up to now is 7.3 secs Computing kpt #: 32 total cpu time spent up to now is 7.5 secs Computing kpt #: 33 total cpu time spent up to now is 7.7 secs Computing kpt #: 34 total cpu time spent up to now is 7.9 secs Computing kpt #: 35 total cpu time spent up to now is 8.1 secs Computing kpt #: 36 total cpu time spent up to now is 8.3 secs Computing kpt #: 37 total cpu time spent up to now is 8.5 secs Computing kpt #: 38 total cpu time spent up to now is 8.7 secs Computing kpt #: 39 total cpu time spent up to now is 8.8 secs Computing kpt #: 40 total cpu time spent up to now is 9.0 secs Computing kpt #: 41 total cpu time spent up to now is 9.1 secs Computing kpt #: 42 total cpu time spent up to now is 9.3 secs Computing kpt #: 43 total cpu time spent up to now is 9.4 secs Computing kpt #: 44 total cpu time spent up to now is 9.6 secs Computing kpt #: 45 total cpu time spent up to now is 9.7 secs Computing kpt #: 46 total cpu time spent up to now is 9.9 secs Computing kpt #: 47 total cpu time spent up to now is 10.0 secs Computing kpt #: 48 total cpu time spent up to now is 10.2 secs Computing kpt #: 49 total cpu time spent up to now is 10.4 secs Computing kpt #: 50 total cpu time spent up to now is 10.5 secs Computing kpt #: 51 total cpu time spent up to now is 10.7 secs Computing kpt #: 52 total cpu time spent up to now is 10.9 secs Computing kpt #: 53 total cpu time spent up to now is 11.0 secs Computing kpt #: 54 total cpu time spent up to now is 11.2 secs Computing kpt #: 55 total cpu time spent up to now is 11.3 secs Computing kpt #: 56 total cpu time spent up to now is 11.5 secs Computing kpt #: 57 total cpu time spent up to now is 11.6 secs Computing kpt #: 58 total cpu time spent up to now is 11.7 secs Computing kpt #: 59 total cpu time spent up to now is 11.9 secs Computing kpt #: 60 total cpu time spent up to now is 12.0 secs Computing kpt #: 61 total cpu time spent up to now is 12.1 secs Computing kpt #: 62 total cpu time spent up to now is 12.3 secs Computing kpt #: 63 total cpu time spent up to now is 12.4 secs Computing kpt #: 64 total cpu time spent up to now is 12.5 secs Computing kpt #: 65 total cpu time spent up to now is 12.7 secs Computing kpt #: 66 total cpu time spent up to now is 12.8 secs Computing kpt #: 67 total cpu time spent up to now is 12.9 secs Computing kpt #: 68 total cpu time spent up to now is 13.1 secs Computing kpt #: 69 total cpu time spent up to now is 13.2 secs Computing kpt #: 70 total cpu time spent up to now is 13.3 secs Computing kpt #: 71 total cpu time spent up to now is 13.5 secs Computing kpt #: 72 total cpu time spent up to now is 13.6 secs Computing kpt #: 73 total cpu time spent up to now is 13.7 secs Computing kpt #: 74 total cpu time spent up to now is 13.9 secs Computing kpt #: 75 total cpu time spent up to now is 14.0 secs Computing kpt #: 76 total cpu time spent up to now is 14.2 secs Computing kpt #: 77 total cpu time spent up to now is 14.3 secs Computing kpt #: 78 total cpu time spent up to now is 14.5 secs Computing kpt #: 79 total cpu time spent up to now is 14.7 secs Computing kpt #: 80 total cpu time spent up to now is 14.8 secs Computing kpt #: 81 total cpu time spent up to now is 15.0 secs Computing kpt #: 82 total cpu time spent up to now is 15.1 secs Computing kpt #: 83 total cpu time spent up to now is 15.3 secs Computing kpt #: 84 total cpu time spent up to now is 15.4 secs Computing kpt #: 85 total cpu time spent up to now is 15.6 secs Computing kpt #: 86 total cpu time spent up to now is 15.7 secs Computing kpt #: 87 total cpu time spent up to now is 15.9 secs Computing kpt #: 88 total cpu time spent up to now is 16.0 secs Computing kpt #: 89 total cpu time spent up to now is 16.2 secs Computing kpt #: 90 total cpu time spent up to now is 16.3 secs Computing kpt #: 91 total cpu time spent up to now is 16.5 secs Computing kpt #: 92 total cpu time spent up to now is 16.6 secs Computing kpt #: 93 total cpu time spent up to now is 16.8 secs Computing kpt #: 94 total cpu time spent up to now is 17.0 secs Computing kpt #: 95 total cpu time spent up to now is 17.1 secs Computing kpt #: 96 total cpu time spent up to now is 17.3 secs Computing kpt #: 97 total cpu time spent up to now is 17.4 secs Computing kpt #: 98 total cpu time spent up to now is 17.6 secs Computing kpt #: 99 total cpu time spent up to now is 17.8 secs Computing kpt #: 100 total cpu time spent up to now is 17.9 secs Computing kpt #: 101 total cpu time spent up to now is 18.1 secs Computing kpt #: 102 total cpu time spent up to now is 18.2 secs Computing kpt #: 103 total cpu time spent up to now is 18.4 secs Computing kpt #: 104 total cpu time spent up to now is 18.5 secs Computing kpt #: 105 total cpu time spent up to now is 18.7 secs Computing kpt #: 106 total cpu time spent up to now is 18.8 secs Computing kpt #: 107 total cpu time spent up to now is 19.0 secs Computing kpt #: 108 total cpu time spent up to now is 19.1 secs Computing kpt #: 109 total cpu time spent up to now is 19.3 secs Computing kpt #: 110 total cpu time spent up to now is 19.4 secs Computing kpt #: 111 total cpu time spent up to now is 19.6 secs Computing kpt #: 112 total cpu time spent up to now is 19.7 secs Computing kpt #: 113 total cpu time spent up to now is 19.8 secs Computing kpt #: 114 total cpu time spent up to now is 20.0 secs Computing kpt #: 115 total cpu time spent up to now is 20.1 secs Computing kpt #: 116 total cpu time spent up to now is 20.3 secs Computing kpt #: 117 total cpu time spent up to now is 20.4 secs Computing kpt #: 118 total cpu time spent up to now is 20.6 secs Computing kpt #: 119 total cpu time spent up to now is 20.7 secs Computing kpt #: 120 total cpu time spent up to now is 20.9 secs Computing kpt #: 121 total cpu time spent up to now is 21.0 secs Computing kpt #: 122 total cpu time spent up to now is 21.2 secs Computing kpt #: 123 total cpu time spent up to now is 21.3 secs Computing kpt #: 124 total cpu time spent up to now is 21.5 secs Computing kpt #: 125 total cpu time spent up to now is 21.6 secs Computing kpt #: 126 total cpu time spent up to now is 21.8 secs Computing kpt #: 127 total cpu time spent up to now is 22.0 secs Computing kpt #: 128 total cpu time spent up to now is 22.1 secs Computing kpt #: 129 total cpu time spent up to now is 22.3 secs Computing kpt #: 130 total cpu time spent up to now is 22.4 secs Computing kpt #: 131 total cpu time spent up to now is 22.6 secs Computing kpt #: 132 total cpu time spent up to now is 22.7 secs Computing kpt #: 133 total cpu time spent up to now is 22.9 secs Computing kpt #: 134 total cpu time spent up to now is 23.0 secs Computing kpt #: 135 total cpu time spent up to now is 23.2 secs Computing kpt #: 136 total cpu time spent up to now is 23.3 secs Computing kpt #: 137 total cpu time spent up to now is 23.4 secs Computing kpt #: 138 total cpu time spent up to now is 23.6 secs Computing kpt #: 139 total cpu time spent up to now is 23.7 secs Computing kpt #: 140 total cpu time spent up to now is 23.9 secs Computing kpt #: 141 total cpu time spent up to now is 24.0 secs Computing kpt #: 142 total cpu time spent up to now is 24.2 secs Computing kpt #: 143 total cpu time spent up to now is 24.4 secs Computing kpt #: 144 total cpu time spent up to now is 24.5 secs Computing kpt #: 145 total cpu time spent up to now is 24.7 secs Computing kpt #: 146 total cpu time spent up to now is 24.9 secs Computing kpt #: 147 total cpu time spent up to now is 25.1 secs Computing kpt #: 148 total cpu time spent up to now is 25.2 secs Computing kpt #: 149 total cpu time spent up to now is 25.4 secs Computing kpt #: 150 total cpu time spent up to now is 25.6 secs Computing kpt #: 151 total cpu time spent up to now is 25.8 secs Computing kpt #: 152 total cpu time spent up to now is 25.9 secs Computing kpt #: 153 total cpu time spent up to now is 26.1 secs Computing kpt #: 154 total cpu time spent up to now is 26.3 secs Computing kpt #: 155 total cpu time spent up to now is 26.5 secs Computing kpt #: 156 total cpu time spent up to now is 26.6 secs Computing kpt #: 157 total cpu time spent up to now is 26.8 secs Computing kpt #: 158 total cpu time spent up to now is 27.0 secs Computing kpt #: 159 total cpu time spent up to now is 27.2 secs Computing kpt #: 160 total cpu time spent up to now is 27.4 secs Computing kpt #: 161 total cpu time spent up to now is 27.6 secs Computing kpt #: 162 total cpu time spent up to now is 27.8 secs Computing kpt #: 163 total cpu time spent up to now is 28.0 secs Computing kpt #: 164 total cpu time spent up to now is 28.2 secs Computing kpt #: 165 total cpu time spent up to now is 28.4 secs Computing kpt #: 166 total cpu time spent up to now is 28.6 secs Computing kpt #: 167 total cpu time spent up to now is 28.8 secs Computing kpt #: 168 total cpu time spent up to now is 29.0 secs Computing kpt #: 169 total cpu time spent up to now is 29.2 secs Computing kpt #: 170 total cpu time spent up to now is 29.3 secs Computing kpt #: 171 total cpu time spent up to now is 29.5 secs Computing kpt #: 172 total cpu time spent up to now is 29.7 secs Computing kpt #: 173 total cpu time spent up to now is 29.9 secs Computing kpt #: 174 total cpu time spent up to now is 30.0 secs Computing kpt #: 175 total cpu time spent up to now is 30.2 secs Computing kpt #: 176 total cpu time spent up to now is 30.4 secs Computing kpt #: 177 total cpu time spent up to now is 30.6 secs Computing kpt #: 178 total cpu time spent up to now is 30.7 secs Computing kpt #: 179 total cpu time spent up to now is 30.9 secs Computing kpt #: 180 total cpu time spent up to now is 31.1 secs Computing kpt #: 181 total cpu time spent up to now is 31.3 secs Computing kpt #: 182 total cpu time spent up to now is 31.4 secs Computing kpt #: 183 total cpu time spent up to now is 31.6 secs Computing kpt #: 184 total cpu time spent up to now is 31.7 secs Computing kpt #: 185 total cpu time spent up to now is 31.9 secs Computing kpt #: 186 total cpu time spent up to now is 32.0 secs Computing kpt #: 187 total cpu time spent up to now is 32.2 secs Computing kpt #: 188 total cpu time spent up to now is 32.3 secs Computing kpt #: 189 total cpu time spent up to now is 32.5 secs Computing kpt #: 190 total cpu time spent up to now is 32.6 secs Computing kpt #: 191 total cpu time spent up to now is 32.7 secs Computing kpt #: 192 total cpu time spent up to now is 32.9 secs Computing kpt #: 193 total cpu time spent up to now is 33.0 secs Computing kpt #: 194 total cpu time spent up to now is 33.2 secs Computing kpt #: 195 total cpu time spent up to now is 33.3 secs Computing kpt #: 196 total cpu time spent up to now is 33.5 secs Computing kpt #: 197 total cpu time spent up to now is 33.6 secs Computing kpt #: 198 total cpu time spent up to now is 33.7 secs Computing kpt #: 199 total cpu time spent up to now is 33.9 secs Computing kpt #: 200 total cpu time spent up to now is 34.0 secs Computing kpt #: 201 total cpu time spent up to now is 34.2 secs Computing kpt #: 202 total cpu time spent up to now is 34.3 secs Computing kpt #: 203 total cpu time spent up to now is 34.4 secs Computing kpt #: 204 total cpu time spent up to now is 34.6 secs Computing kpt #: 205 total cpu time spent up to now is 34.7 secs Computing kpt #: 206 total cpu time spent up to now is 34.9 secs Computing kpt #: 207 total cpu time spent up to now is 35.0 secs Computing kpt #: 208 total cpu time spent up to now is 35.2 secs Computing kpt #: 209 total cpu time spent up to now is 35.3 secs Computing kpt #: 210 total cpu time spent up to now is 35.5 secs Computing kpt #: 211 total cpu time spent up to now is 35.6 secs Computing kpt #: 212 total cpu time spent up to now is 35.8 secs Computing kpt #: 213 total cpu time spent up to now is 35.9 secs Computing kpt #: 214 total cpu time spent up to now is 36.0 secs Computing kpt #: 215 total cpu time spent up to now is 36.2 secs Computing kpt #: 216 total cpu time spent up to now is 36.3 secs Computing kpt #: 217 total cpu time spent up to now is 36.5 secs Computing kpt #: 218 total cpu time spent up to now is 36.6 secs Computing kpt #: 219 total cpu time spent up to now is 36.8 secs Computing kpt #: 220 total cpu time spent up to now is 37.0 secs Computing kpt #: 221 total cpu time spent up to now is 37.2 secs Computing kpt #: 222 total cpu time spent up to now is 37.3 secs Computing kpt #: 223 total cpu time spent up to now is 37.5 secs Computing kpt #: 224 total cpu time spent up to now is 37.7 secs Computing kpt #: 225 total cpu time spent up to now is 37.8 secs Computing kpt #: 226 total cpu time spent up to now is 38.0 secs Computing kpt #: 227 total cpu time spent up to now is 38.2 secs Computing kpt #: 228 total cpu time spent up to now is 38.3 secs Computing kpt #: 229 total cpu time spent up to now is 38.5 secs Computing kpt #: 230 total cpu time spent up to now is 38.7 secs Computing kpt #: 231 total cpu time spent up to now is 38.9 secs Computing kpt #: 232 total cpu time spent up to now is 39.1 secs Computing kpt #: 233 total cpu time spent up to now is 39.3 secs Computing kpt #: 234 total cpu time spent up to now is 39.5 secs Computing kpt #: 235 total cpu time spent up to now is 39.7 secs Computing kpt #: 236 total cpu time spent up to now is 39.9 secs Computing kpt #: 237 total cpu time spent up to now is 40.1 secs Computing kpt #: 238 total cpu time spent up to now is 40.3 secs Computing kpt #: 239 total cpu time spent up to now is 40.5 secs Computing kpt #: 240 total cpu time spent up to now is 40.7 secs Computing kpt #: 241 total cpu time spent up to now is 40.9 secs Computing kpt #: 242 total cpu time spent up to now is 41.1 secs Computing kpt #: 243 total cpu time spent up to now is 41.3 secs Computing kpt #: 244 total cpu time spent up to now is 41.5 secs Computing kpt #: 245 total cpu time spent up to now is 41.7 secs Computing kpt #: 246 total cpu time spent up to now is 41.9 secs Computing kpt #: 247 total cpu time spent up to now is 42.1 secs Computing kpt #: 248 total cpu time spent up to now is 42.3 secs Computing kpt #: 249 total cpu time spent up to now is 42.4 secs Computing kpt #: 250 total cpu time spent up to now is 42.6 secs Computing kpt #: 251 total cpu time spent up to now is 42.8 secs Computing kpt #: 252 total cpu time spent up to now is 43.0 secs Computing kpt #: 253 total cpu time spent up to now is 43.1 secs Computing kpt #: 254 total cpu time spent up to now is 43.3 secs Computing kpt #: 255 total cpu time spent up to now is 43.5 secs Computing kpt #: 256 total cpu time spent up to now is 43.6 secs Computing kpt #: 257 total cpu time spent up to now is 43.8 secs Computing kpt #: 258 total cpu time spent up to now is 44.0 secs Computing kpt #: 259 total cpu time spent up to now is 44.1 secs Computing kpt #: 260 total cpu time spent up to now is 44.3 secs Computing kpt #: 261 total cpu time spent up to now is 44.4 secs Computing kpt #: 262 total cpu time spent up to now is 44.6 secs Computing kpt #: 263 total cpu time spent up to now is 44.8 secs Computing kpt #: 264 total cpu time spent up to now is 44.9 secs Computing kpt #: 265 total cpu time spent up to now is 45.1 secs Computing kpt #: 266 total cpu time spent up to now is 45.2 secs Computing kpt #: 267 total cpu time spent up to now is 45.4 secs Computing kpt #: 268 total cpu time spent up to now is 45.6 secs Computing kpt #: 269 total cpu time spent up to now is 45.7 secs Computing kpt #: 270 total cpu time spent up to now is 45.9 secs Computing kpt #: 271 total cpu time spent up to now is 46.0 secs Computing kpt #: 272 total cpu time spent up to now is 46.2 secs Computing kpt #: 273 total cpu time spent up to now is 46.3 secs Computing kpt #: 274 total cpu time spent up to now is 46.5 secs Computing kpt #: 275 total cpu time spent up to now is 46.7 secs Computing kpt #: 276 total cpu time spent up to now is 46.8 secs Computing kpt #: 277 total cpu time spent up to now is 47.0 secs Computing kpt #: 278 total cpu time spent up to now is 47.1 secs Computing kpt #: 279 total cpu time spent up to now is 47.3 secs Computing kpt #: 280 total cpu time spent up to now is 47.4 secs Computing kpt #: 281 total cpu time spent up to now is 47.6 secs Computing kpt #: 282 total cpu time spent up to now is 47.8 secs Computing kpt #: 283 total cpu time spent up to now is 47.9 secs Computing kpt #: 284 total cpu time spent up to now is 48.1 secs Computing kpt #: 285 total cpu time spent up to now is 48.2 secs Computing kpt #: 286 total cpu time spent up to now is 48.4 secs Computing kpt #: 287 total cpu time spent up to now is 48.5 secs Computing kpt #: 288 total cpu time spent up to now is 48.7 secs Computing kpt #: 289 total cpu time spent up to now is 48.9 secs Computing kpt #: 290 total cpu time spent up to now is 49.1 secs Computing kpt #: 291 total cpu time spent up to now is 49.2 secs Computing kpt #: 292 total cpu time spent up to now is 49.4 secs Computing kpt #: 293 total cpu time spent up to now is 49.6 secs Computing kpt #: 294 total cpu time spent up to now is 49.8 secs Computing kpt #: 295 total cpu time spent up to now is 49.9 secs Computing kpt #: 296 total cpu time spent up to now is 50.1 secs Computing kpt #: 297 total cpu time spent up to now is 50.3 secs Computing kpt #: 298 total cpu time spent up to now is 50.5 secs Computing kpt #: 299 total cpu time spent up to now is 50.6 secs Computing kpt #: 300 total cpu time spent up to now is 50.7 secs Computing kpt #: 301 total cpu time spent up to now is 50.9 secs Computing kpt #: 302 total cpu time spent up to now is 51.0 secs Computing kpt #: 303 total cpu time spent up to now is 51.2 secs Computing kpt #: 304 total cpu time spent up to now is 51.3 secs Computing kpt #: 305 total cpu time spent up to now is 51.4 secs Computing kpt #: 306 total cpu time spent up to now is 51.6 secs Computing kpt #: 307 total cpu time spent up to now is 51.7 secs Computing kpt #: 308 total cpu time spent up to now is 51.8 secs Computing kpt #: 309 total cpu time spent up to now is 52.0 secs Computing kpt #: 310 total cpu time spent up to now is 52.1 secs Computing kpt #: 311 total cpu time spent up to now is 52.2 secs Computing kpt #: 312 total cpu time spent up to now is 52.4 secs Computing kpt #: 313 total cpu time spent up to now is 52.5 secs Computing kpt #: 314 total cpu time spent up to now is 52.6 secs Computing kpt #: 315 total cpu time spent up to now is 52.8 secs Computing kpt #: 316 total cpu time spent up to now is 52.9 secs Computing kpt #: 317 total cpu time spent up to now is 53.0 secs Computing kpt #: 318 total cpu time spent up to now is 53.2 secs Computing kpt #: 319 total cpu time spent up to now is 53.3 secs Computing kpt #: 320 total cpu time spent up to now is 53.4 secs Computing kpt #: 321 total cpu time spent up to now is 53.6 secs Computing kpt #: 322 total cpu time spent up to now is 53.7 secs Computing kpt #: 323 total cpu time spent up to now is 53.9 secs Computing kpt #: 324 total cpu time spent up to now is 54.0 secs Computing kpt #: 325 total cpu time spent up to now is 54.1 secs Computing kpt #: 326 total cpu time spent up to now is 54.3 secs Computing kpt #: 327 total cpu time spent up to now is 54.5 secs Computing kpt #: 328 total cpu time spent up to now is 54.6 secs Computing kpt #: 329 total cpu time spent up to now is 54.8 secs Computing kpt #: 330 total cpu time spent up to now is 54.9 secs Computing kpt #: 331 total cpu time spent up to now is 55.1 secs Computing kpt #: 332 total cpu time spent up to now is 55.3 secs Computing kpt #: 333 total cpu time spent up to now is 55.4 secs Computing kpt #: 334 total cpu time spent up to now is 55.6 secs Computing kpt #: 335 total cpu time spent up to now is 55.8 secs Computing kpt #: 336 total cpu time spent up to now is 55.9 secs Computing kpt #: 337 total cpu time spent up to now is 56.1 secs Computing kpt #: 338 total cpu time spent up to now is 56.2 secs Computing kpt #: 339 total cpu time spent up to now is 56.4 secs Computing kpt #: 340 total cpu time spent up to now is 56.6 secs Computing kpt #: 341 total cpu time spent up to now is 56.8 secs Computing kpt #: 342 total cpu time spent up to now is 56.9 secs Computing kpt #: 343 total cpu time spent up to now is 57.1 secs Computing kpt #: 344 total cpu time spent up to now is 57.3 secs Computing kpt #: 345 total cpu time spent up to now is 57.5 secs Computing kpt #: 346 total cpu time spent up to now is 57.7 secs Computing kpt #: 347 total cpu time spent up to now is 57.9 secs Computing kpt #: 348 total cpu time spent up to now is 58.1 secs Computing kpt #: 349 total cpu time spent up to now is 58.4 secs Computing kpt #: 350 total cpu time spent up to now is 58.6 secs Computing kpt #: 351 total cpu time spent up to now is 58.8 secs Computing kpt #: 352 total cpu time spent up to now is 59.0 secs Computing kpt #: 353 total cpu time spent up to now is 59.3 secs Computing kpt #: 354 total cpu time spent up to now is 59.5 secs Computing kpt #: 355 total cpu time spent up to now is 59.7 secs Computing kpt #: 356 total cpu time spent up to now is 59.9 secs Computing kpt #: 357 total cpu time spent up to now is 60.1 secs Computing kpt #: 358 total cpu time spent up to now is 60.4 secs Computing kpt #: 359 total cpu time spent up to now is 60.6 secs ethr = 4.55E-08, avg # of iterations = 18.2 total cpu time spent up to now is 60.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2127 PWs) bands (ev): -4.9067 -4.9067 -1.6032 -1.6032 2.7271 2.7271 5.1866 5.1866 5.3298 5.3298 6.6706 6.6706 6.7178 6.7178 7.1691 7.1691 8.6325 8.6325 9.4406 9.4406 9.5828 9.5828 9.9686 9.9686 11.2180 11.2180 12.4268 12.4268 14.3045 14.3045 k = 0.0106 0.0061-0.0000 ( 2129 PWs) bands (ev): -4.9054 -4.9054 -1.6030 -1.6030 2.7286 2.7286 5.1861 5.1861 5.3294 5.3294 6.6700 6.6700 6.7170 6.7170 7.1685 7.1685 8.6253 8.6253 9.3985 9.3985 9.6161 9.6161 9.9664 9.9664 11.2170 11.2170 12.4381 12.4381 14.3125 14.3125 k = 0.0213 0.0123-0.0000 ( 2121 PWs) bands (ev): -4.9016 -4.9016 -1.6023 -1.6023 2.7328 2.7328 5.1848 5.1848 5.3285 5.3285 6.6683 6.6683 6.7147 6.7147 7.1667 7.1667 8.6039 8.6039 9.3158 9.3158 9.6723 9.6723 9.9606 9.9606 11.2138 11.2138 12.4716 12.4716 14.3359 14.3359 k = 0.0319 0.0184-0.0000 ( 2121 PWs) bands (ev): -4.8953 -4.8953 -1.6012 -1.6012 2.7399 2.7399 5.1823 5.1823 5.3271 5.3271 6.6652 6.6652 6.7107 6.7107 7.1636 7.1636 8.5686 8.5686 9.2202 9.2202 9.7222 9.7222 9.9544 9.9544 11.2083 11.2083 12.5257 12.5257 14.3729 14.3729 k = 0.0426 0.0246-0.0000 ( 2127 PWs) bands (ev): -4.8864 -4.8864 -1.5997 -1.5997 2.7498 2.7498 5.1786 5.1786 5.3252 5.3252 6.6607 6.6607 6.7050 6.7050 7.1591 7.1591 8.5198 8.5198 9.1184 9.1184 9.7541 9.7541 9.9551 9.9551 11.2003 11.2003 12.5983 12.5983 14.4201 14.4201 k = 0.0532 0.0307-0.0000 ( 2127 PWs) bands (ev): -4.8750 -4.8750 -1.5978 -1.5978 2.7625 2.7625 5.1735 5.1735 5.3233 5.3233 6.6548 6.6548 6.6976 6.6976 7.1531 7.1531 8.4580 8.4580 9.0143 9.0143 9.7582 9.7582 9.9719 9.9719 11.1898 11.1898 12.6863 12.6863 14.4717 14.4717 k = 0.0638 0.0369-0.0000 ( 2123 PWs) bands (ev): -4.8611 -4.8611 -1.5955 -1.5955 2.7781 2.7781 5.1667 5.1667 5.3216 5.3216 6.6471 6.6471 6.6887 6.6887 7.1456 7.1456 8.3842 8.3842 8.9106 8.9106 9.7351 9.7351 10.0045 10.0045 11.1767 11.1767 12.7865 12.7865 14.5186 14.5186 k = 0.0745 0.0430-0.0000 ( 2129 PWs) bands (ev): -4.8448 -4.8448 -1.5930 -1.5930 2.7964 2.7964 5.1577 5.1577 5.3202 5.3202 6.6371 6.6371 6.6783 6.6783 7.1362 7.1362 8.2995 8.2995 8.8097 8.8097 9.6930 9.6930 10.0452 10.0452 11.1609 11.1609 12.8952 12.8952 14.5490 14.5490 k = 0.0851 0.0491-0.0000 ( 2133 PWs) bands (ev): -4.8259 -4.8259 -1.5901 -1.5901 2.8175 2.8175 5.1465 5.1465 5.3194 5.3194 6.6240 6.6240 6.6666 6.6666 7.1249 7.1249 8.2059 8.2059 8.7129 8.7129 9.6382 9.6382 10.0884 10.0884 11.1425 11.1425 13.0081 13.0081 14.5552 14.5552 k = 0.0957 0.0553-0.0000 ( 2137 PWs) bands (ev): -4.8046 -4.8046 -1.5871 -1.5871 2.8413 2.8413 5.1327 5.1327 5.3196 5.3196 6.6067 6.6067 6.6542 6.6542 7.1112 7.1112 8.1065 8.1065 8.6207 8.6207 9.5742 9.5742 10.1314 10.1314 11.1216 11.1216 13.1204 13.1204 14.5401 14.5401 k = 0.1064 0.0614-0.0000 ( 2137 PWs) bands (ev): -4.7808 -4.7808 -1.5838 -1.5838 2.8679 2.8679 5.1163 5.1163 5.3206 5.3206 6.5840 6.5840 6.6415 6.6415 7.0950 7.0950 8.0046 8.0046 8.5328 8.5328 9.5029 9.5029 10.1729 10.1729 11.0981 11.0981 13.2261 13.2261 14.5153 14.5153 k = 0.1170 0.0676-0.0000 ( 2143 PWs) bands (ev): -4.7546 -4.7546 -1.5805 -1.5805 2.8972 2.8972 5.0969 5.0969 5.3226 5.3226 6.5548 6.5548 6.6287 6.6287 7.0761 7.0761 7.9040 7.9040 8.4485 8.4485 9.4257 9.4257 10.2119 10.2119 11.0721 11.0721 13.3177 13.3177 14.4952 14.4952 k = 0.1277 0.0737-0.0000 ( 2137 PWs) bands (ev): -4.7259 -4.7259 -1.5772 -1.5772 2.9292 2.9292 5.0747 5.0747 5.3257 5.3257 6.5181 6.5181 6.6157 6.6157 7.0545 7.0545 7.8083 7.8083 8.3673 8.3673 9.3436 9.3436 10.2479 10.2479 11.0437 11.0437 13.3862 13.3862 14.4933 14.4933 k = 0.1383 0.0798-0.0000 ( 2137 PWs) bands (ev): -4.6950 -4.6950 -1.5740 -1.5740 2.9638 2.9638 5.0493 5.0493 5.3297 5.3297 6.4727 6.4727 6.6022 6.6022 7.0304 7.0304 7.7203 7.7203 8.2886 8.2886 9.2576 9.2576 10.2802 10.2802 11.0130 11.0130 13.4242 13.4242 14.5202 14.5202 k = 0.1489 0.0860-0.0000 ( 2137 PWs) bands (ev): -4.6616 -4.6616 -1.5710 -1.5710 3.0010 3.0010 5.0207 5.0207 5.3346 5.3346 6.4180 6.4180 6.5883 6.5883 7.0045 7.0045 7.6422 7.6422 8.2120 8.2120 9.1682 9.1682 10.3082 10.3082 10.9805 10.9805 13.4289 13.4289 14.5802 14.5802 k = 0.1596 0.0921-0.0000 ( 2133 PWs) bands (ev): -4.6260 -4.6260 -1.5682 -1.5682 3.0407 3.0407 4.9887 4.9887 5.3403 5.3403 6.3539 6.3539 6.5738 6.5738 6.9778 6.9778 7.5748 7.5748 8.1374 8.1374 9.0763 9.0763 10.3311 10.3311 10.9466 10.9466 13.4043 13.4043 14.6703 14.6703 k = 0.1702 0.0983-0.0000 ( 2133 PWs) bands (ev): -4.5880 -4.5880 -1.5658 -1.5658 3.0830 3.0830 4.9529 4.9529 5.3468 5.3468 6.2813 6.2813 6.5586 6.5586 6.9511 6.9511 7.5177 7.5177 8.0644 8.0644 8.9823 8.9823 10.3479 10.3479 10.9121 10.9121 13.3580 13.3580 14.7830 14.7830 k = 0.1809 0.1044-0.0000 ( 2133 PWs) bands (ev): -4.5478 -4.5478 -1.5640 -1.5640 3.1276 3.1276 4.9131 4.9131 5.3540 5.3540 6.2016 6.2016 6.5427 6.5427 6.9252 6.9252 7.4700 7.4700 7.9932 7.9932 8.8868 8.8868 10.3572 10.3572 10.8784 10.8784 13.2975 13.2975 14.9100 14.9100 k = 0.1915 0.1106-0.0000 ( 2129 PWs) bands (ev): -4.5055 -4.5055 -1.5627 -1.5627 3.1746 3.1746 4.8691 4.8691 5.3619 5.3619 6.1173 6.1173 6.5263 6.5263 6.9007 6.9007 7.4300 7.4300 7.9236 7.9236 8.7903 8.7903 10.3574 10.3574 10.8470 10.8470 13.2286 13.2286 15.0435 15.0435 k = 0.2021 0.1167-0.0000 ( 2131 PWs) bands (ev): -4.4610 -4.4610 -1.5623 -1.5623 3.2238 3.2238 4.8204 4.8204 5.3703 5.3703 6.0309 6.0309 6.5091 6.5091 6.8777 6.8777 7.3962 7.3962 7.8557 7.8557 8.6933 8.6933 10.3467 10.3467 10.8198 10.8198 13.1555 13.1555 15.1751 15.1751 k = 0.2128 0.1228-0.0000 ( 2121 PWs) bands (ev): -4.4143 -4.4143 -1.5627 -1.5627 3.2752 3.2752 4.7668 4.7668 5.3794 5.3794 5.9449 5.9449 6.4914 6.4914 6.8562 6.8562 7.3670 7.3670 7.7896 7.7896 8.5961 8.5961 10.3238 10.3238 10.7982 10.7982 13.0810 13.0810 15.2946 15.2946 k = 0.2234 0.1290-0.0000 ( 2121 PWs) bands (ev): -4.3657 -4.3657 -1.5642 -1.5642 3.3285 3.3285 4.7081 4.7081 5.3888 5.3888 5.8616 5.8616 6.4730 6.4730 6.8356 6.8356 7.3412 7.3412 7.7253 7.7253 8.4991 8.4991 10.2884 10.2884 10.7830 10.7830 13.0070 13.0070 15.3882 15.3882 k = 0.2340 0.1351-0.0000 ( 2117 PWs) bands (ev): -4.3151 -4.3151 -1.5669 -1.5669 3.3835 3.3835 4.6445 4.6445 5.3984 5.3984 5.7829 5.7829 6.4540 6.4540 6.8159 6.8159 7.3178 7.3178 7.6629 7.6629 8.4028 8.4028 10.2412 10.2412 10.7737 10.7737 12.9348 12.9348 15.4427 15.4427 k = 0.2447 0.1413-0.0000 ( 2115 PWs) bands (ev): -4.2625 -4.2625 -1.5709 -1.5709 3.4399 3.4399 4.5764 4.5764 5.4081 5.4081 5.7105 5.7105 6.4344 6.4344 6.7964 6.7964 7.2962 7.2962 7.6025 7.6025 8.3075 8.3075 10.1837 10.1837 10.7692 10.7692 12.8651 12.8651 15.4543 15.4543 k = 0.2553 0.1474-0.0000 ( 2115 PWs) bands (ev): -4.2082 -4.2082 -1.5764 -1.5764 3.4972 3.4972 4.5046 4.5046 5.4173 5.4173 5.6455 5.6455 6.4143 6.4143 6.7769 6.7769 7.2756 7.2756 7.5441 7.5441 8.2137 8.2137 10.1180 10.1180 10.7683 10.7683 12.7985 12.7985 15.4325 15.4325 k = 0.2660 0.1536-0.0000 ( 2119 PWs) bands (ev): -4.1521 -4.1521 -1.5836 -1.5836 3.5548 3.5548 4.4303 4.4303 5.4248 5.4248 5.5894 5.5894 6.3936 6.3936 6.7569 6.7569 7.2556 7.2556 7.4879 7.4879 8.1217 8.1217 10.0456 10.0456 10.7698 10.7698 12.7352 12.7352 15.3907 15.3907 k = 0.2766 0.1597-0.0000 ( 2127 PWs) bands (ev): -4.0944 -4.0944 -1.5926 -1.5926 3.6115 3.6115 4.3557 4.3557 5.4278 5.4278 5.5452 5.5452 6.3724 6.3724 6.7361 6.7361 7.2359 7.2359 7.4339 7.4339 8.0320 8.0320 9.9684 9.9684 10.7728 10.7728 12.6756 12.6756 15.3391 15.3391 k = 0.2872 0.1658-0.0000 ( 2125 PWs) bands (ev): -4.0351 -4.0351 -1.6035 -1.6035 3.6650 3.6650 4.2838 4.2838 5.4204 5.4204 5.5184 5.5184 6.3507 6.3507 6.7141 6.7141 7.2161 7.2161 7.3824 7.3824 7.9449 7.9449 9.8877 9.8877 10.7766 10.7766 12.6196 12.6196 15.2838 15.2838 k = 0.2979 0.1720-0.0000 ( 2127 PWs) bands (ev): -3.9745 -3.9745 -1.6165 -1.6165 3.7115 3.7115 4.2195 4.2195 5.3998 5.3998 5.5113 5.5113 6.3285 6.3285 6.6904 6.6904 7.1960 7.1960 7.3333 7.3333 7.8609 7.8609 9.8047 9.8047 10.7808 10.7808 12.5671 12.5671 15.2281 15.2281 k = 0.3085 0.1781-0.0000 ( 2129 PWs) bands (ev): -3.9125 -3.9125 -1.6318 -1.6318 3.7436 3.7436 4.1711 4.1711 5.3732 5.3732 5.5164 5.5164 6.3058 6.3058 6.6647 6.6647 7.1754 7.1754 7.2871 7.2871 7.7803 7.7803 9.7206 9.7206 10.7851 10.7851 12.5182 12.5182 15.1736 15.1736 k = 0.3191 0.1843-0.0000 ( 2129 PWs) bands (ev): -3.8494 -3.8494 -1.6493 -1.6493 3.7512 3.7512 4.1495 4.1495 5.3468 5.3468 5.5269 5.5269 6.2826 6.2826 6.6364 6.6364 7.1538 7.1538 7.2440 7.2440 7.7035 7.7035 9.6362 9.6362 10.7893 10.7893 12.4727 12.4727 15.1212 15.1212 k = 0.3298 0.1904-0.0000 ( 2133 PWs) bands (ev): -3.7852 -3.7852 -1.6692 -1.6692 3.7293 3.7293 4.1605 4.1605 5.3231 5.3231 5.5399 5.5399 6.2589 6.2589 6.6054 6.6054 7.1308 7.1308 7.2045 7.2045 7.6308 7.6308 9.5526 9.5526 10.7933 10.7933 12.4304 12.4304 15.0713 15.0713 k = 0.3404 0.1965-0.0000 ( 2133 PWs) bands (ev): -3.7203 -3.7203 -1.6915 -1.6915 3.6846 3.6846 4.1978 4.1978 5.3026 5.3026 5.5544 5.5544 6.2347 6.2347 6.5713 6.5713 7.1061 7.1061 7.1693 7.1693 7.5625 7.5625 9.4706 9.4706 10.7970 10.7970 12.3914 12.3914 15.0238 15.0238 k = 0.3511 0.2027-0.0000 ( 2125 PWs) bands (ev): -3.6548 -3.6548 -1.7162 -1.7162 3.6277 3.6277 4.2513 4.2513 5.2858 5.2858 5.5700 5.5700 6.2098 6.2098 6.5340 6.5340 7.0792 7.0792 7.1389 7.1389 7.4988 7.4988 9.3910 9.3910 10.8003 10.8003 12.3554 12.3554 14.9786 14.9786 k = 0.3617 0.2088-0.0000 ( 2121 PWs) bands (ev): -3.5890 -3.5890 -1.7433 -1.7433 3.5662 3.5662 4.3136 4.3136 5.2725 5.2725 5.5862 5.5862 6.1843 6.1843 6.4934 6.4934 7.0507 7.0507 7.1128 7.1128 7.4397 7.4397 9.3144 9.3144 10.8034 10.8034 12.3223 12.3223 14.9352 14.9352 k = 0.3723 0.2150-0.0000 ( 2119 PWs) bands (ev): -3.5230 -3.5230 -1.7727 -1.7727 3.5042 3.5042 4.3807 4.3807 5.2628 5.2628 5.6029 5.6029 6.1578 6.1578 6.4499 6.4499 7.0216 7.0216 7.0899 7.0899 7.3854 7.3854 9.2417 9.2417 10.8061 10.8061 12.2921 12.2921 14.8935 14.8935 k = 0.3830 0.2211-0.0000 ( 2117 PWs) bands (ev): -3.4574 -3.4574 -1.8043 -1.8043 3.4440 3.4440 4.4500 4.4500 5.2568 5.2568 5.6200 5.6200 6.1301 6.1301 6.4040 6.4040 6.9933 6.9933 7.0693 7.0693 7.3358 7.3358 9.1732 9.1732 10.8086 10.8086 12.2646 12.2646 14.8539 14.8539 k = 0.3936 0.2273-0.0000 ( 2117 PWs) bands (ev): -3.3923 -3.3923 -1.8378 -1.8378 3.3871 3.3871 4.5199 4.5199 5.2549 5.2549 5.6372 5.6372 6.1008 6.1008 6.3565 6.3565 6.9663 6.9663 7.0501 7.0501 7.2910 7.2910 9.1096 9.1096 10.8107 10.8107 12.2397 12.2397 14.8168 14.8169 k = 0.4043 0.2334-0.0000 ( 2115 PWs) bands (ev): -3.3284 -3.3284 -1.8728 -1.8728 3.3342 3.3342 4.5889 4.5889 5.2573 5.2573 5.6546 5.6546 6.0692 6.0692 6.3085 6.3085 6.9411 6.9411 7.0319 7.0319 7.2512 7.2512 9.0512 9.0512 10.8125 10.8125 12.2174 12.2174 14.7827 14.7827 k = 0.4149 0.2395-0.0000 ( 2115 PWs) bands (ev): -3.2662 -3.2662 -1.9089 -1.9089 3.2861 3.2861 4.6553 4.6553 5.2647 5.2647 5.6717 5.6717 6.0343 6.0343 6.2617 6.2617 6.9179 6.9179 7.0144 7.0144 7.2163 7.2163 8.9984 8.9984 10.8141 10.8141 12.1976 12.1976 14.7517 14.7517 k = 0.4255 0.2457-0.0000 ( 2119 PWs) bands (ev): -3.2064 -3.2064 -1.9456 -1.9456 3.2430 3.2430 4.7177 4.7177 5.2781 5.2781 5.6882 5.6882 5.9952 5.9952 6.2178 6.2178 6.8967 6.8967 6.9976 6.9976 7.1865 7.1865 8.9515 8.9515 10.8154 10.8154 12.1802 12.1802 14.7241 14.7241 k = 0.4362 0.2518-0.0000 ( 2119 PWs) bands (ev): -3.1500 -3.1500 -1.9818 -1.9818 3.2052 3.2052 4.7741 4.7741 5.2984 5.2984 5.7038 5.7038 5.9512 5.9512 6.1784 6.1784 6.8778 6.8778 6.9817 6.9817 7.1617 7.1617 8.9106 8.9106 10.8165 10.8165 12.1653 12.1653 14.7000 14.7000 k = 0.4468 0.2580-0.0000 ( 2115 PWs) bands (ev): -3.0979 -3.0979 -2.0167 -2.0167 3.1730 3.1730 4.8229 4.8229 5.3267 5.3267 5.7174 5.7174 5.9024 5.9024 6.1448 6.1448 6.8613 6.8613 6.9670 6.9670 7.1417 7.1417 8.8760 8.8760 10.8175 10.8175 12.1527 12.1527 14.6795 14.6795 k = 0.4574 0.2641-0.0000 ( 2115 PWs) bands (ev): -3.0516 -3.0516 -2.0489 -2.0489 3.1466 3.1466 4.8627 4.8627 5.3634 5.3634 5.7271 5.7271 5.8512 5.8512 6.1171 6.1171 6.8472 6.8472 6.9540 6.9540 7.1262 7.1262 8.8476 8.8476 10.8182 10.8182 12.1424 12.1424 14.6627 14.6627 k = 0.4681 0.2702-0.0000 ( 2115 PWs) bands (ev): -3.0127 -3.0127 -2.0768 -2.0768 3.1259 3.1259 4.8929 4.8929 5.4082 5.4082 5.7253 5.7253 5.8054 5.8054 6.0956 6.0956 6.8358 6.8358 6.9432 6.9432 7.1148 7.1148 8.8255 8.8255 10.8187 10.8187 12.1345 12.1345 14.6495 14.6495 k = 0.4787 0.2764-0.0000 ( 2125 PWs) bands (ev): -2.9831 -2.9831 -2.0985 -2.0985 3.1110 3.1110 4.9137 4.9137 5.4598 5.4598 5.6945 5.6945 5.7838 5.7838 6.0801 6.0801 6.8274 6.8274 6.9352 6.9352 7.1068 7.1068 8.8096 8.8096 10.8191 10.8191 12.1288 12.1288 14.6401 14.6401 k = 0.4894 0.2825-0.0000 ( 2122 PWs) bands (ev): -2.9644 -2.9644 -2.1125 -2.1125 3.1021 3.1021 4.9258 4.9258 5.5157 5.5157 5.6416 5.6416 5.7808 5.7808 6.0706 6.0706 6.8222 6.8222 6.9303 6.9303 7.1022 7.1022 8.8002 8.8002 10.8193 10.8193 12.1254 12.1254 14.6345 14.6345 k = 0.5000 0.2887-0.0000 ( 2122 PWs) bands (ev): -2.9580 -2.9580 -2.1173 -2.1173 3.0991 3.0991 4.9298 4.9298 5.5600 5.5600 5.5973 5.5973 5.7810 5.7810 6.0675 6.0675 6.8205 6.8205 6.9286 6.9286 7.1007 7.1007 8.7970 8.7970 10.8194 10.8194 12.1243 12.1243 14.6326 14.6326 k = 0.5000 0.2887-0.0000 ( 2122 PWs) bands (ev): -2.9580 -2.9580 -2.1173 -2.1173 3.0991 3.0991 4.9298 4.9298 5.5600 5.5600 5.5973 5.5973 5.7810 5.7810 6.0675 6.0675 6.8205 6.8205 6.9286 6.9286 7.1007 7.1007 8.7970 8.7970 10.8194 10.8194 12.1243 12.1243 14.6326 14.6326 k = 0.4940 0.2990-0.0000 ( 2122 PWs) bands (ev): -2.9571 -2.9571 -2.1172 -2.1172 3.0993 3.0993 4.9294 4.9294 5.5521 5.5521 5.6006 5.6006 5.7854 5.7854 6.0595 6.0595 6.8216 6.8216 6.9291 6.9291 7.1072 7.1072 8.7962 8.7962 10.8090 10.8090 12.1308 12.1308 14.6355 14.6355 k = 0.4881 0.3093-0.0000 ( 2118 PWs) bands (ev): -2.9546 -2.9546 -2.1169 -2.1169 3.0996 3.0996 4.9281 4.9281 5.5339 5.5339 5.6059 5.6059 5.7964 5.7964 6.0378 6.0378 6.8246 6.8246 6.9304 6.9304 7.1262 7.1262 8.7938 8.7938 10.7783 10.7783 12.1503 12.1503 14.5122 14.5122 k = 0.4821 0.3196-0.0000 ( 2118 PWs) bands (ev): -2.9503 -2.9503 -2.1164 -2.1164 3.1002 3.1002 4.9258 4.9258 5.5111 5.5111 5.6097 5.6097 5.8078 5.8078 6.0097 6.0097 6.8285 6.8285 6.9320 6.9320 7.1561 7.1561 8.7897 8.7897 10.7286 10.7286 12.1825 12.1825 14.3579 14.3579 k = 0.4762 0.3299-0.0000 ( 2112 PWs) bands (ev): -2.9443 -2.9443 -2.1158 -2.1158 3.1009 3.1009 4.9223 4.9223 5.4863 5.4863 5.6111 5.6111 5.8081 5.8081 5.9885 5.9885 6.8329 6.8329 6.9336 6.9336 7.1945 7.1945 8.7840 8.7840 10.6618 10.6618 12.2268 12.2268 14.2027 14.2027 k = 0.4702 0.3402-0.0000 ( 2108 PWs) bands (ev): -2.9367 -2.9367 -2.1151 -2.1151 3.1016 3.1016 4.9173 4.9173 5.4608 5.4608 5.6090 5.6090 5.7873 5.7873 5.9885 5.9885 6.8371 6.8371 6.9353 6.9353 7.2386 7.2386 8.7766 8.7766 10.5803 10.5803 12.2822 12.2822 14.0520 14.0520 k = 0.4643 0.3505-0.0000 ( 2112 PWs) bands (ev): -2.9274 -2.9274 -2.1144 -2.1144 3.1022 3.1022 4.9102 4.9102 5.4350 5.4350 5.5998 5.5998 5.7520 5.7520 6.0091 6.0091 6.8410 6.8410 6.9370 6.9370 7.2855 7.2855 8.7673 8.7673 10.4866 10.4866 12.3472 12.3472 13.9090 13.9090 k = 0.4583 0.3608-0.0000 ( 2116 PWs) bands (ev): -2.9164 -2.9164 -2.1138 -2.1138 3.1026 3.1026 4.9005 4.9005 5.4087 5.4087 5.5781 5.5781 5.7202 5.7202 6.0414 6.0414 6.8445 6.8445 6.9393 6.9393 7.3334 7.3334 8.7563 8.7563 10.3830 10.3830 12.4191 12.4191 13.7771 13.7771 k = 0.4524 0.3712-0.0000 ( 2116 PWs) bands (ev): -2.9038 -2.9038 -2.1132 -2.1132 3.1026 3.1026 4.8878 4.8878 5.3805 5.3805 5.5423 5.5423 5.7025 5.7025 6.0799 6.0799 6.8475 6.8475 6.9423 6.9423 7.3804 7.3804 8.7433 8.7433 10.2719 10.2719 12.4937 12.4937 13.6607 13.6607 k = 0.4464 0.3815-0.0000 ( 2116 PWs) bands (ev): -2.8895 -2.8895 -2.1130 -2.1130 3.1019 3.1019 4.8714 4.8714 5.3480 5.3480 5.5023 5.5023 5.6968 5.6968 6.1219 6.1219 6.8496 6.8496 6.9466 6.9466 7.4255 7.4255 8.7285 8.7285 10.1551 10.1551 12.5640 12.5640 13.5668 13.5668 k = 0.4405 0.3918-0.0000 ( 2112 PWs) bands (ev): -2.8737 -2.8737 -2.1131 -2.1131 3.1004 3.1004 4.8510 4.8510 5.3085 5.3085 5.4687 5.4687 5.6974 5.6974 6.1660 6.1660 6.8506 6.8506 6.9525 6.9525 7.4678 7.4678 8.7119 8.7119 10.0345 10.0345 12.6189 12.6189 13.5065 13.5065 k = 0.4345 0.4021-0.0000 ( 2116 PWs) bands (ev): -2.8563 -2.8563 -2.1137 -2.1137 3.0977 3.0977 4.8263 4.8263 5.2628 5.2628 5.4462 5.4462 5.7014 5.7014 6.2114 6.2114 6.8505 6.8505 6.9602 6.9602 7.5066 7.5066 8.6934 8.6934 9.9115 9.9115 12.6454 12.6454 13.4926 13.4926 k = 0.4286 0.4124-0.0000 ( 2112 PWs) bands (ev): -2.8374 -2.8374 -2.1149 -2.1149 3.0938 3.0938 4.7974 4.7974 5.2145 5.2145 5.4337 5.4337 5.7072 5.7072 6.2576 6.2576 6.8493 6.8493 6.9700 6.9700 7.5416 7.5416 8.6733 8.6733 9.7876 9.7876 12.6360 12.6360 13.5323 13.5323 k = 0.4226 0.4227-0.0000 ( 2116 PWs) bands (ev): -2.8169 -2.8169 -2.1169 -2.1169 3.0884 3.0884 4.7651 4.7651 5.1673 5.1673 5.4288 5.4288 5.7139 5.7139 6.3041 6.3041 6.8469 6.8469 6.9819 6.9819 7.5723 7.5723 8.6517 8.6517 9.6639 9.6639 12.5954 12.5954 13.6204 13.6204 k = 0.4167 0.4330-0.0000 ( 2114 PWs) bands (ev): -2.7950 -2.7950 -2.1200 -2.1200 3.0812 3.0812 4.7303 4.7303 5.1231 5.1231 5.4296 5.4296 5.7212 5.7212 6.3506 6.3506 6.8435 6.8435 6.9961 6.9961 7.5985 7.5985 8.6288 8.6288 9.5415 9.5415 12.5354 12.5354 13.7451 13.7451 k = 0.4107 0.4433-0.0000 ( 2112 PWs) bands (ev): -2.7717 -2.7717 -2.1241 -2.1241 3.0721 3.0721 4.6945 4.6945 5.0827 5.0827 5.4350 5.4350 5.7287 5.7287 6.3966 6.3966 6.8392 6.8392 7.0125 7.0125 7.6200 7.6200 8.6050 8.6050 9.4212 9.4212 12.4660 12.4660 13.8955 13.8955 k = 0.4048 0.4536-0.0000 ( 2112 PWs) bands (ev): -2.7470 -2.7470 -2.1296 -2.1296 3.0611 3.0611 4.6594 4.6594 5.0460 5.0460 5.4441 5.4441 5.7360 5.7360 6.4416 6.4416 6.8343 6.8343 7.0312 7.0312 7.6365 7.6365 8.5808 8.5808 9.3040 9.3040 12.3941 12.3941 14.0646 14.0646 k = 0.3988 0.4639-0.0000 ( 2110 PWs) bands (ev): -2.7210 -2.7210 -2.1366 -2.1366 3.0482 3.0482 4.6263 4.6263 5.0126 5.0126 5.4563 5.4563 5.7429 5.7429 6.4853 6.4853 6.8288 6.8288 7.0522 7.0522 7.6478 7.6478 8.5567 8.5567 9.1908 9.1908 12.3234 12.3234 14.2478 14.2478 k = 0.3929 0.4743-0.0000 ( 2110 PWs) bands (ev): -2.6937 -2.6937 -2.1454 -2.1454 3.0336 3.0336 4.5964 4.5964 4.9822 4.9822 5.4711 5.4711 5.7491 5.7491 6.5271 6.5271 6.8229 6.8229 7.0755 7.0755 7.6537 7.6537 8.5333 8.5333 9.0823 9.0823 12.2565 12.2565 14.4421 14.4421 k = 0.3869 0.4846-0.0000 ( 2122 PWs) bands (ev): -2.6652 -2.6652 -2.1561 -2.1561 3.0176 3.0176 4.5706 4.5706 4.9542 4.9542 5.4880 5.4880 5.7542 5.7542 6.5665 6.5665 6.8167 6.8167 7.1011 7.1011 7.6540 7.6540 8.5111 8.5111 8.9795 8.9795 12.1947 12.1947 14.6454 14.6454 k = 0.3810 0.4949-0.0000 ( 2130 PWs) bands (ev): -2.6356 -2.6356 -2.1688 -2.1688 3.0006 3.0006 4.5495 4.5495 4.9286 4.9286 5.5067 5.5067 5.7579 5.7579 6.6031 6.6031 6.8104 6.8104 7.1288 7.1288 7.6486 7.6486 8.4909 8.4909 8.8833 8.8833 12.1388 12.1388 14.8559 14.8559 k = 0.3750 0.5052-0.0000 ( 2132 PWs) bands (ev): -2.6048 -2.6048 -2.1839 -2.1839 2.9832 2.9832 4.5330 4.5330 4.9051 4.9051 5.5269 5.5269 5.7599 5.7599 6.6364 6.6364 6.8043 6.8043 7.1588 7.1588 7.6378 7.6378 8.4731 8.4731 8.7945 8.7945 12.0894 12.0894 15.0720 15.0720 k = 0.3690 0.5155-0.0000 ( 2128 PWs) bands (ev): -2.5731 -2.5731 -2.2014 -2.2014 2.9659 2.9659 4.5211 4.5211 4.8837 4.8837 5.5484 5.5484 5.7597 5.7597 6.6660 6.6660 6.7985 6.7985 7.1906 7.1906 7.6216 7.6216 8.4581 8.4581 8.7145 8.7145 12.0466 12.0466 15.2919 15.2919 k = 0.3631 0.5258-0.0000 ( 2128 PWs) bands (ev): -2.5404 -2.5404 -2.2216 -2.2216 2.9495 2.9495 4.5134 4.5134 4.8645 4.8645 5.5709 5.5709 5.7570 5.7570 6.6914 6.6914 6.7931 6.7931 7.2238 7.2238 7.6006 7.6006 8.4459 8.4459 8.6442 8.6442 12.0106 12.0106 15.5134 15.5134 k = 0.3571 0.5361-0.0000 ( 2128 PWs) bands (ev): -2.5068 -2.5068 -2.2445 -2.2445 2.9347 2.9347 4.5092 4.5092 4.8477 4.8477 5.5941 5.5941 5.7512 5.7512 6.7124 6.7124 6.7883 6.7883 7.2578 7.2578 7.5755 7.5755 8.4362 8.4362 8.5850 8.5850 11.9815 11.9815 15.7328 15.7328 k = 0.3512 0.5464-0.0000 ( 2120 PWs) bands (ev): -2.4724 -2.4724 -2.2702 -2.2702 2.9221 2.9221 4.5077 4.5077 4.8338 4.8338 5.6178 5.6178 5.7421 5.7421 6.7288 6.7288 6.7843 6.7843 7.2918 7.2918 7.5476 7.5476 8.4287 8.4287 8.5384 8.5384 11.9591 11.9591 15.9434 15.9434 k = 0.3452 0.5567-0.0000 ( 2116 PWs) bands (ev): -2.4374 -2.4374 -2.2990 -2.2990 2.9124 2.9124 4.5079 4.5079 4.8231 4.8231 5.6419 5.6419 5.7292 5.7292 6.7405 6.7405 6.7811 6.7811 7.3240 7.3240 7.5189 7.5189 8.4222 8.4222 8.5059 8.5059 11.9433 11.9433 16.1309 16.1309 k = 0.3393 0.5670-0.0000 ( 2118 PWs) bands (ev): -2.4018 -2.4018 -2.3308 -2.3308 2.9062 2.9062 4.5088 4.5088 4.8163 4.8163 5.6659 5.6659 5.7121 5.7121 6.7477 6.7477 6.7787 6.7787 7.3505 7.3505 7.4939 7.4939 8.4168 8.4168 8.4881 8.4881 11.9340 11.9340 16.2655 16.2655 k = 0.3333 0.5774-0.0000 ( 2118 PWs) bands (ev): -2.3672 -2.3672 -2.3641 -2.3641 2.9040 2.9040 4.5093 4.5093 4.8139 4.8139 5.6871 5.6871 5.6934 5.6934 6.7502 6.7502 6.7778 6.7778 7.3622 7.3622 7.4826 7.4826 8.4144 8.4144 8.4829 8.4829 11.9309 11.9309 16.3118 16.3118 k = 0.3333 0.5774-0.0000 ( 2118 PWs) bands (ev): -2.3672 -2.3672 -2.3641 -2.3641 2.9040 2.9040 4.5093 4.5093 4.8139 4.8139 5.6871 5.6871 5.6934 5.6934 6.7502 6.7502 6.7778 6.7778 7.3622 7.3622 7.4826 7.4826 8.4144 8.4144 8.4829 8.4829 11.9309 11.9309 16.3118 16.3118 k = 0.3273 0.5669-0.0000 ( 2118 PWs) bands (ev): -2.4042 -2.4042 -2.3284 -2.3284 2.9064 2.9064 4.5085 4.5085 4.8165 4.8165 5.6632 5.6632 5.7147 5.7147 6.7476 6.7476 6.7790 6.7790 7.3499 7.3499 7.4948 7.4948 8.4177 8.4177 8.4873 8.4873 11.9340 11.9340 16.2765 16.2765 k = 0.3212 0.5564-0.0000 ( 2112 PWs) bands (ev): -2.4459 -2.4459 -2.2909 -2.2909 2.9138 2.9138 4.5057 4.5057 4.8244 4.8244 5.6314 5.6314 5.7384 5.7384 6.7404 6.7404 6.7826 6.7826 7.3217 7.3217 7.5237 7.5237 8.4282 8.4282 8.4994 8.4994 11.9432 11.9432 16.1980 16.1980 k = 0.3152 0.5459-0.0000 ( 2124 PWs) bands (ev): -2.4907 -2.4907 -2.2532 -2.2532 2.9266 2.9266 4.5006 4.5006 4.8373 4.8373 5.5945 5.5945 5.7615 5.7615 6.7297 6.7297 6.7881 6.7881 7.2876 7.2876 7.5600 7.5600 8.4445 8.4445 8.5192 8.5192 11.9582 11.9582 16.1019 16.1019 k = 0.3091 0.5354-0.0000 ( 2124 PWs) bands (ev): -2.5384 -2.5384 -2.2154 -2.2154 2.9449 2.9449 4.4934 4.4934 4.8547 4.8547 5.5527 5.5527 5.7838 5.7838 6.7168 6.7168 6.7954 6.7954 7.2522 7.2522 7.6002 7.6002 8.4646 8.4646 8.5477 8.5477 11.9788 11.9788 15.9991 15.9991 k = 0.3030 0.5249-0.0000 ( 2126 PWs) bands (ev): -2.5889 -2.5889 -2.1777 -2.1777 2.9688 2.9688 4.4844 4.4844 4.8759 4.8759 5.5064 5.5064 5.8051 5.8051 6.7027 6.7027 6.8042 6.8042 7.2173 7.2173 7.6433 7.6433 8.4860 8.4860 8.5858 8.5858 12.0049 12.0049 15.8947 15.8947 k = 0.2970 0.5144-0.0000 ( 2126 PWs) bands (ev): -2.6421 -2.6421 -2.1402 -2.1402 2.9986 2.9986 4.4741 4.4741 4.8999 4.8999 5.4560 5.4560 5.8253 5.8253 6.6884 6.6884 6.8144 6.8144 7.1839 7.1839 7.6889 7.6889 8.5080 8.5080 8.6329 8.6329 12.0361 12.0361 15.7911 15.7911 k = 0.2909 0.5039-0.0000 ( 2124 PWs) bands (ev): -2.6977 -2.6977 -2.1030 -2.1030 3.0341 3.0341 4.4629 4.4629 4.9257 4.9257 5.4022 5.4022 5.8444 5.8444 6.6750 6.6750 6.8255 6.8255 7.1527 7.1527 7.7370 7.7370 8.5308 8.5308 8.6878 8.6878 12.0723 12.0723 15.6896 15.6896 k = 0.2848 0.4934-0.0000 ( 2124 PWs) bands (ev): -2.7556 -2.7556 -2.0663 -2.0663 3.0754 3.0754 4.4512 4.4512 4.9521 4.9521 5.3461 5.3461 5.8623 5.8623 6.6631 6.6631 6.8373 6.8373 7.1241 7.1241 7.7873 7.7873 8.5546 8.5546 8.7491 8.7491 12.1132 12.1132 15.5911 15.5911 k = 0.2788 0.4829-0.0000 ( 2118 PWs) bands (ev): -2.8155 -2.8155 -2.0301 -2.0301 3.1224 3.1224 4.4394 4.4394 4.9772 4.9772 5.2895 5.2895 5.8789 5.8789 6.6536 6.6536 6.8494 6.8494 7.0986 7.0986 7.8400 7.8400 8.5797 8.5797 8.8157 8.8157 12.1587 12.1587 15.4960 15.4960 k = 0.2727 0.4724-0.0000 ( 2122 PWs) bands (ev): -2.8772 -2.8772 -1.9946 -1.9946 3.1748 3.1748 4.4276 4.4276 4.9977 4.9977 5.2358 5.2358 5.8943 5.8943 6.6468 6.6468 6.8610 6.8610 7.0766 7.0766 7.8947 7.8947 8.6064 8.6064 8.8864 8.8864 12.2085 12.2085 15.4048 15.4048 k = 0.2667 0.4619-0.0000 ( 2126 PWs) bands (ev): -2.9405 -2.9405 -1.9600 -1.9600 3.2326 3.2326 4.4160 4.4160 5.0062 5.0062 5.1927 5.1927 5.9087 5.9087 6.6430 6.6430 6.8713 6.8713 7.0589 7.0589 7.9516 7.9516 8.6349 8.6349 8.9605 8.9605 12.2624 12.2624 15.3179 15.3179 k = 0.2606 0.4514-0.0000 ( 2122 PWs) bands (ev): -3.0052 -3.0052 -1.9263 -1.9263 3.2954 3.2954 4.4048 4.4048 4.9907 4.9907 5.1726 5.1726 5.9222 5.9222 6.6427 6.6427 6.8794 6.8794 7.0464 7.0464 8.0103 8.0103 8.6653 8.6653 9.0374 9.0374 12.3201 12.3201 15.2357 15.2357 k = 0.2545 0.4409-0.0000 ( 2124 PWs) bands (ev): -3.0710 -3.0710 -1.8937 -1.8937 3.3631 3.3631 4.3938 4.3938 4.9498 4.9498 5.1773 5.1773 5.9351 5.9351 6.6456 6.6456 6.8841 6.8841 7.0399 7.0399 8.0708 8.0708 8.6976 8.6976 9.1166 9.1166 12.3815 12.3815 15.1583 15.1583 k = 0.2485 0.4304-0.0000 ( 2126 PWs) bands (ev): -3.1377 -3.1377 -1.8622 -1.8622 3.4351 3.4351 4.3827 4.3827 4.8957 4.8957 5.1956 5.1956 5.9476 5.9476 6.6520 6.6520 6.8849 6.8849 7.0396 7.0396 8.1329 8.1329 8.7320 8.7320 9.1974 9.1974 12.4462 12.4462 15.0861 15.0861 k = 0.2424 0.4199-0.0000 ( 2122 PWs) bands (ev): -3.2050 -3.2050 -1.8321 -1.8321 3.5110 3.5110 4.3713 4.3713 4.8376 4.8376 5.2192 5.2192 5.9601 5.9601 6.6615 6.6615 6.8824 6.8824 7.0451 7.0451 8.1965 8.1965 8.7686 8.7686 9.2795 9.2795 12.5140 12.5140 15.0195 15.0195 k = 0.2364 0.4094-0.0000 ( 2121 PWs) bands (ev): -3.2728 -3.2728 -1.8034 -1.8034 3.5901 3.5901 4.3588 4.3588 4.7807 4.7807 5.2444 5.2444 5.9728 5.9728 6.6740 6.6740 6.8776 6.8776 7.0551 7.0551 8.2612 8.2612 8.8073 8.8073 9.3626 9.3626 12.5844 12.5844 14.9588 14.9588 k = 0.2303 0.3989-0.0000 ( 2123 PWs) bands (ev): -3.3409 -3.3409 -1.7761 -1.7761 3.6713 3.6713 4.3446 4.3446 4.7283 4.7283 5.2698 5.2698 5.9859 5.9859 6.6893 6.6893 6.8717 6.8717 7.0682 7.0682 8.3269 8.3269 8.8482 8.8482 9.4462 9.4462 12.6571 12.6571 14.9044 14.9044 k = 0.2242 0.3884-0.0000 ( 2121 PWs) bands (ev): -3.4089 -3.4089 -1.7504 -1.7504 3.7526 3.7526 4.3282 4.3282 4.6835 4.6835 5.2945 5.2945 5.9998 5.9998 6.7071 6.7071 6.8660 6.8660 7.0834 7.0834 8.3934 8.3934 8.8913 8.8913 9.5299 9.5299 12.7317 12.7317 14.8569 14.8569 k = 0.2182 0.3779-0.0000 ( 2119 PWs) bands (ev): -3.4769 -3.4769 -1.7263 -1.7263 3.8307 3.8307 4.3111 4.3111 4.6488 4.6488 5.3181 5.3181 6.0146 6.0146 6.7269 6.7269 6.8613 6.8613 7.0999 7.0999 8.4604 8.4604 8.9366 8.9366 9.6135 9.6135 12.8077 12.8077 14.8166 14.8166 k = 0.2121 0.3674-0.0000 ( 2119 PWs) bands (ev): -3.5445 -3.5445 -1.7039 -1.7039 3.8984 3.8984 4.2992 4.2992 4.6254 4.6254 5.3405 5.3405 6.0305 6.0305 6.7481 6.7481 6.8583 6.8583 7.1172 7.1172 8.5278 8.5278 8.9839 8.9839 9.6967 9.6967 12.8844 12.8844 14.7842 14.7842 k = 0.2061 0.3569-0.0000 ( 2119 PWs) bands (ev): -3.6116 -3.6116 -1.6832 -1.6832 3.9436 3.9436 4.3047 4.3047 4.6134 4.6134 5.3615 5.3615 6.0477 6.0477 6.7694 6.7694 6.8587 6.8587 7.1350 7.1350 8.5952 8.5952 9.0333 9.0333 9.7791 9.7791 12.9612 12.9612 14.7599 14.7599 k = 0.2000 0.3464-0.0000 ( 2111 PWs) bands (ev): -3.6781 -3.6781 -1.6642 -1.6642 3.9545 3.9545 4.3401 4.3401 4.6120 4.6120 5.3813 5.3813 6.0663 6.0663 6.7885 6.7885 6.8648 6.8648 7.1531 7.1531 8.6625 8.6625 9.0845 9.0845 9.8606 9.8606 13.0375 13.0375 14.7428 14.7428 k = 0.1939 0.3359-0.0000 ( 2115 PWs) bands (ev): -3.7437 -3.7437 -1.6470 -1.6470 3.9333 3.9333 4.4031 4.4031 4.6208 4.6208 5.3999 5.3999 6.0863 6.0863 6.8024 6.8024 6.8797 6.8797 7.1713 7.1713 8.7294 8.7294 9.1373 9.1373 9.9406 9.9406 13.1124 13.1124 14.7205 14.7205 k = 0.1879 0.3254-0.0000 ( 2115 PWs) bands (ev): -3.8084 -3.8084 -1.6314 -1.6314 3.8921 3.8921 4.4789 4.4789 4.6421 4.6421 5.4177 5.4177 6.1076 6.1076 6.8105 6.8105 6.9040 6.9040 7.1896 7.1896 8.7957 8.7957 9.1915 9.1915 10.0191 10.0191 13.1854 13.1854 14.6719 14.6719 k = 0.1818 0.3149-0.0000 ( 2119 PWs) bands (ev): -3.8721 -3.8721 -1.6176 -1.6176 3.8404 3.8404 4.5491 4.5491 4.6840 4.6840 5.4351 5.4351 6.1303 6.1303 6.8152 6.8152 6.9353 6.9353 7.2080 7.2080 8.8611 8.8611 9.2468 9.2468 10.0958 10.0958 13.2556 13.2556 14.6191 14.6191 k = 0.1758 0.3044-0.0000 ( 2123 PWs) bands (ev): -3.9345 -3.9345 -1.6055 -1.6055 3.7833 3.7833 4.5993 4.5993 4.7549 4.7549 5.4530 5.4530 6.1543 6.1543 6.8189 6.8189 6.9716 6.9716 7.2264 7.2264 8.9255 8.9255 9.3029 9.3029 10.1705 10.1705 13.3227 13.3227 14.5686 14.5686 k = 0.1697 0.2939-0.0000 ( 2123 PWs) bands (ev): -3.9957 -3.9957 -1.5950 -1.5950 3.7236 3.7236 4.6345 4.6345 4.8452 4.8452 5.4728 5.4728 6.1794 6.1794 6.8226 6.8226 7.0119 7.0119 7.2451 7.2451 8.9886 8.9886 9.3594 9.3594 10.2429 10.2429 13.3864 13.3864 14.5211 14.5211 k = 0.1636 0.2834-0.0000 ( 2119 PWs) bands (ev): -4.0554 -4.0554 -1.5861 -1.5861 3.6629 3.6629 4.6648 4.6648 4.9411 4.9411 5.4963 5.4963 6.2057 6.2057 6.8268 6.8268 7.0558 7.0558 7.2642 7.2642 9.0502 9.0502 9.4160 9.4160 10.3129 10.3129 13.4466 13.4466 14.4764 14.4764 k = 0.1576 0.2729-0.0000 ( 2121 PWs) bands (ev): -4.1136 -4.1136 -1.5786 -1.5786 3.6022 3.6022 4.6940 4.6940 5.0340 5.0340 5.5266 5.5266 6.2328 6.2328 6.8318 6.8318 7.1031 7.1031 7.2838 7.2838 9.1101 9.1101 9.4721 9.4721 10.3804 10.3804 13.5037 13.5037 14.4341 14.4341 k = 0.1515 0.2624-0.0000 ( 2131 PWs) bands (ev): -4.1703 -4.1703 -1.5726 -1.5726 3.5420 3.5420 4.7233 4.7233 5.1174 5.1174 5.5680 5.5680 6.2604 6.2604 6.8378 6.8378 7.1535 7.1535 7.3046 7.3046 9.1681 9.1681 9.5275 9.5275 10.4451 10.4451 13.5583 13.5583 14.3934 14.3934 k = 0.1455 0.2519-0.0000 ( 2131 PWs) bands (ev): -4.2252 -4.2252 -1.5679 -1.5679 3.4829 3.4829 4.7532 4.7532 5.1856 5.1856 5.6245 5.6245 6.2886 6.2886 6.8450 6.8450 7.2068 7.2068 7.3273 7.3273 9.2239 9.2239 9.5815 9.5815 10.5072 10.5072 13.6111 13.6111 14.3534 14.3534 k = 0.1394 0.2414-0.0000 ( 2123 PWs) bands (ev): -4.2784 -4.2784 -1.5644 -1.5644 3.4251 3.4251 4.7836 4.7836 5.2361 5.2361 5.6978 5.6978 6.3171 6.3171 6.8536 6.8536 7.2619 7.2619 7.3535 7.3535 9.2775 9.2775 9.6339 9.6339 10.5665 10.5665 13.6630 13.6630 14.3133 14.3133 k = 0.1333 0.2309-0.0000 ( 2119 PWs) bands (ev): -4.3298 -4.3298 -1.5620 -1.5620 3.3689 3.3689 4.8142 4.8142 5.2705 5.2705 5.7851 5.7851 6.3455 6.3455 6.8636 6.8636 7.3152 7.3152 7.3874 7.3874 9.3285 9.3285 9.6842 9.6842 10.6231 10.6231 13.7147 13.7147 14.2718 14.2718 k = 0.1273 0.2204-0.0000 ( 2123 PWs) bands (ev): -4.3792 -4.3792 -1.5607 -1.5607 3.3145 3.3145 4.8449 4.8449 5.2928 5.2928 5.8812 5.8812 6.3735 6.3735 6.8753 6.8753 7.3610 7.3610 7.4354 7.4354 9.3768 9.3768 9.7320 9.7320 10.6769 10.6769 13.7669 13.7669 14.2279 14.2279 k = 0.1212 0.2099-0.0000 ( 2131 PWs) bands (ev): -4.4268 -4.4268 -1.5603 -1.5603 3.2621 3.2621 4.8753 4.8753 5.3068 5.3068 5.9811 5.9811 6.4011 6.4011 6.8888 6.8888 7.3991 7.3991 7.4986 7.4986 9.4224 9.4224 9.7769 9.7769 10.7279 10.7279 13.8197 13.8197 14.1807 14.1807 k = 0.1152 0.1994-0.0000 ( 2131 PWs) bands (ev): -4.4723 -4.4723 -1.5607 -1.5607 3.2117 3.2117 4.9054 4.9054 5.3153 5.3153 6.0803 6.0803 6.4280 6.4280 6.9045 6.9045 7.4360 7.4360 7.5717 7.5717 9.4652 9.4652 9.8186 9.8186 10.7764 10.7764 13.8721 13.8721 14.1304 14.1304 k = 0.1091 0.1890-0.0000 ( 2131 PWs) bands (ev): -4.5157 -4.5157 -1.5618 -1.5618 3.1635 3.1635 4.9348 4.9348 5.3202 5.3202 6.1756 6.1756 6.4541 6.4541 6.9225 6.9225 7.4758 7.4758 7.6516 7.6516 9.5050 9.5050 9.8566 9.8566 10.8222 10.8222 13.9184 13.9184 14.0817 14.0817 k = 0.1030 0.1785-0.0000 ( 2127 PWs) bands (ev): -4.5570 -4.5570 -1.5635 -1.5635 3.1175 3.1175 4.9633 4.9633 5.3227 5.3227 6.2640 6.2640 6.4792 6.4792 6.9429 6.9429 7.5211 7.5211 7.7370 7.7370 9.5421 9.5421 9.8907 9.8907 10.8655 10.8655 13.9301 13.9301 14.0623 14.0623 k = 0.0970 0.1680-0.0000 ( 2127 PWs) bands (ev): -4.5962 -4.5962 -1.5657 -1.5657 3.0739 3.0739 4.9906 4.9906 5.3235 5.3235 6.3433 6.3433 6.5033 6.5033 6.9653 6.9653 7.5734 7.5734 7.8273 7.8273 9.5764 9.5764 9.9207 9.9207 10.9062 10.9062 13.8794 13.8794 14.0990 14.0990 k = 0.0909 0.1575-0.0000 ( 2127 PWs) bands (ev): -4.6332 -4.6332 -1.5683 -1.5683 3.0327 3.0327 5.0167 5.0167 5.3232 5.3232 6.4120 6.4120 6.5262 6.5262 6.9892 6.9892 7.6340 7.6340 7.9221 7.9221 9.6082 9.6082 9.9461 9.9461 10.9445 10.9445 13.7991 13.7991 14.1584 14.1584 k = 0.0848 0.1470-0.0000 ( 2135 PWs) bands (ev): -4.6680 -4.6680 -1.5713 -1.5713 2.9939 2.9939 5.0412 5.0412 5.3222 5.3222 6.4696 6.4696 6.5481 6.5481 7.0136 7.0136 7.7033 7.7033 8.0211 8.0211 9.6375 9.6375 9.9668 9.9668 10.9804 10.9804 13.7047 13.7047 14.2246 14.2246 k = 0.0788 0.1365-0.0000 ( 2143 PWs) bands (ev): -4.7005 -4.7005 -1.5744 -1.5744 2.9576 2.9576 5.0641 5.0641 5.3210 5.3210 6.5161 6.5161 6.5691 6.5691 7.0374 7.0374 7.7810 7.7810 8.1237 8.1237 9.6646 9.6646 9.9825 9.9825 11.0138 11.0138 13.6003 13.6003 14.2933 14.2933 k = 0.0727 0.1260-0.0000 ( 2139 PWs) bands (ev): -4.7307 -4.7307 -1.5777 -1.5777 2.9239 2.9239 5.0851 5.0851 5.3199 5.3199 6.5526 6.5526 6.5900 6.5900 7.0597 7.0597 7.8657 7.8657 8.2298 8.2298 9.6899 9.6899 9.9931 9.9931 11.0447 11.0447 13.4881 13.4881 14.3618 14.3618 k = 0.0667 0.1155-0.0000 ( 2139 PWs) bands (ev): -4.7585 -4.7585 -1.5810 -1.5810 2.8928 2.8928 5.1042 5.1042 5.3189 5.3189 6.5798 6.5798 6.6108 6.6108 7.0800 7.0800 7.9555 7.9555 8.3387 8.3387 9.7134 9.7134 9.9984 9.9984 11.0733 11.0733 13.3703 13.3703 14.4272 14.4272 k = 0.0606 0.1050-0.0000 ( 2139 PWs) bands (ev): -4.7841 -4.7841 -1.5842 -1.5842 2.8642 2.8642 5.1211 5.1211 5.3183 5.3183 6.6001 6.6001 6.6309 6.6309 7.0978 7.0978 8.0479 8.0479 8.4498 8.4498 9.7353 9.7353 9.9983 9.9983 11.0993 11.0993 13.2490 13.2490 14.4854 14.4854 k = 0.0545 0.0945-0.0000 ( 2139 PWs) bands (ev): -4.8072 -4.8072 -1.5874 -1.5874 2.8383 2.8383 5.1359 5.1359 5.3183 5.3183 6.6160 6.6160 6.6490 6.6490 7.1132 7.1132 8.1405 8.1405 8.5627 8.5627 9.7555 9.7555 9.9930 9.9930 11.1227 11.1227 13.1267 13.1267 14.5299 14.5299 k = 0.0485 0.0840-0.0000 ( 2135 PWs) bands (ev): -4.8280 -4.8280 -1.5904 -1.5904 2.8151 2.8151 5.1485 5.1485 5.3188 5.3188 6.6288 6.6288 6.6647 6.6647 7.1263 7.1263 8.2307 8.2307 8.6765 8.6765 9.7732 9.7732 9.9830 9.9830 11.1436 11.1436 13.0060 13.0060 14.5527 14.5527 k = 0.0424 0.0735-0.0000 ( 2127 PWs) bands (ev): -4.8464 -4.8464 -1.5932 -1.5932 2.7946 2.7946 5.1590 5.1590 5.3200 5.3200 6.6395 6.6395 6.6780 6.6780 7.1373 7.1373 8.3162 8.3162 8.7903 8.7903 9.7869 9.7869 9.9699 9.9699 11.1619 11.1619 12.8896 12.8896 14.5474 14.5474 k = 0.0364 0.0630-0.0000 ( 2127 PWs) bands (ev): -4.8623 -4.8623 -1.5957 -1.5957 2.7767 2.7767 5.1674 5.1674 5.3215 5.3215 6.6483 6.6483 6.6890 6.6890 7.1463 7.1463 8.3946 8.3946 8.9031 8.9031 9.7930 9.7930 9.9567 9.9567 11.1775 11.1775 12.7802 12.7802 14.5158 14.5158 k = 0.0303 0.0525-0.0000 ( 2127 PWs) bands (ev): -4.8759 -4.8759 -1.5979 -1.5979 2.7616 2.7616 5.1739 5.1739 5.3234 5.3234 6.6554 6.6554 6.6981 6.6981 7.1536 7.1536 8.4642 8.4642 9.0139 9.0139 9.7861 9.7861 9.9482 9.9482 11.1905 11.1905 12.6808 12.6808 14.4686 14.4686 k = 0.0242 0.0420-0.0000 ( 2123 PWs) bands (ev): -4.8869 -4.8869 -1.5998 -1.5998 2.7492 2.7492 5.1789 5.1789 5.3253 5.3253 6.6611 6.6611 6.7053 6.7053 7.1593 7.1593 8.5232 8.5232 9.1212 9.1212 9.7622 9.7622 9.9477 9.9477 11.2008 11.2008 12.5942 12.5942 14.4175 14.4175 k = 0.0182 0.0315-0.0000 ( 2123 PWs) bands (ev): -4.8956 -4.8956 -1.6013 -1.6013 2.7396 2.7396 5.1824 5.1824 5.3271 5.3271 6.6653 6.6653 6.7108 6.7108 7.1637 7.1637 8.5703 8.5703 9.2234 9.2234 9.7224 9.7224 9.9532 9.9532 11.2085 11.2085 12.5232 12.5232 14.3712 14.3712 k = 0.0121 0.0210-0.0000 ( 2123 PWs) bands (ev): -4.9017 -4.9017 -1.6023 -1.6023 2.7327 2.7327 5.1848 5.1848 5.3285 5.3285 6.6683 6.6683 6.7148 6.7148 7.1667 7.1667 8.6047 8.6047 9.3181 9.3181 9.6710 9.6710 9.9607 9.9607 11.2139 11.2139 12.4704 12.4704 14.3351 14.3351 k = 0.0061 0.0105-0.0000 ( 2127 PWs) bands (ev): -4.9054 -4.9054 -1.6030 -1.6030 2.7285 2.7285 5.1861 5.1861 5.3294 5.3294 6.6701 6.6701 6.7170 6.7170 7.1685 7.1685 8.6255 8.6255 9.3994 9.3994 9.6155 9.6155 9.9664 9.9664 11.2170 11.2170 12.4378 12.4378 14.3123 14.3123 k = 0.0000 0.0000 0.0000 ( 2127 PWs) bands (ev): -4.9067 -4.9067 -1.6032 -1.6032 2.7271 2.7271 5.1866 5.1866 5.3298 5.3298 6.6706 6.6706 6.7178 6.7178 7.1691 7.1691 8.6325 8.6325 9.4406 9.4406 9.5828 9.5828 9.9686 9.9686 11.2180 11.2180 12.4268 12.4268 14.3045 14.3045 k = 0.0000 0.0000 0.0000 ( 2127 PWs) bands (ev): -4.9067 -4.9067 -1.6032 -1.6032 2.7271 2.7271 5.1866 5.1866 5.3298 5.3298 6.6706 6.6706 6.7178 6.7178 7.1691 7.1691 8.6325 8.6325 9.4406 9.4406 9.5828 9.5828 9.9686 9.9686 11.2180 11.2180 12.4268 12.4268 14.3045 14.3045 k = 0.0000 0.0000 0.0121 ( 2127 PWs) bands (ev): -4.9054 -4.9054 -1.6080 -1.6080 2.7339 2.7339 5.1869 5.1869 5.3300 5.3300 6.6706 6.6706 6.7177 6.7177 7.1691 7.1691 8.6304 8.6304 9.4376 9.4376 9.5850 9.5850 9.9721 9.9721 11.2102 11.2102 12.4284 12.4284 14.3081 14.3081 k = 0.0000 0.0000 0.0243 ( 2109 PWs) bands (ev): -4.9016 -4.9016 -1.6223 -1.6223 2.7540 2.7540 5.1880 5.1880 5.3308 5.3308 6.6707 6.6707 6.7178 6.7178 7.1690 7.1690 8.6244 8.6244 9.4288 9.4288 9.5914 9.5914 9.9825 9.9825 11.1867 11.1867 12.4335 12.4335 14.3188 14.3188 k = 0.0000 0.0000 0.0364 ( 2127 PWs) bands (ev): -4.8954 -4.8954 -1.6458 -1.6458 2.7870 2.7870 5.1895 5.1895 5.3319 5.3319 6.6705 6.6705 6.7174 6.7174 7.1685 7.1685 8.6145 8.6145 9.4150 9.4150 9.6018 9.6018 9.9991 9.9991 11.1482 11.1482 12.4419 12.4419 14.3360 14.3360 k = 0.0000 0.0000 0.0486 ( 2127 PWs) bands (ev): -4.8866 -4.8866 -1.6780 -1.6780 2.8327 2.8327 5.1917 5.1917 5.3335 5.3335 6.6703 6.6703 6.7171 6.7171 7.1682 7.1682 8.6011 8.6011 9.3969 9.3969 9.6159 9.6159 10.0209 10.0209 11.0956 11.0956 12.4538 12.4538 14.3590 14.3590 k = 0.0000 0.0000 0.0607 ( 2127 PWs) bands (ev): -4.8754 -4.8754 -1.7183 -1.7183 2.8903 2.8903 5.1945 5.1945 5.3355 5.3355 6.6701 6.6701 6.7166 6.7166 7.1678 7.1678 8.5845 8.5845 9.3756 9.3756 9.6332 9.6332 10.0470 10.0470 11.0298 11.0298 12.4691 12.4691 14.3871 14.3871 k = 0.0000 0.0000 0.0729 ( 2127 PWs) bands (ev): -4.8617 -4.8617 -1.7661 -1.7661 2.9591 2.9591 5.1979 5.1979 5.3379 5.3379 6.6698 6.6698 6.7161 6.7161 7.1672 7.1672 8.5653 8.5653 9.3519 9.3519 9.6530 9.6530 10.0765 10.0765 10.9523 10.9523 12.4879 12.4879 14.4191 14.4191 k = 0.0000 0.0000 0.0850 ( 2127 PWs) bands (ev): -4.8456 -4.8456 -1.8205 -1.8205 3.0383 3.0383 5.2019 5.2019 5.3407 5.3407 6.6695 6.6695 6.7154 6.7154 7.1664 7.1664 8.5437 8.5437 9.3266 9.3266 9.6747 9.6747 10.1086 10.1086 10.8645 10.8645 12.5101 12.5101 14.4541 14.4541 k = 0.0000 0.0000 0.0972 ( 2127 PWs) bands (ev): -4.8270 -4.8270 -1.8809 -1.8809 3.1269 3.1269 5.2064 5.2064 5.3439 5.3439 6.6692 6.6692 6.7147 6.7147 7.1655 7.1655 8.5204 8.5204 9.3001 9.3001 9.6975 9.6975 10.1428 10.1428 10.7679 10.7679 12.5358 12.5358 14.4910 14.4910 k = 0.0000 0.0000 0.1093 ( 2127 PWs) bands (ev): -4.8060 -4.8060 -1.9463 -1.9463 3.2242 3.2242 5.2114 5.2114 5.3474 5.3474 6.6688 6.6688 6.7140 6.7140 7.1643 7.1643 8.4956 8.4956 9.2731 9.2731 9.7205 9.7205 10.1784 10.1784 10.6643 10.6643 12.5649 12.5649 14.5289 14.5289 k = 0.0000 0.0000 0.1215 ( 2115 PWs) bands (ev): -4.7826 -4.7826 -2.0160 -2.0160 3.3293 3.3293 5.2169 5.2169 5.3513 5.3513 6.6686 6.6686 6.7133 6.7133 7.1629 7.1629 8.4697 8.4697 9.2458 9.2458 9.7422 9.7422 10.2151 10.2151 10.5560 10.5560 12.5973 12.5973 14.5668 14.5668 k = 0.0000 0.0000 0.1336 ( 2121 PWs) bands (ev): -4.7569 -4.7569 -2.0894 -2.0894 3.4414 3.4414 5.2228 5.2228 5.3553 5.3553 6.6682 6.6682 6.7124 6.7124 7.1609 7.1609 8.4431 8.4431 9.2186 9.2186 9.7606 9.7606 10.2525 10.2525 10.4456 10.4456 12.6330 12.6330 14.6035 14.6035 k = 0.0000 0.0000 0.1458 ( 2121 PWs) bands (ev): -4.7289 -4.7289 -2.1656 -2.1656 3.5595 3.5595 5.2291 5.2291 5.3596 5.3596 6.6679 6.6679 6.7115 6.7115 7.1585 7.1585 8.4160 8.4160 9.1918 9.1918 9.7719 9.7719 10.2902 10.2902 10.3377 10.3377 12.6719 12.6719 14.6372 14.6372 k = 0.0000 0.0000 0.1579 ( 2115 PWs) bands (ev): -4.6986 -4.6986 -2.2441 -2.2441 3.6830 3.6830 5.2357 5.2357 5.3640 5.3640 6.6675 6.6675 6.7106 6.7106 7.1558 7.1558 8.3888 8.3888 9.1654 9.1654 9.7692 9.7692 10.2398 10.2398 10.3279 10.3279 12.7138 12.7138 14.6637 14.6637 k = 0.0000 0.0000 0.1701 ( 2109 PWs) bands (ev): -4.6662 -4.6662 -2.3243 -2.3243 3.8109 3.8109 5.2428 5.2428 5.3686 5.3686 6.6673 6.6673 6.7098 6.7098 7.1523 7.1523 8.3617 8.3617 9.1398 9.1398 9.7417 9.7417 10.1634 10.1634 10.3655 10.3655 12.7587 12.7587 14.6691 14.6691 k = 0.0000 0.0000 0.1822 ( 2109 PWs) bands (ev): -4.6316 -4.6316 -2.4056 -2.4056 3.9426 3.9426 5.2501 5.2501 5.3732 5.3732 6.6670 6.6670 6.7088 6.7088 7.1479 7.1479 8.3348 8.3348 9.1151 9.1151 9.6799 9.6799 10.1188 10.1188 10.4025 10.4025 12.8062 12.8062 14.6421 14.6421 k = 0.0000 0.0000 0.1944 ( 2115 PWs) bands (ev): -4.5951 -4.5951 -2.4875 -2.4875 4.0773 4.0773 5.2578 5.2578 5.3778 5.3778 6.6668 6.6668 6.7079 6.7079 7.1425 7.1425 8.3083 8.3083 9.0913 9.0913 9.5867 9.5867 10.1036 10.1036 10.4388 10.4388 12.8563 12.8563 14.6007 14.6007 k = 0.0000 0.0000 0.2065 ( 2115 PWs) bands (ev): -4.5566 -4.5566 -2.5695 -2.5695 4.2139 4.2139 5.2659 5.2659 5.3824 5.3824 6.6666 6.6666 6.7070 6.7070 7.1360 7.1360 8.2825 8.2825 9.0687 9.0687 9.4737 9.4737 10.1071 10.1071 10.4741 10.4741 12.9086 12.9086 14.5564 14.5564 k = 0.0000 0.0000 0.2187 ( 2127 PWs) bands (ev): -4.5164 -4.5164 -2.6511 -2.6511 4.3517 4.3517 5.2744 5.2744 5.3868 5.3868 6.6665 6.6665 6.7060 6.7060 7.1280 7.1280 8.2575 8.2575 9.0473 9.0473 9.3506 9.3506 10.1203 10.1203 10.5082 10.5082 12.9628 12.9628 14.5125 14.5125 k = 0.0000 0.0000 0.2308 ( 2127 PWs) bands (ev): -4.4746 -4.4746 -2.7319 -2.7319 4.4894 4.4894 5.2838 5.2838 5.3912 5.3912 6.6665 6.6665 6.7052 6.7052 7.1182 7.1182 8.2333 8.2333 9.0272 9.0272 9.2235 9.2235 10.1383 10.1383 10.5408 10.5408 13.0185 13.0185 14.4703 14.4703 k = 0.0000 0.0000 0.2430 ( 2138 PWs) bands (ev): -4.4315 -4.4315 -2.8114 -2.8114 4.6256 4.6256 5.2944 5.2944 5.3953 5.3953 6.6664 6.6664 6.7043 6.7043 7.1063 7.1063 8.2100 8.2100 9.0086 9.0086 9.0962 9.0962 10.1582 10.1582 10.5716 10.5716 13.0753 13.0753 14.4304 14.4304 k = 0.0000 0.0000 0.2551 ( 2126 PWs) bands (ev): -4.3874 -4.3874 -2.8890 -2.8890 4.7583 4.7583 5.3071 5.3071 5.3994 5.3994 6.6668 6.6668 6.7037 6.7037 7.0918 7.0918 8.1877 8.1877 8.9717 8.9717 8.9915 8.9915 10.1785 10.1785 10.6005 10.6005 13.1324 13.1324 14.3932 14.3932 k = 0.0000 0.0000 0.2673 ( 2114 PWs) bands (ev): -4.3426 -4.3426 -2.9642 -2.9642 4.8844 4.8844 5.3237 5.3237 5.4031 5.4031 6.6673 6.6673 6.7032 6.7032 7.0744 7.0744 8.1663 8.1663 8.8524 8.8524 8.9759 8.9759 10.1983 10.1983 10.6271 10.6271 13.1892 13.1892 14.3591 14.3591 k = 0.0000 0.0000 0.2794 ( 2120 PWs) bands (ev): -4.2978 -4.2978 -3.0362 -3.0362 4.9987 4.9987 5.3475 5.3475 5.4065 5.4065 6.6678 6.6678 6.7025 6.7025 7.0537 7.0537 8.1458 8.1458 8.7409 8.7409 8.9620 8.9620 10.2168 10.2168 10.6513 10.6513 13.2447 13.2447 14.3284 14.3284 k = 0.0000 0.0000 0.2916 ( 2132 PWs) bands (ev): -4.2536 -4.2536 -3.1041 -3.1041 5.0933 5.0933 5.3846 5.3846 5.4094 5.4094 6.6684 6.6684 6.7018 6.7018 7.0295 7.0295 8.1260 8.1260 8.6397 8.6397 8.9498 8.9498 10.2337 10.2337 10.6727 10.6727 13.2978 13.2978 14.3012 14.3012 k = 0.0000 0.0000 0.3037 ( 2132 PWs) bands (ev): -4.2112 -4.2112 -3.1669 -3.1669 5.1604 5.1604 5.4120 5.4120 5.4404 5.4404 6.6695 6.6695 6.7014 6.7014 7.0021 7.0021 8.1071 8.1071 8.5513 8.5513 8.9394 8.9394 10.2485 10.2485 10.6913 10.6913 13.3471 13.3471 14.2779 14.2779 k = 0.0000 0.0000 0.3159 ( 2132 PWs) bands (ev): -4.1718 -4.1718 -3.2231 -3.2231 5.2008 5.2008 5.4142 5.4142 5.5105 5.5105 6.6709 6.6709 6.7010 6.7010 6.9726 6.9726 8.0891 8.0891 8.4778 8.4778 8.9309 8.9309 10.2609 10.2609 10.7068 10.7068 13.3910 13.3910 14.2586 14.2586 k = 0.0000 0.0000 0.3280 ( 2120 PWs) bands (ev): -4.1373 -4.1373 -3.2706 -3.2706 5.2235 5.2235 5.4160 5.4160 5.5820 5.5820 6.6727 6.6727 6.7008 6.7008 6.9430 6.9430 8.0728 8.0728 8.4207 8.4207 8.9242 8.9242 10.2708 10.2708 10.7190 10.7190 13.4278 13.4278 14.2434 14.2434 k = 0.0000 0.0000 0.3402 ( 2120 PWs) bands (ev): -4.1101 -4.1101 -3.3073 -3.3073 5.2361 5.2361 5.4172 5.4172 5.6424 5.6424 6.6746 6.6746 6.7006 6.7006 6.9167 6.9167 8.0594 8.0594 8.3806 8.3806 8.9193 8.9193 10.2780 10.2780 10.7278 10.7278 13.4558 13.4558 14.2325 14.2325 k = 0.0000 0.0000 0.3523 ( 2120 PWs) bands (ev): -4.0923 -4.0923 -3.3307 -3.3307 5.2425 5.2425 5.4180 5.4180 5.6825 5.6825 6.6763 6.6763 6.7005 6.7005 6.8982 6.8982 8.0504 8.0504 8.3569 8.3569 8.9164 8.9164 10.2824 10.2824 10.7331 10.7331 13.4733 13.4733 14.2259 14.2259 k = 0.0000 0.0000 0.3645 ( 2120 PWs) bands (ev): -4.0862 -4.0862 -3.3387 -3.3387 5.2445 5.2445 5.4182 5.4182 5.6966 5.6966 6.6769 6.6769 6.7004 6.7004 6.8914 6.8914 8.0472 8.0472 8.3491 8.3491 8.9155 8.9155 10.2838 10.2838 10.7349 10.7349 13.4793 13.4793 14.2237 14.2237 k = 0.0000 0.0000 0.3645 ( 2120 PWs) bands (ev): -4.0862 -4.0862 -3.3387 -3.3387 5.2445 5.2445 5.4182 5.4182 5.6966 5.6966 6.6769 6.6769 6.7004 6.7004 6.8914 6.8914 8.0472 8.0472 8.3491 8.3491 8.9155 8.9155 10.2838 10.2838 10.7349 10.7349 13.4793 13.4793 14.2237 14.2237 k = 0.0106 0.0061 0.3645 ( 2120 PWs) bands (ev): -4.0850 -4.0850 -3.3378 -3.3378 5.2426 5.2426 5.4162 5.4162 5.6963 5.6963 6.6760 6.6760 6.6980 6.6980 6.8965 6.8965 8.0318 8.0318 8.3580 8.3580 8.9166 8.9166 10.2779 10.2779 10.7266 10.7266 13.4886 13.4886 14.2226 14.2226 k = 0.0213 0.0123 0.3645 ( 2120 PWs) bands (ev): -4.0814 -4.0814 -3.3351 -3.3351 5.2368 5.2368 5.4105 5.4105 5.6957 5.6957 6.6730 6.6730 6.6914 6.6914 6.9110 6.9110 7.9910 7.9910 8.3797 8.3797 8.9198 8.9198 10.2600 10.2600 10.7025 10.7025 13.5156 13.5156 14.2103 14.2103 k = 0.0319 0.0184 0.3645 ( 2120 PWs) bands (ev): -4.0754 -4.0754 -3.3305 -3.3305 5.2261 5.2261 5.4022 5.4022 5.6946 5.6946 6.6671 6.6671 6.6823 6.6823 6.9334 6.9334 7.9338 7.9338 8.4059 8.4059 8.9249 8.9249 10.2302 10.2302 10.6646 10.6646 13.5569 13.5569 14.1843 14.1843 k = 0.0426 0.0246 0.3645 ( 2120 PWs) bands (ev): -4.0670 -4.0670 -3.3242 -3.3242 5.2096 5.2096 5.3928 5.3928 5.6932 5.6932 6.6567 6.6567 6.6730 6.6730 6.9619 6.9619 7.8673 7.8673 8.4309 8.4309 8.9312 8.9312 10.1885 10.1885 10.6156 10.6156 13.6061 13.6061 14.1547 14.1547 k = 0.0532 0.0307 0.3645 ( 2128 PWs) bands (ev): -4.0563 -4.0563 -3.3160 -3.3160 5.1859 5.1859 5.3841 5.3841 5.6913 5.6913 6.6409 6.6409 6.6644 6.6644 6.9946 6.9946 7.7963 7.7963 8.4518 8.4518 8.9377 8.9377 10.1352 10.1352 10.5590 10.5590 13.6524 13.6524 14.1345 14.1345 k = 0.0638 0.0369 0.3645 ( 2118 PWs) bands (ev): -4.0432 -4.0432 -3.3061 -3.3061 5.1549 5.1549 5.3773 5.3773 5.6889 5.6889 6.6208 6.6208 6.6557 6.6557 7.0294 7.0294 7.7248 7.7248 8.4676 8.4676 8.9434 8.9434 10.0711 10.0711 10.4978 10.4978 13.6803 13.6803 14.1397 14.1397 k = 0.0745 0.0430 0.3645 ( 2118 PWs) bands (ev): -4.0277 -4.0277 -3.2945 -3.2945 5.1166 5.1166 5.3726 5.3726 5.6855 5.6855 6.5963 6.5963 6.6460 6.6460 7.0639 7.0639 7.6569 7.6569 8.4780 8.4780 8.9466 8.9466 9.9978 9.9978 10.4344 10.4344 13.6773 13.6773 14.1826 14.1826 k = 0.0851 0.0491 0.3645 ( 2122 PWs) bands (ev): -4.0099 -4.0099 -3.2811 -3.2811 5.0718 5.0718 5.3698 5.3698 5.6807 5.6807 6.5673 6.5673 6.6352 6.6352 7.0945 7.0945 7.5974 7.5974 8.4833 8.4833 8.9453 8.9453 9.9178 9.9178 10.3707 10.3707 13.6454 13.6454 14.2604 14.2604 k = 0.0957 0.0553 0.3645 ( 2122 PWs) bands (ev): -3.9899 -3.9899 -3.2660 -3.2660 5.0216 5.0216 5.3687 5.3687 5.6738 5.6738 6.5334 6.5334 6.6234 6.6234 7.1166 7.1166 7.5525 7.5525 8.4838 8.4838 8.9374 8.9374 9.8344 9.8344 10.3074 10.3074 13.5952 13.5952 14.3615 14.3615 k = 0.1064 0.0614 0.3645 ( 2126 PWs) bands (ev): -3.9675 -3.9675 -3.2492 -3.2492 4.9668 4.9668 5.3688 5.3688 5.6637 5.6637 6.4943 6.4943 6.6106 6.6106 7.1250 7.1250 7.5285 7.5285 8.4801 8.4801 8.9203 8.9203 9.7517 9.7517 10.2453 10.2453 13.5355 13.5355 14.4753 14.4753 k = 0.1170 0.0676 0.3645 ( 2126 PWs) bands (ev): -3.9430 -3.9430 -3.2308 -3.2308 4.9082 4.9082 5.3694 5.3694 5.6496 5.6496 6.4508 6.4508 6.5969 6.5969 7.1178 7.1178 7.5283 7.5283 8.4726 8.4726 8.8910 8.8910 9.6739 9.6739 10.1845 10.1845 13.4715 13.4715 14.5923 14.5923 k = 0.1277 0.0737 0.3645 ( 2130 PWs) bands (ev): -3.9162 -3.9162 -3.2109 -3.2109 4.8465 4.8465 5.3700 5.3700 5.6299 5.6299 6.4040 6.4040 6.5826 6.5826 7.0984 7.0984 7.5484 7.5484 8.4617 8.4617 8.8474 8.8474 9.6049 9.6049 10.1254 10.1254 13.4061 13.4061 14.6983 14.6983 k = 0.1383 0.0798 0.3645 ( 2126 PWs) bands (ev): -3.8873 -3.8873 -3.1894 -3.1894 4.7820 4.7820 5.3696 5.3696 5.6034 5.6034 6.3565 6.3565 6.5676 6.5676 7.0731 7.0731 7.5825 7.5825 8.4477 8.4477 8.7882 8.7882 9.5473 9.5473 10.0680 10.0680 13.3413 13.3413 14.7604 14.7604 k = 0.1489 0.0860 0.3645 ( 2122 PWs) bands (ev): -3.8562 -3.8562 -3.1665 -3.1665 4.7154 4.7154 5.3665 5.3665 5.5697 5.5697 6.3107 6.3107 6.5523 6.5523 7.0467 7.0467 7.6246 7.6246 8.4308 8.4308 8.7142 8.7142 9.5017 9.5017 10.0128 10.0128 13.2783 13.2783 14.7500 14.7500 k = 0.1596 0.0921 0.3645 ( 2134 PWs) bands (ev): -3.8232 -3.8232 -3.1421 -3.1421 4.6467 4.6467 5.3567 5.3567 5.5310 5.5310 6.2697 6.2697 6.5366 6.5366 7.0217 7.0217 7.6704 7.6704 8.4109 8.4109 8.6283 8.6283 9.4670 9.4670 9.9599 9.9599 13.2176 13.2176 14.6966 14.6966 k = 0.1702 0.0983 0.3645 ( 2138 PWs) bands (ev): -3.7881 -3.7881 -3.1164 -3.1164 4.5764 4.5764 5.3322 5.3322 5.4944 5.4944 6.2354 6.2354 6.5210 6.5210 6.9992 6.9992 7.7171 7.7171 8.3867 8.3867 8.5359 8.5359 9.4410 9.4410 9.9097 9.9097 13.1601 13.1601 14.6292 14.6292 k = 0.1809 0.1044 0.3645 ( 2138 PWs) bands (ev): -3.7510 -3.7510 -3.0895 -3.0895 4.5044 4.5044 5.2835 5.2835 5.4699 5.4699 6.2089 6.2089 6.5056 6.5056 6.9793 6.9793 7.7619 7.7619 8.3503 8.3503 8.4488 8.4488 9.4215 9.4215 9.8625 9.8625 13.1060 13.1060 14.5586 14.5586 k = 0.1915 0.1106 0.3645 ( 2142 PWs) bands (ev): -3.7121 -3.7121 -3.0613 -3.0613 4.4310 4.4310 5.2106 5.2106 5.4587 5.4587 6.1899 6.1899 6.4906 6.4906 6.9620 6.9620 7.8024 7.8024 8.2804 8.2804 8.3930 8.3930 9.4064 9.4064 9.8186 9.8186 13.0556 13.0556 14.4886 14.4886 k = 0.2021 0.1167 0.3645 ( 2142 PWs) bands (ev): -3.6715 -3.6715 -3.0321 -3.0321 4.3563 4.3563 5.1209 5.1209 5.4556 5.4556 6.1774 6.1774 6.4762 6.4762 6.9469 6.9469 7.8355 7.8355 8.1837 8.1837 8.3663 8.3663 9.3943 9.3943 9.7784 9.7784 13.0093 13.0093 14.4209 14.4209 k = 0.2128 0.1228 0.3645 ( 2138 PWs) bands (ev): -3.6291 -3.6291 -3.0019 -3.0019 4.2802 4.2802 5.0205 5.0205 5.4563 5.4563 6.1704 6.1704 6.4626 6.4626 6.9336 6.9336 7.8562 7.8562 8.0828 8.0828 8.3521 8.3521 9.3843 9.3843 9.7420 9.7420 12.9672 12.9672 14.3563 14.3563 k = 0.2234 0.1290 0.3645 ( 2138 PWs) bands (ev): -3.5850 -3.5850 -2.9708 -2.9708 4.2028 4.2028 4.9134 4.9134 5.4589 5.4589 6.1675 6.1675 6.4500 6.4500 6.9219 6.9219 7.8537 7.8537 7.9927 7.9927 8.3470 8.3470 9.3754 9.3754 9.7099 9.7099 12.9294 12.9294 14.2953 14.2953 k = 0.2340 0.1351 0.3645 ( 2138 PWs) bands (ev): -3.5395 -3.5395 -2.9389 -2.9389 4.1239 4.1239 4.8024 4.8024 5.4624 5.4624 6.1675 6.1675 6.4385 6.4385 6.9116 6.9116 7.8056 7.8056 7.9370 7.9370 8.3509 8.3509 9.3674 9.3674 9.6823 9.6823 12.8961 12.8961 14.2380 14.2380 k = 0.2447 0.1413 0.3645 ( 2146 PWs) bands (ev): -3.4926 -3.4926 -2.9064 -2.9064 4.0435 4.0435 4.6895 4.6895 5.4662 5.4662 6.1696 6.1696 6.4283 6.4283 6.9022 6.9022 7.7203 7.7203 7.9087 7.9087 8.3626 8.3626 9.3596 9.3596 9.6596 9.6596 12.8673 12.8673 14.1845 14.1845 k = 0.2553 0.1474 0.3645 ( 2142 PWs) bands (ev): -3.4444 -3.4444 -2.8734 -2.8734 3.9616 3.9616 4.5764 4.5764 5.4701 5.4701 6.1730 6.1730 6.4197 6.4197 6.8938 6.8938 7.6264 7.6264 7.8819 7.8819 8.3802 8.3802 9.3519 9.3519 9.6421 9.6421 12.8431 12.8431 14.1350 14.1350 k = 0.2660 0.1536 0.3645 ( 2138 PWs) bands (ev): -3.3950 -3.3950 -2.8400 -2.8400 3.8781 3.8781 4.4645 4.4645 5.4737 5.4737 6.1770 6.1770 6.4125 6.4125 6.8862 6.8862 7.5337 7.5337 7.8500 7.8500 8.4012 8.4012 9.3440 9.3440 9.6300 9.6300 12.8235 12.8235 14.0894 14.0894 k = 0.2766 0.1597 0.3645 ( 2134 PWs) bands (ev): -3.3446 -3.3446 -2.8064 -2.8064 3.7928 3.7928 4.3549 4.3549 5.4768 5.4768 6.1809 6.1809 6.4069 6.4069 6.8791 6.8791 7.4453 7.4453 7.8129 7.8129 8.4230 8.4230 9.3357 9.3357 9.6235 9.6235 12.8086 12.8086 14.0477 14.0477 k = 0.2872 0.1658 0.3645 ( 2134 PWs) bands (ev): -3.2934 -3.2934 -2.7728 -2.7728 3.7057 3.7057 4.2486 4.2486 5.4795 5.4795 6.1841 6.1841 6.4029 6.4029 6.8724 6.8724 7.3625 7.3625 7.7715 7.7715 8.4439 8.4439 9.3271 9.3271 9.6227 9.6227 12.7984 12.7984 14.0097 14.0097 k = 0.2979 0.1720 0.3645 ( 2126 PWs) bands (ev): -3.2415 -3.2415 -2.7393 -2.7393 3.6170 3.6170 4.1464 4.1464 5.4815 5.4815 6.1860 6.1860 6.4005 6.4005 6.8661 6.8661 7.2867 7.2867 7.7269 7.7269 8.4626 8.4626 9.3182 9.3182 9.6273 9.6273 12.7928 12.7928 13.9755 13.9755 k = 0.3085 0.1781 0.3645 ( 2124 PWs) bands (ev): -3.1891 -3.1891 -2.7062 -2.7062 3.5269 3.5269 4.0488 4.0488 5.4829 5.4829 6.1861 6.1861 6.3998 6.3998 6.8599 6.8599 7.2186 7.2186 7.6798 7.6798 8.4783 8.4783 9.3091 9.3091 9.6369 9.6369 12.7918 12.7918 13.9449 13.9449 k = 0.3191 0.1843 0.3645 ( 2124 PWs) bands (ev): -3.1363 -3.1363 -2.6736 -2.6736 3.4357 3.4357 3.9563 3.9563 5.4835 5.4835 6.1837 6.1837 6.4010 6.4010 6.8536 6.8536 7.1589 7.1589 7.6309 7.6309 8.4906 8.4906 9.2999 9.2999 9.6512 9.6512 12.7953 12.7953 13.9178 13.9178 k = 0.3298 0.1904 0.3645 ( 2122 PWs) bands (ev): -3.0835 -3.0835 -2.6418 -2.6418 3.3441 3.3441 3.8690 3.8690 5.4834 5.4834 6.1783 6.1783 6.4041 6.4041 6.8472 6.8472 7.1082 7.1082 7.5808 7.5808 8.4992 8.4992 9.2908 9.2908 9.6694 9.6694 12.8032 12.8032 13.8940 13.8940 k = 0.3404 0.1965 0.3645 ( 2122 PWs) bands (ev): -3.0309 -3.0309 -2.6110 -2.6110 3.2528 3.2528 3.7869 3.7869 5.4827 5.4827 6.1692 6.1692 6.4096 6.4096 6.8406 6.8406 7.0666 7.0666 7.5298 7.5298 8.5044 8.5044 9.2819 9.2819 9.6908 9.6908 12.8155 12.8155 13.8733 13.8733 k = 0.3511 0.2027 0.3645 ( 2122 PWs) bands (ev): -2.9786 -2.9786 -2.5815 -2.5815 3.1625 3.1625 3.7100 3.7100 5.4813 5.4813 6.1565 6.1565 6.4177 6.4177 6.8337 6.8337 7.0339 7.0339 7.4783 7.4783 8.5064 8.5064 9.2734 9.2734 9.7146 9.7146 12.8318 12.8318 13.8555 13.8555 k = 0.3617 0.2088 0.3645 ( 2122 PWs) bands (ev): -2.9270 -2.9270 -2.5534 -2.5534 3.0742 3.0742 3.6382 3.6382 5.4794 5.4794 6.1402 6.1402 6.4286 6.4286 6.8270 6.8270 7.0095 7.0095 7.4267 7.4267 8.5056 8.5056 9.2653 9.2653 9.7401 9.7401 12.8521 12.8521 13.8405 13.8405 k = 0.3723 0.2150 0.3645 ( 2118 PWs) bands (ev): -2.8763 -2.8763 -2.5271 -2.5271 2.9886 2.9886 3.5714 3.5714 5.4771 5.4771 6.1209 6.1209 6.4423 6.4423 6.8206 6.8206 6.9922 6.9922 7.3752 7.3752 8.5024 8.5024 9.2578 9.2578 9.7666 9.7666 12.8760 12.8760 13.8278 13.8278 k = 0.3830 0.2211 0.3645 ( 2118 PWs) bands (ev): -2.8268 -2.8268 -2.5028 -2.5028 2.9066 2.9066 3.5096 3.5096 5.4744 5.4744 6.0994 6.0994 6.4587 6.4587 6.8148 6.8148 6.9806 6.9806 7.3239 7.3239 8.4973 8.4973 9.2508 9.2508 9.7934 9.7934 12.9032 12.9032 13.8174 13.8174 k = 0.3936 0.2273 0.3645 ( 2118 PWs) bands (ev): -2.7788 -2.7788 -2.4809 -2.4809 2.8289 2.8289 3.4527 3.4527 5.4714 5.4714 6.0767 6.0767 6.4778 6.4778 6.8098 6.8098 6.9735 6.9735 7.2731 7.2731 8.4908 8.4908 9.2444 9.2444 9.8197 9.8197 12.9331 12.9331 13.8088 13.8088 k = 0.4043 0.2334 0.3645 ( 2122 PWs) bands (ev): -2.7327 -2.7327 -2.4614 -2.4614 2.7563 2.7563 3.4008 3.4008 5.4683 5.4683 6.0535 6.0535 6.4993 6.4993 6.8058 6.8058 6.9698 6.9698 7.2231 7.2231 8.4834 8.4834 9.2386 9.2386 9.8451 9.8451 12.9654 12.9654 13.8018 13.8018 k = 0.4149 0.2395 0.3645 ( 2122 PWs) bands (ev): -2.6887 -2.6887 -2.4448 -2.4448 2.6894 2.6894 3.3539 3.3539 5.4652 5.4652 6.0309 6.0309 6.5232 6.5232 6.8025 6.8025 6.9684 6.9684 7.1740 7.1740 8.4754 8.4754 9.2334 9.2334 9.8691 9.8691 12.9992 12.9992 13.7959 13.7959 k = 0.4255 0.2457 0.3645 ( 2118 PWs) bands (ev): -2.6471 -2.6471 -2.4312 -2.4312 2.6288 2.6288 3.3122 3.3122 5.4622 5.4622 6.0095 6.0095 6.5492 6.5492 6.8000 6.8000 6.9685 6.9685 7.1261 7.1261 8.4673 8.4673 9.2289 9.2289 9.8912 9.8912 13.0337 13.0337 13.7910 13.7910 k = 0.4362 0.2518 0.3645 ( 2122 PWs) bands (ev): -2.6084 -2.6084 -2.4209 -2.4209 2.5751 2.5751 3.2756 3.2756 5.4593 5.4593 5.9900 5.9900 6.5771 6.5771 6.7980 6.7980 6.9690 6.9690 7.0801 7.0801 8.4595 8.4595 9.2249 9.2249 9.9110 9.9110 13.0680 13.0680 13.7867 13.7867 k = 0.4468 0.2580 0.3645 ( 2118 PWs) bands (ev): -2.5728 -2.5728 -2.4141 -2.4141 2.5287 2.5287 3.2445 3.2445 5.4567 5.4567 5.9727 5.9727 6.6067 6.6067 6.7963 6.7963 6.9685 6.9685 7.0372 7.0372 8.4523 8.4523 9.2216 9.2216 9.9283 9.9283 13.1007 13.1007 13.7828 13.7828 k = 0.4574 0.2641 0.3645 ( 2114 PWs) bands (ev): -2.5407 -2.5407 -2.4108 -2.4108 2.4902 2.4902 3.2188 3.2188 5.4545 5.4545 5.9582 5.9582 6.6376 6.6376 6.7947 6.7947 6.9613 6.9613 7.0033 7.0033 8.4460 8.4460 9.2189 9.2189 9.9427 9.9427 13.1306 13.1306 13.7792 13.7792 k = 0.4681 0.2702 0.3645 ( 2114 PWs) bands (ev): -2.5125 -2.5125 -2.4110 -2.4110 2.4598 2.4598 3.1986 3.1986 5.4527 5.4527 5.9467 5.9467 6.6693 6.6693 6.7929 6.7929 6.9361 6.9361 6.9898 6.9898 8.4408 8.4408 9.2168 9.2168 9.9542 9.9542 13.1562 13.1562 13.7760 13.7760 k = 0.4787 0.2764 0.3645 ( 2110 PWs) bands (ev): -2.4889 -2.4889 -2.4144 -2.4144 2.4379 2.4379 3.1842 3.1842 5.4514 5.4514 5.9383 5.9383 6.7005 6.7005 6.7901 6.7901 6.9039 6.9039 6.9876 6.9876 8.4370 8.4370 9.2153 9.2153 9.9625 9.9625 13.1759 13.1759 13.7734 13.7734 k = 0.4894 0.2825 0.3645 ( 2110 PWs) bands (ev): -2.4713 -2.4713 -2.4196 -2.4196 2.4247 2.4247 3.1755 3.1755 5.4506 5.4506 5.9333 5.9333 6.7283 6.7283 6.7849 6.7849 6.8778 6.8778 6.9875 6.9875 8.4347 8.4347 9.2144 9.2144 9.9675 9.9675 13.1883 13.1883 13.7717 13.7717 k = 0.5000 0.2887 0.3645 ( 2112 PWs) bands (ev): -2.4641 -2.4641 -2.4228 -2.4228 2.4203 2.4203 3.1726 3.1726 5.4503 5.4503 5.9315 5.9315 6.7424 6.7424 6.7801 6.7801 6.8673 6.8673 6.9875 6.9875 8.4339 8.4339 9.2141 9.2141 9.9692 9.9692 13.1926 13.1926 13.7711 13.7711 k = 0.5000 0.2887 0.3645 ( 2112 PWs) bands (ev): -2.4641 -2.4641 -2.4228 -2.4228 2.4203 2.4203 3.1726 3.1726 5.4503 5.4503 5.9315 5.9315 6.7424 6.7424 6.7801 6.7801 6.8673 6.8673 6.9875 6.9875 8.4339 8.4339 9.2141 9.2141 9.9692 9.9692 13.1926 13.1926 13.7711 13.7711 k = 0.4940 0.2990 0.3645 ( 2112 PWs) bands (ev): -2.4637 -2.4637 -2.4223 -2.4223 2.4217 2.4217 3.1733 3.1733 5.4494 5.4494 5.9277 5.9277 6.7185 6.7185 6.7941 6.7941 6.8675 6.8675 6.9925 6.9925 8.4144 8.4144 9.2322 9.2322 9.9757 9.9757 13.1968 13.1968 13.7782 13.7782 k = 0.4881 0.3093 0.3645 ( 2112 PWs) bands (ev): -2.4623 -2.4623 -2.4207 -2.4207 2.4260 2.4260 3.1754 3.1754 5.4465 5.4465 5.9159 5.9159 6.6756 6.6756 6.8096 6.8096 6.8680 6.8680 7.0061 7.0061 8.3608 8.3608 9.2817 9.2817 9.9952 9.9952 13.2097 13.2097 13.7996 13.7996 k = 0.4821 0.3196 0.3645 ( 2112 PWs) bands (ev): -2.4599 -2.4599 -2.4181 -2.4181 2.4330 2.4330 3.1789 3.1789 5.4417 5.4417 5.8956 5.8956 6.6268 6.6268 6.8187 6.8187 6.8683 6.8683 7.0248 7.0248 8.2837 8.2837 9.3522 9.3522 10.0267 10.0267 13.2312 13.2312 13.8351 13.8351 k = 0.4762 0.3299 0.3645 ( 2112 PWs) bands (ev): -2.4567 -2.4567 -2.4145 -2.4145 2.4430 2.4430 3.1837 3.1837 5.4349 5.4349 5.8655 5.8655 6.5765 6.5765 6.8227 6.8227 6.8681 6.8681 7.0454 7.0454 8.1922 8.1922 9.4348 9.4348 10.0689 10.0689 13.2615 13.2615 13.8843 13.8843 k = 0.4702 0.3402 0.3645 ( 2114 PWs) bands (ev): -2.4526 -2.4526 -2.4099 -2.4099 2.4557 2.4557 3.1898 3.1898 5.4257 5.4257 5.8245 5.8245 6.5280 6.5280 6.8232 6.8232 6.8674 6.8674 7.0655 7.0655 8.0929 8.0929 9.5232 9.5232 10.1203 10.1203 13.3010 13.3010 13.9471 13.9471 k = 0.4643 0.3505 0.3645 ( 2114 PWs) bands (ev): -2.4477 -2.4477 -2.4044 -2.4044 2.4712 2.4712 3.1972 3.1972 5.4138 5.4138 5.7720 5.7720 6.4841 6.4841 6.8213 6.8213 6.8662 6.8662 7.0839 7.0839 7.9902 7.9902 9.6138 9.6138 10.1788 10.1788 13.3497 13.3497 14.0228 14.0228 k = 0.4583 0.3608 0.3645 ( 2112 PWs) bands (ev): -2.4419 -2.4419 -2.3981 -2.3981 2.4896 2.4896 3.2058 3.2058 5.3985 5.3985 5.7085 5.7085 6.4463 6.4463 6.8170 6.8170 6.8647 6.8647 7.1000 7.1000 7.8871 7.8871 9.7041 9.7041 10.2427 10.2427 13.4080 13.4080 14.1108 14.1108 k = 0.4524 0.3712 0.3645 ( 2120 PWs) bands (ev): -2.4353 -2.4353 -2.3908 -2.3908 2.5107 2.5107 3.2156 3.2156 5.3784 5.3784 5.6358 5.6358 6.4153 6.4153 6.8102 6.8102 6.8629 6.8629 7.1139 7.1139 7.7858 7.7858 9.7928 9.7928 10.3099 10.3099 13.4760 13.4760 14.2104 14.2104 k = 0.4464 0.3815 0.3645 ( 2120 PWs) bands (ev): -2.4279 -2.4279 -2.3828 -2.3828 2.5345 2.5345 3.2263 3.2263 5.3504 5.3504 5.5585 5.5585 6.3907 6.3907 6.8006 6.8006 6.8610 6.8610 7.1255 7.1255 7.6883 7.6883 9.8791 9.8791 10.3785 10.3785 13.5537 13.5537 14.3206 14.3206 k = 0.4405 0.3918 0.3645 ( 2124 PWs) bands (ev): -2.4199 -2.4199 -2.3742 -2.3742 2.5611 2.5611 3.2380 3.2380 5.3081 5.3081 5.4849 5.4849 6.3719 6.3719 6.7878 6.7878 6.8590 6.8590 7.1351 7.1351 7.5963 7.5963 9.9623 9.9623 10.4469 10.4469 13.6411 13.6411 14.4399 14.4399 k = 0.4345 0.4021 0.3645 ( 2116 PWs) bands (ev): -2.4112 -2.4112 -2.3649 -2.3649 2.5904 2.5904 3.2504 3.2504 5.2432 5.2432 5.4252 5.4252 6.3577 6.3577 6.7714 6.7714 6.8571 6.8571 7.1428 7.1428 7.5115 7.5115 10.0423 10.0423 10.5138 10.5138 13.7379 13.7379 14.5664 14.5664 k = 0.4286 0.4124 0.3645 ( 2116 PWs) bands (ev): -2.4020 -2.4020 -2.3551 -2.3551 2.6224 2.6224 3.2636 3.2636 5.1558 5.1558 5.3810 5.3810 6.3472 6.3472 6.7507 6.7507 6.8552 6.8552 7.1489 7.1489 7.4351 7.4351 10.1187 10.1187 10.5778 10.5778 13.8437 13.8437 14.6976 14.6976 k = 0.4226 0.4227 0.3645 ( 2112 PWs) bands (ev): -2.3922 -2.3922 -2.3449 -2.3449 2.6570 2.6570 3.2771 3.2771 5.0543 5.0543 5.3454 5.3454 6.3396 6.3396 6.7256 6.7256 6.8534 6.8534 7.1533 7.1533 7.3684 7.3684 10.1916 10.1916 10.6382 10.6382 13.9578 13.9578 14.8292 14.8292 k = 0.4167 0.4330 0.3645 ( 2112 PWs) bands (ev): -2.3820 -2.3820 -2.3345 -2.3345 2.6941 2.6941 3.2910 3.2910 4.9457 4.9457 5.3130 5.3130 6.3342 6.3342 6.6961 6.6961 6.8515 6.8515 7.1562 7.1562 7.3122 7.3122 10.2609 10.2609 10.6942 10.6942 14.0793 14.0793 14.9555 14.9555 k = 0.4107 0.4433 0.3645 ( 2110 PWs) bands (ev): -2.3714 -2.3714 -2.3239 -2.3239 2.7338 2.7338 3.3050 3.3050 4.8338 4.8338 5.2812 5.2812 6.3305 6.3305 6.6629 6.6629 6.8497 6.8497 7.1572 7.1572 7.2667 7.2667 10.3264 10.3264 10.7456 10.7456 14.2070 14.2070 15.0700 15.0700 k = 0.4048 0.4536 0.3645 ( 2122 PWs) bands (ev): -2.3606 -2.3606 -2.3133 -2.3133 2.7759 2.7759 3.3188 3.3188 4.7208 4.7208 5.2492 5.2492 6.3280 6.3280 6.6269 6.6269 6.8477 6.8477 7.1558 7.1558 7.2319 7.2319 10.3882 10.3882 10.7920 10.7920 14.3397 14.3397 15.1678 15.1678 k = 0.3988 0.4639 0.3645 ( 2122 PWs) bands (ev): -2.3496 -2.3496 -2.3028 -2.3028 2.8203 2.8203 3.3323 3.3323 4.6082 4.6082 5.2166 5.2166 6.3264 6.3264 6.5900 6.5900 6.8459 6.8459 7.1512 7.1512 7.2079 7.2079 10.4463 10.4463 10.8334 10.8334 14.4756 14.4756 15.2492 15.2492 k = 0.3929 0.4743 0.3645 ( 2118 PWs) bands (ev): -2.3385 -2.3385 -2.2927 -2.2927 2.8669 2.8669 3.3451 3.3451 4.4972 4.4972 5.1837 5.1837 6.3254 6.3254 6.5535 6.5535 6.8440 6.8440 7.1430 7.1430 7.1937 7.1937 10.5004 10.5004 10.8701 10.8701 14.6131 14.6131 15.3179 15.3179 k = 0.3869 0.4846 0.3645 ( 2114 PWs) bands (ev): -2.3275 -2.3275 -2.2830 -2.2830 2.9154 2.9154 3.3571 3.3571 4.3887 4.3887 5.1509 5.1509 6.3248 6.3248 6.5189 6.5189 6.8422 6.8422 7.1330 7.1330 7.1862 7.1862 10.5504 10.5504 10.9020 10.9020 14.7503 14.7503 15.3779 15.3779 k = 0.3810 0.4949 0.3645 ( 2112 PWs) bands (ev): -2.3166 -2.3166 -2.2740 -2.2740 2.9656 2.9656 3.3679 3.3679 4.2835 4.2835 5.1187 5.1187 6.3240 6.3240 6.4873 6.4873 6.8405 6.8405 7.1238 7.1238 7.1820 7.1820 10.5961 10.5961 10.9296 10.9296 14.8851 14.8851 15.4316 15.4316 k = 0.3750 0.5052 0.3645 ( 2112 PWs) bands (ev): -2.3059 -2.3059 -2.2658 -2.2658 3.0172 3.0172 3.3775 3.3775 4.1825 4.1825 5.0878 5.0878 6.3230 6.3230 6.4595 6.4595 6.8387 6.8387 7.1162 7.1162 7.1792 7.1792 10.6372 10.6372 10.9532 10.9532 15.0155 15.0155 15.4802 15.4802 k = 0.3690 0.5155 0.3645 ( 2108 PWs) bands (ev): -2.2957 -2.2957 -2.2586 -2.2586 3.0693 3.0693 3.3858 3.3858 4.0865 4.0865 5.0591 5.0591 6.3215 6.3215 6.4362 6.4362 6.8371 6.8371 7.1106 7.1106 7.1769 7.1769 10.6735 10.6735 10.9730 10.9730 15.1397 15.1397 15.5239 15.5239 k = 0.3631 0.5258 0.3645 ( 2112 PWs) bands (ev): -2.2860 -2.2860 -2.2528 -2.2528 3.1211 3.1211 3.3931 3.3931 3.9967 3.9967 5.0334 5.0334 6.3193 6.3193 6.4177 6.4177 6.8356 6.8356 7.1066 7.1066 7.1748 7.1748 10.7047 10.7047 10.9894 10.9894 15.2558 15.2558 15.5619 15.5619 k = 0.3571 0.5361 0.3645 ( 2112 PWs) bands (ev): -2.2769 -2.2769 -2.2483 -2.2483 3.1706 3.1706 3.4000 3.4000 3.9142 3.9142 5.0112 5.0112 6.3165 6.3165 6.4038 6.4038 6.8342 6.8342 7.1040 7.1040 7.1729 7.1729 10.7304 10.7304 11.0027 11.0027 15.3621 15.3621 15.5931 15.5931 k = 0.3512 0.5464 0.3645 ( 2116 PWs) bands (ev): -2.2686 -2.2686 -2.2455 -2.2455 3.2149 3.2149 3.4078 3.4078 3.8411 3.8411 4.9933 4.9933 6.3133 6.3133 6.3943 6.3943 6.8331 6.8331 7.1025 7.1025 7.1711 7.1711 10.7504 10.7504 11.0132 11.0132 15.4568 15.4568 15.6160 15.6160 k = 0.3452 0.5567 0.3645 ( 2122 PWs) bands (ev): -2.2612 -2.2612 -2.2446 -2.2446 3.2494 3.2494 3.4181 3.4181 3.7807 3.7807 4.9802 4.9802 6.3104 6.3104 6.3882 6.3882 6.8321 6.8321 7.1018 7.1018 7.1696 7.1696 10.7646 10.7646 11.0208 11.0208 15.5367 15.5367 15.6294 15.6294 k = 0.3393 0.5670 0.3645 ( 2130 PWs) bands (ev): -2.2550 -2.2550 -2.2456 -2.2456 3.2700 3.2700 3.4296 3.4296 3.7389 3.7389 4.9722 4.9722 6.3084 6.3084 6.3849 6.3849 6.8316 6.8316 7.1016 7.1016 7.1685 7.1685 10.7730 10.7730 11.0255 11.0255 15.5960 15.5960 15.6328 15.6328 k = 0.3333 0.5774 0.3645 ( 2142 PWs) bands (ev): -2.2512 -2.2512 -2.2475 -2.2475 3.2762 3.2762 3.4354 3.4354 3.7235 3.7235 4.9695 4.9695 6.3077 6.3077 6.3838 6.3838 6.8313 6.8313 7.1015 7.1015 7.1680 7.1680 10.7757 10.7757 11.0272 11.0272 15.6217 15.6217 15.6299 15.6299 k = 0.3333 0.5774 0.3645 ( 2142 PWs) bands (ev): -2.2512 -2.2512 -2.2475 -2.2475 3.2762 3.2762 3.4354 3.4354 3.7235 3.7235 4.9695 4.9695 6.3077 6.3077 6.3838 6.3838 6.8313 6.8313 7.1015 7.1015 7.1680 7.1680 10.7757 10.7757 11.0272 11.0272 15.6217 15.6217 15.6299 15.6299 k = 0.3273 0.5669 0.3645 ( 2126 PWs) bands (ev): -2.2557 -2.2557 -2.2450 -2.2450 3.2711 3.2711 3.4285 3.4285 3.7392 3.7392 4.9723 4.9723 6.3084 6.3084 6.3850 6.3850 6.8316 6.8316 7.1015 7.1015 7.1686 7.1686 10.7730 10.7730 11.0254 11.0254 15.6089 15.6089 15.6200 15.6200 k = 0.3212 0.5564 0.3645 ( 2118 PWs) bands (ev): -2.2641 -2.2641 -2.2427 -2.2427 3.2584 3.2584 3.4111 3.4111 3.7809 3.7809 4.9804 4.9804 6.3101 6.3101 6.3884 6.3884 6.8324 6.8324 7.1010 7.1010 7.1704 7.1704 10.7651 10.7651 11.0195 11.0195 15.5788 15.5788 15.5926 15.5926 k = 0.3152 0.5459 0.3645 ( 2114 PWs) bands (ev): -2.2756 -2.2756 -2.2418 -2.2418 3.2412 3.2412 3.3902 3.3902 3.8389 3.8389 4.9937 4.9937 6.3122 6.3122 6.3946 6.3946 6.8336 6.8336 7.0997 7.0997 7.1736 7.1736 10.7525 10.7525 11.0094 11.0094 15.5268 15.5268 15.5679 15.5679 k = 0.3091 0.5354 0.3645 ( 2114 PWs) bands (ev): -2.2899 -2.2899 -2.2426 -2.2426 3.2226 3.2226 3.3701 3.3701 3.9067 3.9067 5.0118 5.0118 6.3138 6.3138 6.4042 6.4042 6.8355 6.8355 7.0977 7.0977 7.1782 7.1782 10.7355 10.7355 10.9945 10.9945 15.4655 15.4655 15.5436 15.5436 k = 0.3030 0.5249 0.3645 ( 2110 PWs) bands (ev): -2.3074 -2.3074 -2.2452 -2.2452 3.2051 3.2051 3.3524 3.3524 3.9806 3.9806 5.0343 5.0343 6.3145 6.3145 6.4179 6.4179 6.8381 6.8381 7.0950 7.0950 7.1843 7.1843 10.7145 10.7145 10.9747 10.9747 15.3995 15.3995 15.5205 15.5205 k = 0.2970 0.5144 0.3645 ( 2114 PWs) bands (ev): -2.3279 -2.3279 -2.2497 -2.2497 3.1906 3.1906 3.3378 3.3378 4.0586 4.0586 5.0607 5.0607 6.3138 6.3138 6.4358 6.4358 6.8412 6.8412 7.0916 7.0916 7.1918 7.1918 10.6899 10.6899 10.9499 10.9499 15.3308 15.3308 15.4994 15.4994 k = 0.2909 0.5039 0.3645 ( 2118 PWs) bands (ev): -2.3515 -2.3515 -2.2561 -2.2561 3.1806 3.1806 3.3264 3.3264 4.1396 4.1396 5.0906 5.0906 6.3120 6.3120 6.4579 6.4579 6.8452 6.8452 7.0879 7.0879 7.2006 7.2006 10.6619 10.6619 10.9202 10.9202 15.2604 15.2604 15.4806 15.4806 k = 0.2848 0.4934 0.3645 ( 2114 PWs) bands (ev): -2.3781 -2.3781 -2.2646 -2.2646 3.1760 3.1760 3.3183 3.3183 4.2227 4.2227 5.1235 5.1235 6.3090 6.3090 6.4842 6.4842 6.8500 6.8500 7.0840 7.0840 7.2107 7.2107 10.6306 10.6306 10.8858 10.8858 15.1890 15.1890 15.4639 15.4639 k = 0.2788 0.4829 0.3645 ( 2114 PWs) bands (ev): -2.4078 -2.4078 -2.2751 -2.2751 3.1773 3.1773 3.3139 3.3139 4.3073 4.3073 5.1591 5.1591 6.3051 6.3051 6.5144 6.5144 6.8557 6.8557 7.0801 7.0801 7.2219 7.2219 10.5961 10.5961 10.8471 10.8471 15.1170 15.1170 15.4484 15.4484 k = 0.2727 0.4724 0.3645 ( 2112 PWs) bands (ev): -2.4404 -2.4404 -2.2877 -2.2877 3.1848 3.1848 3.3134 3.3134 4.3928 4.3928 5.1968 5.1968 6.3004 6.3004 6.5483 6.5483 6.8624 6.8624 7.0765 7.0765 7.2343 7.2343 10.5582 10.5582 10.8048 10.8048 15.0449 15.0449 15.4330 15.4330 k = 0.2667 0.4619 0.3645 ( 2104 PWs) bands (ev): -2.4758 -2.4758 -2.3023 -2.3023 3.1983 3.1983 3.3172 3.3172 4.4787 4.4787 5.2364 5.2364 6.2951 6.2951 6.5856 6.5856 6.8702 6.8702 7.0737 7.0737 7.2477 7.2477 10.5169 10.5169 10.7596 10.7596 14.9729 14.9729 15.4162 15.4162 k = 0.2606 0.4514 0.3645 ( 2104 PWs) bands (ev): -2.5138 -2.5138 -2.3189 -2.3189 3.2176 3.2176 3.3258 3.3258 4.5646 4.5646 5.2776 5.2776 6.2894 6.2894 6.6260 6.6260 6.8793 6.8793 7.0718 7.0718 7.2622 7.2622 10.4717 10.4717 10.7124 10.7124 14.9013 14.9013 15.3963 15.3963 k = 0.2545 0.4409 0.3645 ( 2100 PWs) bands (ev): -2.5544 -2.5544 -2.3375 -2.3375 3.2420 3.2420 3.3400 3.3400 4.6498 4.6498 5.3199 5.3199 6.2835 6.2835 6.6689 6.6689 6.8899 6.8899 7.0715 7.0715 7.2777 7.2777 10.4222 10.4222 10.6643 10.6643 14.8303 14.8303 15.3718 15.3718 k = 0.2485 0.4304 0.3645 ( 2104 PWs) bands (ev): -2.5972 -2.5972 -2.3581 -2.3581 3.2704 3.2704 3.3609 3.3609 4.7339 4.7339 5.3632 5.3632 6.2774 6.2774 6.7134 6.7134 6.9027 6.9027 7.0733 7.0733 7.2943 7.2943 10.3682 10.3682 10.6163 10.6163 14.7602 14.7602 15.3420 15.3420 k = 0.2424 0.4199 0.3645 ( 2108 PWs) bands (ev): -2.6420 -2.6420 -2.3805 -2.3805 3.3013 3.3013 3.3897 3.3897 4.8162 4.8162 5.4073 5.4073 6.2713 6.2713 6.7578 6.7578 6.9188 6.9188 7.0780 7.0780 7.3120 7.3120 10.3093 10.3093 10.5692 10.5692 14.6912 14.6912 15.3065 15.3065 k = 0.2364 0.4094 0.3645 ( 2106 PWs) bands (ev): -2.6887 -2.6887 -2.4046 -2.4046 3.3335 3.3335 3.4277 3.4277 4.8960 4.8960 5.4519 5.4519 6.2655 6.2655 6.7992 6.7992 6.9408 6.9408 7.0866 7.0866 7.3308 7.3308 10.2457 10.2457 10.5237 10.5237 14.6234 14.6234 15.2657 15.2657 k = 0.2303 0.3989 0.3645 ( 2110 PWs) bands (ev): -2.7370 -2.7370 -2.4304 -2.4304 3.3665 3.3665 3.4747 3.4747 4.9728 4.9728 5.4968 5.4968 6.2599 6.2599 6.8334 6.8334 6.9718 6.9718 7.1003 7.1003 7.3509 7.3509 10.1775 10.1775 10.4800 10.4800 14.5571 14.5571 15.2206 15.2206 k = 0.2242 0.3884 0.3645 ( 2102 PWs) bands (ev): -2.7867 -2.7867 -2.4577 -2.4577 3.4009 3.4009 3.5300 3.5300 5.0457 5.0457 5.5421 5.5421 6.2547 6.2547 6.8579 6.8579 7.0135 7.0135 7.1203 7.1203 7.3725 7.3725 10.1054 10.1054 10.4382 10.4382 14.4924 14.4924 15.1723 15.1723 k = 0.2182 0.3779 0.3645 ( 2102 PWs) bands (ev): -2.8376 -2.8376 -2.4863 -2.4863 3.4373 3.4373 3.5926 3.5926 5.1142 5.1142 5.5874 5.5874 6.2500 6.2500 6.8739 6.8739 7.0631 7.0631 7.1483 7.1483 7.3958 7.3958 10.0299 10.0299 10.3984 10.3984 14.4295 14.4295 15.1221 15.1221 k = 0.2121 0.3674 0.3645 ( 2114 PWs) bands (ev): -2.8893 -2.8893 -2.5162 -2.5162 3.4763 3.4763 3.6614 3.6614 5.1776 5.1776 5.6326 5.6326 6.2457 6.2457 6.8842 6.8842 7.1160 7.1160 7.1859 7.1859 7.4212 7.4212 9.9517 9.9517 10.3603 10.3603 14.3686 14.3686 15.0712 15.0712 k = 0.2061 0.3569 0.3645 ( 2114 PWs) bands (ev): -2.9417 -2.9417 -2.5471 -2.5471 3.5181 3.5181 3.7358 3.7358 5.2353 5.2353 5.6777 5.6777 6.2420 6.2420 6.8910 6.8910 7.1688 7.1688 7.2341 7.2341 7.4499 7.4499 9.8714 9.8714 10.3239 10.3239 14.3097 14.3097 15.0205 15.0205 k = 0.2000 0.3464 0.3645 ( 2106 PWs) bands (ev): -2.9946 -2.9946 -2.5790 -2.5790 3.5628 3.5628 3.8153 3.8153 5.2871 5.2871 5.7225 5.7225 6.2390 6.2390 6.8958 6.8958 7.2214 7.2214 7.2902 7.2902 7.4830 7.4830 9.7897 9.7897 10.2892 10.2892 14.2530 14.2530 14.9709 14.9709 k = 0.1939 0.3359 0.3645 ( 2106 PWs) bands (ev): -3.0477 -3.0477 -2.6116 -2.6116 3.6102 3.6102 3.8992 3.8992 5.3327 5.3327 5.7670 5.7670 6.2363 6.2363 6.8994 6.8994 7.2759 7.2759 7.3489 7.3489 7.5231 7.5231 9.7072 9.7072 10.2559 10.2559 14.1987 14.1987 14.9230 14.9230 k = 0.1879 0.3254 0.3645 ( 2114 PWs) bands (ev): -3.1008 -3.1008 -2.6449 -2.6449 3.6604 3.6604 3.9872 3.9872 5.3720 5.3720 5.8109 5.8109 6.2340 6.2340 6.9023 6.9023 7.3329 7.3329 7.4057 7.4057 7.5730 7.5730 9.6243 9.6243 10.2242 10.2242 14.1468 14.1468 14.8774 14.8774 k = 0.1818 0.3149 0.3645 ( 2120 PWs) bands (ev): -3.1538 -3.1538 -2.6786 -2.6786 3.7131 3.7131 4.0787 4.0787 5.4052 5.4052 5.8543 5.8543 6.2322 6.2322 6.9050 6.9050 7.3903 7.3903 7.4604 7.4604 7.6346 7.6346 9.5417 9.5417 10.1941 10.1941 14.0975 14.0975 14.8344 14.8344 k = 0.1758 0.3044 0.3645 ( 2120 PWs) bands (ev): -3.2065 -3.2065 -2.7126 -2.7126 3.7682 3.7682 4.1733 4.1733 5.4327 5.4327 5.8969 5.8969 6.2310 6.2310 6.9077 6.9077 7.4422 7.4422 7.5192 7.5192 7.7067 7.7067 9.4599 9.4599 10.1655 10.1655 14.0510 14.0510 14.7941 14.7941 k = 0.1697 0.2939 0.3645 ( 2116 PWs) bands (ev): -3.2586 -3.2586 -2.7468 -2.7468 3.8255 3.8255 4.2704 4.2704 5.4550 5.4550 5.9385 5.9385 6.2304 6.2304 6.9107 6.9107 7.4838 7.4838 7.5879 7.5879 7.7866 7.7866 9.3796 9.3796 10.1385 10.1385 14.0072 14.0072 14.7564 14.7564 k = 0.1636 0.2834 0.3645 ( 2124 PWs) bands (ev): -3.3101 -3.3101 -2.7809 -2.7809 3.8848 3.8848 4.3695 4.3695 5.4726 5.4726 5.9789 5.9789 6.2309 6.2309 6.9140 6.9140 7.5170 7.5170 7.6659 7.6659 7.8720 7.8720 9.3014 9.3014 10.1133 10.1133 13.9664 13.9664 14.7211 14.7211 k = 0.1576 0.2729 0.3645 ( 2120 PWs) bands (ev): -3.3608 -3.3608 -2.8150 -2.8150 3.9459 3.9459 4.4700 4.4700 5.4863 5.4863 6.0175 6.0175 6.2330 6.2330 6.9179 6.9179 7.5448 7.5448 7.7502 7.7502 7.9610 7.9610 9.2263 9.2263 10.0898 10.0898 13.9287 13.9287 14.6876 14.6876 k = 0.1515 0.2624 0.3645 ( 2128 PWs) bands (ev): -3.4105 -3.4105 -2.8488 -2.8488 4.0085 4.0085 4.5711 4.5711 5.4965 5.4965 6.0535 6.0535 6.2376 6.2376 6.9223 6.9223 7.5687 7.5687 7.8388 7.8388 8.0523 8.0523 9.1553 9.1553 10.0683 10.0683 13.8943 13.8943 14.6548 14.6548 k = 0.1455 0.2519 0.3645 ( 2124 PWs) bands (ev): -3.4591 -3.4591 -2.8822 -2.8822 4.0724 4.0724 4.6719 4.6719 5.5042 5.5042 6.0862 6.0862 6.2459 6.2459 6.9275 6.9275 7.5893 7.5893 7.9303 7.9303 8.1443 8.1443 9.0898 9.0898 10.0489 10.0489 13.8632 13.8632 14.6215 14.6215 k = 0.1394 0.2414 0.3645 ( 2128 PWs) bands (ev): -3.5065 -3.5065 -2.9150 -2.9150 4.1375 4.1375 4.7715 4.7715 5.5100 5.5100 6.1145 6.1145 6.2592 6.2592 6.9336 6.9336 7.6064 7.6064 8.0234 8.0234 8.2352 8.2352 9.0319 9.0319 10.0319 10.0319 13.8356 13.8356 14.5860 14.5860 k = 0.1333 0.2309 0.3645 ( 2126 PWs) bands (ev): -3.5525 -3.5525 -2.9473 -2.9473 4.2035 4.2035 4.8686 4.8686 5.5146 5.5146 6.1382 6.1382 6.2782 6.2782 6.9409 6.9409 7.6196 7.6196 8.1170 8.1170 8.3222 8.3222 8.9848 8.9848 10.0177 10.0177 13.8118 13.8118 14.5473 14.5473 k = 0.1273 0.2204 0.3645 ( 2130 PWs) bands (ev): -3.5971 -3.5971 -2.9788 -2.9788 4.2702 4.2702 4.9616 4.9616 5.5189 5.5189 6.1583 6.1583 6.3023 6.3023 6.9494 6.9494 7.6283 7.6283 8.2099 8.2099 8.4012 8.4012 8.9532 8.9532 10.0065 10.0065 13.7918 13.7918 14.5047 14.5047 k = 0.1212 0.2099 0.3645 ( 2126 PWs) bands (ev): -3.6402 -3.6402 -3.0095 -3.0095 4.3373 4.3373 5.0487 5.0487 5.5238 5.5238 6.1770 6.1770 6.3302 6.3302 6.9594 6.9594 7.6320 7.6320 8.3005 8.3005 8.4662 8.4662 8.9438 8.9438 9.9988 9.9988 13.7759 13.7759 14.4585 14.4585 k = 0.1152 0.1994 0.3645 ( 2130 PWs) bands (ev): -3.6817 -3.6817 -3.0392 -3.0392 4.4047 4.4047 5.1276 5.1276 5.5304 5.5304 6.1967 6.1967 6.3601 6.3601 6.9713 6.9713 7.6301 7.6301 8.3856 8.3856 8.5133 8.5133 8.9630 8.9630 9.9954 9.9954 13.7642 13.7642 14.4097 14.4097 k = 0.1091 0.1890 0.3645 ( 2134 PWs) bands (ev): -3.7215 -3.7215 -3.0679 -3.0679 4.4720 4.4720 5.1958 5.1958 5.5400 5.5400 6.2193 6.2193 6.3908 6.3908 6.9853 6.9853 7.6222 7.6222 8.4565 8.4565 8.5497 8.5497 9.0111 9.0111 9.9968 9.9968 13.7569 13.7569 14.3591 14.3591 k = 0.1030 0.1785 0.3645 ( 2134 PWs) bands (ev): -3.7595 -3.7595 -3.0955 -3.0955 4.5391 4.5391 5.2512 5.2512 5.5536 5.5536 6.2462 6.2462 6.4214 6.4214 7.0018 7.0018 7.6084 7.6084 8.4940 8.4940 8.5998 8.5998 9.0813 9.0813 10.0039 10.0039 13.7542 13.7542 14.3078 14.3078 k = 0.0970 0.1680 0.3645 ( 2134 PWs) bands (ev): -3.7956 -3.7956 -3.1219 -3.1219 4.6057 4.6057 5.2926 5.2926 5.5713 5.5713 6.2779 6.2779 6.4513 6.4513 7.0211 7.0211 7.5892 7.5892 8.5031 8.5031 8.6651 8.6651 9.1653 9.1653 10.0175 10.0175 13.7564 13.7564 14.2563 14.2563 k = 0.0909 0.1575 0.3645 ( 2130 PWs) bands (ev): -3.8299 -3.8299 -3.1470 -3.1470 4.6716 4.6716 5.3211 5.3211 5.5916 5.5916 6.3143 6.3143 6.4802 6.4802 7.0434 7.0434 7.5659 7.5659 8.5030 8.5030 8.7302 8.7302 9.2570 9.2570 10.0382 10.0382 13.7635 13.7635 14.2052 14.2052 k = 0.0848 0.1470 0.3645 ( 2130 PWs) bands (ev): -3.8621 -3.8621 -3.1708 -3.1708 4.7363 4.7363 5.3394 5.3394 5.6123 5.6123 6.3543 6.3543 6.5076 6.5076 7.0680 7.0680 7.5405 7.5405 8.5009 8.5009 8.7888 8.7888 9.3528 9.3528 10.0666 10.0666 13.7756 13.7756 14.1547 14.1547 k = 0.0788 0.1365 0.3645 ( 2118 PWs) bands (ev): -3.8924 -3.8924 -3.1932 -3.1932 4.7997 4.7997 5.3505 5.3505 5.6313 5.6313 6.3961 6.3961 6.5333 6.5333 7.0936 7.0936 7.5166 7.5166 8.4992 8.4992 8.8385 8.8385 9.4507 9.4507 10.1028 10.1028 13.7928 13.7928 14.1048 14.1048 k = 0.0727 0.1260 0.3645 ( 2120 PWs) bands (ev): -3.9206 -3.9206 -3.2141 -3.2141 4.8612 4.8612 5.3571 5.3571 5.6473 5.6473 6.4378 6.4378 6.5571 6.5571 7.1166 7.1166 7.4989 7.4989 8.4981 8.4981 8.8783 8.8783 9.5491 9.5491 10.1464 10.1464 13.8148 13.8148 14.0557 14.0557 k = 0.0667 0.1155 0.3645 ( 2116 PWs) bands (ev): -3.9467 -3.9467 -3.2336 -3.2336 4.9203 4.9203 5.3610 5.3610 5.6601 5.6601 6.4778 6.4778 6.5788 6.5788 7.1315 7.1315 7.4943 7.4943 8.4973 8.4973 8.9082 8.9082 9.6469 9.6469 10.1966 10.1966 13.8409 13.8409 14.0077 14.0077 k = 0.0606 0.1050 0.3645 ( 2120 PWs) bands (ev): -3.9706 -3.9706 -3.2515 -3.2515 4.9766 4.9766 5.3635 5.3635 5.6698 5.6698 6.5146 6.5146 6.5982 6.5982 7.1327 7.1327 7.5090 7.5090 8.4959 8.4959 8.9287 8.9287 9.7428 9.7428 10.2522 10.2522 13.8677 13.8677 13.9632 13.9632 k = 0.0545 0.0945 0.3645 ( 2120 PWs) bands (ev): -3.9924 -3.9924 -3.2679 -3.2679 5.0293 5.0293 5.3657 5.3657 5.6771 5.6771 6.5478 6.5478 6.6154 6.6154 7.1190 7.1190 7.5443 7.5443 8.4932 8.4932 8.9410 8.9410 9.8354 9.8354 10.3120 10.3120 13.8735 13.8735 13.9430 13.9430 k = 0.0485 0.0840 0.3645 ( 2124 PWs) bands (ev): -4.0119 -4.0119 -3.2826 -3.2826 5.0777 5.0777 5.3682 5.3682 5.6825 5.6825 6.5770 6.5770 6.6304 6.6304 7.0936 7.0936 7.5965 7.5965 8.4882 8.4882 8.9464 8.9464 9.9230 9.9230 10.3745 10.3745 13.8345 13.8345 13.9693 13.9693 k = 0.0424 0.0735 0.3645 ( 2128 PWs) bands (ev): -4.0292 -4.0292 -3.2956 -3.2956 5.1209 5.1209 5.3719 5.3719 5.6864 5.6864 6.6026 6.6026 6.6433 6.6433 7.0616 7.0616 7.6597 7.6597 8.4800 8.4800 8.9465 8.9465 10.0038 10.0038 10.4382 10.4382 13.7814 13.7814 14.0102 14.0102 k = 0.0364 0.0630 0.3645 ( 2128 PWs) bands (ev): -4.0443 -4.0443 -3.3070 -3.3070 5.1578 5.1578 5.3773 5.3773 5.6893 5.6893 6.6246 6.6246 6.6544 6.6544 7.0269 7.0269 7.7290 7.7290 8.4678 8.4678 8.9430 8.9430 10.0764 10.0764 10.5015 10.5015 13.7237 13.7237 14.0550 14.0550 k = 0.0303 0.0525 0.3645 ( 2120 PWs) bands (ev): -4.0571 -4.0571 -3.3166 -3.3166 5.1879 5.1879 5.3845 5.3845 5.6915 5.6915 6.6432 6.6432 6.6641 6.6641 6.9924 6.9924 7.8005 7.8005 8.4511 8.4511 8.9373 8.9373 10.1391 10.1391 10.5624 10.5624 13.6645 13.6645 14.1004 14.1004 k = 0.0242 0.0420 0.3645 ( 2120 PWs) bands (ev): -4.0675 -4.0675 -3.3246 -3.3246 5.2106 5.2106 5.3933 5.3933 5.6933 5.6933 6.6577 6.6577 6.6731 6.6731 6.9603 6.9603 7.8708 7.8708 8.4298 8.4298 8.9308 8.9308 10.1910 10.1910 10.6183 10.6183 13.6070 13.6070 14.1439 14.1439 k = 0.0182 0.0315 0.3645 ( 2120 PWs) bands (ev): -4.0757 -4.0757 -3.3308 -3.3308 5.2267 5.2267 5.4025 5.4025 5.6947 5.6947 6.6675 6.6675 6.6826 6.6826 6.9324 6.9324 7.9362 7.9362 8.4049 8.4049 8.9247 8.9247 10.2316 10.2316 10.6663 10.6663 13.5556 13.5556 14.1821 14.1821 k = 0.0121 0.0210 0.3645 ( 2120 PWs) bands (ev): -4.0815 -4.0815 -3.3352 -3.3352 5.2370 5.2370 5.4107 5.4107 5.6957 5.6957 6.6731 6.6731 6.6917 6.6917 6.9105 6.9105 7.9923 7.9923 8.3791 8.3791 8.9197 8.9197 10.2606 10.2606 10.7033 10.7033 13.5147 13.5147 14.2103 14.2103 k = 0.0061 0.0105 0.3645 ( 2120 PWs) bands (ev): -4.0850 -4.0850 -3.3378 -3.3378 5.2427 5.2427 5.4162 5.4162 5.6963 5.6963 6.6760 6.6760 6.6981 6.6981 6.8963 6.8963 8.0322 8.0322 8.3578 8.3578 8.9166 8.9166 10.2780 10.2780 10.7268 10.7268 13.4884 13.4884 14.2226 14.2226 k = 0.0000 0.0000 0.3645 ( 2120 PWs) bands (ev): -4.0862 -4.0862 -3.3387 -3.3387 5.2445 5.2445 5.4182 5.4182 5.6966 5.6966 6.6769 6.6769 6.7004 6.7004 6.8914 6.8914 8.0472 8.0472 8.3491 8.3491 8.9155 8.9155 10.2838 10.2838 10.7349 10.7349 13.4793 13.4793 14.2237 14.2237 k = 0.5000 0.2887 0.3645 ( 2112 PWs) bands (ev): -2.4641 -2.4641 -2.4228 -2.4228 2.4203 2.4203 3.1726 3.1726 5.4503 5.4503 5.9315 5.9315 6.7424 6.7424 6.7801 6.7801 6.8673 6.8673 6.9875 6.9875 8.4339 8.4339 9.2141 9.2141 9.9692 9.9692 13.1926 13.1926 13.7711 13.7711 k = 0.5000 0.2887 0.3523 ( 2112 PWs) bands (ev): -2.4754 -2.4754 -2.4120 -2.4120 2.4207 2.4207 3.1768 3.1768 5.4506 5.4506 5.9307 5.9307 6.7398 6.7398 6.7799 6.7799 6.8673 6.8673 6.9874 6.9874 8.4264 8.4264 9.2181 9.2181 9.9730 9.9730 13.1745 13.1745 13.7633 13.7633 k = 0.5000 0.2887 0.3402 ( 2120 PWs) bands (ev): -2.4966 -2.4966 -2.3922 -2.3922 2.4222 2.4222 3.1893 3.1893 5.4515 5.4515 5.9279 5.9279 6.7320 6.7320 6.7791 6.7791 6.8674 6.8674 6.9870 6.9870 8.4043 8.4043 9.2298 9.2298 9.9842 9.9842 13.1233 13.1233 13.7406 13.7406 k = 0.5000 0.2887 0.3280 ( 2116 PWs) bands (ev): -2.5202 -2.5202 -2.3711 -2.3711 2.4247 2.4247 3.2099 3.2099 5.4530 5.4530 5.9235 5.9235 6.7195 6.7195 6.7778 6.7778 6.8675 6.8675 6.9864 6.9864 8.3688 8.3688 9.2491 9.2491 10.0013 10.0013 13.0464 13.0464 13.7049 13.7049 k = 0.5000 0.2887 0.3159 ( 2116 PWs) bands (ev): -2.5446 -2.5446 -2.3501 -2.3501 2.4287 2.4287 3.2383 3.2383 5.4552 5.4552 5.9173 5.9173 6.7026 6.7026 6.7759 6.7759 6.8673 6.8673 6.9856 6.9856 8.3216 8.3216 9.2756 9.2756 10.0220 10.0220 12.9529 12.9529 13.6587 13.6587 k = 0.5000 0.2887 0.3037 ( 2116 PWs) bands (ev): -2.5694 -2.5694 -2.3296 -2.3296 2.4344 2.4344 3.2740 3.2740 5.4579 5.4579 5.9092 5.9092 6.6819 6.6819 6.7733 6.7733 6.8668 6.8668 6.9843 6.9843 8.2645 8.2645 9.3086 9.3086 10.0440 10.0440 12.8509 12.8509 13.6051 13.6051 k = 0.5000 0.2887 0.2916 ( 2124 PWs) bands (ev): -2.5942 -2.5942 -2.3100 -2.3100 2.4421 2.4421 3.3165 3.3165 5.4611 5.4611 5.8993 5.8993 6.6578 6.6578 6.7698 6.7698 6.8658 6.8658 6.9827 6.9827 8.1994 8.1994 9.3476 9.3476 10.0644 10.0644 12.7474 12.7474 13.5471 13.5471 k = 0.5000 0.2887 0.2794 ( 2124 PWs) bands (ev): -2.6190 -2.6190 -2.2912 -2.2912 2.4522 2.4522 3.3655 3.3655 5.4649 5.4649 5.8876 5.8876 6.6307 6.6307 6.7653 6.7653 6.8644 6.8644 6.9808 6.9808 8.1282 8.1282 9.3919 9.3919 10.0807 10.0807 12.6476 12.6476 13.4871 13.4871 k = 0.5000 0.2887 0.2673 ( 2124 PWs) bands (ev): -2.6435 -2.6435 -2.2734 -2.2734 2.4649 2.4649 3.4203 3.4203 5.4691 5.4691 5.8740 5.8740 6.6012 6.6012 6.7596 6.7596 6.8626 6.8626 6.9786 6.9786 8.0525 8.0525 9.4403 9.4403 10.0903 10.0903 12.5560 12.5560 13.4277 13.4277 k = 0.5000 0.2887 0.2551 ( 2124 PWs) bands (ev): -2.6678 -2.6678 -2.2567 -2.2567 2.4804 2.4804 3.4807 3.4807 5.4738 5.4738 5.8585 5.8585 6.5696 6.5696 6.7525 6.7525 6.8604 6.8604 6.9760 6.9760 7.9740 7.9740 9.4916 9.4916 10.0917 10.0917 12.4757 12.4757 13.3711 13.3711 k = 0.5000 0.2887 0.2430 ( 2124 PWs) bands (ev): -2.6916 -2.6916 -2.2410 -2.2410 2.4989 2.4989 3.5460 3.5460 5.4788 5.4788 5.8412 5.8412 6.5363 6.5363 6.7434 6.7434 6.8578 6.8578 6.9732 6.9732 7.8940 7.8940 9.5439 9.5439 10.0843 10.0843 12.4086 12.4086 13.3192 13.3192 k = 0.5000 0.2887 0.2308 ( 2124 PWs) bands (ev): -2.7148 -2.7148 -2.2264 -2.2264 2.5203 2.5203 3.6159 3.6159 5.4839 5.4839 5.8223 5.8223 6.5016 6.5016 6.7320 6.7320 6.8550 6.8550 6.9701 6.9701 7.8138 7.8138 9.5941 9.5941 10.0695 10.0695 12.3556 12.3556 13.2739 13.2739 k = 0.5000 0.2887 0.2187 ( 2124 PWs) bands (ev): -2.7374 -2.7374 -2.2129 -2.2129 2.5448 2.5448 3.6901 3.6901 5.4890 5.4890 5.8018 5.8018 6.4660 6.4660 6.7177 6.7177 6.8519 6.8519 6.9669 6.9669 7.7348 7.7348 9.6367 9.6367 10.0522 10.0522 12.3162 12.3162 13.2373 13.2373 k = 0.5000 0.2887 0.2065 ( 2118 PWs) bands (ev): -2.7593 -2.7593 -2.2005 -2.2005 2.5723 2.5723 3.7680 3.7680 5.4937 5.4937 5.7801 5.7801 6.4296 6.4296 6.7000 6.7000 6.8487 6.8487 6.9637 6.9637 7.6581 7.6581 9.6628 9.6628 10.0418 10.0418 12.2887 12.2887 13.2111 13.2111 k = 0.5000 0.2887 0.1944 ( 2114 PWs) bands (ev): -2.7804 -2.7804 -2.1891 -2.1891 2.6026 2.6026 3.8494 3.8494 5.4975 5.4975 5.7578 5.7578 6.3928 6.3928 6.6782 6.6782 6.8456 6.8456 6.9604 6.9604 7.5848 7.5848 9.6615 9.6615 10.0497 10.0497 12.2704 12.2704 13.1974 13.1974 k = 0.5000 0.2887 0.1822 ( 2118 PWs) bands (ev): -2.8006 -2.8006 -2.1788 -2.1788 2.6355 2.6355 3.9338 3.9338 5.4995 5.4995 5.7357 5.7357 6.3555 6.3555 6.6517 6.6517 6.8425 6.8425 6.9571 6.9571 7.5158 7.5158 9.6296 9.6296 10.0812 10.0812 12.2583 12.2583 13.1979 13.1979 k = 0.5000 0.2887 0.1701 ( 2104 PWs) bands (ev): -2.8198 -2.8198 -2.1695 -2.1695 2.6708 2.6708 4.0207 4.0207 5.4987 5.4987 5.7152 5.7152 6.3181 6.3181 6.6201 6.6201 6.8397 6.8397 6.9541 6.9541 7.4523 7.4523 9.5738 9.5738 10.1311 10.1311 12.2494 12.2494 13.2139 13.2139 k = 0.5000 0.2887 0.1579 ( 2106 PWs) bands (ev): -2.8380 -2.8380 -2.1611 -2.1611 2.7082 2.7082 4.1098 4.1098 5.4935 5.4935 5.6980 5.6980 6.2804 6.2804 6.5832 6.5832 6.8369 6.8369 6.9511 6.9511 7.3945 7.3945 9.5032 9.5032 10.1920 10.1920 12.2413 12.2413 13.2461 13.2461 k = 0.5000 0.2887 0.1458 ( 2096 PWs) bands (ev): -2.8550 -2.8550 -2.1537 -2.1537 2.7472 2.7472 4.2005 4.2005 5.4829 5.4829 5.6859 5.6859 6.2426 6.2426 6.5411 6.5411 6.8345 6.8345 6.9483 6.9483 7.3431 7.3431 9.4249 9.4249 10.2587 10.2587 12.2325 12.2325 13.2942 13.2942 k = 0.5000 0.2887 0.1336 ( 2096 PWs) bands (ev): -2.8710 -2.8710 -2.1471 -2.1471 2.7873 2.7873 4.2922 4.2922 5.4662 5.4662 5.6797 5.6797 6.2044 6.2044 6.4943 6.4943 6.8322 6.8322 6.9456 6.9456 7.2978 7.2978 9.3433 9.3433 10.3277 10.3277 12.2223 12.2223 13.3575 13.3575 k = 0.5000 0.2887 0.1215 ( 2100 PWs) bands (ev): -2.8857 -2.8857 -2.1413 -2.1413 2.8281 2.8281 4.3840 4.3840 5.4447 5.4447 5.6792 5.6792 6.1655 6.1655 6.4434 6.4434 6.8302 6.8302 6.9431 6.9431 7.2586 7.2586 9.2618 9.2618 10.3971 10.3971 12.2108 12.2108 13.4347 13.4347 k = 0.5000 0.2887 0.1093 ( 2096 PWs) bands (ev): -2.8991 -2.8991 -2.1363 -2.1363 2.8688 2.8688 4.4751 4.4751 5.4205 5.4205 5.6835 5.6835 6.1255 6.1255 6.3897 6.3897 6.8284 6.8284 6.9407 6.9407 7.2250 7.2250 9.1827 9.1827 10.4651 10.4651 12.1983 12.1983 13.5242 13.5242 k = 0.5000 0.2887 0.0972 ( 2096 PWs) bands (ev): -2.9113 -2.9113 -2.1320 -2.1320 2.9088 2.9088 4.5641 4.5641 5.3965 5.3965 5.6910 5.6910 6.0837 6.0837 6.3347 6.3347 6.8268 6.8268 6.9385 6.9385 7.1964 7.1964 9.1080 9.1080 10.5303 10.5303 12.1855 12.1855 13.6244 13.6244 k = 0.5000 0.2887 0.0850 ( 2100 PWs) bands (ev): -2.9221 -2.9221 -2.1283 -2.1283 2.9473 2.9473 4.6491 4.6491 5.3758 5.3758 5.7009 5.7009 6.0391 6.0391 6.2802 6.2802 6.8253 6.8253 6.9365 6.9365 7.1723 7.1723 9.0391 9.0391 10.5915 10.5915 12.1729 12.1729 13.7340 13.7340 k = 0.5000 0.2887 0.0729 ( 2104 PWs) bands (ev): -2.9315 -2.9315 -2.1252 -2.1252 2.9833 2.9833 4.7275 4.7275 5.3620 5.3620 5.7120 5.7120 5.9904 5.9904 6.2286 6.2286 6.8241 6.8241 6.9346 6.9346 7.1523 7.1523 8.9774 8.9774 10.6476 10.6476 12.1611 12.1611 13.8517 13.8517 k = 0.5000 0.2887 0.0607 ( 2104 PWs) bands (ev): -2.9396 -2.9396 -2.1227 -2.1227 3.0160 3.0160 4.7960 4.7960 5.3594 5.3594 5.7232 5.7232 5.9368 5.9368 6.1820 6.1820 6.8230 6.8230 6.9329 6.9329 7.1360 7.1360 8.9237 8.9237 10.6974 10.6974 12.1504 12.1504 13.9763 13.9763 k = 0.5000 0.2887 0.0486 ( 2104 PWs) bands (ev): -2.9462 -2.9462 -2.1207 -2.1207 3.0444 3.0444 4.8508 4.8508 5.3722 5.3722 5.7328 5.7328 5.8787 5.8787 6.1422 6.1422 6.8222 6.8222 6.9315 6.9315 7.1231 7.1231 8.8788 8.8788 10.7398 10.7398 12.1413 12.1413 14.1070 14.1070 k = 0.5000 0.2887 0.0364 ( 2108 PWs) bands (ev): -2.9513 -2.9513 -2.1192 -2.1192 3.0677 3.0677 4.8898 4.8898 5.4027 5.4027 5.7354 5.7354 5.8213 5.8213 6.1102 6.1102 6.8214 6.8214 6.9303 6.9303 7.1132 7.1132 8.8433 8.8433 10.7740 10.7740 12.1340 12.1340 14.2428 14.2428 k = 0.5000 0.2887 0.0243 ( 2122 PWs) bands (ev): -2.9550 -2.9550 -2.1181 -2.1181 3.0849 3.0849 4.9139 4.9139 5.4499 5.4499 5.7095 5.7095 5.7864 5.7864 6.0868 6.0868 6.8209 6.8209 6.9293 6.9293 7.1062 7.1062 8.8177 8.8177 10.7990 10.7990 12.1286 12.1286 14.3827 14.3827 k = 0.5000 0.2887 0.0121 ( 2122 PWs) bands (ev): -2.9572 -2.9572 -2.1175 -2.1175 3.0956 3.0956 4.9261 4.9261 5.5088 5.5088 5.6502 5.6502 5.7809 5.7809 6.0723 6.0723 6.8206 6.8206 6.9288 6.9288 7.1021 7.1021 8.8022 8.8022 10.8143 10.8143 12.1254 12.1254 14.5242 14.5242 k = 0.5000 0.2887-0.0000 ( 2122 PWs) bands (ev): -2.9580 -2.9580 -2.1173 -2.1173 3.0991 3.0991 4.9298 4.9298 5.5600 5.5600 5.5973 5.5973 5.7810 5.7810 6.0675 6.0675 6.8205 6.8205 6.9286 6.9286 7.1007 7.1007 8.7970 8.7970 10.8194 10.8194 12.1243 12.1243 14.6326 14.6326 k = 0.3333 0.5774-0.0000 ( 2118 PWs) bands (ev): -2.3672 -2.3672 -2.3641 -2.3641 2.9040 2.9040 4.5093 4.5093 4.8139 4.8139 5.6871 5.6871 5.6934 5.6934 6.7502 6.7502 6.7778 6.7778 7.3622 7.3622 7.4826 7.4826 8.4144 8.4144 8.4829 8.4829 11.9309 11.9309 16.3118 16.3118 k = 0.3333 0.5774 0.0121 ( 2118 PWs) bands (ev): -2.3668 -2.3668 -2.3638 -2.3638 2.9053 2.9053 4.5031 4.5031 4.8063 4.8063 5.6915 5.6915 5.6989 5.6989 6.7409 6.7409 6.7824 6.7824 7.3605 7.3605 7.4802 7.4802 8.4206 8.4206 8.4900 8.4900 11.9387 11.9387 16.3129 16.3129 k = 0.3333 0.5774 0.0243 ( 2124 PWs) bands (ev): -2.3659 -2.3659 -2.3629 -2.3629 2.9091 2.9091 4.4849 4.4849 4.7842 4.7842 5.7045 5.7045 5.7149 5.7149 6.7199 6.7199 6.7896 6.7896 7.3557 7.3557 7.4734 7.4734 8.4390 8.4390 8.5109 8.5109 11.9619 11.9619 16.3160 16.3160 k = 0.3333 0.5774 0.0364 ( 2112 PWs) bands (ev): -2.3644 -2.3644 -2.3614 -2.3614 2.9155 2.9155 4.4557 4.4557 4.7494 4.7494 5.7249 5.7249 5.7394 5.7394 6.6914 6.6914 6.7956 6.7956 7.3481 7.3481 7.4627 7.4627 8.4694 8.4694 8.5451 8.5451 12.0004 12.0004 16.3212 16.3212 k = 0.3333 0.5774 0.0486 ( 2118 PWs) bands (ev): -2.3623 -2.3623 -2.3594 -2.3594 2.9244 2.9244 4.4171 4.4171 4.7043 4.7043 5.7515 5.7515 5.7702 5.7702 6.6557 6.6557 6.8002 6.8002 7.3381 7.3381 7.4488 7.4488 8.5111 8.5111 8.5917 8.5917 12.0536 12.0536 16.3285 16.3285 k = 0.3333 0.5774 0.0607 ( 2124 PWs) bands (ev): -2.3596 -2.3596 -2.3569 -2.3569 2.9358 2.9358 4.3707 4.3707 4.6512 4.6512 5.7825 5.7825 5.8049 5.8049 6.6134 6.6134 6.8036 6.8036 7.3261 7.3261 7.4326 7.4326 8.5633 8.5633 8.6497 8.6497 12.1208 12.1208 16.3378 16.3378 k = 0.3333 0.5774 0.0729 ( 2115 PWs) bands (ev): -2.3563 -2.3563 -2.3538 -2.3538 2.9497 2.9497 4.3181 4.3181 4.5924 4.5924 5.8168 5.8168 5.8415 5.8415 6.5649 6.5649 6.8064 6.8064 7.3129 7.3129 7.4151 7.4151 8.6255 8.6255 8.7181 8.7181 12.2015 12.2015 16.3492 16.3492 k = 0.3333 0.5774 0.0850 ( 2109 PWs) bands (ev): -2.3525 -2.3525 -2.3502 -2.3502 2.9660 2.9660 4.2609 4.2609 4.5296 4.5296 5.8529 5.8529 5.8780 5.8780 6.5110 6.5110 6.8086 6.8086 7.2988 7.2988 7.3968 7.3968 8.6966 8.6966 8.7959 8.7959 12.2948 12.2948 16.3625 16.3625 k = 0.3333 0.5774 0.0972 ( 2103 PWs) bands (ev): -2.3483 -2.3483 -2.3462 -2.3462 2.9847 2.9847 4.2004 4.2004 4.4641 4.4641 5.8897 5.8897 5.9129 5.9129 6.4530 6.4530 6.8106 6.8106 7.2842 7.2842 7.3783 7.3783 8.7759 8.7759 8.8821 8.8821 12.3999 12.3999 16.3779 16.3779 k = 0.3333 0.5774 0.1093 ( 2103 PWs) bands (ev): -2.3436 -2.3436 -2.3417 -2.3417 3.0057 3.0057 4.1378 4.1378 4.3972 4.3972 5.9264 5.9264 5.9441 5.9441 6.3927 6.3927 6.8123 6.8123 7.2694 7.2694 7.3600 7.3600 8.8627 8.8627 8.9759 8.9759 12.5160 12.5160 16.3952 16.3952 k = 0.3333 0.5774 0.1215 ( 2100 PWs) bands (ev): -2.3385 -2.3385 -2.3369 -2.3369 3.0290 3.0290 4.0738 4.0738 4.3297 4.3297 5.9624 5.9624 5.9688 5.9688 6.3331 6.3331 6.8139 6.8139 7.2548 7.2548 7.3421 7.3421 8.9563 8.9563 9.0766 9.0766 12.6422 12.6422 16.4145 16.4145 k = 0.3333 0.5774 0.1336 ( 2100 PWs) bands (ev): -2.3330 -2.3330 -2.3318 -2.3318 3.0544 3.0544 4.0095 4.0095 4.2625 4.2625 5.9821 5.9821 5.9972 5.9972 6.2795 6.2795 6.8153 6.8153 7.2405 7.2405 7.3249 7.3249 9.0558 9.0558 9.1832 9.1832 12.7777 12.7777 16.4355 16.4355 k = 0.3333 0.5774 0.1458 ( 2100 PWs) bands (ev): -2.3273 -2.3273 -2.3264 -2.3264 3.0819 3.0819 3.9455 3.9455 4.1962 4.1962 5.9761 5.9761 6.0305 6.0305 6.2402 6.2402 6.8166 6.8166 7.2267 7.2267 7.3085 7.3085 9.1606 9.1606 9.2952 9.2952 12.9218 12.9218 16.4582 16.4582 k = 0.3333 0.5774 0.1579 ( 2109 PWs) bands (ev): -2.3214 -2.3214 -2.3208 -2.3208 3.1112 3.1112 3.8824 3.8824 4.1314 4.1314 5.9445 5.9445 6.0619 6.0619 6.2221 6.2221 6.8177 6.8177 7.2133 7.2133 7.2930 7.2930 9.2698 9.2698 9.4116 9.4116 13.0737 13.0737 16.4825 16.4825 k = 0.3333 0.5774 0.1701 ( 2109 PWs) bands (ev): -2.3153 -2.3153 -2.3150 -2.3150 3.1424 3.1424 3.8208 3.8208 4.0686 4.0686 5.8906 5.8906 6.0915 6.0915 6.2226 6.2226 6.8190 6.8190 7.2007 7.2007 7.2784 7.2784 9.3826 9.3826 9.5318 9.5318 13.2327 13.2327 16.5080 16.5080 k = 0.3333 0.5774 0.1822 ( 2109 PWs) bands (ev): -2.3091 -2.3091 -2.3090 -2.3090 3.1750 3.1750 3.7610 3.7610 4.0083 4.0083 5.8232 5.8232 6.1191 6.1191 6.2335 6.2335 6.8202 6.8202 7.1888 7.1888 7.2648 7.2648 9.4983 9.4983 9.6549 9.6549 13.3982 13.3982 16.5343 16.5343 k = 0.3333 0.5774 0.1944 ( 2112 PWs) bands (ev): -2.3032 -2.3032 -2.3028 -2.3028 3.2089 3.2089 3.7034 3.7034 3.9510 3.9510 5.7490 5.7490 6.1446 6.1446 6.2487 6.2487 6.8215 6.8215 7.1775 7.1775 7.2520 7.2520 9.6159 9.6159 9.7800 9.7800 13.5696 13.5696 16.5603 16.5603 k = 0.3333 0.5774 0.2065 ( 2112 PWs) bands (ev): -2.2973 -2.2973 -2.2965 -2.2965 3.2438 3.2438 3.6485 3.6485 3.8971 3.8971 5.6715 5.6715 6.1681 6.1681 6.2655 6.2655 6.8226 6.8226 7.1670 7.1670 7.2403 7.2403 9.7345 9.7345 9.9061 9.9061 13.7461 13.7461 16.5833 16.5833 k = 0.3333 0.5774 0.2187 ( 2106 PWs) bands (ev): -2.2915 -2.2915 -2.2904 -2.2904 3.2790 3.2790 3.5965 3.5965 3.8472 3.8472 5.5930 5.5930 6.1897 6.1897 6.2822 6.2822 6.8239 6.8239 7.1574 7.1574 7.2295 7.2295 9.8530 9.8530 10.0324 10.0324 13.9273 13.9273 16.5907 16.5910 k = 0.3333 0.5774 0.2308 ( 2118 PWs) bands (ev): -2.2859 -2.2859 -2.2844 -2.2844 3.3141 3.3141 3.5477 3.5477 3.8017 3.8017 5.5147 5.5147 6.2092 6.2092 6.2981 6.2981 6.8248 6.8248 7.1484 7.1484 7.2195 7.2195 9.9704 9.9704 10.1576 10.1576 14.1124 14.1124 16.4842 16.4842 k = 0.3333 0.5774 0.2430 ( 2115 PWs) bands (ev): -2.2805 -2.2805 -2.2787 -2.2787 3.3480 3.3480 3.5024 3.5024 3.7615 3.7615 5.4380 5.4380 6.2268 6.2268 6.3129 6.3129 6.8259 6.8259 7.1403 7.1403 7.2105 7.2105 10.0855 10.0855 10.2805 10.2805 14.3008 14.3008 16.3739 16.3739 k = 0.3333 0.5774 0.2551 ( 2118 PWs) bands (ev): -2.2754 -2.2754 -2.2733 -2.2733 3.3796 3.3796 3.4607 3.4607 3.7276 3.7276 5.3636 5.3636 6.2426 6.2426 6.3265 6.3265 6.8268 6.8268 7.1330 7.1330 7.2024 7.2024 10.1968 10.1968 10.3997 10.3997 14.4917 14.4917 16.2615 16.2616 k = 0.3333 0.5774 0.2673 ( 2112 PWs) bands (ev): -2.2707 -2.2707 -2.2683 -2.2683 3.4071 3.4071 3.4229 3.4229 3.7014 3.7014 5.2924 5.2924 6.2566 6.2566 6.3387 6.3387 6.8277 6.8277 7.1264 7.1264 7.1952 7.1952 10.3031 10.3031 10.5138 10.5138 14.6842 14.6842 16.1503 16.1503 k = 0.3333 0.5774 0.2794 ( 2112 PWs) bands (ev): -2.2664 -2.2664 -2.2637 -2.2637 3.3891 3.3891 3.4284 3.4284 3.6844 3.6844 5.2256 5.2256 6.2689 6.2689 6.3494 6.3494 6.8286 6.8286 7.1206 7.1206 7.1888 7.1888 10.4027 10.4027 10.6211 10.6211 14.8771 14.8771 16.0434 16.0434 k = 0.3333 0.5774 0.2916 ( 2112 PWs) bands (ev): -2.2625 -2.2625 -2.2595 -2.2595 3.3596 3.3596 3.4418 3.4418 3.6778 3.6778 5.1640 5.1640 6.2793 6.2793 6.3586 6.3586 6.8293 6.8293 7.1156 7.1156 7.1834 7.1834 10.4939 10.4939 10.7198 10.7198 15.0691 15.0691 15.9437 15.9437 k = 0.3333 0.5774 0.3037 ( 2118 PWs) bands (ev): -2.2591 -2.2591 -2.2560 -2.2560 3.3344 3.3344 3.4472 3.4472 3.6807 3.6807 5.1087 5.1087 6.2881 6.2881 6.3664 6.3664 6.8299 6.8299 7.1113 7.1113 7.1786 7.1786 10.5752 10.5752 10.8079 10.8079 15.2579 15.2579 15.8540 15.8540 k = 0.3333 0.5774 0.3159 ( 2118 PWs) bands (ev): -2.2563 -2.2563 -2.2530 -2.2530 3.3136 3.3136 3.4468 3.4468 3.6901 3.6901 5.0611 5.0611 6.2952 6.2952 6.3727 6.3727 6.8305 6.8305 7.1079 7.1079 7.1749 7.1749 10.6446 10.6446 10.8836 10.8836 15.4399 15.4399 15.7767 15.7767 k = 0.3333 0.5774 0.3280 ( 2124 PWs) bands (ev): -2.2541 -2.2541 -2.2506 -2.2506 3.2973 3.2973 3.4433 3.4433 3.7021 3.7021 5.0222 5.0222 6.3007 6.3007 6.3776 6.3776 6.8309 6.8309 7.1051 7.1051 7.1719 7.1719 10.7007 10.7007 10.9449 10.9449 15.6048 15.6048 15.7140 15.7140 k = 0.3333 0.5774 0.3402 ( 2118 PWs) bands (ev): -2.2525 -2.2525 -2.2489 -2.2489 3.2856 3.2856 3.4394 3.4394 3.7131 3.7131 4.9933 4.9933 6.3047 6.3047 6.3812 6.3812 6.8312 6.8312 7.1032 7.1032 7.1698 7.1698 10.7420 10.7420 10.9901 10.9901 15.6560 15.6560 15.6677 15.6677 k = 0.3333 0.5774 0.3523 ( 2142 PWs) bands (ev): -2.2515 -2.2515 -2.2479 -2.2479 3.2786 3.2786 3.4365 3.4365 3.7208 3.7208 4.9755 4.9755 6.3069 6.3069 6.3831 6.3831 6.8313 6.8313 7.1019 7.1019 7.1684 7.1684 10.7672 10.7672 11.0178 11.0178 15.6313 15.6313 15.6394 15.6394 k = 0.3333 0.5774 0.3645 ( 2142 PWs) bands (ev): -2.2512 -2.2512 -2.2475 -2.2475 3.2762 3.2762 3.4354 3.4354 3.7235 3.7235 4.9695 4.9695 6.3077 6.3077 6.3838 6.3838 6.8313 6.8313 7.1015 7.1015 7.1680 7.1680 10.7757 10.7757 11.0272 11.0272 15.6217 15.6217 15.6299 15.6299 Writing output data file NiTe2.save init_run : 0.16s CPU 0.28s WALL ( 1 calls) electrons : 57.33s CPU 58.60s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 57.33s CPU 58.60s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 359 calls) cegterg : 52.77s CPU 53.71s WALL ( 425 calls) Called by sum_band: Called by *egterg: h_psi : 25.70s CPU 26.43s WALL ( 7325 calls) s_psi : 1.60s CPU 1.75s WALL ( 7325 calls) g_psi : 0.08s CPU 0.08s WALL ( 6541 calls) cdiaghg : 24.22s CPU 24.36s WALL ( 6900 calls) cegterg:over : 1.64s CPU 1.67s WALL ( 6541 calls) cegterg:upda : 1.18s CPU 1.19s WALL ( 6541 calls) cegterg:last : 0.55s CPU 0.63s WALL ( 1147 calls) cdiaghg:chol : 1.14s CPU 1.23s WALL ( 6900 calls) cdiaghg:inve : 0.55s CPU 0.54s WALL ( 6900 calls) cdiaghg:para : 1.42s CPU 1.46s WALL ( 13800 calls) Called by h_psi: h_psi:vloc : 21.73s CPU 22.50s WALL ( 7325 calls) h_psi:vnl : 3.90s CPU 3.88s WALL ( 7325 calls) add_vuspsi : 2.10s CPU 2.15s WALL ( 7325 calls) General routines calbec : 1.78s CPU 1.70s WALL ( 7325 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 20.32s CPU 21.04s WALL ( 459700 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.14s WALL ( 718 calls) Parallel routines fft_scatter : 10.12s CPU 10.51s WALL ( 459723 calls) PWSCF : 1m 6.02s CPU 1m18.87s WALL This run was terminated on: 20:57:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=