Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:57:27 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: ./HfTe2.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 27 20 5 1209 734 113 Max 28 21 6 1216 752 124 Sum 1003 733 211 43655 26695 4309 bravais-lattice index = 14 lattice parameter (alat) = 7.3894 a.u. unit-cell volume = 594.9914 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.389396 celldm(2)= 1.000000 celldm(3)= 1.702759 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 1.702759 ) 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 0.587282 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 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 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Te 6.00 127.60000 Te( 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= 337 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0106383 0.0061420 -0.0000000), wk = 0.0029674 k( 3) = ( 0.0212766 0.0122841 -0.0000000), wk = 0.0029674 k( 4) = ( 0.0319149 0.0184261 -0.0000000), wk = 0.0029674 k( 5) = ( 0.0425532 0.0245681 -0.0000000), wk = 0.0029674 k( 6) = ( 0.0531915 0.0307101 -0.0000000), wk = 0.0029674 k( 7) = ( 0.0638298 0.0368521 -0.0000000), wk = 0.0029674 k( 8) = ( 0.0744681 0.0429942 -0.0000000), wk = 0.0029674 k( 9) = ( 0.0851064 0.0491362 -0.0000000), wk = 0.0029674 k( 10) = ( 0.0957447 0.0552782 -0.0000000), wk = 0.0029674 k( 11) = ( 0.1063830 0.0614202 -0.0000000), wk = 0.0029674 k( 12) = ( 0.1170213 0.0675623 -0.0000000), wk = 0.0029674 k( 13) = ( 0.1276596 0.0737043 -0.0000000), wk = 0.0029674 k( 14) = ( 0.1382979 0.0798463 -0.0000000), wk = 0.0029674 k( 15) = ( 0.1489362 0.0859883 -0.0000000), wk = 0.0029674 k( 16) = ( 0.1595745 0.0921304 -0.0000000), wk = 0.0029674 k( 17) = ( 0.1702128 0.0982724 -0.0000000), wk = 0.0029674 k( 18) = ( 0.1808511 0.1044144 -0.0000000), wk = 0.0029674 k( 19) = ( 0.1914894 0.1105564 -0.0000000), wk = 0.0029674 k( 20) = ( 0.2021277 0.1166985 -0.0000000), wk = 0.0029674 k( 21) = ( 0.2127660 0.1228405 -0.0000000), wk = 0.0029674 k( 22) = ( 0.2234043 0.1289825 -0.0000000), wk = 0.0029674 k( 23) = ( 0.2340425 0.1351245 -0.0000000), wk = 0.0029674 k( 24) = ( 0.2446809 0.1412666 -0.0000000), wk = 0.0029674 k( 25) = ( 0.2553191 0.1474086 -0.0000000), wk = 0.0029674 k( 26) = ( 0.2659574 0.1535506 -0.0000000), wk = 0.0029674 k( 27) = ( 0.2765957 0.1596926 -0.0000000), wk = 0.0029674 k( 28) = ( 0.2872340 0.1658347 -0.0000000), wk = 0.0029674 k( 29) = ( 0.2978723 0.1719767 -0.0000000), wk = 0.0029674 k( 30) = ( 0.3085106 0.1781187 -0.0000000), wk = 0.0029674 k( 31) = ( 0.3191489 0.1842607 -0.0000000), wk = 0.0029674 k( 32) = ( 0.3297872 0.1904027 -0.0000000), wk = 0.0029674 k( 33) = ( 0.3404255 0.1965448 -0.0000000), wk = 0.0029674 k( 34) = ( 0.3510638 0.2026868 -0.0000000), wk = 0.0029674 k( 35) = ( 0.3617021 0.2088288 -0.0000000), wk = 0.0029674 k( 36) = ( 0.3723404 0.2149708 -0.0000000), wk = 0.0029674 k( 37) = ( 0.3829787 0.2211129 -0.0000000), wk = 0.0029674 k( 38) = ( 0.3936170 0.2272549 -0.0000000), wk = 0.0029674 k( 39) = ( 0.4042553 0.2333969 -0.0000000), wk = 0.0029674 k( 40) = ( 0.4148936 0.2395389 -0.0000000), wk = 0.0029674 k( 41) = ( 0.4255319 0.2456810 -0.0000000), wk = 0.0029674 k( 42) = ( 0.4361702 0.2518230 -0.0000000), wk = 0.0029674 k( 43) = ( 0.4468085 0.2579650 -0.0000000), wk = 0.0029674 k( 44) = ( 0.4574468 0.2641070 -0.0000000), wk = 0.0029674 k( 45) = ( 0.4680851 0.2702491 -0.0000000), wk = 0.0029674 k( 46) = ( 0.4787234 0.2763911 -0.0000000), wk = 0.0029674 k( 47) = ( 0.4893617 0.2825331 -0.0000000), wk = 0.0029674 k( 48) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029674 k( 49) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029674 k( 50) = ( 0.4938272 0.2993668 -0.0000000), wk = 0.0029674 k( 51) = ( 0.4876543 0.3100585 -0.0000000), wk = 0.0029674 k( 52) = ( 0.4814815 0.3207502 -0.0000000), wk = 0.0029674 k( 53) = ( 0.4753086 0.3314418 -0.0000000), wk = 0.0029674 k( 54) = ( 0.4691358 0.3421335 -0.0000000), wk = 0.0029674 k( 55) = ( 0.4629630 0.3528252 -0.0000000), wk = 0.0029674 k( 56) = ( 0.4567901 0.3635168 -0.0000000), wk = 0.0029674 k( 57) = ( 0.4506173 0.3742085 -0.0000000), wk = 0.0029674 k( 58) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0029674 k( 59) = ( 0.4382716 0.3955918 -0.0000000), wk = 0.0029674 k( 60) = ( 0.4320988 0.4062835 -0.0000000), wk = 0.0029674 k( 61) = ( 0.4259259 0.4169752 -0.0000000), wk = 0.0029674 k( 62) = ( 0.4197531 0.4276669 -0.0000000), wk = 0.0029674 k( 63) = ( 0.4135802 0.4383585 -0.0000000), wk = 0.0029674 k( 64) = ( 0.4074074 0.4490502 -0.0000000), wk = 0.0029674 k( 65) = ( 0.4012346 0.4597419 -0.0000000), wk = 0.0029674 k( 66) = ( 0.3950617 0.4704335 -0.0000000), wk = 0.0029674 k( 67) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0029674 k( 68) = ( 0.3827160 0.4918169 -0.0000000), wk = 0.0029674 k( 69) = ( 0.3765432 0.5025086 -0.0000000), wk = 0.0029674 k( 70) = ( 0.3703704 0.5132002 -0.0000000), wk = 0.0029674 k( 71) = ( 0.3641975 0.5238919 -0.0000000), wk = 0.0029674 k( 72) = ( 0.3580247 0.5345836 -0.0000000), wk = 0.0029674 k( 73) = ( 0.3518519 0.5452753 -0.0000000), wk = 0.0029674 k( 74) = ( 0.3456790 0.5559669 -0.0000000), wk = 0.0029674 k( 75) = ( 0.3395062 0.5666586 -0.0000000), wk = 0.0029674 k( 76) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029674 k( 77) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029674 k( 78) = ( 0.3271605 0.5666586 -0.0000000), wk = 0.0029674 k( 79) = ( 0.3209877 0.5559669 -0.0000000), wk = 0.0029674 k( 80) = ( 0.3148148 0.5452752 -0.0000000), wk = 0.0029674 k( 81) = ( 0.3086420 0.5345836 -0.0000000), wk = 0.0029674 k( 82) = ( 0.3024691 0.5238919 -0.0000000), wk = 0.0029674 k( 83) = ( 0.2962963 0.5132002 -0.0000000), wk = 0.0029674 k( 84) = ( 0.2901235 0.5025086 -0.0000000), wk = 0.0029674 k( 85) = ( 0.2839506 0.4918169 -0.0000000), wk = 0.0029674 k( 86) = ( 0.2777778 0.4811252 -0.0000000), wk = 0.0029674 k( 87) = ( 0.2716049 0.4704336 -0.0000000), wk = 0.0029674 k( 88) = ( 0.2654321 0.4597419 -0.0000000), wk = 0.0029674 k( 89) = ( 0.2592593 0.4490502 -0.0000000), wk = 0.0029674 k( 90) = ( 0.2530864 0.4383585 -0.0000000), wk = 0.0029674 k( 91) = ( 0.2469136 0.4276669 -0.0000000), wk = 0.0029674 k( 92) = ( 0.2407407 0.4169752 -0.0000000), wk = 0.0029674 k( 93) = ( 0.2345679 0.4062835 -0.0000000), wk = 0.0029674 k( 94) = ( 0.2283951 0.3955918 -0.0000000), wk = 0.0029674 k( 95) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0029674 k( 96) = ( 0.2160494 0.3742085 -0.0000000), wk = 0.0029674 k( 97) = ( 0.2098765 0.3635168 -0.0000000), wk = 0.0029674 k( 98) = ( 0.2037037 0.3528252 -0.0000000), wk = 0.0029674 k( 99) = ( 0.1975309 0.3421335 -0.0000000), wk = 0.0029674 k( 100) = ( 0.1913580 0.3314418 -0.0000000), wk = 0.0029674 k( 101) = ( 0.1851852 0.3207502 -0.0000000), wk = 0.0029674 k( 102) = ( 0.1790123 0.3100585 -0.0000000), wk = 0.0029674 k( 103) = ( 0.1728395 0.2993668 -0.0000000), wk = 0.0029674 k( 104) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0029674 k( 105) = ( 0.1604938 0.2779835 -0.0000000), wk = 0.0029674 k( 106) = ( 0.1543210 0.2672918 -0.0000000), wk = 0.0029674 k( 107) = ( 0.1481482 0.2566001 -0.0000000), wk = 0.0029674 k( 108) = ( 0.1419753 0.2459085 -0.0000000), wk = 0.0029674 k( 109) = ( 0.1358025 0.2352168 -0.0000000), wk = 0.0029674 k( 110) = ( 0.1296296 0.2245251 -0.0000000), wk = 0.0029674 k( 111) = ( 0.1234568 0.2138334 -0.0000000), wk = 0.0029674 k( 112) = ( 0.1172839 0.2031418 -0.0000000), wk = 0.0029674 k( 113) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0029674 k( 114) = ( 0.1049383 0.1817584 -0.0000000), wk = 0.0029674 k( 115) = ( 0.0987654 0.1710667 -0.0000000), wk = 0.0029674 k( 116) = ( 0.0925926 0.1603751 -0.0000000), wk = 0.0029674 k( 117) = ( 0.0864198 0.1496834 -0.0000000), wk = 0.0029674 k( 118) = ( 0.0802469 0.1389917 -0.0000000), wk = 0.0029674 k( 119) = ( 0.0740741 0.1283001 -0.0000000), wk = 0.0029674 k( 120) = ( 0.0679012 0.1176084 -0.0000000), wk = 0.0029674 k( 121) = ( 0.0617284 0.1069167 -0.0000000), wk = 0.0029674 k( 122) = ( 0.0555556 0.0962251 -0.0000000), wk = 0.0029674 k( 123) = ( 0.0493827 0.0855334 -0.0000000), wk = 0.0029674 k( 124) = ( 0.0432099 0.0748417 -0.0000000), wk = 0.0029674 k( 125) = ( 0.0370370 0.0641500 -0.0000000), wk = 0.0029674 k( 126) = ( 0.0308642 0.0534584 -0.0000000), wk = 0.0029674 k( 127) = ( 0.0246914 0.0427667 -0.0000000), wk = 0.0029674 k( 128) = ( 0.0185185 0.0320750 -0.0000000), wk = 0.0029674 k( 129) = ( 0.0123457 0.0213833 -0.0000000), wk = 0.0029674 k( 130) = ( 0.0061728 0.0106917 -0.0000000), wk = 0.0029674 k( 131) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 133) = ( 0.0000000 0.0000000 0.0122350), wk = 0.0029674 k( 134) = ( 0.0000000 0.0000000 0.0244701), wk = 0.0029674 k( 135) = ( 0.0000000 0.0000000 0.0367051), wk = 0.0029674 k( 136) = ( 0.0000000 0.0000000 0.0489402), wk = 0.0029674 k( 137) = ( 0.0000000 0.0000000 0.0611752), wk = 0.0029674 k( 138) = ( 0.0000000 0.0000000 0.0734103), wk = 0.0029674 k( 139) = ( 0.0000000 0.0000000 0.0856453), wk = 0.0029674 k( 140) = ( 0.0000000 0.0000000 0.0978803), wk = 0.0029674 k( 141) = ( 0.0000000 0.0000000 0.1101154), wk = 0.0029674 k( 142) = ( 0.0000000 0.0000000 0.1223504), wk = 0.0029674 k( 143) = ( 0.0000000 0.0000000 0.1345855), wk = 0.0029674 k( 144) = ( 0.0000000 0.0000000 0.1468205), wk = 0.0029674 k( 145) = ( 0.0000000 0.0000000 0.1590556), wk = 0.0029674 k( 146) = ( 0.0000000 0.0000000 0.1712906), wk = 0.0029674 k( 147) = ( 0.0000000 0.0000000 0.1835256), wk = 0.0029674 k( 148) = ( 0.0000000 0.0000000 0.1957607), wk = 0.0029674 k( 149) = ( 0.0000000 0.0000000 0.2079957), wk = 0.0029674 k( 150) = ( 0.0000000 0.0000000 0.2202308), wk = 0.0029674 k( 151) = ( 0.0000000 0.0000000 0.2324658), wk = 0.0029674 k( 152) = ( 0.0000000 0.0000000 0.2447009), wk = 0.0029674 k( 153) = ( 0.0000000 0.0000000 0.2569359), wk = 0.0029674 k( 154) = ( 0.0000000 0.0000000 0.2691709), wk = 0.0029674 k( 155) = ( 0.0000000 0.0000000 0.2814060), wk = 0.0029674 k( 156) = ( 0.0000000 0.0000000 0.2936410), wk = 0.0029674 k( 157) = ( 0.0000000 0.0000000 0.2936410), wk = 0.0029674 k( 158) = ( 0.0106383 0.0061420 0.2936410), wk = 0.0029674 k( 159) = ( 0.0212766 0.0122841 0.2936410), wk = 0.0029674 k( 160) = ( 0.0319149 0.0184261 0.2936410), wk = 0.0029674 k( 161) = ( 0.0425532 0.0245681 0.2936410), wk = 0.0029674 k( 162) = ( 0.0531915 0.0307101 0.2936410), wk = 0.0029674 k( 163) = ( 0.0638298 0.0368521 0.2936410), wk = 0.0029674 k( 164) = ( 0.0744681 0.0429942 0.2936410), wk = 0.0029674 k( 165) = ( 0.0851064 0.0491362 0.2936410), wk = 0.0029674 k( 166) = ( 0.0957447 0.0552782 0.2936410), wk = 0.0029674 k( 167) = ( 0.1063830 0.0614202 0.2936410), wk = 0.0029674 k( 168) = ( 0.1170213 0.0675623 0.2936410), wk = 0.0029674 k( 169) = ( 0.1276596 0.0737043 0.2936410), wk = 0.0029674 k( 170) = ( 0.1382979 0.0798463 0.2936410), wk = 0.0029674 k( 171) = ( 0.1489362 0.0859883 0.2936410), wk = 0.0029674 k( 172) = ( 0.1595745 0.0921304 0.2936410), wk = 0.0029674 k( 173) = ( 0.1702128 0.0982724 0.2936410), wk = 0.0029674 k( 174) = ( 0.1808511 0.1044144 0.2936410), wk = 0.0029674 k( 175) = ( 0.1914894 0.1105564 0.2936410), wk = 0.0029674 k( 176) = ( 0.2021277 0.1166985 0.2936410), wk = 0.0029674 k( 177) = ( 0.2127660 0.1228405 0.2936410), wk = 0.0029674 k( 178) = ( 0.2234043 0.1289825 0.2936410), wk = 0.0029674 k( 179) = ( 0.2340425 0.1351245 0.2936410), wk = 0.0029674 k( 180) = ( 0.2446809 0.1412666 0.2936410), wk = 0.0029674 k( 181) = ( 0.2553191 0.1474086 0.2936410), wk = 0.0029674 k( 182) = ( 0.2659574 0.1535506 0.2936410), wk = 0.0029674 k( 183) = ( 0.2765957 0.1596926 0.2936410), wk = 0.0029674 k( 184) = ( 0.2872340 0.1658347 0.2936410), wk = 0.0029674 k( 185) = ( 0.2978723 0.1719767 0.2936410), wk = 0.0029674 k( 186) = ( 0.3085106 0.1781187 0.2936410), wk = 0.0029674 k( 187) = ( 0.3191489 0.1842607 0.2936410), wk = 0.0029674 k( 188) = ( 0.3297872 0.1904027 0.2936410), wk = 0.0029674 k( 189) = ( 0.3404255 0.1965448 0.2936410), wk = 0.0029674 k( 190) = ( 0.3510638 0.2026868 0.2936410), wk = 0.0029674 k( 191) = ( 0.3617021 0.2088288 0.2936410), wk = 0.0029674 k( 192) = ( 0.3723404 0.2149708 0.2936410), wk = 0.0029674 k( 193) = ( 0.3829787 0.2211129 0.2936410), wk = 0.0029674 k( 194) = ( 0.3936170 0.2272549 0.2936410), wk = 0.0029674 k( 195) = ( 0.4042553 0.2333969 0.2936410), wk = 0.0029674 k( 196) = ( 0.4148936 0.2395389 0.2936410), wk = 0.0029674 k( 197) = ( 0.4255319 0.2456810 0.2936410), wk = 0.0029674 k( 198) = ( 0.4361702 0.2518230 0.2936410), wk = 0.0029674 k( 199) = ( 0.4468085 0.2579650 0.2936410), wk = 0.0029674 k( 200) = ( 0.4574468 0.2641070 0.2936410), wk = 0.0029674 k( 201) = ( 0.4680851 0.2702491 0.2936410), wk = 0.0029674 k( 202) = ( 0.4787234 0.2763911 0.2936410), wk = 0.0029674 k( 203) = ( 0.4893617 0.2825331 0.2936410), wk = 0.0029674 k( 204) = ( 0.5000000 0.2886751 0.2936410), wk = 0.0029674 k( 205) = ( 0.5000000 0.2886751 0.2936410), wk = 0.0029674 k( 206) = ( 0.4938272 0.2993668 0.2936410), wk = 0.0029674 k( 207) = ( 0.4876543 0.3100585 0.2936410), wk = 0.0029674 k( 208) = ( 0.4814815 0.3207502 0.2936410), wk = 0.0029674 k( 209) = ( 0.4753086 0.3314418 0.2936410), wk = 0.0029674 k( 210) = ( 0.4691358 0.3421335 0.2936410), wk = 0.0029674 k( 211) = ( 0.4629630 0.3528252 0.2936410), wk = 0.0029674 k( 212) = ( 0.4567901 0.3635168 0.2936410), wk = 0.0029674 k( 213) = ( 0.4506173 0.3742085 0.2936410), wk = 0.0029674 k( 214) = ( 0.4444444 0.3849002 0.2936410), wk = 0.0029674 k( 215) = ( 0.4382716 0.3955918 0.2936410), wk = 0.0029674 k( 216) = ( 0.4320988 0.4062835 0.2936410), wk = 0.0029674 k( 217) = ( 0.4259259 0.4169752 0.2936410), wk = 0.0029674 k( 218) = ( 0.4197531 0.4276669 0.2936410), wk = 0.0029674 k( 219) = ( 0.4135802 0.4383585 0.2936410), wk = 0.0029674 k( 220) = ( 0.4074074 0.4490502 0.2936410), wk = 0.0029674 k( 221) = ( 0.4012346 0.4597419 0.2936410), wk = 0.0029674 k( 222) = ( 0.3950617 0.4704335 0.2936410), wk = 0.0029674 k( 223) = ( 0.3888889 0.4811252 0.2936410), wk = 0.0029674 k( 224) = ( 0.3827160 0.4918169 0.2936410), wk = 0.0029674 k( 225) = ( 0.3765432 0.5025086 0.2936410), wk = 0.0029674 k( 226) = ( 0.3703704 0.5132002 0.2936410), wk = 0.0029674 k( 227) = ( 0.3641975 0.5238919 0.2936410), wk = 0.0029674 k( 228) = ( 0.3580247 0.5345836 0.2936410), wk = 0.0029674 k( 229) = ( 0.3518519 0.5452753 0.2936410), wk = 0.0029674 k( 230) = ( 0.3456790 0.5559669 0.2936410), wk = 0.0029674 k( 231) = ( 0.3395062 0.5666586 0.2936410), wk = 0.0029674 k( 232) = ( 0.3333333 0.5773503 0.2936410), wk = 0.0029674 k( 233) = ( 0.3333333 0.5773503 0.2936410), wk = 0.0029674 k( 234) = ( 0.3271605 0.5666586 0.2936410), wk = 0.0029674 k( 235) = ( 0.3209877 0.5559669 0.2936410), wk = 0.0029674 k( 236) = ( 0.3148148 0.5452752 0.2936410), wk = 0.0029674 k( 237) = ( 0.3086420 0.5345836 0.2936410), wk = 0.0029674 k( 238) = ( 0.3024691 0.5238919 0.2936410), wk = 0.0029674 k( 239) = ( 0.2962963 0.5132002 0.2936410), wk = 0.0029674 k( 240) = ( 0.2901235 0.5025086 0.2936410), wk = 0.0029674 k( 241) = ( 0.2839506 0.4918169 0.2936410), wk = 0.0029674 k( 242) = ( 0.2777778 0.4811252 0.2936410), wk = 0.0029674 k( 243) = ( 0.2716049 0.4704336 0.2936410), wk = 0.0029674 k( 244) = ( 0.2654321 0.4597419 0.2936410), wk = 0.0029674 k( 245) = ( 0.2592593 0.4490502 0.2936410), wk = 0.0029674 k( 246) = ( 0.2530864 0.4383585 0.2936410), wk = 0.0029674 k( 247) = ( 0.2469136 0.4276669 0.2936410), wk = 0.0029674 k( 248) = ( 0.2407407 0.4169752 0.2936410), wk = 0.0029674 k( 249) = ( 0.2345679 0.4062835 0.2936410), wk = 0.0029674 k( 250) = ( 0.2283951 0.3955918 0.2936410), wk = 0.0029674 k( 251) = ( 0.2222222 0.3849002 0.2936410), wk = 0.0029674 k( 252) = ( 0.2160494 0.3742085 0.2936410), wk = 0.0029674 k( 253) = ( 0.2098765 0.3635168 0.2936410), wk = 0.0029674 k( 254) = ( 0.2037037 0.3528252 0.2936410), wk = 0.0029674 k( 255) = ( 0.1975309 0.3421335 0.2936410), wk = 0.0029674 k( 256) = ( 0.1913580 0.3314418 0.2936410), wk = 0.0029674 k( 257) = ( 0.1851852 0.3207502 0.2936410), wk = 0.0029674 k( 258) = ( 0.1790123 0.3100585 0.2936410), wk = 0.0029674 k( 259) = ( 0.1728395 0.2993668 0.2936410), wk = 0.0029674 k( 260) = ( 0.1666667 0.2886751 0.2936410), wk = 0.0029674 k( 261) = ( 0.1604938 0.2779835 0.2936410), wk = 0.0029674 k( 262) = ( 0.1543210 0.2672918 0.2936410), wk = 0.0029674 k( 263) = ( 0.1481482 0.2566001 0.2936410), wk = 0.0029674 k( 264) = ( 0.1419753 0.2459085 0.2936410), wk = 0.0029674 k( 265) = ( 0.1358025 0.2352168 0.2936410), wk = 0.0029674 k( 266) = ( 0.1296296 0.2245251 0.2936410), wk = 0.0029674 k( 267) = ( 0.1234568 0.2138334 0.2936410), wk = 0.0029674 k( 268) = ( 0.1172839 0.2031418 0.2936410), wk = 0.0029674 k( 269) = ( 0.1111111 0.1924501 0.2936410), wk = 0.0029674 k( 270) = ( 0.1049383 0.1817584 0.2936410), wk = 0.0029674 k( 271) = ( 0.0987654 0.1710667 0.2936410), wk = 0.0029674 k( 272) = ( 0.0925926 0.1603751 0.2936410), wk = 0.0029674 k( 273) = ( 0.0864198 0.1496834 0.2936410), wk = 0.0029674 k( 274) = ( 0.0802469 0.1389917 0.2936410), wk = 0.0029674 k( 275) = ( 0.0740741 0.1283001 0.2936410), wk = 0.0029674 k( 276) = ( 0.0679012 0.1176084 0.2936410), wk = 0.0029674 k( 277) = ( 0.0617284 0.1069167 0.2936410), wk = 0.0029674 k( 278) = ( 0.0555556 0.0962251 0.2936410), wk = 0.0029674 k( 279) = ( 0.0493827 0.0855334 0.2936410), wk = 0.0029674 k( 280) = ( 0.0432099 0.0748417 0.2936410), wk = 0.0029674 k( 281) = ( 0.0370370 0.0641500 0.2936410), wk = 0.0029674 k( 282) = ( 0.0308642 0.0534584 0.2936410), wk = 0.0029674 k( 283) = ( 0.0246914 0.0427667 0.2936410), wk = 0.0029674 k( 284) = ( 0.0185185 0.0320750 0.2936410), wk = 0.0029674 k( 285) = ( 0.0123457 0.0213833 0.2936410), wk = 0.0029674 k( 286) = ( 0.0061728 0.0106917 0.2936410), wk = 0.0029674 k( 287) = ( 0.0000000 0.0000000 0.2936410), wk = 0.0029674 k( 288) = ( 0.5000000 0.2886751 0.2936410), wk = 0.0029674 k( 289) = ( 0.5000000 0.2886751 0.2814060), wk = 0.0029674 k( 290) = ( 0.5000000 0.2886751 0.2691709), wk = 0.0029674 k( 291) = ( 0.5000000 0.2886751 0.2569359), wk = 0.0029674 k( 292) = ( 0.5000000 0.2886751 0.2447009), wk = 0.0029674 k( 293) = ( 0.5000000 0.2886751 0.2324658), wk = 0.0029674 k( 294) = ( 0.5000000 0.2886751 0.2202308), wk = 0.0029674 k( 295) = ( 0.5000000 0.2886751 0.2079957), wk = 0.0029674 k( 296) = ( 0.5000000 0.2886751 0.1957607), wk = 0.0029674 k( 297) = ( 0.5000000 0.2886751 0.1835256), wk = 0.0029674 k( 298) = ( 0.5000000 0.2886751 0.1712906), wk = 0.0029674 k( 299) = ( 0.5000000 0.2886751 0.1590556), wk = 0.0029674 k( 300) = ( 0.5000000 0.2886751 0.1468205), wk = 0.0029674 k( 301) = ( 0.5000000 0.2886751 0.1345855), wk = 0.0029674 k( 302) = ( 0.5000000 0.2886751 0.1223504), wk = 0.0029674 k( 303) = ( 0.5000000 0.2886751 0.1101154), wk = 0.0029674 k( 304) = ( 0.5000000 0.2886751 0.0978803), wk = 0.0029674 k( 305) = ( 0.5000000 0.2886751 0.0856453), wk = 0.0029674 k( 306) = ( 0.5000000 0.2886751 0.0734103), wk = 0.0029674 k( 307) = ( 0.5000000 0.2886751 0.0611752), wk = 0.0029674 k( 308) = ( 0.5000000 0.2886751 0.0489402), wk = 0.0029674 k( 309) = ( 0.5000000 0.2886751 0.0367051), wk = 0.0029674 k( 310) = ( 0.5000000 0.2886751 0.0244701), wk = 0.0029674 k( 311) = ( 0.5000000 0.2886751 0.0122350), wk = 0.0029674 k( 312) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029674 k( 313) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029674 k( 314) = ( 0.3333333 0.5773503 0.0122350), wk = 0.0029674 k( 315) = ( 0.3333333 0.5773503 0.0244701), wk = 0.0029674 k( 316) = ( 0.3333333 0.5773503 0.0367051), wk = 0.0029674 k( 317) = ( 0.3333333 0.5773503 0.0489402), wk = 0.0029674 k( 318) = ( 0.3333333 0.5773503 0.0611752), wk = 0.0029674 k( 319) = ( 0.3333333 0.5773503 0.0734103), wk = 0.0029674 k( 320) = ( 0.3333333 0.5773503 0.0856453), wk = 0.0029674 k( 321) = ( 0.3333333 0.5773503 0.0978803), wk = 0.0029674 k( 322) = ( 0.3333333 0.5773503 0.1101154), wk = 0.0029674 k( 323) = ( 0.3333333 0.5773503 0.1223504), wk = 0.0029674 k( 324) = ( 0.3333333 0.5773503 0.1345855), wk = 0.0029674 k( 325) = ( 0.3333333 0.5773503 0.1468205), wk = 0.0029674 k( 326) = ( 0.3333333 0.5773503 0.1590556), wk = 0.0029674 k( 327) = ( 0.3333333 0.5773503 0.1712906), wk = 0.0029674 k( 328) = ( 0.3333333 0.5773503 0.1835256), wk = 0.0029674 k( 329) = ( 0.3333333 0.5773503 0.1957607), wk = 0.0029674 k( 330) = ( 0.3333333 0.5773503 0.2079957), wk = 0.0029674 k( 331) = ( 0.3333333 0.5773503 0.2202308), wk = 0.0029674 k( 332) = ( 0.3333333 0.5773503 0.2324658), wk = 0.0029674 k( 333) = ( 0.3333333 0.5773503 0.2447009), wk = 0.0029674 k( 334) = ( 0.3333333 0.5773503 0.2569359), wk = 0.0029674 k( 335) = ( 0.3333333 0.5773503 0.2691709), wk = 0.0029674 k( 336) = ( 0.3333333 0.5773503 0.2814060), wk = 0.0029674 k( 337) = ( 0.3333333 0.5773503 0.2936410), wk = 0.0029674 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0106383 -0.0000000 -0.0000000), wk = 0.0029674 k( 3) = ( 0.0212766 -0.0000000 -0.0000000), wk = 0.0029674 k( 4) = ( 0.0319149 -0.0000000 -0.0000000), wk = 0.0029674 k( 5) = ( 0.0425532 -0.0000000 -0.0000000), wk = 0.0029674 k( 6) = ( 0.0531915 -0.0000000 -0.0000000), wk = 0.0029674 k( 7) = ( 0.0638298 -0.0000000 -0.0000000), wk = 0.0029674 k( 8) = ( 0.0744681 -0.0000000 0.0000000), wk = 0.0029674 k( 9) = ( 0.0851064 -0.0000000 -0.0000000), wk = 0.0029674 k( 10) = ( 0.0957447 0.0000000 -0.0000000), wk = 0.0029674 k( 11) = ( 0.1063830 -0.0000000 -0.0000000), wk = 0.0029674 k( 12) = ( 0.1170213 -0.0000000 -0.0000000), wk = 0.0029674 k( 13) = ( 0.1276596 -0.0000000 -0.0000000), wk = 0.0029674 k( 14) = ( 0.1382979 -0.0000000 -0.0000000), wk = 0.0029674 k( 15) = ( 0.1489362 -0.0000000 -0.0000000), wk = 0.0029674 k( 16) = ( 0.1595745 -0.0000000 0.0000000), wk = 0.0029674 k( 17) = ( 0.1702128 0.0000000 -0.0000000), wk = 0.0029674 k( 18) = ( 0.1808511 -0.0000000 -0.0000000), wk = 0.0029674 k( 19) = ( 0.1914894 0.0000000 -0.0000000), wk = 0.0029674 k( 20) = ( 0.2021277 -0.0000000 -0.0000000), wk = 0.0029674 k( 21) = ( 0.2127660 -0.0000000 -0.0000000), wk = 0.0029674 k( 22) = ( 0.2234043 0.0000000 -0.0000000), wk = 0.0029674 k( 23) = ( 0.2340425 -0.0000000 -0.0000000), wk = 0.0029674 k( 24) = ( 0.2446809 -0.0000000 -0.0000000), wk = 0.0029674 k( 25) = ( 0.2553191 -0.0000000 -0.0000000), wk = 0.0029674 k( 26) = ( 0.2659574 0.0000000 0.0000000), wk = 0.0029674 k( 27) = ( 0.2765957 -0.0000000 -0.0000000), wk = 0.0029674 k( 28) = ( 0.2872340 -0.0000000 -0.0000000), wk = 0.0029674 k( 29) = ( 0.2978723 -0.0000000 -0.0000000), wk = 0.0029674 k( 30) = ( 0.3085106 -0.0000000 -0.0000000), wk = 0.0029674 k( 31) = ( 0.3191489 -0.0000000 0.0000000), wk = 0.0029674 k( 32) = ( 0.3297872 -0.0000000 -0.0000000), wk = 0.0029674 k( 33) = ( 0.3404255 0.0000000 0.0000000), wk = 0.0029674 k( 34) = ( 0.3510638 0.0000000 0.0000000), wk = 0.0029674 k( 35) = ( 0.3617021 0.0000000 -0.0000000), wk = 0.0029674 k( 36) = ( 0.3723404 -0.0000000 -0.0000000), wk = 0.0029674 k( 37) = ( 0.3829787 0.0000000 -0.0000000), wk = 0.0029674 k( 38) = ( 0.3936170 -0.0000000 -0.0000000), wk = 0.0029674 k( 39) = ( 0.4042553 -0.0000000 -0.0000000), wk = 0.0029674 k( 40) = ( 0.4148936 -0.0000000 -0.0000000), wk = 0.0029674 k( 41) = ( 0.4255319 -0.0000000 -0.0000000), wk = 0.0029674 k( 42) = ( 0.4361702 -0.0000000 -0.0000000), wk = 0.0029674 k( 43) = ( 0.4468085 -0.0000000 -0.0000000), wk = 0.0029674 k( 44) = ( 0.4574468 -0.0000000 -0.0000000), wk = 0.0029674 k( 45) = ( 0.4680851 -0.0000000 0.0000000), wk = 0.0029674 k( 46) = ( 0.4787234 -0.0000000 -0.0000000), wk = 0.0029674 k( 47) = ( 0.4893617 -0.0000000 -0.0000000), wk = 0.0029674 k( 48) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0029674 k( 49) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0029674 k( 50) = ( 0.4938272 0.0123457 -0.0000000), wk = 0.0029674 k( 51) = ( 0.4876543 0.0246914 -0.0000000), wk = 0.0029674 k( 52) = ( 0.4814815 0.0370370 -0.0000000), wk = 0.0029674 k( 53) = ( 0.4753086 0.0493827 0.0000000), wk = 0.0029674 k( 54) = ( 0.4691358 0.0617284 -0.0000000), wk = 0.0029674 k( 55) = ( 0.4629630 0.0740741 -0.0000000), wk = 0.0029674 k( 56) = ( 0.4567901 0.0864197 -0.0000000), wk = 0.0029674 k( 57) = ( 0.4506173 0.0987654 0.0000000), wk = 0.0029674 k( 58) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0029674 k( 59) = ( 0.4382716 0.1234568 0.0000000), wk = 0.0029674 k( 60) = ( 0.4320988 0.1358025 -0.0000000), wk = 0.0029674 k( 61) = ( 0.4259259 0.1481482 0.0000000), wk = 0.0029674 k( 62) = ( 0.4197531 0.1604938 -0.0000000), wk = 0.0029674 k( 63) = ( 0.4135802 0.1728395 -0.0000000), wk = 0.0029674 k( 64) = ( 0.4074074 0.1851852 -0.0000000), wk = 0.0029674 k( 65) = ( 0.4012346 0.1975309 -0.0000000), wk = 0.0029674 k( 66) = ( 0.3950617 0.2098765 -0.0000000), wk = 0.0029674 k( 67) = ( 0.3888889 0.2222222 -0.0000000), wk = 0.0029674 k( 68) = ( 0.3827160 0.2345679 0.0000000), wk = 0.0029674 k( 69) = ( 0.3765432 0.2469136 -0.0000000), wk = 0.0029674 k( 70) = ( 0.3703704 0.2592593 -0.0000000), wk = 0.0029674 k( 71) = ( 0.3641975 0.2716049 -0.0000000), wk = 0.0029674 k( 72) = ( 0.3580247 0.2839506 -0.0000000), wk = 0.0029674 k( 73) = ( 0.3518519 0.2962963 0.0000000), wk = 0.0029674 k( 74) = ( 0.3456790 0.3086420 0.0000000), wk = 0.0029674 k( 75) = ( 0.3395062 0.3209877 -0.0000000), wk = 0.0029674 k( 76) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0029674 k( 77) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0029674 k( 78) = ( 0.3271605 0.3271605 -0.0000000), wk = 0.0029674 k( 79) = ( 0.3209877 0.3209877 -0.0000000), wk = 0.0029674 k( 80) = ( 0.3148148 0.3148148 0.0000000), wk = 0.0029674 k( 81) = ( 0.3086420 0.3086420 -0.0000000), wk = 0.0029674 k( 82) = ( 0.3024691 0.3024691 -0.0000000), wk = 0.0029674 k( 83) = ( 0.2962963 0.2962963 -0.0000000), wk = 0.0029674 k( 84) = ( 0.2901235 0.2901235 -0.0000000), wk = 0.0029674 k( 85) = ( 0.2839506 0.2839506 0.0000000), wk = 0.0029674 k( 86) = ( 0.2777778 0.2777778 0.0000000), wk = 0.0029674 k( 87) = ( 0.2716049 0.2716049 -0.0000000), wk = 0.0029674 k( 88) = ( 0.2654321 0.2654321 -0.0000000), wk = 0.0029674 k( 89) = ( 0.2592593 0.2592593 -0.0000000), wk = 0.0029674 k( 90) = ( 0.2530864 0.2530864 -0.0000000), wk = 0.0029674 k( 91) = ( 0.2469136 0.2469136 0.0000000), wk = 0.0029674 k( 92) = ( 0.2407407 0.2407407 0.0000000), wk = 0.0029674 k( 93) = ( 0.2345679 0.2345679 -0.0000000), wk = 0.0029674 k( 94) = ( 0.2283951 0.2283951 -0.0000000), wk = 0.0029674 k( 95) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0029674 k( 96) = ( 0.2160494 0.2160494 -0.0000000), wk = 0.0029674 k( 97) = ( 0.2098765 0.2098765 -0.0000000), wk = 0.0029674 k( 98) = ( 0.2037037 0.2037037 -0.0000000), wk = 0.0029674 k( 99) = ( 0.1975309 0.1975309 -0.0000000), wk = 0.0029674 k( 100) = ( 0.1913580 0.1913580 0.0000000), wk = 0.0029674 k( 101) = ( 0.1851852 0.1851852 -0.0000000), wk = 0.0029674 k( 102) = ( 0.1790123 0.1790123 0.0000000), wk = 0.0029674 k( 103) = ( 0.1728395 0.1728395 -0.0000000), wk = 0.0029674 k( 104) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0029674 k( 105) = ( 0.1604938 0.1604938 -0.0000000), wk = 0.0029674 k( 106) = ( 0.1543210 0.1543210 -0.0000000), wk = 0.0029674 k( 107) = ( 0.1481482 0.1481482 -0.0000000), wk = 0.0029674 k( 108) = ( 0.1419753 0.1419753 0.0000000), wk = 0.0029674 k( 109) = ( 0.1358025 0.1358025 -0.0000000), wk = 0.0029674 k( 110) = ( 0.1296296 0.1296296 -0.0000000), wk = 0.0029674 k( 111) = ( 0.1234568 0.1234568 0.0000000), wk = 0.0029674 k( 112) = ( 0.1172839 0.1172839 -0.0000000), wk = 0.0029674 k( 113) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0029674 k( 114) = ( 0.1049383 0.1049383 -0.0000000), wk = 0.0029674 k( 115) = ( 0.0987654 0.0987654 -0.0000000), wk = 0.0029674 k( 116) = ( 0.0925926 0.0925926 0.0000000), wk = 0.0029674 k( 117) = ( 0.0864198 0.0864197 -0.0000000), wk = 0.0029674 k( 118) = ( 0.0802469 0.0802469 -0.0000000), wk = 0.0029674 k( 119) = ( 0.0740741 0.0740741 0.0000000), wk = 0.0029674 k( 120) = ( 0.0679012 0.0679012 -0.0000000), wk = 0.0029674 k( 121) = ( 0.0617284 0.0617284 -0.0000000), wk = 0.0029674 k( 122) = ( 0.0555556 0.0555556 0.0000000), wk = 0.0029674 k( 123) = ( 0.0493827 0.0493827 -0.0000000), wk = 0.0029674 k( 124) = ( 0.0432099 0.0432099 0.0000000), wk = 0.0029674 k( 125) = ( 0.0370370 0.0370370 0.0000000), wk = 0.0029674 k( 126) = ( 0.0308642 0.0308642 -0.0000000), wk = 0.0029674 k( 127) = ( 0.0246914 0.0246914 -0.0000000), wk = 0.0029674 k( 128) = ( 0.0185185 0.0185185 0.0000000), wk = 0.0029674 k( 129) = ( 0.0123457 0.0123457 -0.0000000), wk = 0.0029674 k( 130) = ( 0.0061728 0.0061728 -0.0000000), wk = 0.0029674 k( 131) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 133) = ( 0.0000000 0.0000000 0.0208333), wk = 0.0029674 k( 134) = ( 0.0000000 0.0000000 0.0416667), wk = 0.0029674 k( 135) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0029674 k( 136) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0029674 k( 137) = ( 0.0000000 0.0000000 0.1041667), wk = 0.0029674 k( 138) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0029674 k( 139) = ( 0.0000000 0.0000000 0.1458333), wk = 0.0029674 k( 140) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0029674 k( 141) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0029674 k( 142) = ( 0.0000000 0.0000000 0.2083333), wk = 0.0029674 k( 143) = ( 0.0000000 0.0000000 0.2291667), wk = 0.0029674 k( 144) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0029674 k( 145) = ( 0.0000000 0.0000000 0.2708333), wk = 0.0029674 k( 146) = ( 0.0000000 0.0000000 0.2916667), wk = 0.0029674 k( 147) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0029674 k( 148) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0029674 k( 149) = ( 0.0000000 0.0000000 0.3541667), wk = 0.0029674 k( 150) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0029674 k( 151) = ( 0.0000000 0.0000000 0.3958333), wk = 0.0029674 k( 152) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0029674 k( 153) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0029674 k( 154) = ( 0.0000000 0.0000000 0.4583333), wk = 0.0029674 k( 155) = ( 0.0000000 0.0000000 0.4791667), wk = 0.0029674 k( 156) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029674 k( 157) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029674 k( 158) = ( 0.0106383 -0.0000000 0.5000000), wk = 0.0029674 k( 159) = ( 0.0212766 -0.0000000 0.5000000), wk = 0.0029674 k( 160) = ( 0.0319149 -0.0000000 0.5000000), wk = 0.0029674 k( 161) = ( 0.0425532 -0.0000000 0.5000000), wk = 0.0029674 k( 162) = ( 0.0531915 -0.0000000 0.5000000), wk = 0.0029674 k( 163) = ( 0.0638298 -0.0000000 0.5000000), wk = 0.0029674 k( 164) = ( 0.0744681 -0.0000000 0.5000000), wk = 0.0029674 k( 165) = ( 0.0851064 -0.0000000 0.5000000), wk = 0.0029674 k( 166) = ( 0.0957447 0.0000000 0.5000000), wk = 0.0029674 k( 167) = ( 0.1063830 -0.0000000 0.5000000), wk = 0.0029674 k( 168) = ( 0.1170213 -0.0000000 0.5000000), wk = 0.0029674 k( 169) = ( 0.1276596 -0.0000000 0.5000000), wk = 0.0029674 k( 170) = ( 0.1382979 -0.0000000 0.5000000), wk = 0.0029674 k( 171) = ( 0.1489362 -0.0000000 0.5000000), wk = 0.0029674 k( 172) = ( 0.1595745 -0.0000000 0.5000000), wk = 0.0029674 k( 173) = ( 0.1702128 0.0000000 0.5000000), wk = 0.0029674 k( 174) = ( 0.1808511 -0.0000000 0.5000000), wk = 0.0029674 k( 175) = ( 0.1914894 0.0000000 0.5000000), wk = 0.0029674 k( 176) = ( 0.2021277 -0.0000000 0.5000000), wk = 0.0029674 k( 177) = ( 0.2127660 -0.0000000 0.5000000), wk = 0.0029674 k( 178) = ( 0.2234043 0.0000000 0.5000000), wk = 0.0029674 k( 179) = ( 0.2340425 -0.0000000 0.5000000), wk = 0.0029674 k( 180) = ( 0.2446809 -0.0000000 0.5000000), wk = 0.0029674 k( 181) = ( 0.2553191 -0.0000000 0.5000000), wk = 0.0029674 k( 182) = ( 0.2659574 0.0000000 0.5000000), wk = 0.0029674 k( 183) = ( 0.2765957 -0.0000000 0.5000000), wk = 0.0029674 k( 184) = ( 0.2872340 -0.0000000 0.5000000), wk = 0.0029674 k( 185) = ( 0.2978723 -0.0000000 0.5000000), wk = 0.0029674 k( 186) = ( 0.3085106 -0.0000000 0.5000000), wk = 0.0029674 k( 187) = ( 0.3191489 -0.0000000 0.5000000), wk = 0.0029674 k( 188) = ( 0.3297872 -0.0000000 0.5000000), wk = 0.0029674 k( 189) = ( 0.3404255 0.0000000 0.5000000), wk = 0.0029674 k( 190) = ( 0.3510638 0.0000000 0.5000000), wk = 0.0029674 k( 191) = ( 0.3617021 0.0000000 0.5000000), wk = 0.0029674 k( 192) = ( 0.3723404 -0.0000000 0.5000000), wk = 0.0029674 k( 193) = ( 0.3829787 0.0000000 0.5000000), wk = 0.0029674 k( 194) = ( 0.3936170 -0.0000000 0.5000000), wk = 0.0029674 k( 195) = ( 0.4042553 -0.0000000 0.5000000), wk = 0.0029674 k( 196) = ( 0.4148936 -0.0000000 0.5000000), wk = 0.0029674 k( 197) = ( 0.4255319 -0.0000000 0.5000000), wk = 0.0029674 k( 198) = ( 0.4361702 -0.0000000 0.5000000), wk = 0.0029674 k( 199) = ( 0.4468085 -0.0000000 0.5000000), wk = 0.0029674 k( 200) = ( 0.4574468 -0.0000000 0.5000000), wk = 0.0029674 k( 201) = ( 0.4680851 -0.0000000 0.5000000), wk = 0.0029674 k( 202) = ( 0.4787234 -0.0000000 0.5000000), wk = 0.0029674 k( 203) = ( 0.4893617 -0.0000000 0.5000000), wk = 0.0029674 k( 204) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 k( 205) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 k( 206) = ( 0.4938272 0.0123457 0.5000000), wk = 0.0029674 k( 207) = ( 0.4876543 0.0246914 0.5000000), wk = 0.0029674 k( 208) = ( 0.4814815 0.0370370 0.5000000), wk = 0.0029674 k( 209) = ( 0.4753086 0.0493827 0.5000000), wk = 0.0029674 k( 210) = ( 0.4691358 0.0617284 0.5000000), wk = 0.0029674 k( 211) = ( 0.4629630 0.0740741 0.5000000), wk = 0.0029674 k( 212) = ( 0.4567901 0.0864197 0.5000000), wk = 0.0029674 k( 213) = ( 0.4506173 0.0987654 0.5000000), wk = 0.0029674 k( 214) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0029674 k( 215) = ( 0.4382716 0.1234568 0.5000000), wk = 0.0029674 k( 216) = ( 0.4320988 0.1358025 0.5000000), wk = 0.0029674 k( 217) = ( 0.4259259 0.1481482 0.5000000), wk = 0.0029674 k( 218) = ( 0.4197531 0.1604938 0.5000000), wk = 0.0029674 k( 219) = ( 0.4135802 0.1728395 0.5000000), wk = 0.0029674 k( 220) = ( 0.4074074 0.1851852 0.5000000), wk = 0.0029674 k( 221) = ( 0.4012346 0.1975309 0.5000000), wk = 0.0029674 k( 222) = ( 0.3950617 0.2098765 0.5000000), wk = 0.0029674 k( 223) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0029674 k( 224) = ( 0.3827160 0.2345679 0.5000000), wk = 0.0029674 k( 225) = ( 0.3765432 0.2469136 0.5000000), wk = 0.0029674 k( 226) = ( 0.3703704 0.2592593 0.5000000), wk = 0.0029674 k( 227) = ( 0.3641975 0.2716049 0.5000000), wk = 0.0029674 k( 228) = ( 0.3580247 0.2839506 0.5000000), wk = 0.0029674 k( 229) = ( 0.3518519 0.2962963 0.5000000), wk = 0.0029674 k( 230) = ( 0.3456790 0.3086420 0.5000000), wk = 0.0029674 k( 231) = ( 0.3395062 0.3209877 0.5000000), wk = 0.0029674 k( 232) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029674 k( 233) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029674 k( 234) = ( 0.3271605 0.3271605 0.5000000), wk = 0.0029674 k( 235) = ( 0.3209877 0.3209877 0.5000000), wk = 0.0029674 k( 236) = ( 0.3148148 0.3148148 0.5000000), wk = 0.0029674 k( 237) = ( 0.3086420 0.3086420 0.5000000), wk = 0.0029674 k( 238) = ( 0.3024691 0.3024691 0.5000000), wk = 0.0029674 k( 239) = ( 0.2962963 0.2962963 0.5000000), wk = 0.0029674 k( 240) = ( 0.2901235 0.2901235 0.5000000), wk = 0.0029674 k( 241) = ( 0.2839506 0.2839506 0.5000000), wk = 0.0029674 k( 242) = ( 0.2777778 0.2777778 0.5000000), wk = 0.0029674 k( 243) = ( 0.2716049 0.2716049 0.5000000), wk = 0.0029674 k( 244) = ( 0.2654321 0.2654321 0.5000000), wk = 0.0029674 k( 245) = ( 0.2592593 0.2592593 0.5000000), wk = 0.0029674 k( 246) = ( 0.2530864 0.2530864 0.5000000), wk = 0.0029674 k( 247) = ( 0.2469136 0.2469136 0.5000000), wk = 0.0029674 k( 248) = ( 0.2407407 0.2407407 0.5000000), wk = 0.0029674 k( 249) = ( 0.2345679 0.2345679 0.5000000), wk = 0.0029674 k( 250) = ( 0.2283951 0.2283951 0.5000000), wk = 0.0029674 k( 251) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0029674 k( 252) = ( 0.2160494 0.2160494 0.5000000), wk = 0.0029674 k( 253) = ( 0.2098765 0.2098765 0.5000000), wk = 0.0029674 k( 254) = ( 0.2037037 0.2037037 0.5000000), wk = 0.0029674 k( 255) = ( 0.1975309 0.1975309 0.5000000), wk = 0.0029674 k( 256) = ( 0.1913580 0.1913580 0.5000000), wk = 0.0029674 k( 257) = ( 0.1851852 0.1851852 0.5000000), wk = 0.0029674 k( 258) = ( 0.1790123 0.1790123 0.5000000), wk = 0.0029674 k( 259) = ( 0.1728395 0.1728395 0.5000000), wk = 0.0029674 k( 260) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0029674 k( 261) = ( 0.1604938 0.1604938 0.5000000), wk = 0.0029674 k( 262) = ( 0.1543210 0.1543210 0.5000000), wk = 0.0029674 k( 263) = ( 0.1481482 0.1481482 0.5000000), wk = 0.0029674 k( 264) = ( 0.1419753 0.1419753 0.5000000), wk = 0.0029674 k( 265) = ( 0.1358025 0.1358025 0.5000000), wk = 0.0029674 k( 266) = ( 0.1296296 0.1296296 0.5000000), wk = 0.0029674 k( 267) = ( 0.1234568 0.1234568 0.5000000), wk = 0.0029674 k( 268) = ( 0.1172839 0.1172839 0.5000000), wk = 0.0029674 k( 269) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0029674 k( 270) = ( 0.1049383 0.1049383 0.5000000), wk = 0.0029674 k( 271) = ( 0.0987654 0.0987654 0.5000000), wk = 0.0029674 k( 272) = ( 0.0925926 0.0925926 0.5000000), wk = 0.0029674 k( 273) = ( 0.0864198 0.0864197 0.5000000), wk = 0.0029674 k( 274) = ( 0.0802469 0.0802469 0.5000000), wk = 0.0029674 k( 275) = ( 0.0740741 0.0740741 0.5000000), wk = 0.0029674 k( 276) = ( 0.0679012 0.0679012 0.5000000), wk = 0.0029674 k( 277) = ( 0.0617284 0.0617284 0.5000000), wk = 0.0029674 k( 278) = ( 0.0555556 0.0555556 0.5000000), wk = 0.0029674 k( 279) = ( 0.0493827 0.0493827 0.5000000), wk = 0.0029674 k( 280) = ( 0.0432099 0.0432099 0.5000000), wk = 0.0029674 k( 281) = ( 0.0370370 0.0370370 0.5000000), wk = 0.0029674 k( 282) = ( 0.0308642 0.0308642 0.5000000), wk = 0.0029674 k( 283) = ( 0.0246914 0.0246914 0.5000000), wk = 0.0029674 k( 284) = ( 0.0185185 0.0185185 0.5000000), wk = 0.0029674 k( 285) = ( 0.0123457 0.0123457 0.5000000), wk = 0.0029674 k( 286) = ( 0.0061728 0.0061728 0.5000000), wk = 0.0029674 k( 287) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029674 k( 288) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029674 k( 289) = ( 0.5000000 0.0000000 0.4791667), wk = 0.0029674 k( 290) = ( 0.5000000 0.0000000 0.4583333), wk = 0.0029674 k( 291) = ( 0.5000000 0.0000000 0.4375000), wk = 0.0029674 k( 292) = ( 0.5000000 0.0000000 0.4166667), wk = 0.0029674 k( 293) = ( 0.5000000 0.0000000 0.3958333), wk = 0.0029674 k( 294) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0029674 k( 295) = ( 0.5000000 0.0000000 0.3541667), wk = 0.0029674 k( 296) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0029674 k( 297) = ( 0.5000000 0.0000000 0.3125000), wk = 0.0029674 k( 298) = ( 0.5000000 0.0000000 0.2916667), wk = 0.0029674 k( 299) = ( 0.5000000 0.0000000 0.2708333), wk = 0.0029674 k( 300) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0029674 k( 301) = ( 0.5000000 0.0000000 0.2291667), wk = 0.0029674 k( 302) = ( 0.5000000 0.0000000 0.2083333), wk = 0.0029674 k( 303) = ( 0.5000000 0.0000000 0.1875000), wk = 0.0029674 k( 304) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0029674 k( 305) = ( 0.5000000 0.0000000 0.1458333), wk = 0.0029674 k( 306) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0029674 k( 307) = ( 0.5000000 0.0000000 0.1041667), wk = 0.0029674 k( 308) = ( 0.5000000 0.0000000 0.0833333), wk = 0.0029674 k( 309) = ( 0.5000000 0.0000000 0.0625000), wk = 0.0029674 k( 310) = ( 0.5000000 0.0000000 0.0416667), wk = 0.0029674 k( 311) = ( 0.5000000 0.0000000 0.0208333), wk = 0.0029674 k( 312) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0029674 k( 313) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0029674 k( 314) = ( 0.3333333 0.3333333 0.0208333), wk = 0.0029674 k( 315) = ( 0.3333333 0.3333333 0.0416667), wk = 0.0029674 k( 316) = ( 0.3333333 0.3333333 0.0625000), wk = 0.0029674 k( 317) = ( 0.3333333 0.3333333 0.0833333), wk = 0.0029674 k( 318) = ( 0.3333333 0.3333333 0.1041667), wk = 0.0029674 k( 319) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0029674 k( 320) = ( 0.3333333 0.3333333 0.1458333), wk = 0.0029674 k( 321) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0029674 k( 322) = ( 0.3333333 0.3333333 0.1875000), wk = 0.0029674 k( 323) = ( 0.3333333 0.3333333 0.2083333), wk = 0.0029674 k( 324) = ( 0.3333333 0.3333333 0.2291667), wk = 0.0029674 k( 325) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0029674 k( 326) = ( 0.3333333 0.3333333 0.2708333), wk = 0.0029674 k( 327) = ( 0.3333333 0.3333333 0.2916667), wk = 0.0029674 k( 328) = ( 0.3333333 0.3333333 0.3125000), wk = 0.0029674 k( 329) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0029674 k( 330) = ( 0.3333333 0.3333333 0.3541667), wk = 0.0029674 k( 331) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0029674 k( 332) = ( 0.3333333 0.3333333 0.3958333), wk = 0.0029674 k( 333) = ( 0.3333333 0.3333333 0.4166667), wk = 0.0029674 k( 334) = ( 0.3333333 0.3333333 0.4375000), wk = 0.0029674 k( 335) = ( 0.3333333 0.3333333 0.4583333), wk = 0.0029674 k( 336) = ( 0.3333333 0.3333333 0.4791667), wk = 0.0029674 k( 337) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029674 Dense grid: 43655 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 26695 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 192, 32) NL pseudopotentials 0.15 Mb ( 96, 102) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1216) G-vector shells 0.00 Mb ( 613) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 192, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 102, 2, 32) The potential is recalculated from file : ./HfTe2.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.3 secs Computing kpt #: 2 total cpu time spent up to now is 2.6 secs Computing kpt #: 3 total cpu time spent up to now is 2.8 secs Computing kpt #: 4 total cpu time spent up to now is 3.0 secs Computing kpt #: 5 total cpu time spent up to now is 3.2 secs Computing kpt #: 6 total cpu time spent up to now is 3.5 secs Computing kpt #: 7 total cpu time spent up to now is 3.7 secs Computing kpt #: 8 total cpu time spent up to now is 3.9 secs Computing kpt #: 9 total cpu time spent up to now is 4.1 secs Computing kpt #: 10 total cpu time spent up to now is 4.3 secs Computing kpt #: 11 total cpu time spent up to now is 4.5 secs Computing kpt #: 12 total cpu time spent up to now is 4.7 secs Computing kpt #: 13 total cpu time spent up to now is 4.9 secs Computing kpt #: 14 total cpu time spent up to now is 5.2 secs Computing kpt #: 15 total cpu time spent up to now is 5.4 secs Computing kpt #: 16 total cpu time spent up to now is 5.6 secs Computing kpt #: 17 total cpu time spent up to now is 5.8 secs Computing kpt #: 18 total cpu time spent up to now is 6.2 secs Computing kpt #: 19 total cpu time spent up to now is 6.4 secs Computing kpt #: 20 total cpu time spent up to now is 6.6 secs Computing kpt #: 21 total cpu time spent up to now is 6.8 secs Computing kpt #: 22 total cpu time spent up to now is 7.1 secs Computing kpt #: 23 total cpu time spent up to now is 7.3 secs Computing kpt #: 24 total cpu time spent up to now is 7.5 secs Computing kpt #: 25 total cpu time spent up to now is 7.7 secs Computing kpt #: 26 total cpu time spent up to now is 8.0 secs Computing kpt #: 27 total cpu time spent up to now is 8.2 secs Computing kpt #: 28 total cpu time spent up to now is 8.4 secs Computing kpt #: 29 total cpu time spent up to now is 8.6 secs Computing kpt #: 30 total cpu time spent up to now is 8.9 secs Computing kpt #: 31 total cpu time spent up to now is 9.1 secs Computing kpt #: 32 total cpu time spent up to now is 9.3 secs Computing kpt #: 33 total cpu time spent up to now is 9.6 secs Computing kpt #: 34 total cpu time spent up to now is 9.9 secs Computing kpt #: 35 total cpu time spent up to now is 10.1 secs Computing kpt #: 36 total cpu time spent up to now is 10.4 secs Computing kpt #: 37 total cpu time spent up to now is 10.6 secs Computing kpt #: 38 total cpu time spent up to now is 10.8 secs Computing kpt #: 39 total cpu time spent up to now is 11.0 secs Computing kpt #: 40 total cpu time spent up to now is 11.3 secs Computing kpt #: 41 total cpu time spent up to now is 11.5 secs Computing kpt #: 42 total cpu time spent up to now is 11.7 secs Computing kpt #: 43 total cpu time spent up to now is 11.9 secs Computing kpt #: 44 total cpu time spent up to now is 12.1 secs Computing kpt #: 45 total cpu time spent up to now is 12.3 secs Computing kpt #: 46 total cpu time spent up to now is 12.6 secs Computing kpt #: 47 total cpu time spent up to now is 12.8 secs Computing kpt #: 48 total cpu time spent up to now is 13.0 secs Computing kpt #: 49 total cpu time spent up to now is 13.2 secs Computing kpt #: 50 total cpu time spent up to now is 13.4 secs Computing kpt #: 51 total cpu time spent up to now is 13.6 secs Computing kpt #: 52 total cpu time spent up to now is 13.8 secs Computing kpt #: 53 total cpu time spent up to now is 14.1 secs Computing kpt #: 54 total cpu time spent up to now is 14.3 secs Computing kpt #: 55 total cpu time spent up to now is 14.5 secs Computing kpt #: 56 total cpu time spent up to now is 14.7 secs Computing kpt #: 57 total cpu time spent up to now is 14.9 secs Computing kpt #: 58 total cpu time spent up to now is 15.1 secs Computing kpt #: 59 total cpu time spent up to now is 15.4 secs Computing kpt #: 60 total cpu time spent up to now is 15.6 secs Computing kpt #: 61 total cpu time spent up to now is 15.8 secs Computing kpt #: 62 total cpu time spent up to now is 16.1 secs Computing kpt #: 63 total cpu time spent up to now is 16.3 secs Computing kpt #: 64 total cpu time spent up to now is 16.5 secs Computing kpt #: 65 total cpu time spent up to now is 16.7 secs Computing kpt #: 66 total cpu time spent up to now is 17.0 secs Computing kpt #: 67 total cpu time spent up to now is 17.2 secs Computing kpt #: 68 total cpu time spent up to now is 17.4 secs Computing kpt #: 69 total cpu time spent up to now is 17.7 secs Computing kpt #: 70 total cpu time spent up to now is 17.9 secs Computing kpt #: 71 total cpu time spent up to now is 18.1 secs Computing kpt #: 72 total cpu time spent up to now is 18.3 secs Computing kpt #: 73 total cpu time spent up to now is 18.5 secs Computing kpt #: 74 total cpu time spent up to now is 18.7 secs Computing kpt #: 75 total cpu time spent up to now is 18.9 secs Computing kpt #: 76 total cpu time spent up to now is 19.1 secs Computing kpt #: 77 total cpu time spent up to now is 19.4 secs Computing kpt #: 78 total cpu time spent up to now is 19.6 secs Computing kpt #: 79 total cpu time spent up to now is 19.8 secs Computing kpt #: 80 total cpu time spent up to now is 20.0 secs Computing kpt #: 81 total cpu time spent up to now is 20.2 secs Computing kpt #: 82 total cpu time spent up to now is 20.4 secs Computing kpt #: 83 total cpu time spent up to now is 20.6 secs Computing kpt #: 84 total cpu time spent up to now is 20.8 secs Computing kpt #: 85 total cpu time spent up to now is 21.0 secs Computing kpt #: 86 total cpu time spent up to now is 21.3 secs Computing kpt #: 87 total cpu time spent up to now is 21.5 secs Computing kpt #: 88 total cpu time spent up to now is 21.7 secs Computing kpt #: 89 total cpu time spent up to now is 21.9 secs Computing kpt #: 90 total cpu time spent up to now is 22.1 secs Computing kpt #: 91 total cpu time spent up to now is 22.3 secs Computing kpt #: 92 total cpu time spent up to now is 22.5 secs Computing kpt #: 93 total cpu time spent up to now is 22.7 secs Computing kpt #: 94 total cpu time spent up to now is 22.9 secs Computing kpt #: 95 total cpu time spent up to now is 23.1 secs Computing kpt #: 96 total cpu time spent up to now is 23.2 secs Computing kpt #: 97 total cpu time spent up to now is 23.4 secs Computing kpt #: 98 total cpu time spent up to now is 23.6 secs Computing kpt #: 99 total cpu time spent up to now is 23.8 secs Computing kpt #: 100 total cpu time spent up to now is 24.0 secs Computing kpt #: 101 total cpu time spent up to now is 24.2 secs Computing kpt #: 102 total cpu time spent up to now is 24.4 secs Computing kpt #: 103 total cpu time spent up to now is 24.5 secs Computing kpt #: 104 total cpu time spent up to now is 24.7 secs Computing kpt #: 105 total cpu time spent up to now is 24.9 secs Computing kpt #: 106 total cpu time spent up to now is 25.1 secs Computing kpt #: 107 total cpu time spent up to now is 25.3 secs Computing kpt #: 108 total cpu time spent up to now is 25.5 secs Computing kpt #: 109 total cpu time spent up to now is 25.6 secs Computing kpt #: 110 total cpu time spent up to now is 25.8 secs Computing kpt #: 111 total cpu time spent up to now is 26.0 secs Computing kpt #: 112 total cpu time spent up to now is 26.2 secs Computing kpt #: 113 total cpu time spent up to now is 26.4 secs Computing kpt #: 114 total cpu time spent up to now is 26.6 secs Computing kpt #: 115 total cpu time spent up to now is 26.8 secs Computing kpt #: 116 total cpu time spent up to now is 27.0 secs Computing kpt #: 117 total cpu time spent up to now is 27.2 secs Computing kpt #: 118 total cpu time spent up to now is 27.4 secs Computing kpt #: 119 total cpu time spent up to now is 27.6 secs Computing kpt #: 120 total cpu time spent up to now is 27.8 secs Computing kpt #: 121 total cpu time spent up to now is 28.1 secs Computing kpt #: 122 total cpu time spent up to now is 28.3 secs Computing kpt #: 123 total cpu time spent up to now is 28.5 secs Computing kpt #: 124 total cpu time spent up to now is 28.7 secs Computing kpt #: 125 total cpu time spent up to now is 28.9 secs Computing kpt #: 126 total cpu time spent up to now is 29.1 secs Computing kpt #: 127 total cpu time spent up to now is 29.3 secs Computing kpt #: 128 total cpu time spent up to now is 29.6 secs Computing kpt #: 129 total cpu time spent up to now is 29.8 secs Computing kpt #: 130 total cpu time spent up to now is 30.0 secs Computing kpt #: 131 total cpu time spent up to now is 30.2 secs Computing kpt #: 132 total cpu time spent up to now is 30.4 secs Computing kpt #: 133 total cpu time spent up to now is 30.6 secs Computing kpt #: 134 total cpu time spent up to now is 30.8 secs Computing kpt #: 135 total cpu time spent up to now is 31.0 secs Computing kpt #: 136 total cpu time spent up to now is 31.2 secs Computing kpt #: 137 total cpu time spent up to now is 31.4 secs Computing kpt #: 138 total cpu time spent up to now is 31.6 secs Computing kpt #: 139 total cpu time spent up to now is 31.8 secs Computing kpt #: 140 total cpu time spent up to now is 32.0 secs Computing kpt #: 141 total cpu time spent up to now is 32.2 secs Computing kpt #: 142 total cpu time spent up to now is 32.4 secs Computing kpt #: 143 total cpu time spent up to now is 32.6 secs Computing kpt #: 144 total cpu time spent up to now is 32.8 secs Computing kpt #: 145 total cpu time spent up to now is 32.9 secs Computing kpt #: 146 total cpu time spent up to now is 33.1 secs Computing kpt #: 147 total cpu time spent up to now is 33.3 secs Computing kpt #: 148 total cpu time spent up to now is 33.5 secs Computing kpt #: 149 total cpu time spent up to now is 33.7 secs Computing kpt #: 150 total cpu time spent up to now is 33.9 secs Computing kpt #: 151 total cpu time spent up to now is 34.1 secs Computing kpt #: 152 total cpu time spent up to now is 34.3 secs Computing kpt #: 153 total cpu time spent up to now is 34.5 secs Computing kpt #: 154 total cpu time spent up to now is 34.7 secs Computing kpt #: 155 total cpu time spent up to now is 34.9 secs Computing kpt #: 156 total cpu time spent up to now is 35.1 secs Computing kpt #: 157 total cpu time spent up to now is 35.3 secs Computing kpt #: 158 total cpu time spent up to now is 35.5 secs Computing kpt #: 159 total cpu time spent up to now is 35.7 secs Computing kpt #: 160 total cpu time spent up to now is 35.9 secs Computing kpt #: 161 total cpu time spent up to now is 36.1 secs Computing kpt #: 162 total cpu time spent up to now is 36.3 secs Computing kpt #: 163 total cpu time spent up to now is 36.6 secs Computing kpt #: 164 total cpu time spent up to now is 36.8 secs Computing kpt #: 165 total cpu time spent up to now is 37.0 secs Computing kpt #: 166 total cpu time spent up to now is 37.2 secs Computing kpt #: 167 total cpu time spent up to now is 37.4 secs Computing kpt #: 168 total cpu time spent up to now is 37.6 secs Computing kpt #: 169 total cpu time spent up to now is 37.8 secs Computing kpt #: 170 total cpu time spent up to now is 38.0 secs Computing kpt #: 171 total cpu time spent up to now is 38.2 secs Computing kpt #: 172 total cpu time spent up to now is 38.4 secs Computing kpt #: 173 total cpu time spent up to now is 38.6 secs Computing kpt #: 174 total cpu time spent up to now is 38.8 secs Computing kpt #: 175 total cpu time spent up to now is 39.0 secs Computing kpt #: 176 total cpu time spent up to now is 39.2 secs Computing kpt #: 177 total cpu time spent up to now is 39.5 secs Computing kpt #: 178 total cpu time spent up to now is 39.7 secs Computing kpt #: 179 total cpu time spent up to now is 39.9 secs Computing kpt #: 180 total cpu time spent up to now is 40.1 secs Computing kpt #: 181 total cpu time spent up to now is 40.3 secs Computing kpt #: 182 total cpu time spent up to now is 40.5 secs Computing kpt #: 183 total cpu time spent up to now is 40.8 secs Computing kpt #: 184 total cpu time spent up to now is 41.0 secs Computing kpt #: 185 total cpu time spent up to now is 41.2 secs Computing kpt #: 186 total cpu time spent up to now is 41.4 secs Computing kpt #: 187 total cpu time spent up to now is 41.6 secs Computing kpt #: 188 total cpu time spent up to now is 41.8 secs Computing kpt #: 189 total cpu time spent up to now is 42.0 secs Computing kpt #: 190 total cpu time spent up to now is 42.2 secs Computing kpt #: 191 total cpu time spent up to now is 42.5 secs Computing kpt #: 192 total cpu time spent up to now is 42.7 secs Computing kpt #: 193 total cpu time spent up to now is 42.9 secs Computing kpt #: 194 total cpu time spent up to now is 43.1 secs Computing kpt #: 195 total cpu time spent up to now is 43.3 secs Computing kpt #: 196 total cpu time spent up to now is 43.5 secs Computing kpt #: 197 total cpu time spent up to now is 43.7 secs Computing kpt #: 198 total cpu time spent up to now is 43.9 secs Computing kpt #: 199 total cpu time spent up to now is 44.1 secs Computing kpt #: 200 total cpu time spent up to now is 44.3 secs Computing kpt #: 201 total cpu time spent up to now is 44.6 secs Computing kpt #: 202 total cpu time spent up to now is 44.8 secs Computing kpt #: 203 total cpu time spent up to now is 45.0 secs Computing kpt #: 204 total cpu time spent up to now is 45.2 secs Computing kpt #: 205 total cpu time spent up to now is 45.5 secs Computing kpt #: 206 total cpu time spent up to now is 45.7 secs Computing kpt #: 207 total cpu time spent up to now is 45.9 secs Computing kpt #: 208 total cpu time spent up to now is 46.1 secs Computing kpt #: 209 total cpu time spent up to now is 46.3 secs Computing kpt #: 210 total cpu time spent up to now is 46.5 secs Computing kpt #: 211 total cpu time spent up to now is 46.7 secs Computing kpt #: 212 total cpu time spent up to now is 46.9 secs Computing kpt #: 213 total cpu time spent up to now is 47.1 secs Computing kpt #: 214 total cpu time spent up to now is 47.3 secs Computing kpt #: 215 total cpu time spent up to now is 47.5 secs Computing kpt #: 216 total cpu time spent up to now is 47.7 secs Computing kpt #: 217 total cpu time spent up to now is 47.9 secs Computing kpt #: 218 total cpu time spent up to now is 48.1 secs Computing kpt #: 219 total cpu time spent up to now is 48.3 secs Computing kpt #: 220 total cpu time spent up to now is 48.5 secs Computing kpt #: 221 total cpu time spent up to now is 48.7 secs Computing kpt #: 222 total cpu time spent up to now is 48.9 secs Computing kpt #: 223 total cpu time spent up to now is 49.1 secs Computing kpt #: 224 total cpu time spent up to now is 49.3 secs Computing kpt #: 225 total cpu time spent up to now is 49.5 secs Computing kpt #: 226 total cpu time spent up to now is 49.7 secs Computing kpt #: 227 total cpu time spent up to now is 49.9 secs Computing kpt #: 228 total cpu time spent up to now is 50.1 secs Computing kpt #: 229 total cpu time spent up to now is 50.3 secs Computing kpt #: 230 total cpu time spent up to now is 50.5 secs Computing kpt #: 231 total cpu time spent up to now is 50.7 secs Computing kpt #: 232 total cpu time spent up to now is 51.0 secs Computing kpt #: 233 total cpu time spent up to now is 51.2 secs Computing kpt #: 234 total cpu time spent up to now is 51.5 secs Computing kpt #: 235 total cpu time spent up to now is 51.7 secs Computing kpt #: 236 total cpu time spent up to now is 51.9 secs Computing kpt #: 237 total cpu time spent up to now is 52.1 secs Computing kpt #: 238 total cpu time spent up to now is 52.3 secs Computing kpt #: 239 total cpu time spent up to now is 52.5 secs Computing kpt #: 240 total cpu time spent up to now is 52.7 secs Computing kpt #: 241 total cpu time spent up to now is 52.9 secs Computing kpt #: 242 total cpu time spent up to now is 53.1 secs Computing kpt #: 243 total cpu time spent up to now is 53.3 secs Computing kpt #: 244 total cpu time spent up to now is 53.5 secs Computing kpt #: 245 total cpu time spent up to now is 53.7 secs Computing kpt #: 246 total cpu time spent up to now is 53.9 secs Computing kpt #: 247 total cpu time spent up to now is 54.1 secs Computing kpt #: 248 total cpu time spent up to now is 54.3 secs Computing kpt #: 249 total cpu time spent up to now is 54.5 secs Computing kpt #: 250 total cpu time spent up to now is 54.7 secs Computing kpt #: 251 total cpu time spent up to now is 54.9 secs Computing kpt #: 252 total cpu time spent up to now is 55.1 secs Computing kpt #: 253 total cpu time spent up to now is 55.3 secs Computing kpt #: 254 total cpu time spent up to now is 55.5 secs Computing kpt #: 255 total cpu time spent up to now is 55.7 secs Computing kpt #: 256 total cpu time spent up to now is 55.9 secs Computing kpt #: 257 total cpu time spent up to now is 56.2 secs Computing kpt #: 258 total cpu time spent up to now is 56.4 secs Computing kpt #: 259 total cpu time spent up to now is 56.7 secs Computing kpt #: 260 total cpu time spent up to now is 56.9 secs Computing kpt #: 261 total cpu time spent up to now is 57.2 secs Computing kpt #: 262 total cpu time spent up to now is 57.4 secs Computing kpt #: 263 total cpu time spent up to now is 57.6 secs Computing kpt #: 264 total cpu time spent up to now is 57.8 secs Computing kpt #: 265 total cpu time spent up to now is 58.0 secs Computing kpt #: 266 total cpu time spent up to now is 58.2 secs Computing kpt #: 267 total cpu time spent up to now is 58.4 secs Computing kpt #: 268 total cpu time spent up to now is 58.6 secs Computing kpt #: 269 total cpu time spent up to now is 58.9 secs Computing kpt #: 270 total cpu time spent up to now is 59.1 secs Computing kpt #: 271 total cpu time spent up to now is 59.3 secs Computing kpt #: 272 total cpu time spent up to now is 59.5 secs Computing kpt #: 273 total cpu time spent up to now is 59.7 secs Computing kpt #: 274 total cpu time spent up to now is 59.9 secs Computing kpt #: 275 total cpu time spent up to now is 60.2 secs Computing kpt #: 276 total cpu time spent up to now is 60.4 secs Computing kpt #: 277 total cpu time spent up to now is 60.6 secs Computing kpt #: 278 total cpu time spent up to now is 60.8 secs Computing kpt #: 279 total cpu time spent up to now is 61.0 secs Computing kpt #: 280 total cpu time spent up to now is 61.2 secs Computing kpt #: 281 total cpu time spent up to now is 61.4 secs Computing kpt #: 282 total cpu time spent up to now is 61.6 secs Computing kpt #: 283 total cpu time spent up to now is 61.8 secs Computing kpt #: 284 total cpu time spent up to now is 62.1 secs Computing kpt #: 285 total cpu time spent up to now is 62.3 secs Computing kpt #: 286 total cpu time spent up to now is 62.5 secs Computing kpt #: 287 total cpu time spent up to now is 62.7 secs Computing kpt #: 288 total cpu time spent up to now is 62.9 secs Computing kpt #: 289 total cpu time spent up to now is 63.1 secs Computing kpt #: 290 total cpu time spent up to now is 63.3 secs Computing kpt #: 291 total cpu time spent up to now is 63.5 secs Computing kpt #: 292 total cpu time spent up to now is 63.8 secs Computing kpt #: 293 total cpu time spent up to now is 64.0 secs Computing kpt #: 294 total cpu time spent up to now is 64.2 secs Computing kpt #: 295 total cpu time spent up to now is 64.4 secs Computing kpt #: 296 total cpu time spent up to now is 64.6 secs Computing kpt #: 297 total cpu time spent up to now is 64.8 secs Computing kpt #: 298 total cpu time spent up to now is 65.0 secs Computing kpt #: 299 total cpu time spent up to now is 65.3 secs Computing kpt #: 300 total cpu time spent up to now is 65.5 secs Computing kpt #: 301 total cpu time spent up to now is 65.7 secs Computing kpt #: 302 total cpu time spent up to now is 65.9 secs Computing kpt #: 303 total cpu time spent up to now is 66.1 secs Computing kpt #: 304 total cpu time spent up to now is 66.4 secs Computing kpt #: 305 total cpu time spent up to now is 66.6 secs Computing kpt #: 306 total cpu time spent up to now is 66.8 secs Computing kpt #: 307 total cpu time spent up to now is 67.0 secs Computing kpt #: 308 total cpu time spent up to now is 67.2 secs Computing kpt #: 309 total cpu time spent up to now is 67.4 secs Computing kpt #: 310 total cpu time spent up to now is 67.6 secs Computing kpt #: 311 total cpu time spent up to now is 67.9 secs Computing kpt #: 312 total cpu time spent up to now is 68.1 secs Computing kpt #: 313 total cpu time spent up to now is 68.3 secs Computing kpt #: 314 total cpu time spent up to now is 68.5 secs Computing kpt #: 315 total cpu time spent up to now is 68.7 secs Computing kpt #: 316 total cpu time spent up to now is 69.0 secs Computing kpt #: 317 total cpu time spent up to now is 69.2 secs Computing kpt #: 318 total cpu time spent up to now is 69.4 secs Computing kpt #: 319 total cpu time spent up to now is 69.6 secs Computing kpt #: 320 total cpu time spent up to now is 69.8 secs Computing kpt #: 321 total cpu time spent up to now is 70.1 secs Computing kpt #: 322 total cpu time spent up to now is 70.3 secs Computing kpt #: 323 total cpu time spent up to now is 70.5 secs Computing kpt #: 324 total cpu time spent up to now is 70.7 secs Computing kpt #: 325 total cpu time spent up to now is 70.9 secs Computing kpt #: 326 total cpu time spent up to now is 71.3 secs Computing kpt #: 327 total cpu time spent up to now is 71.5 secs Computing kpt #: 328 total cpu time spent up to now is 71.7 secs Computing kpt #: 329 total cpu time spent up to now is 72.0 secs Computing kpt #: 330 total cpu time spent up to now is 72.2 secs Computing kpt #: 331 total cpu time spent up to now is 72.4 secs Computing kpt #: 332 total cpu time spent up to now is 72.6 secs Computing kpt #: 333 total cpu time spent up to now is 72.9 secs Computing kpt #: 334 total cpu time spent up to now is 73.1 secs Computing kpt #: 335 total cpu time spent up to now is 73.4 secs Computing kpt #: 336 total cpu time spent up to now is 73.6 secs Computing kpt #: 337 total cpu time spent up to now is 73.8 secs ethr = 4.17E-08, avg # of iterations = 17.5 total cpu time spent up to now is 73.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3333 PWs) bands (ev): -54.4282 -54.4282 -28.7147 -28.7147 -20.9721 -20.9721 -20.9559 -20.9559 -4.0774 -4.0774 -2.5371 -2.5371 2.7632 2.7632 6.1059 6.1059 6.3743 6.3743 7.8364 7.8364 8.9134 8.9134 8.9185 8.9185 9.1219 9.1219 9.3039 9.3039 9.3762 9.3762 11.8829 11.8829 k = 0.0106 0.0061-0.0000 ( 3329 PWs) bands (ev): -54.4282 -54.4282 -28.7147 -28.7147 -20.9720 -20.9720 -20.9559 -20.9559 -4.0762 -4.0762 -2.5367 -2.5367 2.7649 2.7649 6.1044 6.1044 6.3727 6.3727 7.8317 7.8317 8.8855 8.8855 8.9274 8.9274 9.1071 9.1071 9.3121 9.3121 9.3948 9.3948 11.8805 11.8805 k = 0.0213 0.0123-0.0000 ( 3331 PWs) bands (ev): -54.4282 -54.4282 -28.7148 -28.7148 -20.9721 -20.9721 -20.9561 -20.9561 -4.0725 -4.0725 -2.5357 -2.5357 2.7697 2.7697 6.0998 6.0998 6.3681 6.3681 7.8174 7.8174 8.8382 8.8382 8.9161 8.9161 9.0790 9.0790 9.3342 9.3342 9.4388 9.4388 11.8732 11.8732 k = 0.0319 0.0184-0.0000 ( 3331 PWs) bands (ev): -54.4282 -54.4282 -28.7148 -28.7148 -20.9721 -20.9721 -20.9565 -20.9565 -4.0664 -4.0664 -2.5340 -2.5340 2.7778 2.7778 6.0918 6.0918 6.3611 6.3611 7.7931 7.7931 8.7744 8.7744 8.8828 8.8828 9.0577 9.0577 9.3658 9.3658 9.4924 9.4924 11.8611 11.8611 k = 0.0426 0.0246-0.0000 ( 3325 PWs) bands (ev): -54.4282 -54.4282 -28.7149 -28.7149 -20.9721 -20.9721 -20.9570 -20.9570 -4.0577 -4.0577 -2.5316 -2.5316 2.7890 2.7890 6.0797 6.0797 6.3524 6.3524 7.7580 7.7580 8.6955 8.6955 8.8370 8.8370 9.0456 9.0456 9.4025 9.4025 9.5483 9.5483 11.8449 11.8449 k = 0.0532 0.0307-0.0000 ( 3325 PWs) bands (ev): -54.4281 -54.4281 -28.7150 -28.7150 -20.9722 -20.9722 -20.9576 -20.9576 -4.0467 -4.0467 -2.5286 -2.5286 2.8035 2.8035 6.0630 6.0630 6.3432 6.3432 7.7114 7.7114 8.6055 8.6055 8.7874 8.7874 9.0378 9.0378 9.4410 9.4410 9.6040 9.6040 11.8263 11.8263 k = 0.0638 0.0369-0.0000 ( 3318 PWs) bands (ev): -54.4281 -54.4281 -28.7151 -28.7151 -20.9723 -20.9723 -20.9583 -20.9583 -4.0332 -4.0332 -2.5249 -2.5249 2.8212 2.8212 6.0411 6.0411 6.3344 6.3344 7.6524 7.6524 8.5091 8.5091 8.7375 8.7375 9.0309 9.0309 9.4789 9.4789 9.6588 9.6588 11.8077 11.8077 k = 0.0745 0.0430-0.0000 ( 3324 PWs) bands (ev): -54.4281 -54.4281 -28.7154 -28.7154 -20.9725 -20.9725 -20.9592 -20.9592 -4.0174 -4.0174 -2.5206 -2.5206 2.8419 2.8419 6.0136 6.0136 6.3268 6.3268 7.5803 7.5803 8.4106 8.4106 8.6877 8.6877 9.0233 9.0233 9.5153 9.5153 9.7125 9.7125 11.7917 11.7917 k = 0.0851 0.0491-0.0000 ( 3316 PWs) bands (ev): -54.4280 -54.4280 -28.7155 -28.7155 -20.9726 -20.9726 -20.9601 -20.9601 -3.9992 -3.9992 -2.5156 -2.5156 2.8659 2.8659 5.9806 5.9806 6.3210 6.3210 7.4950 7.4950 8.3129 8.3129 8.6377 8.6377 9.0143 9.0143 9.5497 9.5497 9.7653 9.7653 11.7805 11.7805 k = 0.0957 0.0553-0.0000 ( 3314 PWs) bands (ev): -54.4280 -54.4280 -28.7157 -28.7157 -20.9729 -20.9729 -20.9612 -20.9612 -3.9786 -3.9786 -2.5101 -2.5101 2.8928 2.8928 5.9424 5.9424 6.3169 6.3169 7.3969 7.3969 8.2181 8.2181 8.5870 8.5870 9.0035 9.0035 9.5822 9.5822 9.8169 9.8169 11.7755 11.7755 k = 0.1064 0.0614-0.0000 ( 3306 PWs) bands (ev): -54.4279 -54.4279 -28.7159 -28.7159 -20.9732 -20.9732 -20.9622 -20.9622 -3.9558 -3.9558 -2.5040 -2.5040 2.9229 2.9229 5.8995 5.8995 6.3146 6.3146 7.2867 7.2867 8.1271 8.1271 8.5350 8.5350 8.9905 8.9905 9.6133 9.6133 9.8671 9.8671 11.7778 11.7778 k = 0.1170 0.0676-0.0000 ( 3308 PWs) bands (ev): -54.4279 -54.4279 -28.7162 -28.7162 -20.9738 -20.9738 -20.9632 -20.9632 -3.9307 -3.9307 -2.4973 -2.4973 2.9559 2.9559 5.8526 5.8526 6.3139 6.3139 7.1662 7.1662 8.0402 8.0402 8.4811 8.4811 8.9752 8.9752 9.6436 9.6436 9.9158 9.9158 11.7879 11.7879 k = 0.1277 0.0737-0.0000 ( 3304 PWs) bands (ev): -54.4279 -54.4279 -28.7165 -28.7165 -20.9744 -20.9744 -20.9642 -20.9642 -3.9034 -3.9034 -2.4901 -2.4901 2.9919 2.9919 5.8024 5.8024 6.3143 6.3143 7.0371 7.0371 7.9572 7.9572 8.4248 8.4248 8.9577 8.9577 9.6738 9.6738 9.9626 9.9626 11.8061 11.8061 k = 0.1383 0.0798-0.0000 ( 3308 PWs) bands (ev): -54.4278 -54.4278 -28.7169 -28.7169 -20.9753 -20.9753 -20.9651 -20.9651 -3.8739 -3.8739 -2.4825 -2.4825 3.0307 3.0307 5.7493 5.7493 6.3157 6.3157 6.9013 6.9013 7.8776 7.8776 8.3657 8.3657 8.9380 8.9380 9.7043 9.7043 10.0073 10.0073 11.8322 11.8322 k = 0.1489 0.0860-0.0000 ( 3310 PWs) bands (ev): -54.4278 -54.4278 -28.7172 -28.7172 -20.9765 -20.9765 -20.9659 -20.9659 -3.8424 -3.8424 -2.4743 -2.4743 3.0723 3.0723 5.6938 5.6938 6.3177 6.3177 6.7606 6.7606 7.8010 7.8010 8.3037 8.3037 8.9164 8.9164 9.7355 9.7355 10.0500 10.0500 11.8659 11.8659 k = 0.1596 0.0921-0.0000 ( 3316 PWs) bands (ev): -54.4277 -54.4277 -28.7176 -28.7176 -20.9779 -20.9779 -20.9665 -20.9665 -3.8088 -3.8088 -2.4658 -2.4658 3.1167 3.1167 5.6363 5.6363 6.3202 6.3202 6.6169 6.6169 7.7268 7.7268 8.2388 8.2388 8.8931 8.8931 9.7679 9.7679 10.0905 10.0905 11.9064 11.9064 k = 0.1702 0.0983-0.0000 ( 3312 PWs) bands (ev): -54.4276 -54.4276 -28.7180 -28.7180 -20.9796 -20.9796 -20.9669 -20.9669 -3.7733 -3.7733 -2.4569 -2.4569 3.1636 3.1636 5.5770 5.5770 6.3227 6.3227 6.4717 6.4717 7.6546 7.6546 8.1710 8.1710 8.8685 8.8685 9.8017 9.8017 10.1291 10.1291 11.9529 11.9529 k = 0.1809 0.1044-0.0000 ( 3312 PWs) bands (ev): -54.4276 -54.4276 -28.7184 -28.7184 -20.9814 -20.9814 -20.9672 -20.9672 -3.7358 -3.7358 -2.4477 -2.4477 3.2131 3.2131 5.5159 5.5159 6.3171 6.3171 6.3345 6.3345 7.5841 7.5841 8.1008 8.1008 8.8427 8.8427 9.8370 9.8370 10.1658 10.1658 12.0044 12.0044 k = 0.1915 0.1106-0.0000 ( 3312 PWs) bands (ev): -54.4275 -54.4275 -28.7188 -28.7188 -20.9834 -20.9834 -20.9674 -20.9674 -3.6966 -3.6966 -2.4382 -2.4382 3.2650 3.2650 5.4528 5.4528 6.1809 6.1809 6.3291 6.3291 7.5150 7.5150 8.0286 8.0286 8.8162 8.8162 9.8739 9.8739 10.2009 10.2009 12.0597 12.0597 k = 0.2021 0.1167-0.0000 ( 3316 PWs) bands (ev): -54.4275 -54.4275 -28.7192 -28.7192 -20.9855 -20.9855 -20.9675 -20.9675 -3.6556 -3.6556 -2.4285 -2.4285 3.3191 3.3191 5.3874 5.3874 6.0400 6.0400 6.3312 6.3312 7.4469 7.4469 7.9549 7.9549 8.7892 8.7892 9.9125 9.9125 10.2346 10.2346 12.1174 12.1174 k = 0.2128 0.1228-0.0000 ( 3316 PWs) bands (ev): -54.4274 -54.4274 -28.7197 -28.7197 -20.9877 -20.9877 -20.9676 -20.9676 -3.6130 -3.6130 -2.4187 -2.4187 3.3752 3.3752 5.3188 5.3188 5.9036 5.9036 6.3330 6.3330 7.3796 7.3796 7.8803 7.8803 8.7618 8.7618 9.9527 9.9527 10.2674 10.2674 12.1759 12.1759 k = 0.2234 0.1290-0.0000 ( 3320 PWs) bands (ev): -54.4273 -54.4273 -28.7201 -28.7201 -20.9900 -20.9900 -20.9677 -20.9677 -3.5689 -3.5689 -2.4087 -2.4087 3.4332 3.4332 5.2458 5.2458 5.7741 5.7741 6.3343 6.3343 7.3128 7.3128 7.8058 7.8058 8.7344 8.7344 9.9945 9.9945 10.2995 10.2995 12.2339 12.2339 k = 0.2340 0.1351-0.0000 ( 3330 PWs) bands (ev): -54.4273 -54.4273 -28.7207 -28.7207 -20.9924 -20.9924 -20.9678 -20.9678 -3.5233 -3.5233 -2.3987 -2.3987 3.4928 3.4928 5.1670 5.1670 5.6538 5.6538 6.3349 6.3349 7.2461 7.2461 7.7319 7.7319 8.7072 8.7072 10.0378 10.0378 10.3314 10.3314 12.2904 12.2904 k = 0.2447 0.1413-0.0000 ( 3334 PWs) bands (ev): -54.4272 -54.4272 -28.7211 -28.7211 -20.9949 -20.9949 -20.9678 -20.9678 -3.4765 -3.4765 -2.3887 -2.3887 3.5536 3.5536 5.0810 5.0810 5.5449 5.5449 6.3347 6.3347 7.1793 7.1793 7.6595 7.6595 8.6802 8.6802 10.0824 10.0824 10.3634 10.3634 12.3449 12.3449 k = 0.2553 0.1474-0.0000 ( 3342 PWs) bands (ev): -54.4271 -54.4271 -28.7216 -28.7216 -20.9973 -20.9973 -20.9678 -20.9678 -3.4285 -3.4285 -2.3788 -2.3788 3.6151 3.6151 4.9874 4.9874 5.4488 5.4488 6.3337 6.3337 7.1119 7.1119 7.5894 7.5894 8.6536 8.6536 10.1280 10.1280 10.3959 10.3959 12.3971 12.3971 k = 0.2660 0.1536-0.0000 ( 3350 PWs) bands (ev): -54.4271 -54.4271 -28.7221 -28.7221 -20.9998 -20.9998 -20.9678 -20.9678 -3.3795 -3.3795 -2.3691 -2.3691 3.6767 3.6767 4.8872 4.8872 5.3655 5.3655 6.3316 6.3316 7.0436 7.0436 7.5224 7.5224 8.6275 8.6275 10.1745 10.1745 10.4292 10.4292 12.4469 12.4469 k = 0.2766 0.1597-0.0000 ( 3350 PWs) bands (ev): -54.4270 -54.4270 -28.7226 -28.7226 -21.0022 -21.0022 -20.9678 -20.9678 -3.3296 -3.3296 -2.3596 -2.3596 3.7374 3.7374 4.7831 4.7831 5.2937 5.2937 6.3286 6.3286 6.9743 6.9743 7.4591 7.4591 8.6020 8.6020 10.2215 10.2215 10.4639 10.4639 12.4935 12.4935 k = 0.2872 0.1658-0.0000 ( 3350 PWs) bands (ev): -54.4269 -54.4269 -28.7230 -28.7230 -21.0045 -21.0045 -20.9677 -20.9677 -3.2790 -3.2790 -2.3505 -2.3505 3.7954 3.7954 4.6789 4.6789 5.2316 5.2316 6.3244 6.3244 6.9039 6.9039 7.3999 7.3999 8.5773 8.5773 10.2686 10.2686 10.5002 10.5002 12.5344 12.5344 k = 0.2979 0.1720-0.0000 ( 3354 PWs) bands (ev): -54.4269 -54.4269 -28.7235 -28.7235 -21.0069 -21.0069 -20.9677 -20.9677 -3.2278 -3.2278 -2.3418 -2.3418 3.8479 3.8479 4.5795 4.5795 5.1773 5.1773 6.3191 6.3191 6.8323 6.8323 7.3452 7.3452 8.5533 8.5533 10.3154 10.3154 10.5384 10.5384 12.5601 12.5601 k = 0.3085 0.1781-0.0000 ( 3344 PWs) bands (ev): -54.4268 -54.4268 -28.7238 -28.7238 -21.0091 -21.0091 -20.9676 -20.9676 -3.1762 -3.1762 -2.3336 -2.3336 3.8896 3.8896 4.4917 4.4917 5.1296 5.1296 6.3126 6.3126 6.7600 6.7600 7.2951 7.2951 8.5302 8.5302 10.3616 10.3616 10.5789 10.5789 12.5439 12.5439 k = 0.3191 0.1843-0.0000 ( 3340 PWs) bands (ev): -54.4267 -54.4267 -28.7242 -28.7242 -21.0114 -21.0114 -20.9675 -20.9675 -3.1244 -3.1244 -2.3261 -2.3261 3.9117 3.9117 4.4255 4.4255 5.0875 5.0875 6.3047 6.3047 6.6872 6.6872 7.2495 7.2495 8.5079 8.5079 10.4066 10.4066 10.6217 10.6217 12.4804 12.4804 k = 0.3298 0.1904-0.0000 ( 3348 PWs) bands (ev): -54.4267 -54.4267 -28.7246 -28.7246 -21.0136 -21.0136 -20.9675 -20.9675 -3.0727 -3.0727 -2.3192 -2.3192 3.9037 3.9037 4.3920 4.3920 5.0505 5.0505 6.2953 6.2953 6.6146 6.6146 7.2084 7.2084 8.4866 8.4866 10.4502 10.4502 10.6668 10.6668 12.3921 12.3921 k = 0.3404 0.1965-0.0000 ( 3346 PWs) bands (ev): -54.4266 -54.4266 -28.7250 -28.7250 -21.0157 -21.0157 -20.9674 -20.9674 -3.0211 -3.0211 -2.3133 -2.3133 3.8629 3.8629 4.3944 4.3944 5.0183 5.0183 6.2838 6.2838 6.5431 6.5431 7.1715 7.1715 8.4663 8.4663 10.4921 10.4921 10.7140 10.7140 12.2926 12.2926 k = 0.3511 0.2027-0.0000 ( 3342 PWs) bands (ev): -54.4266 -54.4266 -28.7253 -28.7253 -21.0176 -21.0176 -20.9673 -20.9673 -2.9699 -2.9699 -2.3082 -2.3082 3.7984 3.7984 4.4235 4.4235 4.9911 4.9911 6.2692 6.2692 6.4743 6.4743 7.1385 7.1385 8.4470 8.4470 10.5321 10.5321 10.7629 10.7629 12.1891 12.1891 k = 0.3617 0.2088-0.0000 ( 3346 PWs) bands (ev): -54.4265 -54.4265 -28.7257 -28.7257 -21.0196 -21.0196 -20.9673 -20.9673 -2.9194 -2.9194 -2.3043 -2.3043 3.7219 3.7219 4.4674 4.4674 4.9692 4.9692 6.2490 6.2490 6.4111 6.4111 7.1092 7.1092 8.4288 8.4288 10.5700 10.5700 10.8127 10.8127 12.0859 12.0859 k = 0.3723 0.2150-0.0000 ( 3342 PWs) bands (ev): -54.4264 -54.4264 -28.7260 -28.7260 -21.0214 -21.0214 -20.9672 -20.9672 -2.8697 -2.8697 -2.3015 -2.3015 3.6412 3.6412 4.5174 4.5174 4.9537 4.9537 6.2187 6.2187 6.3584 6.3584 7.0832 7.0832 8.4117 8.4117 10.6058 10.6058 10.8625 10.8625 11.9863 11.9863 k = 0.3830 0.2211-0.0000 ( 3342 PWs) bands (ev): -54.4264 -54.4264 -28.7263 -28.7263 -21.0230 -21.0230 -20.9671 -20.9671 -2.8211 -2.8211 -2.3001 -2.3001 3.5609 3.5609 4.5674 4.5674 4.9460 4.9460 6.1740 6.1740 6.3207 6.3207 7.0603 7.0603 8.3957 8.3957 10.6392 10.6392 10.9112 10.9112 11.8928 11.8928 k = 0.3936 0.2273-0.0000 ( 3346 PWs) bands (ev): -54.4264 -54.4264 -28.7266 -28.7266 -21.0246 -21.0246 -20.9671 -20.9671 -2.7738 -2.7738 -2.3001 -2.3001 3.4835 3.4835 4.6126 4.6126 4.9487 4.9487 6.1174 6.1174 6.2961 6.2961 7.0402 7.0402 8.3809 8.3809 10.6701 10.6701 10.9576 10.9576 11.8078 11.8078 k = 0.4043 0.2334-0.0000 ( 3350 PWs) bands (ev): -54.4263 -54.4263 -28.7269 -28.7269 -21.0261 -21.0261 -20.9670 -20.9670 -2.7281 -2.7281 -2.3017 -2.3017 3.4106 3.4106 4.6489 4.6489 4.9643 4.9643 6.0546 6.0546 6.2791 6.2791 7.0227 7.0227 8.3673 8.3673 10.6980 10.6980 10.9998 10.9998 11.7336 11.7336 k = 0.4149 0.2395-0.0000 ( 3350 PWs) bands (ev): -54.4263 -54.4263 -28.7272 -28.7272 -21.0274 -21.0274 -20.9670 -20.9670 -2.6841 -2.6841 -2.3050 -2.3050 3.3433 3.3433 4.6739 4.6739 4.9941 4.9941 5.9891 5.9891 6.2662 6.2662 7.0076 7.0076 8.3549 8.3549 10.7226 10.7226 11.0361 11.0361 11.6724 11.6724 k = 0.4255 0.2457-0.0000 ( 3352 PWs) bands (ev): -54.4262 -54.4262 -28.7274 -28.7274 -21.0286 -21.0286 -20.9670 -20.9670 -2.6420 -2.6420 -2.3102 -2.3102 3.2824 3.2824 4.6886 4.6886 5.0365 5.0365 5.9228 5.9228 6.2558 6.2558 6.9947 6.9947 8.3439 8.3439 10.7435 10.7435 11.0646 11.0646 11.6261 11.6261 k = 0.4362 0.2518-0.0000 ( 3348 PWs) bands (ev): -54.4262 -54.4262 -28.7275 -28.7275 -21.0296 -21.0296 -20.9669 -20.9669 -2.6022 -2.6022 -2.3174 -2.3174 3.2285 3.2285 4.6958 4.6958 5.0882 5.0882 5.8565 5.8565 6.2471 6.2471 6.9839 6.9839 8.3342 8.3342 10.7603 10.7603 11.0840 11.0840 11.5956 11.5956 k = 0.4468 0.2580-0.0000 ( 3348 PWs) bands (ev): -54.4262 -54.4262 -28.7277 -28.7277 -21.0305 -21.0305 -20.9669 -20.9669 -2.5647 -2.5647 -2.3266 -2.3266 3.1822 3.1822 4.6986 4.6986 5.1456 5.1456 5.7904 5.7904 6.2399 6.2399 6.9749 6.9749 8.3259 8.3259 10.7730 10.7730 11.0949 11.0949 11.5799 11.5799 k = 0.4574 0.2641-0.0000 ( 3348 PWs) bands (ev): -54.4262 -54.4262 -28.7278 -28.7278 -21.0312 -21.0312 -20.9668 -20.9668 -2.5297 -2.5297 -2.3381 -2.3381 3.1437 3.1437 4.6990 4.6990 5.2065 5.2065 5.7248 5.7248 6.2341 6.2341 6.9677 6.9677 8.3190 8.3190 10.7816 10.7816 11.0990 11.0990 11.5758 11.5758 k = 0.4681 0.2702-0.0000 ( 3348 PWs) bands (ev): -54.4262 -54.4262 -28.7279 -28.7279 -21.0318 -21.0318 -20.9668 -20.9668 -2.4976 -2.4976 -2.3517 -2.3517 3.1134 3.1134 4.6984 4.6984 5.2691 5.2691 5.6596 5.6596 6.2296 6.2296 6.9622 6.9622 8.3136 8.3136 10.7868 10.7868 11.0993 11.0993 11.5789 11.5789 k = 0.4787 0.2764-0.0000 ( 3360 PWs) bands (ev): -54.4262 -54.4262 -28.7281 -28.7281 -21.0323 -21.0323 -20.9668 -20.9668 -2.4687 -2.4687 -2.3672 -2.3672 3.0916 3.0916 4.6975 4.6975 5.3325 5.3325 5.5950 5.5950 6.2263 6.2263 6.9584 6.9584 8.3097 8.3097 10.7894 10.7894 11.0981 11.0981 11.5847 11.5847 k = 0.4894 0.2825-0.0000 ( 3352 PWs) bands (ev): -54.4261 -54.4261 -28.7281 -28.7281 -21.0325 -21.0325 -20.9668 -20.9668 -2.4444 -2.4444 -2.3834 -2.3834 3.0785 3.0785 4.6969 4.6969 5.3953 5.3953 5.5317 5.5317 6.2244 6.2244 6.9561 6.9561 8.3074 8.3074 10.7905 10.7905 11.0970 11.0970 11.5896 11.5896 k = 0.5000 0.2887-0.0000 ( 3346 PWs) bands (ev): -54.4261 -54.4261 -28.7280 -28.7280 -21.0325 -21.0325 -20.9667 -20.9667 -2.4322 -2.4322 -2.3929 -2.3929 3.0741 3.0741 4.6966 4.6966 5.4422 5.4422 5.4847 5.4847 6.2237 6.2237 6.9553 6.9553 8.3066 8.3066 10.7908 10.7908 11.0965 11.0965 11.5915 11.5915 k = 0.5000 0.2887-0.0000 ( 3346 PWs) bands (ev): -54.4261 -54.4261 -28.7280 -28.7280 -21.0325 -21.0325 -20.9667 -20.9667 -2.4322 -2.4322 -2.3929 -2.3929 3.0741 3.0741 4.6966 4.6966 5.4422 5.4422 5.4847 5.4847 6.2237 6.2237 6.9553 6.9553 8.3066 8.3066 10.7908 10.7908 11.0965 11.0965 11.5915 11.5915 k = 0.4938 0.2994-0.0000 ( 3358 PWs) bands (ev): -54.4261 -54.4261 -28.7281 -28.7281 -21.0326 -21.0326 -20.9669 -20.9669 -2.4316 -2.4316 -2.3926 -2.3926 3.0754 3.0754 4.6960 4.6960 5.4428 5.4428 5.4847 5.4847 6.2231 6.2231 6.9394 6.9394 8.3219 8.3219 10.7897 10.7897 11.0951 11.0951 11.5916 11.5916 k = 0.4877 0.3101-0.0000 ( 3354 PWs) bands (ev): -54.4261 -54.4261 -28.7281 -28.7281 -21.0325 -21.0325 -20.9670 -20.9670 -2.4301 -2.4301 -2.3915 -2.3915 3.0794 3.0794 4.6940 4.6940 5.4445 5.4445 5.4848 5.4848 6.2211 6.2211 6.8940 6.8940 8.3658 8.3658 10.7864 10.7864 11.0907 11.0907 11.5922 11.5922 k = 0.4815 0.3208-0.0000 ( 3356 PWs) bands (ev): -54.4261 -54.4261 -28.7282 -28.7282 -21.0324 -21.0324 -20.9672 -20.9672 -2.4275 -2.4275 -2.3898 -2.3898 3.0860 3.0860 4.6906 4.6906 5.4469 5.4469 5.4856 5.4856 6.2174 6.2174 6.8250 6.8250 8.4326 8.4326 10.7811 10.7811 11.0836 11.0836 11.5931 11.5931 k = 0.4753 0.3314-0.0000 ( 3350 PWs) bands (ev): -54.4261 -54.4261 -28.7281 -28.7281 -21.0323 -21.0323 -20.9674 -20.9674 -2.4239 -2.4239 -2.3874 -2.3874 3.0952 3.0952 4.6860 4.6860 5.4494 5.4494 5.4876 5.4876 6.2109 6.2109 6.7395 6.7395 8.5162 8.5162 10.7738 10.7738 11.0739 11.0739 11.5946 11.5946 k = 0.4691 0.3421-0.0000 ( 3366 PWs) bands (ev): -54.4261 -54.4261 -28.7283 -28.7283 -21.0323 -21.0323 -20.9678 -20.9678 -2.4194 -2.4194 -2.3842 -2.3842 3.1070 3.1070 4.6799 4.6799 5.4512 5.4512 5.4919 5.4919 6.2001 6.2001 6.6446 6.6446 8.6109 8.6109 10.7647 10.7647 11.0616 11.0616 11.5967 11.5967 k = 0.4630 0.3528-0.0000 ( 3370 PWs) bands (ev): -54.4261 -54.4261 -28.7284 -28.7284 -21.0322 -21.0322 -20.9683 -20.9683 -2.4141 -2.4141 -2.3803 -2.3803 3.1214 3.1214 4.6724 4.6724 5.4517 5.4517 5.4988 5.4988 6.1817 6.1817 6.5478 6.5478 8.7124 8.7124 10.7541 10.7541 11.0471 11.0471 11.5995 11.5995 k = 0.4568 0.3635-0.0000 ( 3370 PWs) bands (ev): -54.4261 -54.4261 -28.7285 -28.7285 -21.0321 -21.0321 -20.9687 -20.9687 -2.4081 -2.4081 -2.3756 -2.3756 3.1382 3.1382 4.6635 4.6635 5.4512 5.4512 5.5082 5.5082 6.1499 6.1499 6.4583 6.4583 8.8174 8.8174 10.7419 10.7419 11.0309 11.0309 11.6032 11.6032 k = 0.4506 0.3742-0.0000 ( 3370 PWs) bands (ev): -54.4261 -54.4261 -28.7285 -28.7285 -21.0319 -21.0319 -20.9693 -20.9693 -2.4016 -2.4016 -2.3701 -2.3701 3.1575 3.1575 4.6533 4.6533 5.4498 5.4498 5.5196 5.5196 6.0969 6.0969 6.3865 6.3865 8.9235 8.9235 10.7284 10.7284 11.0133 11.0133 11.6076 11.6076 k = 0.4444 0.3849-0.0000 ( 3366 PWs) bands (ev): -54.4261 -54.4261 -28.7286 -28.7286 -21.0318 -21.0318 -20.9698 -20.9698 -2.3947 -2.3947 -2.3637 -2.3637 3.1792 3.1792 4.6416 4.6416 5.4476 5.4476 5.5323 5.5323 6.0201 6.0201 6.3372 6.3372 9.0290 9.0290 10.7135 10.7135 10.9951 10.9951 11.6130 11.6130 k = 0.4383 0.3956-0.0000 ( 3366 PWs) bands (ev): -54.4261 -54.4261 -28.7287 -28.7287 -21.0316 -21.0316 -20.9704 -20.9704 -2.3875 -2.3875 -2.3564 -2.3564 3.2031 3.2031 4.6286 4.6286 5.4441 5.4441 5.5454 5.5454 5.9277 5.9277 6.3051 6.3051 9.1324 9.1324 10.6974 10.6974 10.9769 10.9769 11.6193 11.6193 k = 0.4321 0.4063-0.0000 ( 3356 PWs) bands (ev): -54.4261 -54.4261 -28.7287 -28.7287 -21.0313 -21.0313 -20.9710 -20.9710 -2.3802 -2.3802 -2.3483 -2.3483 3.2292 3.2292 4.6143 4.6143 5.4374 5.4374 5.5572 5.5572 5.8321 5.8321 6.2824 6.2824 9.2326 9.2326 10.6800 10.6800 10.9598 10.9598 11.6263 11.6263 k = 0.4259 0.4170-0.0000 ( 3352 PWs) bands (ev): -54.4260 -54.4260 -28.7287 -28.7287 -21.0312 -21.0312 -20.9716 -20.9716 -2.3728 -2.3728 -2.3393 -2.3393 3.2574 3.2574 4.5988 4.5988 5.4227 5.4227 5.5641 5.5641 5.7473 5.7473 6.2640 6.2640 9.3285 9.3285 10.6614 10.6614 10.9444 10.9444 11.6340 11.6340 k = 0.4198 0.4277-0.0000 ( 3354 PWs) bands (ev): -54.4260 -54.4260 -28.7288 -28.7288 -21.0310 -21.0310 -20.9723 -20.9723 -2.3654 -2.3654 -2.3298 -2.3298 3.2875 3.2875 4.5822 4.5822 5.3898 5.3898 5.5605 5.5605 5.6929 5.6929 6.2472 6.2472 9.4192 9.4192 10.6418 10.6418 10.9316 10.9316 11.6422 11.6422 k = 0.4136 0.4384-0.0000 ( 3346 PWs) bands (ev): -54.4260 -54.4260 -28.7289 -28.7289 -21.0308 -21.0308 -20.9729 -20.9729 -2.3581 -2.3581 -2.3197 -2.3197 3.3193 3.3193 4.5645 4.5645 5.3290 5.3290 5.5500 5.5500 5.6768 5.6768 6.2307 6.2307 9.5038 9.5038 10.6219 10.6219 10.9218 10.9218 11.6505 11.6505 k = 0.4074 0.4491-0.0000 ( 3342 PWs) bands (ev): -54.4260 -54.4260 -28.7289 -28.7289 -21.0307 -21.0307 -20.9736 -20.9736 -2.3508 -2.3508 -2.3093 -2.3093 3.3526 3.3526 4.5458 4.5458 5.2459 5.2459 5.5451 5.5451 5.6821 5.6821 6.2139 6.2139 9.5811 9.5811 10.6025 10.6025 10.9152 10.9152 11.6585 11.6585 k = 0.4012 0.4597-0.0000 ( 3342 PWs) bands (ev): -54.4260 -54.4260 -28.7290 -28.7290 -21.0305 -21.0305 -20.9742 -20.9742 -2.3435 -2.3435 -2.2989 -2.2989 3.3872 3.3872 4.5261 4.5261 5.1533 5.1533 5.5476 5.5476 5.6951 5.6951 6.1963 6.1963 9.6502 9.6502 10.5850 10.5850 10.9118 10.9118 11.6655 11.6655 k = 0.3951 0.4704-0.0000 ( 3346 PWs) bands (ev): -54.4260 -54.4260 -28.7291 -28.7291 -21.0304 -21.0304 -20.9749 -20.9749 -2.3362 -2.3362 -2.2886 -2.2886 3.4227 3.4227 4.5054 4.5054 5.0596 5.0596 5.5553 5.5553 5.7107 5.7107 6.1781 6.1781 9.7100 9.7100 10.5709 10.5709 10.9111 10.9111 11.6707 11.6708 k = 0.3889 0.4811-0.0000 ( 3342 PWs) bands (ev): -54.4259 -54.4259 -28.7292 -28.7292 -21.0303 -21.0303 -20.9754 -20.9754 -2.3291 -2.3291 -2.2786 -2.2786 3.4587 3.4587 4.4836 4.4836 4.9692 4.9692 5.5665 5.5665 5.7269 5.7269 6.1590 6.1590 9.7594 9.7594 10.5615 10.5615 10.9127 10.9127 11.6733 11.6733 k = 0.3827 0.4918-0.0000 ( 3342 PWs) bands (ev): -54.4259 -54.4259 -28.7293 -28.7293 -21.0302 -21.0302 -20.9760 -20.9760 -2.3221 -2.3221 -2.2692 -2.2692 3.4947 3.4947 4.4603 4.4603 4.8849 4.8849 5.5800 5.5800 5.7427 5.7427 6.1394 6.1394 9.7980 9.7980 10.5582 10.5582 10.9158 10.9158 11.6731 11.6731 k = 0.3765 0.5025-0.0000 ( 3350 PWs) bands (ev): -54.4259 -54.4259 -28.7294 -28.7294 -21.0302 -21.0302 -20.9765 -20.9765 -2.3152 -2.3152 -2.2605 -2.2605 3.5300 3.5300 4.4356 4.4356 4.8090 4.8090 5.5953 5.5953 5.7576 5.7576 6.1194 6.1194 9.8258 9.8258 10.5611 10.5611 10.9198 10.9198 11.6713 11.6713 k = 0.3704 0.5132-0.0000 ( 3330 PWs) bands (ev): -54.4259 -54.4259 -28.7293 -28.7293 -21.0301 -21.0301 -20.9768 -20.9768 -2.3087 -2.3087 -2.2527 -2.2527 3.5638 3.5638 4.4092 4.4092 4.7433 4.7433 5.6117 5.6117 5.7710 5.7710 6.0994 6.0994 9.8438 9.8438 10.5698 10.5698 10.9239 10.9239 11.6705 11.6705 k = 0.3642 0.5239-0.0000 ( 3330 PWs) bands (ev): -54.4259 -54.4259 -28.7294 -28.7294 -21.0301 -21.0301 -20.9772 -20.9772 -2.3025 -2.3025 -2.2461 -2.2461 3.5950 3.5950 4.3818 4.3818 4.6889 4.6889 5.6285 5.6285 5.7829 5.7829 6.0796 6.0796 9.8537 9.8537 10.5827 10.5827 10.9277 10.9277 11.6733 11.6733 k = 0.3580 0.5346-0.0000 ( 3324 PWs) bands (ev): -54.4259 -54.4259 -28.7294 -28.7294 -21.0301 -21.0301 -20.9774 -20.9774 -2.2968 -2.2968 -2.2407 -2.2407 3.6225 3.6225 4.3547 4.3547 4.6464 4.6464 5.6449 5.6449 5.7932 5.7932 6.0607 6.0607 9.8575 9.8575 10.5976 10.5976 10.9310 10.9310 11.6814 11.6814 k = 0.3519 0.5453-0.0000 ( 3330 PWs) bands (ev): -54.4259 -54.4259 -28.7295 -28.7295 -21.0301 -21.0301 -20.9777 -20.9777 -2.2917 -2.2917 -2.2367 -2.2367 3.6449 3.6449 4.3303 4.3303 4.6150 4.6150 5.6597 5.6597 5.8018 5.8018 6.0434 6.0434 9.8577 9.8577 10.6121 10.6121 10.9336 10.9336 11.6958 11.6958 k = 0.3457 0.5560-0.0000 ( 3330 PWs) bands (ev): -54.4259 -54.4259 -28.7295 -28.7295 -21.0301 -21.0301 -20.9779 -20.9779 -2.2876 -2.2876 -2.2341 -2.2341 3.6611 3.6611 4.3112 4.3112 4.5937 4.5937 5.6718 5.6718 5.8088 5.8088 6.0288 6.0288 9.8562 9.8562 10.6241 10.6241 10.9358 10.9358 11.7159 11.7159 k = 0.3395 0.5667-0.0000 ( 3330 PWs) bands (ev): -54.4259 -54.4259 -28.7296 -28.7296 -21.0301 -21.0301 -20.9780 -20.9780 -2.2847 -2.2847 -2.2328 -2.2328 3.6705 3.6705 4.2994 4.2994 4.5814 4.5814 5.6798 5.6798 5.8137 5.8137 6.0185 6.0185 9.8544 9.8544 10.6318 10.6318 10.9373 10.9373 11.7386 11.7386 k = 0.3333 0.5774-0.0000 ( 3330 PWs) bands (ev): -54.4259 -54.4259 -28.7296 -28.7296 -21.0302 -21.0302 -20.9780 -20.9780 -2.2836 -2.2836 -2.2324 -2.2324 3.6734 3.6734 4.2956 4.2956 4.5774 4.5774 5.6826 5.6826 5.8156 5.8156 6.0146 6.0146 9.8537 9.8537 10.6345 10.6345 10.9380 10.9380 11.7519 11.7519 k = 0.3333 0.5774-0.0000 ( 3330 PWs) bands (ev): -54.4259 -54.4259 -28.7296 -28.7296 -21.0302 -21.0302 -20.9780 -20.9780 -2.2836 -2.2836 -2.2324 -2.2324 3.6734 3.6734 4.2956 4.2956 4.5774 4.5774 5.6826 5.6826 5.8156 5.8156 6.0146 6.0146 9.8537 9.8537 10.6345 10.6345 10.9380 10.9380 11.7519 11.7519 k = 0.3272 0.5667-0.0000 ( 3332 PWs) bands (ev): -54.4259 -54.4259 -28.7296 -28.7296 -21.0302 -21.0302 -20.9780 -20.9780 -2.2849 -2.2849 -2.2326 -2.2326 3.6710 3.6710 4.2990 4.2990 4.5814 4.5814 5.6796 5.6796 5.8134 5.8134 6.0190 6.0190 9.8546 9.8546 10.6319 10.6319 10.9370 10.9370 11.7356 11.7356 k = 0.3210 0.5560-0.0000 ( 3330 PWs) bands (ev): -54.4259 -54.4259 -28.7295 -28.7295 -21.0301 -21.0301 -20.9779 -20.9779 -2.2894 -2.2894 -2.2328 -2.2328 3.6654 3.6654 4.3078 4.3078 4.5931 4.5931 5.6706 5.6706 5.8069 5.8069 6.0323 6.0323 9.8572 9.8572 10.6246 10.6246 10.9338 10.9338 11.7031 11.7031 k = 0.3148 0.5453-0.0000 ( 3330 PWs) bands (ev): -54.4259 -54.4259 -28.7295 -28.7295 -21.0300 -21.0300 -20.9778 -20.9778 -2.2976 -2.2976 -2.2327 -2.2327 3.6586 3.6586 4.3200 4.3200 4.6124 4.6124 5.6554 5.6554 5.7973 5.7973 6.0539 6.0539 9.8612 9.8612 10.6134 10.6134 10.9276 10.9276 11.6709 11.6709 k = 0.3086 0.5346-0.0000 ( 3330 PWs) bands (ev): -54.4259 -54.4259 -28.7294 -28.7294 -21.0299 -21.0299 -20.9775 -20.9775 -2.3096 -2.3096 -2.2322 -2.2322 3.6526 3.6526 4.3340 4.3340 4.6388 4.6388 5.6342 5.6342 5.7867 5.7867 6.0823 6.0823 9.8658 9.8658 10.5994 10.5994 10.9187 10.9187 11.6441 11.6441 k = 0.3025 0.5239-0.0000 ( 3338 PWs) bands (ev): -54.4259 -54.4259 -28.7294 -28.7294 -21.0298 -21.0298 -20.9773 -20.9773 -2.3254 -2.3254 -2.2316 -2.2316 3.6492 3.6492 4.3485 4.3485 4.6714 4.6714 5.6073 5.6073 5.7768 5.7768 6.1159 6.1159 9.8698 9.8698 10.5837 10.5837 10.9079 10.9079 11.6237 11.6237 k = 0.2963 0.5132-0.0000 ( 3346 PWs) bands (ev): -54.4259 -54.4259 -28.7294 -28.7294 -21.0296 -21.0296 -20.9771 -20.9771 -2.3448 -2.3448 -2.2311 -2.2311 3.6495 3.6495 4.3632 4.3632 4.7086 4.7086 5.5757 5.5757 5.7688 5.7688 6.1537 6.1537 9.8717 9.8717 10.5673 10.5673 10.8969 10.8969 11.6091 11.6091 k = 0.2901 0.5025-0.0000 ( 3342 PWs) bands (ev): -54.4259 -54.4259 -28.7293 -28.7293 -21.0293 -21.0293 -20.9768 -20.9768 -2.3676 -2.3676 -2.2308 -2.2308 3.6546 3.6546 4.3780 4.3780 4.7487 4.7487 5.5409 5.5409 5.7635 5.7635 6.1950 6.1950 9.8697 9.8697 10.5508 10.5508 10.8879 10.8879 11.5990 11.5990 k = 0.2840 0.4918-0.0000 ( 3342 PWs) bands (ev): -54.4260 -54.4260 -28.7291 -28.7291 -21.0289 -21.0289 -20.9764 -20.9764 -2.3938 -2.3938 -2.2309 -2.2309 3.6652 3.6652 4.3929 4.3929 4.7894 4.7894 5.5049 5.5049 5.7610 5.7610 6.2392 6.2392 9.8623 9.8623 10.5346 10.5346 10.8829 10.8829 11.5921 11.5921 k = 0.2778 0.4811-0.0000 ( 3342 PWs) bands (ev): -54.4260 -54.4260 -28.7290 -28.7290 -21.0284 -21.0284 -20.9761 -20.9761 -2.4231 -2.4231 -2.2315 -2.2315 3.6816 3.6816 4.4080 4.4080 4.8280 4.8280 5.4702 5.4702 5.7618 5.7618 6.2859 6.2859 9.8482 9.8482 10.5188 10.5188 10.8840 10.8840 11.5870 11.5870 k = 0.2716 0.4704-0.0000 ( 3342 PWs) bands (ev): -54.4260 -54.4260 -28.7288 -28.7288 -21.0279 -21.0279 -20.9757 -20.9757 -2.4553 -2.4553 -2.2327 -2.2327 3.7043 3.7043 4.4233 4.4233 4.8611 4.8611 5.4405 5.4405 5.7659 5.7659 6.3349 6.3349 9.8268 9.8268 10.5029 10.5029 10.8921 10.8921 11.5823 11.5823 k = 0.2654 0.4597-0.0000 ( 3346 PWs) bands (ev): -54.4260 -54.4260 -28.7286 -28.7286 -21.0272 -21.0272 -20.9754 -20.9754 -2.4904 -2.4904 -2.2345 -2.2345 3.7333 3.7333 4.4387 4.4387 4.8847 4.8847 5.4199 5.4199 5.7736 5.7736 6.3861 6.3861 9.7984 9.7984 10.4864 10.4864 10.9075 10.9075 11.5770 11.5770 k = 0.2593 0.4491-0.0000 ( 3346 PWs) bands (ev): -54.4261 -54.4261 -28.7284 -28.7284 -21.0265 -21.0265 -20.9750 -20.9750 -2.5282 -2.5282 -2.2369 -2.2369 3.7688 3.7688 4.4538 4.4538 4.8950 4.8950 5.4128 5.4128 5.7849 5.7849 6.4392 6.4392 9.7638 9.7638 10.4690 10.4690 10.9290 10.9290 11.5704 11.5704 k = 0.2531 0.4384-0.0000 ( 3346 PWs) bands (ev): -54.4261 -54.4261 -28.7282 -28.7282 -21.0256 -21.0256 -20.9746 -20.9746 -2.5684 -2.5684 -2.2400 -2.2400 3.8105 3.8105 4.4677 4.4677 4.8903 4.8903 5.4217 5.4217 5.8001 5.8001 6.4942 6.4942 9.7240 9.7240 10.4505 10.4505 10.9548 10.9548 11.5620 11.5620 k = 0.2469 0.4277-0.0000 ( 3346 PWs) bands (ev): -54.4262 -54.4262 -28.7279 -28.7279 -21.0246 -21.0246 -20.9742 -20.9742 -2.6110 -2.6110 -2.2437 -2.2437 3.8585 3.8585 4.4794 4.4794 4.8729 4.8729 5.4459 5.4459 5.8193 5.8193 6.5509 6.5509 9.6802 9.6802 10.4309 10.4309 10.9822 10.9822 11.5517 11.5517 k = 0.2407 0.4170-0.0000 ( 3346 PWs) bands (ev): -54.4262 -54.4262 -28.7277 -28.7277 -21.0235 -21.0235 -20.9738 -20.9738 -2.6555 -2.6555 -2.2481 -2.2481 3.9123 3.9123 4.4866 4.4866 4.8480 4.8480 5.4822 5.4822 5.8426 5.8426 6.6093 6.6093 9.6336 9.6336 10.4104 10.4104 11.0083 11.0083 11.5399 11.5399 k = 0.2346 0.4063-0.0000 ( 3350 PWs) bands (ev): -54.4263 -54.4263 -28.7274 -28.7274 -21.0224 -21.0224 -20.9734 -20.9734 -2.7019 -2.7019 -2.2531 -2.2531 3.9715 3.9715 4.4866 4.4866 4.8228 4.8228 5.5270 5.5270 5.8701 5.8701 6.6693 6.6693 9.5855 9.5855 10.3891 10.3891 11.0300 11.0300 11.5275 11.5275 k = 0.2284 0.3956-0.0000 ( 3350 PWs) bands (ev): -54.4263 -54.4263 -28.7271 -28.7271 -21.0211 -21.0211 -20.9730 -20.9730 -2.7499 -2.7499 -2.2588 -2.2588 4.0351 4.0351 4.4762 4.4762 4.8041 4.8041 5.5772 5.5772 5.9019 5.9019 6.7309 6.7309 9.5366 9.5366 10.3671 10.3671 11.0445 11.0445 11.5160 11.5160 k = 0.2222 0.3849-0.0000 ( 3350 PWs) bands (ev): -54.4264 -54.4264 -28.7267 -28.7267 -21.0197 -21.0197 -20.9727 -20.9727 -2.7993 -2.7993 -2.2651 -2.2651 4.1011 4.1011 4.4549 4.4549 4.7965 4.7965 5.6306 5.6306 5.9379 5.9379 6.7940 6.7940 9.4878 9.4878 10.3445 10.3445 11.0495 11.0495 11.5068 11.5068 k = 0.2160 0.3742-0.0000 ( 3350 PWs) bands (ev): -54.4264 -54.4264 -28.7264 -28.7264 -21.0181 -21.0181 -20.9723 -20.9723 -2.8498 -2.8498 -2.2720 -2.2720 4.1641 4.1641 4.4285 4.4285 4.8010 4.8010 5.6855 5.6855 5.9783 5.9783 6.8584 6.8584 9.4399 9.4399 10.3215 10.3215 11.0432 11.0432 11.5014 11.5014 k = 0.2099 0.3635-0.0000 ( 3350 PWs) bands (ev): -54.4265 -54.4265 -28.7260 -28.7260 -21.0165 -21.0165 -20.9720 -20.9720 -2.9013 -2.9013 -2.2795 -2.2795 4.2078 4.2078 4.4162 4.4162 4.8158 4.8158 5.7408 5.7408 6.0230 6.0230 6.9241 6.9241 9.3934 9.3934 10.2981 10.2981 11.0255 11.0255 11.5004 11.5004 k = 0.2037 0.3528-0.0000 ( 3350 PWs) bands (ev): -54.4265 -54.4265 -28.7257 -28.7257 -21.0148 -21.0148 -20.9716 -20.9716 -2.9535 -2.9535 -2.2874 -2.2874 4.2058 4.2058 4.4474 4.4474 4.8382 4.8382 5.7955 5.7955 6.0720 6.0720 6.9911 6.9911 9.3487 9.3487 10.2743 10.2743 10.9971 10.9971 11.5036 11.5036 k = 0.1975 0.3421-0.0000 ( 3356 PWs) bands (ev): -54.4266 -54.4266 -28.7253 -28.7253 -21.0131 -21.0131 -20.9714 -20.9714 -3.0061 -3.0061 -2.2958 -2.2958 4.1649 4.1649 4.5176 4.5176 4.8664 4.8664 5.8490 5.8490 6.1253 6.1253 7.0593 7.0593 9.3064 9.3064 10.2503 10.2503 10.9597 10.9597 11.5103 11.5103 k = 0.1914 0.3314-0.0000 ( 3356 PWs) bands (ev): -54.4267 -54.4267 -28.7249 -28.7249 -21.0111 -21.0111 -20.9711 -20.9711 -3.0590 -3.0590 -2.3047 -2.3047 4.1072 4.1072 4.6061 4.6061 4.8994 4.8994 5.9006 5.9006 6.1828 6.1828 7.1285 7.1285 9.2668 9.2668 10.2259 10.2259 10.9151 10.9151 11.5197 11.5197 k = 0.1852 0.3208-0.0000 ( 3352 PWs) bands (ev): -54.4267 -54.4267 -28.7244 -28.7244 -21.0092 -21.0092 -20.9708 -20.9708 -3.1120 -3.1120 -2.3140 -2.3140 4.0428 4.0428 4.7033 4.7033 4.9368 4.9368 5.9499 5.9499 6.2445 6.2445 7.1986 7.1986 9.2301 9.2301 10.2013 10.2013 10.8652 10.8652 11.5311 11.5311 k = 0.1790 0.3101-0.0000 ( 3344 PWs) bands (ev): -54.4268 -54.4268 -28.7240 -28.7240 -21.0071 -21.0071 -20.9705 -20.9705 -3.1649 -3.1649 -2.3236 -2.3236 3.9753 3.9753 4.8049 4.8049 4.9793 4.9793 5.9964 5.9964 6.3103 6.3103 7.2695 7.2695 9.1965 9.1965 10.1766 10.1766 10.8112 10.8112 11.5441 11.5441 k = 0.1728 0.2994-0.0000 ( 3338 PWs) bands (ev): -54.4268 -54.4268 -28.7235 -28.7235 -21.0049 -21.0049 -20.9702 -20.9702 -3.2175 -3.2175 -2.3334 -2.3334 3.9066 3.9066 4.9055 4.9055 5.0305 5.0305 6.0399 6.0399 6.3799 6.3799 7.3412 7.3412 9.1663 9.1663 10.1516 10.1516 10.7546 10.7546 11.5583 11.5583 k = 0.1667 0.2887-0.0000 ( 3334 PWs) bands (ev): -54.4269 -54.4269 -28.7230 -28.7230 -21.0028 -21.0028 -20.9700 -20.9700 -3.2696 -3.2696 -2.3436 -2.3436 3.8375 3.8375 4.9940 4.9940 5.1006 5.1006 6.0801 6.0801 6.4534 6.4534 7.4133 7.4133 9.1394 9.1394 10.1265 10.1265 10.6962 10.6962 11.5737 11.5737 k = 0.1605 0.2780-0.0000 ( 3334 PWs) bands (ev): -54.4270 -54.4270 -28.7226 -28.7226 -21.0006 -21.0006 -20.9698 -20.9698 -3.3211 -3.3211 -2.3539 -2.3539 3.7688 3.7688 5.0611 5.0611 5.1981 5.1981 6.1169 6.1169 6.5303 6.5303 7.4858 7.4858 9.1159 9.1159 10.1012 10.1012 10.6370 10.6370 11.5902 11.5902 k = 0.1543 0.2673-0.0000 ( 3330 PWs) bands (ev): -54.4270 -54.4270 -28.7221 -28.7221 -20.9983 -20.9983 -20.9696 -20.9696 -3.3717 -3.3717 -2.3643 -2.3643 3.7010 3.7010 5.1163 5.1163 5.3129 5.3129 6.1502 6.1502 6.6106 6.6106 7.5585 7.5585 9.0958 9.0958 10.0758 10.0758 10.5774 10.5774 11.6077 11.6077 k = 0.1481 0.2566-0.0000 ( 3326 PWs) bands (ev): -54.4271 -54.4271 -28.7216 -28.7216 -20.9961 -20.9961 -20.9693 -20.9693 -3.4215 -3.4215 -2.3748 -2.3748 3.6343 3.6343 5.1681 5.1681 5.4360 5.4360 6.1800 6.1800 6.6941 6.6941 7.6312 7.6312 9.0789 9.0789 10.0502 10.0502 10.5182 10.5182 11.6263 11.6263 k = 0.1420 0.2459-0.0000 ( 3332 PWs) bands (ev): -54.4272 -54.4272 -28.7212 -28.7212 -20.9939 -20.9939 -20.9692 -20.9692 -3.4701 -3.4701 -2.3854 -2.3854 3.5690 3.5690 5.2194 5.2194 5.5639 5.5639 6.2064 6.2064 6.7804 6.7804 7.7037 7.7037 9.0650 9.0650 10.0245 10.0245 10.4596 10.4596 11.6459 11.6459 k = 0.1358 0.2352-0.0000 ( 3320 PWs) bands (ev): -54.4272 -54.4272 -28.7206 -28.7206 -20.9915 -20.9915 -20.9690 -20.9690 -3.5175 -3.5175 -2.3959 -2.3959 3.5054 3.5054 5.2711 5.2711 5.6949 5.6949 6.2297 6.2297 6.8695 6.8695 7.7757 7.7757 9.0541 9.0541 9.9987 9.9987 10.4022 10.4022 11.6665 11.6665 k = 0.1296 0.2245-0.0000 ( 3324 PWs) bands (ev): -54.4273 -54.4273 -28.7202 -28.7202 -20.9893 -20.9893 -20.9688 -20.9688 -3.5636 -3.5636 -2.4064 -2.4064 3.4437 3.4437 5.3235 5.3235 5.8281 5.8281 6.2503 6.2503 6.9610 6.9610 7.8469 7.8469 9.0457 9.0457 9.9726 9.9726 10.3462 10.3462 11.6882 11.6882 k = 0.1235 0.2138-0.0000 ( 3326 PWs) bands (ev): -54.4274 -54.4274 -28.7198 -28.7198 -20.9872 -20.9872 -20.9686 -20.9686 -3.6082 -3.6082 -2.4168 -2.4168 3.3840 3.3840 5.3767 5.3767 5.9619 5.9619 6.2692 6.2692 7.0548 7.0548 7.9172 7.9172 9.0396 9.0396 9.9463 9.9463 10.2919 10.2919 11.7106 11.7106 k = 0.1173 0.2031-0.0000 ( 3322 PWs) bands (ev): -54.4275 -54.4275 -28.7193 -28.7193 -20.9850 -20.9850 -20.9684 -20.9684 -3.6513 -3.6513 -2.4269 -2.4269 3.3264 3.3264 5.4305 5.4305 6.0932 6.0932 6.2892 6.2892 7.1507 7.1507 7.9862 7.9862 9.0355 9.0355 9.9196 9.9196 10.2394 10.2394 11.7338 11.7338 k = 0.1111 0.1925-0.0000 ( 3322 PWs) bands (ev): -54.4275 -54.4275 -28.7189 -28.7189 -20.9830 -20.9830 -20.9681 -20.9681 -3.6927 -3.6927 -2.4369 -2.4369 3.2712 3.2712 5.4849 5.4849 6.2076 6.2076 6.3244 6.3244 7.2484 7.2484 8.0536 8.0536 9.0331 9.0331 9.8924 9.8924 10.1888 10.1888 11.7575 11.7575 k = 0.1049 0.1818-0.0000 ( 3318 PWs) bands (ev): -54.4276 -54.4276 -28.7185 -28.7185 -20.9811 -20.9811 -20.9677 -20.9677 -3.7324 -3.7324 -2.4466 -2.4466 3.2184 3.2184 5.5395 5.5395 6.2646 6.2646 6.4149 6.4149 7.3477 7.3477 8.1193 8.1193 9.0319 9.0319 9.8646 9.8646 10.1402 10.1402 11.7814 11.7814 k = 0.0988 0.1711-0.0000 ( 3310 PWs) bands (ev): -54.4276 -54.4276 -28.7180 -28.7180 -20.9793 -20.9793 -20.9673 -20.9673 -3.7702 -3.7702 -2.4560 -2.4560 3.1682 3.1682 5.5942 5.5942 6.2831 6.2831 6.5415 6.5415 7.4485 7.4485 8.1829 8.1829 9.0318 9.0318 9.8360 9.8360 10.0935 10.0935 11.8050 11.8050 k = 0.0926 0.1604-0.0000 ( 3316 PWs) bands (ev): -54.4277 -54.4277 -28.7177 -28.7177 -20.9777 -20.9777 -20.9668 -20.9668 -3.8061 -3.8061 -2.4650 -2.4650 3.1206 3.1206 5.6486 5.6486 6.2921 6.2921 6.6747 6.6747 7.5507 7.5507 8.2444 8.2444 9.0324 9.0324 9.8065 9.8065 10.0486 10.0486 11.8277 11.8277 k = 0.0864 0.1497-0.0000 ( 3312 PWs) bands (ev): -54.4278 -54.4278 -28.7173 -28.7173 -20.9764 -20.9764 -20.9661 -20.9661 -3.8401 -3.8401 -2.4737 -2.4737 3.0756 3.0756 5.7023 5.7023 6.2976 6.2976 6.8080 6.8080 7.6541 7.6541 8.3037 8.3037 9.0335 9.0335 9.7760 9.7760 10.0052 10.0052 11.8483 11.8483 k = 0.0802 0.1390-0.0000 ( 3314 PWs) bands (ev): -54.4278 -54.4278 -28.7169 -28.7169 -20.9753 -20.9753 -20.9654 -20.9654 -3.8719 -3.8719 -2.4819 -2.4819 3.0335 3.0335 5.7549 5.7549 6.3014 6.3014 6.9387 6.9387 7.7586 7.7586 8.3607 8.3607 9.0347 9.0347 9.7444 9.7444 9.9628 9.9628 11.8633 11.8633 k = 0.0741 0.1283-0.0000 ( 3314 PWs) bands (ev): -54.4279 -54.4279 -28.7166 -28.7166 -20.9744 -20.9744 -20.9644 -20.9644 -3.9017 -3.9017 -2.4896 -2.4896 2.9942 2.9942 5.8058 5.8058 6.3044 6.3044 7.0652 7.0652 7.8641 7.8641 8.4156 8.4156 9.0361 9.0361 9.7115 9.7115 9.9211 9.9211 11.8645 11.8645 k = 0.0679 0.1176-0.0000 ( 3315 PWs) bands (ev): -54.4279 -54.4279 -28.7163 -28.7163 -20.9738 -20.9738 -20.9634 -20.9634 -3.9292 -3.9292 -2.4969 -2.4969 2.9579 2.9579 5.8545 5.8545 6.3072 6.3072 7.1860 7.1860 7.9706 7.9706 8.4687 8.4687 9.0374 9.0374 9.6773 9.6773 9.8794 9.8794 11.8481 11.8481 k = 0.0617 0.1069-0.0000 ( 3317 PWs) bands (ev): -54.4280 -54.4280 -28.7160 -28.7160 -20.9733 -20.9733 -20.9623 -20.9623 -3.9546 -3.9546 -2.5036 -2.5036 2.9245 2.9245 5.9002 5.9002 6.3103 6.3103 7.2993 7.2993 8.0779 8.0779 8.5205 8.5205 9.0385 9.0385 9.6417 9.6417 9.8373 9.8373 11.8273 11.8273 k = 0.0556 0.0962-0.0000 ( 3321 PWs) bands (ev): -54.4280 -54.4280 -28.7158 -28.7158 -20.9729 -20.9729 -20.9613 -20.9613 -3.9776 -3.9776 -2.5098 -2.5098 2.8942 2.8942 5.9424 5.9424 6.3142 6.3142 7.4038 7.4038 8.1858 8.1858 8.5715 8.5715 9.0394 9.0394 9.6047 9.6047 9.7941 9.7941 11.8121 11.8121 k = 0.0494 0.0855-0.0000 ( 3319 PWs) bands (ev): -54.4280 -54.4280 -28.7155 -28.7155 -20.9726 -20.9726 -20.9602 -20.9602 -3.9984 -3.9984 -2.5154 -2.5154 2.8669 2.8669 5.9802 5.9802 6.3193 6.3193 7.4981 7.4981 8.2936 8.2936 8.6224 8.6224 9.0403 9.0403 9.5662 9.5662 9.7493 9.7493 11.8052 11.8052 k = 0.0432 0.0748-0.0000 ( 3321 PWs) bands (ev): -54.4281 -54.4281 -28.7153 -28.7153 -20.9725 -20.9725 -20.9592 -20.9592 -4.0168 -4.0168 -2.5204 -2.5204 2.8427 2.8427 6.0130 6.0130 6.3259 6.3259 7.5810 7.5810 8.4004 8.4004 8.6736 8.6736 9.0412 9.0412 9.5265 9.5265 9.7026 9.7026 11.8069 11.8069 k = 0.0370 0.0642-0.0000 ( 3319 PWs) bands (ev): -54.4281 -54.4281 -28.7151 -28.7151 -20.9723 -20.9723 -20.9584 -20.9584 -4.0328 -4.0328 -2.5248 -2.5248 2.8217 2.8217 6.0405 6.0405 6.3339 6.3339 7.6519 7.6519 8.5046 8.5046 8.7257 8.7257 9.0424 9.0424 9.4858 9.4858 9.6535 9.6535 11.8157 11.8157 k = 0.0309 0.0535-0.0000 ( 3323 PWs) bands (ev): -54.4281 -54.4281 -28.7150 -28.7150 -20.9722 -20.9722 -20.9576 -20.9576 -4.0464 -4.0464 -2.5285 -2.5285 2.8039 2.8039 6.0626 6.0626 6.3429 6.3429 7.7106 7.7106 8.6040 8.6040 8.7787 8.7787 9.0444 9.0444 9.4447 9.4447 9.6020 9.6020 11.8297 11.8297 k = 0.0247 0.0428-0.0000 ( 3323 PWs) bands (ev): -54.4281 -54.4281 -28.7149 -28.7149 -20.9721 -20.9721 -20.9570 -20.9570 -4.0575 -4.0575 -2.5316 -2.5316 2.7893 2.7893 6.0794 6.0794 6.3522 6.3522 7.7573 7.7573 8.6951 8.6951 8.8315 8.8315 9.0488 9.0488 9.4043 9.4043 9.5481 9.5481 11.8459 11.8459 k = 0.0185 0.0321-0.0000 ( 3325 PWs) bands (ev): -54.4282 -54.4282 -28.7148 -28.7148 -20.9721 -20.9721 -20.9565 -20.9565 -4.0662 -4.0662 -2.5340 -2.5340 2.7779 2.7779 6.0916 6.0916 6.3610 6.3610 7.7927 7.7927 8.7740 8.7740 8.8804 8.8804 9.0587 9.0587 9.3666 9.3666 9.4929 9.4929 11.8612 11.8612 k = 0.0123 0.0214-0.0000 ( 3333 PWs) bands (ev): -54.4282 -54.4282 -28.7148 -28.7148 -20.9721 -20.9721 -20.9562 -20.9562 -4.0725 -4.0725 -2.5357 -2.5357 2.7698 2.7698 6.0998 6.0998 6.3681 6.3681 7.8172 7.8172 8.8378 8.8378 8.9156 8.9156 9.0789 9.0789 9.3345 9.3345 9.4392 9.4392 11.8731 11.8731 k = 0.0062 0.0107-0.0000 ( 3329 PWs) bands (ev): -54.4282 -54.4282 -28.7147 -28.7147 -20.9720 -20.9720 -20.9559 -20.9559 -4.0762 -4.0762 -2.5367 -2.5367 2.7649 2.7649 6.1044 6.1044 6.3727 6.3727 7.8317 7.8317 8.8853 8.8853 8.9274 8.9274 9.1070 9.1070 9.3121 9.3121 9.3950 9.3950 11.8805 11.8805 k = 0.0000 0.0000 0.0000 ( 3333 PWs) bands (ev): -54.4282 -54.4282 -28.7147 -28.7147 -20.9721 -20.9721 -20.9559 -20.9559 -4.0774 -4.0774 -2.5371 -2.5371 2.7632 2.7632 6.1059 6.1059 6.3743 6.3743 7.8364 7.8364 8.9134 8.9134 8.9185 8.9185 9.1219 9.1219 9.3039 9.3039 9.3762 9.3762 11.8829 11.8829 k = 0.0000 0.0000 0.0000 ( 3333 PWs) bands (ev): -54.4282 -54.4282 -28.7147 -28.7147 -20.9721 -20.9721 -20.9559 -20.9559 -4.0774 -4.0774 -2.5371 -2.5371 2.7632 2.7632 6.1059 6.1059 6.3743 6.3743 7.8364 7.8364 8.9134 8.9134 8.9185 8.9185 9.1219 9.1219 9.3039 9.3039 9.3762 9.3762 11.8829 11.8829 k = 0.0000 0.0000 0.0122 ( 3333 PWs) bands (ev): -54.4282 -54.4282 -28.7147 -28.7147 -20.9721 -20.9721 -20.9559 -20.9559 -4.0763 -4.0763 -2.5394 -2.5394 2.7677 2.7677 6.1063 6.1063 6.3746 6.3746 7.8282 7.8282 8.8491 8.8491 8.9794 8.9794 9.1203 9.1203 9.3038 9.3038 9.3789 9.3789 11.8852 11.8852 k = 0.0000 0.0000 0.0245 ( 3321 PWs) bands (ev): -54.4282 -54.4282 -28.7146 -28.7146 -20.9720 -20.9720 -20.9558 -20.9558 -4.0729 -4.0729 -2.5464 -2.5464 2.7812 2.7812 6.1075 6.1075 6.3756 6.3756 7.8036 7.8036 8.7814 8.7814 9.0367 9.0367 9.1156 9.1156 9.3035 9.3035 9.3874 9.3874 11.8922 11.8922 k = 0.0000 0.0000 0.0367 ( 3321 PWs) bands (ev): -54.4282 -54.4282 -28.7146 -28.7146 -20.9720 -20.9720 -20.9558 -20.9558 -4.0673 -4.0673 -2.5580 -2.5580 2.8036 2.8036 6.1094 6.1094 6.3772 6.3772 7.7624 7.7624 8.7152 8.7152 9.0857 9.0857 9.1078 9.1078 9.3029 9.3029 9.4020 9.4020 11.9036 11.9036 k = 0.0000 0.0000 0.0489 ( 3333 PWs) bands (ev): -54.4282 -54.4282 -28.7147 -28.7147 -20.9721 -20.9721 -20.9558 -20.9558 -4.0595 -4.0595 -2.5739 -2.5739 2.8347 2.8347 6.1120 6.1120 6.3794 6.3794 7.7049 7.7049 8.6522 8.6522 9.0973 9.0973 9.1250 9.1250 9.3020 9.3020 9.4228 9.4228 11.9194 11.9194 k = 0.0000 0.0000 0.0612 ( 3339 PWs) bands (ev): -54.4282 -54.4282 -28.7148 -28.7148 -20.9721 -20.9721 -20.9558 -20.9558 -4.0494 -4.0494 -2.5941 -2.5941 2.8742 2.8742 6.1153 6.1153 6.3822 6.3822 7.6316 7.6316 8.5939 8.5939 9.0842 9.0842 9.1546 9.1546 9.3009 9.3009 9.4493 9.4493 11.9394 11.9394 k = 0.0000 0.0000 0.0734 ( 3327 PWs) bands (ev): -54.4282 -54.4282 -28.7147 -28.7147 -20.9721 -20.9721 -20.9557 -20.9557 -4.0372 -4.0372 -2.6183 -2.6183 2.9220 2.9220 6.1193 6.1193 6.3855 6.3855 7.5437 7.5437 8.5406 8.5406 9.0688 9.0688 9.1756 9.1756 9.2996 9.2996 9.4796 9.4796 11.9631 11.9631 k = 0.0000 0.0000 0.0856 ( 3340 PWs) bands (ev): -54.4282 -54.4282 -28.7148 -28.7148 -20.9722 -20.9722 -20.9558 -20.9558 -4.0228 -4.0228 -2.6461 -2.6461 2.9777 2.9777 6.1238 6.1238 6.3893 6.3893 7.4428 7.4428 8.4924 8.4924 9.0515 9.0515 9.1899 9.1899 9.2980 9.2980 9.5116 9.5116 11.9904 11.9904 k = 0.0000 0.0000 0.0979 ( 3340 PWs) bands (ev): -54.4282 -54.4282 -28.7148 -28.7148 -20.9722 -20.9722 -20.9558 -20.9558 -4.0063 -4.0063 -2.6773 -2.6773 3.0409 3.0409 6.1289 6.1289 6.3935 6.3935 7.3308 7.3308 8.4487 8.4487 9.0326 9.0326 9.1995 9.1995 9.2962 9.2962 9.5436 9.5436 12.0209 12.0209 k = 0.0000 0.0000 0.1101 ( 3328 PWs) bands (ev): -54.4282 -54.4282 -28.7147 -28.7147 -20.9722 -20.9722 -20.9557 -20.9557 -3.9877 -3.9877 -2.7115 -2.7115 3.1113 3.1113 6.1344 6.1344 6.3981 6.3981 7.2096 7.2096 8.4089 8.4089 9.0126 9.0126 9.2057 9.2057 9.2942 9.2942 9.5741 9.5741 12.0540 12.0540 k = 0.0000 0.0000 0.1224 ( 3328 PWs) bands (ev): -54.4282 -54.4282 -28.7147 -28.7147 -20.9722 -20.9722 -20.9557 -20.9557 -3.9672 -3.9672 -2.7483 -2.7483 3.1884 3.1884 6.1403 6.1403 6.4030 6.4030 7.0810 7.0810 8.3724 8.3724 8.9916 8.9916 9.2097 9.2097 9.2920 9.2920 9.6026 9.6026 12.0893 12.0893 k = 0.0000 0.0000 0.1346 ( 3334 PWs) bands (ev): -54.4282 -54.4282 -28.7147 -28.7147 -20.9722 -20.9722 -20.9557 -20.9557 -3.9447 -3.9447 -2.7874 -2.7874 3.2717 3.2717 6.1464 6.1464 6.4081 6.4081 6.9469 6.9469 8.3386 8.3386 8.9702 8.9702 9.2121 9.2121 9.2898 9.2898 9.6285 9.6285 12.1263 12.1263 k = 0.0000 0.0000 0.1468 ( 3334 PWs) bands (ev): -54.4282 -54.4282 -28.7147 -28.7147 -20.9722 -20.9722 -20.9557 -20.9557 -3.9204 -3.9204 -2.8284 -2.8284 3.3608 3.3608 6.1526 6.1526 6.4134 6.4134 6.8085 6.8085 8.3074 8.3074 8.9487 8.9487 9.2134 9.2134 9.2875 9.2875 9.6519 9.6519 12.1645 12.1645 k = 0.0000 0.0000 0.1591 ( 3358 PWs) bands (ev): -54.4282 -54.4282 -28.7149 -28.7149 -20.9724 -20.9724 -20.9559 -20.9559 -3.8943 -3.8943 -2.8709 -2.8709 3.4552 3.4552 6.1587 6.1587 6.4186 6.4186 6.6674 6.6674 8.2784 8.2784 8.9275 8.9275 9.2140 9.2140 9.2851 9.2851 9.6727 9.6727 12.2032 12.2032 k = 0.0000 0.0000 0.1713 ( 3358 PWs) bands (ev): -54.4282 -54.4282 -28.7149 -28.7149 -20.9724 -20.9724 -20.9559 -20.9559 -3.8667 -3.8667 -2.9144 -2.9144 3.5542 3.5542 6.1645 6.1645 6.4239 6.4239 6.5248 6.5248 8.2516 8.2516 8.9069 8.9069 9.2140 9.2140 9.2828 9.2828 9.6910 9.6910 12.2418 12.2418 k = 0.0000 0.0000 0.1835 ( 3346 PWs) bands (ev): -54.4282 -54.4282 -28.7148 -28.7148 -20.9723 -20.9723 -20.9558 -20.9558 -3.8377 -3.8377 -2.9587 -2.9587 3.6573 3.6573 6.1692 6.1692 6.3825 6.3825 6.4290 6.4290 8.2269 8.2269 8.8872 8.8872 9.2136 9.2136 9.2806 9.2806 9.7070 9.7070 12.2796 12.2796 k = 0.0000 0.0000 0.1958 ( 3346 PWs) bands (ev): -54.4282 -54.4282 -28.7148 -28.7148 -20.9723 -20.9723 -20.9558 -20.9558 -3.8076 -3.8076 -3.0031 -3.0031 3.7636 3.7636 6.1668 6.1668 6.2475 6.2475 6.4339 6.4339 8.2044 8.2044 8.8687 8.8687 9.2130 9.2130 9.2784 9.2784 9.7208 9.7208 12.3160 12.3160 k = 0.0000 0.0000 0.2080 ( 3346 PWs) bands (ev): -54.4282 -54.4282 -28.7148 -28.7148 -20.9723 -20.9723 -20.9558 -20.9558 -3.7765 -3.7765 -3.0471 -3.0471 3.8721 3.8721 6.0846 6.0846 6.1935 6.1935 6.4385 6.4385 8.1841 8.1841 8.8517 8.8517 9.2123 9.2123 9.2764 9.2764 9.7326 9.7326 12.3504 12.3504 k = 0.0000 0.0000 0.2202 ( 3352 PWs) bands (ev): -54.4282 -54.4282 -28.7149 -28.7149 -20.9723 -20.9723 -20.9559 -20.9559 -3.7452 -3.7452 -3.0902 -3.0902 3.9816 3.9816 5.9509 5.9509 6.1938 6.1938 6.4426 6.4426 8.1662 8.1662 8.8364 8.8364 9.2115 9.2115 9.2746 9.2746 9.7425 9.7425 12.3819 12.3819 k = 0.0000 0.0000 0.2325 ( 3346 PWs) bands (ev): -54.4282 -54.4282 -28.7148 -28.7148 -20.9723 -20.9723 -20.9559 -20.9559 -3.7140 -3.7140 -3.1315 -3.1315 4.0902 4.0902 5.8187 5.8187 6.1972 6.1972 6.4463 6.4463 8.1508 8.1508 8.8231 8.8231 9.2108 9.2108 9.2731 9.2731 9.7507 9.7507 12.4099 12.4099 k = 0.0000 0.0000 0.2447 ( 3346 PWs) bands (ev): -54.4282 -54.4282 -28.7148 -28.7148 -20.9723 -20.9723 -20.9559 -20.9559 -3.6841 -3.6841 -3.1699 -3.1699 4.1951 4.1951 5.6939 5.6939 6.2005 6.2005 6.4494 6.4494 8.1381 8.1381 8.8120 8.8120 9.2101 9.2101 9.2717 9.2717 9.7573 9.7573 12.4339 12.4339 k = 0.0000 0.0000 0.2569 ( 3340 PWs) bands (ev): -54.4282 -54.4282 -28.7148 -28.7148 -20.9722 -20.9722 -20.9558 -20.9558 -3.6567 -3.6567 -3.2040 -3.2040 4.2920 4.2920 5.5814 5.5814 6.2034 6.2034 6.4519 6.4519 8.1280 8.1280 8.8031 8.8031 9.2095 9.2095 9.2707 9.2707 9.7623 9.7623 12.4532 12.4532 k = 0.0000 0.0000 0.2692 ( 3352 PWs) bands (ev): -54.4282 -54.4282 -28.7148 -28.7148 -20.9723 -20.9723 -20.9559 -20.9559 -3.6340 -3.6340 -3.2315 -3.2315 4.3739 4.3739 5.4882 5.4882 6.2055 6.2055 6.4537 6.4537 8.1208 8.1208 8.7967 8.7967 9.2091 9.2091 9.2699 9.2699 9.7658 9.7658 12.4673 12.4673 k = 0.0000 0.0000 0.2814 ( 3352 PWs) bands (ev): -54.4282 -54.4282 -28.7148 -28.7148 -20.9723 -20.9723 -20.9559 -20.9559 -3.6187 -3.6187 -3.2498 -3.2498 4.4307 4.4307 5.4246 5.4246 6.2068 6.2068 6.4548 6.4548 8.1164 8.1164 8.7929 8.7929 9.2088 9.2088 9.2694 9.2694 9.7679 9.7679 12.4760 12.4760 k = 0.0000 0.0000 0.2936 ( 3352 PWs) bands (ev): -54.4282 -54.4282 -28.7148 -28.7148 -20.9723 -20.9723 -20.9559 -20.9559 -3.6132 -3.6132 -3.2563 -3.2563 4.4514 4.4514 5.4016 5.4016 6.2073 6.2073 6.4552 6.4552 8.1149 8.1149 8.7916 8.7916 9.2087 9.2087 9.2693 9.2693 9.7686 9.7686 12.4789 12.4789 k = 0.0000 0.0000 0.2936 ( 3352 PWs) bands (ev): -54.4282 -54.4282 -28.7148 -28.7148 -20.9723 -20.9723 -20.9559 -20.9559 -3.6132 -3.6132 -3.2563 -3.2563 4.4514 4.4514 5.4016 5.4016 6.2073 6.2073 6.4552 6.4552 8.1149 8.1149 8.7916 8.7916 9.2087 9.2087 9.2693 9.2693 9.7686 9.7686 12.4789 12.4789 k = 0.0106 0.0061 0.2936 ( 3348 PWs) bands (ev): -54.4282 -54.4282 -28.7148 -28.7148 -20.9723 -20.9723 -20.9559 -20.9559 -3.6120 -3.6120 -3.2557 -3.2557 4.4525 4.4525 5.3972 5.3972 6.2090 6.2090 6.4565 6.4565 8.1049 8.1049 8.7701 8.7701 9.2220 9.2220 9.2742 9.2742 9.7780 9.7780 12.4712 12.4712 k = 0.0213 0.0123 0.2936 ( 3338 PWs) bands (ev): -54.4282 -54.4282 -28.7148 -28.7148 -20.9723 -20.9723 -20.9561 -20.9561 -3.6084 -3.6084 -3.2537 -3.2537 4.4557 4.4557 5.3843 5.3843 6.2141 6.2141 6.4602 6.4602 8.0753 8.0753 8.7144 8.7144 9.2522 9.2522 9.2896 9.2896 9.8059 9.8059 12.4483 12.4483 k = 0.0319 0.0184 0.2936 ( 3326 PWs) bands (ev): -54.4282 -54.4282 -28.7148 -28.7148 -20.9723 -20.9723 -20.9564 -20.9564 -3.6024 -3.6024 -3.2505 -3.2505 4.4610 4.4610 5.3635 5.3635 6.2220 6.2220 6.4663 6.4663 8.0275 8.0275 8.6393 8.6393 9.2782 9.2782 9.3218 9.3218 9.8513 9.8513 12.4105 12.4105 k = 0.0426 0.0246 0.2936 ( 3326 PWs) bands (ev): -54.4282 -54.4282 -28.7149 -28.7149 -20.9723 -20.9723 -20.9569 -20.9569 -3.5940 -3.5940 -3.2459 -3.2459 4.4683 4.4683 5.3357 5.3357 6.2317 6.2317 6.4746 6.4746 7.9630 7.9630 8.5555 8.5555 9.2917 9.2917 9.3694 9.3694 9.9114 9.9114 12.3589 12.3589 k = 0.0532 0.0307 0.2936 ( 3326 PWs) bands (ev): -54.4281 -54.4281 -28.7150 -28.7150 -20.9724 -20.9724 -20.9575 -20.9575 -3.5833 -3.5833 -3.2401 -3.2401 4.4775 4.4775 5.3018 5.3018 6.2424 6.2424 6.4849 6.4849 7.8840 7.8840 8.4694 8.4694 9.2971 9.2971 9.4240 9.4240 9.9828 9.9828 12.2958 12.2958 k = 0.0638 0.0369 0.2936 ( 3332 PWs) bands (ev): -54.4281 -54.4281 -28.7152 -28.7152 -20.9725 -20.9725 -20.9583 -20.9583 -3.5702 -3.5702 -3.2330 -3.2330 4.4887 4.4887 5.2629 5.2629 6.2534 6.2534 6.4965 6.4965 7.7924 7.7924 8.3845 8.3845 9.2957 9.2957 9.4828 9.4828 10.0613 10.0613 12.2236 12.2236 k = 0.0745 0.0430 0.2936 ( 3328 PWs) bands (ev): -54.4281 -54.4281 -28.7154 -28.7154 -20.9726 -20.9726 -20.9592 -20.9592 -3.5549 -3.5549 -3.2246 -3.2246 4.5015 4.5015 5.2200 5.2200 6.2641 6.2641 6.5089 6.5089 7.6907 7.6907 8.3026 8.3026 9.2887 9.2887 9.5445 9.5445 10.1437 10.1437 12.1453 12.1453 k = 0.0851 0.0491 0.2936 ( 3336 PWs) bands (ev): -54.4281 -54.4281 -28.7157 -28.7157 -20.9729 -20.9729 -20.9602 -20.9602 -3.5373 -3.5373 -3.2150 -3.2150 4.5158 4.5158 5.1738 5.1738 6.2740 6.2740 6.5213 6.5213 7.5812 7.5812 8.2245 8.2245 9.2769 9.2769 9.6081 9.6081 10.2275 10.2275 12.0631 12.0631 k = 0.0957 0.0553 0.2936 ( 3332 PWs) bands (ev): -54.4280 -54.4280 -28.7159 -28.7159 -20.9731 -20.9731 -20.9612 -20.9612 -3.5175 -3.5175 -3.2042 -3.2042 4.5315 4.5315 5.1250 5.1250 6.2828 6.2828 6.5325 6.5325 7.4664 7.4664 8.1506 8.1506 9.2611 9.2611 9.6730 9.6730 10.3108 10.3108 11.9792 11.9792 k = 0.1064 0.0614 0.2936 ( 3320 PWs) bands (ev): -54.4280 -54.4280 -28.7160 -28.7160 -20.9734 -20.9734 -20.9622 -20.9622 -3.4955 -3.4955 -3.1922 -3.1922 4.5481 4.5481 5.0744 5.0744 6.2904 6.2904 6.5413 6.5413 7.3490 7.3490 8.0807 8.0807 9.2416 9.2416 9.7382 9.7382 10.3921 10.3921 11.8957 11.8957 k = 0.1170 0.0676 0.2936 ( 3328 PWs) bands (ev): -54.4279 -54.4279 -28.7164 -28.7164 -20.9740 -20.9740 -20.9633 -20.9633 -3.4714 -3.4714 -3.1790 -3.1790 4.5654 4.5654 5.0224 5.0224 6.2967 6.2967 6.5459 6.5459 7.2320 7.2320 8.0150 8.0150 9.2190 9.2190 9.8033 9.8033 10.4703 10.4703 11.8145 11.8145 k = 0.1277 0.0737 0.2936 ( 3328 PWs) bands (ev): -54.4279 -54.4279 -28.7167 -28.7167 -20.9746 -20.9746 -20.9643 -20.9643 -3.4453 -3.4453 -3.1646 -3.1646 4.5828 4.5828 4.9697 4.9697 6.3013 6.3013 6.5440 6.5440 7.1189 7.1189 7.9532 7.9532 9.1935 9.1935 9.8676 9.8676 10.5443 10.5443 11.7377 11.7377 k = 0.1383 0.0798 0.2936 ( 3336 PWs) bands (ev): -54.4278 -54.4278 -28.7171 -28.7171 -20.9756 -20.9756 -20.9652 -20.9652 -3.4172 -3.4172 -3.1491 -3.1491 4.5997 4.5997 4.9166 4.9166 6.3041 6.3041 6.5321 6.5321 7.0142 7.0142 7.8954 7.8954 9.1651 9.1651 9.9306 9.9306 10.6130 10.6130 11.6672 11.6672 k = 0.1489 0.0860 0.2936 ( 3330 PWs) bands (ev): -54.4278 -54.4278 -28.7174 -28.7174 -20.9767 -20.9767 -20.9660 -20.9660 -3.3873 -3.3873 -3.1324 -3.1324 4.6152 4.6152 4.8637 4.8637 6.3044 6.3044 6.5058 6.5058 6.9239 6.9239 7.8416 7.8416 9.1341 9.1341 9.9920 9.9920 10.6751 10.6751 11.6056 11.6056 k = 0.1596 0.0921 0.2936 ( 3334 PWs) bands (ev): -54.4277 -54.4277 -28.7178 -28.7178 -20.9781 -20.9781 -20.9666 -20.9666 -3.3556 -3.3556 -3.1147 -3.1147 4.6279 4.6279 4.8120 4.8120 6.3010 6.3010 6.4619 6.4619 6.8535 6.8535 7.7918 7.7918 9.1005 9.1005 10.0514 10.0514 10.7289 10.7289 11.5555 11.5555 k = 0.1702 0.0983 0.2936 ( 3338 PWs) bands (ev): -54.4277 -54.4277 -28.7182 -28.7182 -20.9797 -20.9797 -20.9670 -20.9670 -3.3224 -3.3224 -3.0958 -3.0958 4.6351 4.6351 4.7634 4.7634 6.2894 6.2894 6.4051 6.4051 6.8039 6.8039 7.7461 7.7461 9.0644 9.0644 10.1084 10.1084 10.7726 10.7726 11.5198 11.5198 k = 0.1809 0.1044 0.2936 ( 3344 PWs) bands (ev): -54.4276 -54.4276 -28.7186 -28.7186 -20.9816 -20.9816 -20.9674 -20.9674 -3.2877 -3.2877 -3.0758 -3.0758 4.6310 4.6310 4.7226 4.7226 6.2558 6.2558 6.3552 6.3552 6.7703 6.7703 7.7045 7.7045 9.0259 9.0259 10.1627 10.1627 10.8046 10.8046 11.5007 11.5007 k = 0.1915 0.1106 0.2936 ( 3340 PWs) bands (ev): -54.4275 -54.4275 -28.7190 -28.7190 -20.9836 -20.9836 -20.9676 -20.9676 -3.2517 -3.2517 -3.0546 -3.0546 4.6070 4.6070 4.6971 4.6971 6.1911 6.1911 6.3296 6.3296 6.7461 6.7461 7.6670 7.6670 8.9852 8.9852 10.2141 10.2141 10.8245 10.8245 11.4997 11.4997 k = 0.2021 0.1167 0.2936 ( 3344 PWs) bands (ev): -54.4275 -54.4275 -28.7195 -28.7195 -20.9857 -20.9857 -20.9677 -20.9677 -3.2147 -3.2147 -3.0322 -3.0322 4.5662 4.5662 4.6823 4.6823 6.1143 6.1143 6.3157 6.3157 6.7265 6.7265 7.6337 7.6337 8.9425 8.9425 10.2622 10.2622 10.8334 10.8334 11.5161 11.5161 k = 0.2128 0.1228 0.2936 ( 3348 PWs) bands (ev): -54.4274 -54.4274 -28.7199 -28.7199 -20.9879 -20.9879 -20.9678 -20.9678 -3.1769 -3.1769 -3.0085 -3.0085 4.5187 4.5187 4.6665 4.6665 6.0394 6.0394 6.3042 6.3042 6.7087 6.7087 7.6044 7.6044 8.8981 8.8981 10.3070 10.3070 10.8340 10.8340 11.5475 11.5475 k = 0.2234 0.1290 0.2936 ( 3356 PWs) bands (ev): -54.4274 -54.4274 -28.7204 -28.7204 -20.9903 -20.9903 -20.9679 -20.9679 -3.1388 -3.1388 -2.9832 -2.9832 4.4689 4.4689 4.6440 4.6440 5.9723 5.9723 6.2926 6.2926 6.6912 6.6912 7.5791 7.5791 8.8525 8.8525 10.3482 10.3482 10.8299 10.8299 11.5907 11.5907 k = 0.2340 0.1351 0.2936 ( 3358 PWs) bands (ev): -54.4273 -54.4273 -28.7209 -28.7209 -20.9926 -20.9926 -20.9680 -20.9680 -3.1008 -3.1008 -2.9562 -2.9562 4.4181 4.4181 4.6124 4.6124 5.9160 5.9160 6.2802 6.2802 6.6733 6.6733 7.5576 7.5576 8.8061 8.8061 10.3858 10.3858 10.8240 10.8240 11.6429 11.6429 k = 0.2447 0.1413 0.2936 ( 3354 PWs) bands (ev): -54.4272 -54.4272 -28.7213 -28.7213 -20.9949 -20.9949 -20.9680 -20.9680 -3.0634 -3.0634 -2.9271 -2.9271 4.3666 4.3666 4.5712 4.5712 5.8714 5.8714 6.2668 6.2668 6.6548 6.6548 7.5398 7.5398 8.7594 8.7594 10.4198 10.4198 10.8186 10.8186 11.7016 11.7016 k = 0.2553 0.1474 0.2936 ( 3354 PWs) bands (ev): -54.4271 -54.4271 -28.7217 -28.7217 -20.9973 -20.9973 -20.9680 -20.9680 -3.0271 -3.0271 -2.8956 -2.8956 4.3139 4.3139 4.5213 4.5213 5.8382 5.8382 6.2527 6.2527 6.6357 6.6357 7.5253 7.5253 8.7127 8.7127 10.4503 10.4503 10.8151 10.8151 11.7651 11.7651 k = 0.2660 0.1536 0.2936 ( 3354 PWs) bands (ev): -54.4271 -54.4271 -28.7222 -28.7222 -20.9997 -20.9997 -20.9679 -20.9679 -2.9926 -2.9926 -2.8615 -2.8615 4.2590 4.2590 4.4651 4.4651 5.8150 5.8150 6.2380 6.2380 6.6166 6.6166 7.5141 7.5141 8.6667 8.6667 10.4775 10.4775 10.8143 10.8143 11.8321 11.8321 k = 0.2766 0.1597 0.2936 ( 3342 PWs) bands (ev): -54.4270 -54.4270 -28.7225 -28.7225 -21.0021 -21.0021 -20.9678 -20.9678 -2.9601 -2.9601 -2.8246 -2.8246 4.2007 4.2007 4.4057 4.4057 5.7996 5.7996 6.2233 6.2233 6.5980 6.5980 7.5058 7.5058 8.6215 8.6215 10.5018 10.5018 10.8165 10.8165 11.9014 11.9014 k = 0.2872 0.1658 0.2936 ( 3346 PWs) bands (ev): -54.4269 -54.4269 -28.7230 -28.7230 -21.0045 -21.0045 -20.9678 -20.9678 -2.9296 -2.9296 -2.7853 -2.7853 4.1372 4.1372 4.3468 4.3468 5.7895 5.7895 6.2087 6.2087 6.5807 6.5807 7.5003 7.5003 8.5777 8.5777 10.5237 10.5237 10.8216 10.8216 11.9722 11.9722 k = 0.2979 0.1720 0.2936 ( 3350 PWs) bands (ev): -54.4269 -54.4269 -28.7234 -28.7234 -21.0069 -21.0069 -20.9677 -20.9677 -2.9011 -2.9011 -2.7440 -2.7440 4.0675 4.0675 4.2916 4.2916 5.7819 5.7819 6.1946 6.1946 6.5660 6.5660 7.4974 7.4974 8.5353 8.5353 10.5437 10.5437 10.8293 10.8293 12.0102 12.0102 k = 0.3085 0.1781 0.2936 ( 3346 PWs) bands (ev): -54.4268 -54.4268 -28.7238 -28.7238 -21.0091 -21.0091 -20.9676 -20.9676 -2.8741 -2.8741 -2.7012 -2.7012 3.9917 3.9917 4.2415 4.2415 5.7746 5.7746 6.1808 6.1808 6.5550 6.5550 7.4967 7.4967 8.4947 8.4947 10.5623 10.5623 10.8393 10.8393 12.0075 12.0075 k = 0.3191 0.1843 0.2936 ( 3334 PWs) bands (ev): -54.4267 -54.4267 -28.7241 -28.7241 -21.0113 -21.0113 -20.9675 -20.9675 -2.8487 -2.8487 -2.6574 -2.6574 3.9111 3.9111 4.1970 4.1970 5.7658 5.7658 6.1672 6.1672 6.5491 6.5491 7.4981 7.4981 8.4558 8.4558 10.5801 10.5801 10.8510 10.8510 12.0059 12.0059 k = 0.3298 0.1904 0.2936 ( 3344 PWs) bands (ev): -54.4267 -54.4267 -28.7246 -28.7246 -21.0136 -21.0136 -20.9675 -20.9675 -2.8245 -2.8245 -2.6133 -2.6133 3.8277 3.8277 4.1574 4.1574 5.7542 5.7542 6.1531 6.1531 6.5493 6.5493 7.5014 7.5014 8.4187 8.4187 10.5976 10.5976 10.8641 10.8641 12.0053 12.0053 k = 0.3404 0.1965 0.2936 ( 3344 PWs) bands (ev): -54.4266 -54.4266 -28.7250 -28.7250 -21.0157 -21.0157 -20.9674 -20.9674 -2.8015 -2.8015 -2.5693 -2.5693 3.7432 3.7432 4.1221 4.1221 5.7393 5.7393 6.1382 6.1382 6.5561 6.5561 7.5065 7.5065 8.3833 8.3833 10.6149 10.6149 10.8784 10.8784 12.0054 12.0054 k = 0.3511 0.2027 0.2936 ( 3344 PWs) bands (ev): -54.4266 -54.4266 -28.7254 -28.7254 -21.0177 -21.0177 -20.9673 -20.9673 -2.7797 -2.7797 -2.5257 -2.5257 3.6593 3.6593 4.0904 4.0904 5.7210 5.7210 6.1222 6.1222 6.5696 6.5696 7.5132 7.5132 8.3496 8.3496 10.6325 10.6325 10.8934 10.8934 12.0058 12.0058 k = 0.3617 0.2088 0.2936 ( 3348 PWs) bands (ev): -54.4265 -54.4265 -28.7257 -28.7257 -21.0196 -21.0196 -20.9673 -20.9673 -2.7590 -2.7590 -2.4830 -2.4830 3.5770 3.5770 4.0620 4.0620 5.6999 5.6999 6.1051 6.1051 6.5890 6.5890 7.5214 7.5214 8.3173 8.3173 10.6502 10.6502 10.9092 10.9092 12.0063 12.0063 k = 0.3723 0.2150 0.2936 ( 3344 PWs) bands (ev): -54.4264 -54.4264 -28.7260 -28.7260 -21.0214 -21.0214 -20.9672 -20.9672 -2.7395 -2.7395 -2.4415 -2.4415 3.4975 3.4975 4.0364 4.0364 5.6766 5.6766 6.0873 6.0873 6.6133 6.6133 7.5310 7.5310 8.2865 8.2865 10.6683 10.6683 10.9255 10.9255 12.0064 12.0064 k = 0.3830 0.2211 0.2936 ( 3342 PWs) bands (ev): -54.4264 -54.4264 -28.7263 -28.7263 -21.0231 -21.0231 -20.9671 -20.9671 -2.7212 -2.7212 -2.4017 -2.4017 3.4216 3.4216 4.0136 4.0136 5.6517 5.6517 6.0693 6.0693 6.6411 6.6411 7.5419 7.5419 8.2568 8.2568 10.6866 10.6866 10.9423 10.9423 12.0055 12.0055 k = 0.3936 0.2273 0.2936 ( 3340 PWs) bands (ev): -54.4264 -54.4264 -28.7266 -28.7266 -21.0246 -21.0246 -20.9671 -20.9671 -2.7042 -2.7042 -2.3638 -2.3638 3.3500 3.3500 3.9932 3.9932 5.6261 5.6261 6.0516 6.0516 6.6711 6.6711 7.5540 7.5540 8.2282 8.2282 10.7049 10.7049 10.9595 10.9595 12.0031 12.0031 k = 0.4043 0.2334 0.2936 ( 3348 PWs) bands (ev): -54.4263 -54.4263 -28.7269 -28.7269 -21.0261 -21.0261 -20.9670 -20.9670 -2.6885 -2.6885 -2.3282 -2.3282 3.2834 3.2834 3.9752 3.9752 5.6005 5.6005 6.0346 6.0346 6.7020 6.7020 7.5672 7.5672 8.2007 8.2007 10.7231 10.7231 10.9770 10.9770 11.9983 11.9983 k = 0.4149 0.2395 0.2936 ( 3348 PWs) bands (ev): -54.4263 -54.4263 -28.7271 -28.7271 -21.0274 -21.0274 -20.9670 -20.9670 -2.6743 -2.6743 -2.2953 -2.2953 3.2222 3.2222 3.9594 3.9594 5.5756 5.5756 6.0187 6.0187 6.7327 6.7327 7.5814 7.5814 8.1742 8.1742 10.7407 10.7407 10.9947 10.9947 11.9904 11.9904 k = 0.4255 0.2457 0.2936 ( 3350 PWs) bands (ev): -54.4262 -54.4262 -28.7274 -28.7274 -21.0286 -21.0286 -20.9669 -20.9669 -2.6615 -2.6615 -2.2654 -2.2654 3.1671 3.1671 3.9458 3.9458 5.5520 5.5520 6.0042 6.0042 6.7620 6.7620 7.5963 7.5963 8.1487 8.1487 10.7575 10.7575 11.0126 11.0126 11.9789 11.9789 k = 0.4362 0.2518 0.2936 ( 3342 PWs) bands (ev): -54.4262 -54.4262 -28.7275 -28.7275 -21.0296 -21.0296 -20.9669 -20.9669 -2.6503 -2.6503 -2.2387 -2.2387 3.1183 3.1183 3.9341 3.9341 5.5304 5.5304 5.9913 5.9913 6.7891 6.7891 7.6116 7.6116 8.1246 8.1246 10.7731 10.7731 11.0302 11.0302 11.9647 11.9647 k = 0.4468 0.2580 0.2936 ( 3334 PWs) bands (ev): -54.4262 -54.4262 -28.7276 -28.7276 -21.0304 -21.0304 -20.9668 -20.9668 -2.6407 -2.6407 -2.2156 -2.2156 3.0764 3.0764 3.9245 3.9245 5.5112 5.5112 5.9801 5.9801 6.8132 6.8132 7.6269 7.6269 8.1022 8.1022 10.7870 10.7870 11.0472 11.0472 11.9492 11.9492 k = 0.4574 0.2641 0.2936 ( 3338 PWs) bands (ev): -54.4262 -54.4262 -28.7278 -28.7278 -21.0312 -21.0312 -20.9668 -20.9668 -2.6328 -2.6328 -2.1963 -2.1963 3.0416 3.0416 3.9167 3.9167 5.4949 5.4949 5.9709 5.9709 6.8337 6.8337 7.6414 7.6414 8.0820 8.0820 10.7989 10.7989 11.0629 11.0629 11.9345 11.9345 k = 0.4681 0.2702 0.2936 ( 3334 PWs) bands (ev): -54.4261 -54.4261 -28.7278 -28.7278 -21.0317 -21.0317 -20.9668 -20.9668 -2.6266 -2.6266 -2.1810 -2.1810 3.0143 3.0143 3.9107 3.9107 5.4818 5.4818 5.9636 5.9636 6.8502 6.8502 7.6543 7.6543 8.0647 8.0647 10.8085 10.8085 11.0766 11.0766 11.9218 11.9218 k = 0.4787 0.2764 0.2936 ( 3328 PWs) bands (ev): -54.4261 -54.4261 -28.7279 -28.7279 -21.0320 -21.0320 -20.9667 -20.9667 -2.6221 -2.6221 -2.1700 -2.1700 2.9946 2.9946 3.9065 3.9065 5.4723 5.4723 5.9584 5.9584 6.8622 6.8622 7.6647 7.6647 8.0514 8.0514 10.8155 10.8155 11.0873 11.0873 11.9122 11.9122 k = 0.4894 0.2825 0.2936 ( 3328 PWs) bands (ev): -54.4261 -54.4261 -28.7279 -28.7279 -21.0323 -21.0323 -20.9667 -20.9667 -2.6194 -2.6194 -2.1633 -2.1633 2.9827 2.9827 3.9039 3.9039 5.4664 5.4664 5.9553 5.9553 6.8695 6.8695 7.6714 7.6714 8.0428 8.0428 10.8198 10.8198 11.0941 11.0941 11.9062 11.9062 k = 0.5000 0.2887 0.2936 ( 3324 PWs) bands (ev): -54.4261 -54.4261 -28.7279 -28.7279 -21.0323 -21.0323 -20.9667 -20.9667 -2.6185 -2.6185 -2.1611 -2.1611 2.9787 2.9787 3.9031 3.9031 5.4645 5.4645 5.9542 5.9542 6.8719 6.8719 7.6738 7.6738 8.0399 8.0399 10.8212 10.8212 11.0965 11.0965 11.9042 11.9042 k = 0.5000 0.2887 0.2936 ( 3324 PWs) bands (ev): -54.4261 -54.4261 -28.7279 -28.7279 -21.0323 -21.0323 -20.9667 -20.9667 -2.6185 -2.6185 -2.1611 -2.1611 2.9787 2.9787 3.9031 3.9031 5.4645 5.4645 5.9542 5.9542 6.8719 6.8719 7.6738 7.6738 8.0399 8.0399 10.8212 10.8212 11.0965 11.0965 11.9042 11.9042 k = 0.4938 0.2994 0.2936 ( 3328 PWs) bands (ev): -54.4261 -54.4261 -28.7279 -28.7279 -21.0323 -21.0323 -20.9668 -20.9668 -2.6177 -2.6177 -2.1611 -2.1611 2.9805 2.9805 3.9038 3.9038 5.4644 5.4644 5.9520 5.9520 6.8671 6.8671 7.6524 7.6524 8.0594 8.0594 10.8200 10.8200 11.0959 11.0959 11.9113 11.9113 k = 0.4877 0.3101 0.2936 ( 3332 PWs) bands (ev): -54.4261 -54.4261 -28.7280 -28.7280 -21.0323 -21.0323 -20.9669 -20.9669 -2.6155 -2.6155 -2.1613 -2.1613 2.9857 2.9857 3.9060 3.9060 5.4643 5.4643 5.9452 5.9452 6.8526 6.8526 7.5985 7.5985 8.1078 8.1078 10.8164 10.8164 11.0943 11.0943 11.9322 11.9322 k = 0.4815 0.3208 0.2936 ( 3332 PWs) bands (ev): -54.4261 -54.4261 -28.7280 -28.7280 -21.0323 -21.0323 -20.9671 -20.9671 -2.6117 -2.6117 -2.1614 -2.1614 2.9945 2.9945 3.9097 3.9097 5.4638 5.4638 5.9341 5.9341 6.8284 6.8284 7.5280 7.5280 8.1701 8.1701 10.8103 10.8103 11.0911 11.0911 11.9615 11.9615 k = 0.4753 0.3314 0.2936 ( 3344 PWs) bands (ev): -54.4261 -54.4261 -28.7281 -28.7281 -21.0323 -21.0323 -20.9674 -20.9674 -2.6064 -2.6064 -2.1617 -2.1617 3.0067 3.0067 3.9148 3.9148 5.4629 5.4629 5.9187 5.9187 6.7942 6.7942 7.4506 7.4506 8.2377 8.2377 10.8017 10.8017 11.0860 11.0860 11.9348 11.9348 k = 0.4691 0.3421 0.2936 ( 3344 PWs) bands (ev): -54.4261 -54.4261 -28.7282 -28.7282 -21.0322 -21.0322 -20.9678 -20.9678 -2.5997 -2.5997 -2.1621 -2.1621 3.0224 3.0224 3.9214 3.9214 5.4611 5.4611 5.8992 5.8992 6.7500 6.7500 7.3714 7.3714 8.3069 8.3069 10.7906 10.7906 11.0781 11.0781 11.8941 11.8941 k = 0.4630 0.3528 0.2936 ( 3344 PWs) bands (ev): -54.4261 -54.4261 -28.7282 -28.7282 -21.0320 -21.0320 -20.9682 -20.9682 -2.5915 -2.5915 -2.1626 -2.1626 3.0416 3.0416 3.9293 3.9293 5.4581 5.4581 5.8758 5.8758 6.6965 6.6965 7.2934 7.2934 8.3761 8.3761 10.7766 10.7766 11.0667 11.0667 11.8527 11.8527 k = 0.4568 0.3635 0.2936 ( 3336 PWs) bands (ev): -54.4261 -54.4261 -28.7282 -28.7282 -21.0319 -21.0319 -20.9686 -20.9686 -2.5820 -2.5820 -2.1632 -2.1632 3.0642 3.0642 3.9386 3.9386 5.4532 5.4532 5.8487 5.8487 6.6345 6.6345 7.2184 7.2184 8.4447 8.4447 10.7595 10.7595 11.0512 11.0512 11.8152 11.8152 k = 0.4506 0.3742 0.2936 ( 3344 PWs) bands (ev): -54.4261 -54.4261 -28.7283 -28.7283 -21.0317 -21.0317 -20.9692 -20.9692 -2.5712 -2.5712 -2.1640 -2.1640 3.0901 3.0901 3.9491 3.9491 5.4459 5.4459 5.8179 5.8179 6.5662 6.5662 7.1469 7.1469 8.5127 8.5127 10.7387 10.7387 11.0309 11.0309 11.7850 11.7850 k = 0.4444 0.3849 0.2936 ( 3328 PWs) bands (ev): -54.4261 -54.4261 -28.7283 -28.7283 -21.0315 -21.0315 -20.9696 -20.9696 -2.5591 -2.5591 -2.1649 -2.1649 3.1194 3.1194 3.9609 3.9609 5.4350 5.4350 5.7832 5.7832 6.4941 6.4941 7.0790 7.0790 8.5800 8.5800 10.7138 10.7138 11.0057 11.0057 11.7646 11.7646 k = 0.4383 0.3956 0.2936 ( 3324 PWs) bands (ev): -54.4260 -54.4260 -28.7283 -28.7283 -21.0313 -21.0313 -20.9702 -20.9702 -2.5458 -2.5458 -2.1661 -2.1661 3.1521 3.1521 3.9738 3.9738 5.4197 5.4197 5.7444 5.7444 6.4218 6.4218 7.0144 7.0144 8.6472 8.6472 10.6845 10.6845 10.9754 10.9754 11.7554 11.7554 k = 0.4321 0.4063 0.2936 ( 3324 PWs) bands (ev): -54.4260 -54.4260 -28.7284 -28.7284 -21.0312 -21.0312 -20.9708 -20.9708 -2.5315 -2.5315 -2.1675 -2.1675 3.1879 3.1879 3.9878 3.9878 5.3988 5.3988 5.7010 5.7010 6.3528 6.3528 6.9526 6.9526 8.7144 8.7144 10.6508 10.6508 10.9401 10.9401 11.7582 11.7582 k = 0.4259 0.4170 0.2936 ( 3334 PWs) bands (ev): -54.4260 -54.4260 -28.7286 -28.7286 -21.0310 -21.0310 -20.9716 -20.9716 -2.5162 -2.5162 -2.1692 -2.1692 3.2270 3.2270 4.0028 4.0028 5.3708 5.3708 5.6529 5.6529 6.2909 6.2909 6.8931 6.8931 8.7819 8.7819 10.6130 10.6130 10.9003 10.9003 11.7731 11.7731 k = 0.4198 0.4277 0.2936 ( 3334 PWs) bands (ev): -54.4260 -54.4260 -28.7287 -28.7287 -21.0309 -21.0309 -20.9722 -20.9722 -2.5000 -2.5000 -2.1712 -2.1712 3.2692 3.2692 4.0186 4.0186 5.3342 5.3342 5.6006 5.6006 6.2389 6.2389 6.8356 6.8356 8.8502 8.8502 10.5714 10.5714 10.8565 10.8565 11.7996 11.7996 k = 0.4136 0.4384 0.2936 ( 3334 PWs) bands (ev): -54.4260 -54.4260 -28.7287 -28.7287 -21.0307 -21.0307 -20.9729 -20.9729 -2.4830 -2.4830 -2.1735 -2.1735 3.3145 3.3145 4.0350 4.0350 5.2875 5.2875 5.5457 5.5457 6.1983 6.1983 6.7799 6.7799 8.9194 8.9194 10.5269 10.5269 10.8090 10.8090 11.8368 11.8368 k = 0.4074 0.4491 0.2936 ( 3350 PWs) bands (ev): -54.4260 -54.4260 -28.7290 -28.7290 -21.0307 -21.0307 -20.9736 -20.9736 -2.4654 -2.4654 -2.1762 -2.1762 3.3628 3.3628 4.0520 4.0520 5.2291 5.2291 5.4908 5.4908 6.1693 6.1693 6.7261 6.7261 8.9898 8.9898 10.4800 10.4800 10.7586 10.7586 11.8838 11.8838 k = 0.4012 0.4597 0.2936 ( 3354 PWs) bands (ev): -54.4260 -54.4260 -28.7291 -28.7291 -21.0306 -21.0306 -20.9743 -20.9743 -2.4473 -2.4473 -2.1794 -2.1794 3.4140 3.4140 4.0693 4.0693 5.1592 5.1592 5.4385 5.4385 6.1508 6.1508 6.6742 6.6742 9.0615 9.0615 10.4315 10.4315 10.7056 10.7056 11.9395 11.9395 k = 0.3951 0.4704 0.2936 ( 3348 PWs) bands (ev): -54.4260 -54.4260 -28.7291 -28.7291 -21.0304 -21.0304 -20.9749 -20.9749 -2.4288 -2.4288 -2.1829 -2.1829 3.4680 3.4680 4.0865 4.0865 5.0790 5.0790 5.3898 5.3898 6.1415 6.1415 6.6244 6.6244 9.1348 9.1348 10.3820 10.3820 10.6507 10.6507 12.0029 12.0029 k = 0.3889 0.4811 0.2936 ( 3340 PWs) bands (ev): -54.4259 -54.4259 -28.7292 -28.7292 -21.0303 -21.0303 -20.9754 -20.9754 -2.4102 -2.4102 -2.1870 -2.1870 3.5247 3.5247 4.1036 4.1036 4.9913 4.9913 5.3450 5.3450 6.1394 6.1394 6.5768 6.5768 9.2097 9.2097 10.3321 10.3321 10.5942 10.5942 12.0730 12.0730 k = 0.3827 0.4918 0.2936 ( 3336 PWs) bands (ev): -54.4259 -54.4259 -28.7292 -28.7292 -21.0302 -21.0302 -20.9759 -20.9759 -2.3916 -2.3916 -2.1915 -2.1915 3.5839 3.5839 4.1200 4.1200 4.8989 4.8989 5.3039 5.3039 6.1432 6.1432 6.5317 6.5317 9.2863 9.2863 10.2822 10.2822 10.5368 10.5368 12.1490 12.1490 k = 0.3765 0.5025 0.2936 ( 3348 PWs) bands (ev): -54.4259 -54.4259 -28.7294 -28.7294 -21.0302 -21.0302 -20.9765 -20.9765 -2.3732 -2.3732 -2.1966 -2.1966 3.6456 3.6456 4.1354 4.1354 4.8041 4.8041 5.2664 5.2664 6.1515 6.1515 6.4893 6.4893 9.3644 9.3644 10.2327 10.2327 10.4790 10.4790 12.2300 12.2300 k = 0.3704 0.5132 0.2936 ( 3352 PWs) bands (ev): -54.4259 -54.4259 -28.7295 -28.7295 -21.0302 -21.0302 -20.9769 -20.9769 -2.3553 -2.3553 -2.2023 -2.2023 3.7095 3.7095 4.1493 4.1493 4.7092 4.7092 5.2327 5.2327 6.1630 6.1630 6.4500 6.4500 9.4439 9.4439 10.1838 10.1838 10.4214 10.4214 12.3152 12.3152 k = 0.3642 0.5239 0.2936 ( 3348 PWs) bands (ev): -54.4259 -54.4259 -28.7295 -28.7295 -21.0302 -21.0302 -20.9773 -20.9773 -2.3380 -2.3380 -2.2084 -2.2084 3.7753 3.7753 4.1610 4.1610 4.6160 4.6160 5.2030 5.2030 6.1769 6.1769 6.4139 6.4139 9.5246 9.5246 10.1358 10.1358 10.3647 10.3647 12.4039 12.4039 k = 0.3580 0.5346 0.2936 ( 3348 PWs) bands (ev): -54.4259 -54.4259 -28.7296 -28.7296 -21.0302 -21.0302 -20.9776 -20.9776 -2.3219 -2.3219 -2.2149 -2.2149 3.8426 3.8426 4.1696 4.1696 4.5265 4.5265 5.1777 5.1777 6.1922 6.1922 6.3816 6.3816 9.6059 9.6059 10.0889 10.0889 10.3099 10.3099 12.4952 12.4952 k = 0.3519 0.5453 0.2936 ( 3352 PWs) bands (ev): -54.4259 -54.4259 -28.7296 -28.7296 -21.0302 -21.0302 -20.9779 -20.9779 -2.3072 -2.3072 -2.2216 -2.2216 3.9107 3.9107 4.1736 4.1736 4.4432 4.4432 5.1574 5.1574 6.2077 6.2077 6.3534 6.3534 9.6864 9.6864 10.0435 10.0435 10.2582 10.2582 12.5883 12.5883 k = 0.3457 0.5560 0.2936 ( 3360 PWs) bands (ev): -54.4259 -54.4259 -28.7297 -28.7297 -21.0303 -21.0303 -20.9781 -20.9781 -2.2948 -2.2948 -2.2281 -2.2281 3.9783 3.9783 4.1697 4.1697 4.3713 4.3713 5.1426 5.1426 6.2221 6.2221 6.3305 6.3305 9.7634 9.7634 10.0007 10.0007 10.2119 10.2119 12.6822 12.6822 k = 0.3395 0.5667 0.2936 ( 3368 PWs) bands (ev): -54.4259 -54.4259 -28.7298 -28.7298 -21.0303 -21.0303 -20.9782 -20.9782 -2.2859 -2.2859 -2.2332 -2.2332 4.0415 4.0415 4.1520 4.1520 4.3205 4.3205 5.1335 5.1335 6.2330 6.2330 6.3149 6.3149 9.8288 9.8288 9.9644 9.9644 10.1754 10.1754 12.7757 12.7757 k = 0.3333 0.5774 0.2936 ( 3366 PWs) bands (ev): -54.4259 -54.4259 -28.7298 -28.7298 -21.0303 -21.0303 -20.9782 -20.9782 -2.2826 -2.2826 -2.2352 -2.2352 4.0802 4.0802 4.1296 4.1296 4.3023 4.3023 5.1305 5.1305 6.2370 6.2370 6.3094 6.3094 9.8578 9.8578 9.9489 9.9489 10.1594 10.1594 12.8649 12.8649 k = 0.3333 0.5774 0.2936 ( 3366 PWs) bands (ev): -54.4259 -54.4259 -28.7298 -28.7298 -21.0303 -21.0303 -20.9782 -20.9782 -2.2826 -2.2826 -2.2352 -2.2352 4.0802 4.0802 4.1296 4.1296 4.3023 4.3023 5.1305 5.1305 6.2370 6.2370 6.3094 6.3094 9.8578 9.8578 9.9489 9.9489 10.1594 10.1594 12.8649 12.8649 k = 0.3272 0.5667 0.2936 ( 3366 PWs) bands (ev): -54.4259 -54.4259 -28.7298 -28.7298 -21.0303 -21.0303 -20.9782 -20.9782 -2.2857 -2.2857 -2.2334 -2.2334 4.0436 4.0436 4.1503 4.1503 4.3203 4.3203 5.1335 5.1335 6.2339 6.2339 6.3138 6.3138 9.8380 9.8380 9.9504 9.9504 10.1801 10.1801 12.7750 12.7750 k = 0.3210 0.5560 0.2936 ( 3362 PWs) bands (ev): -54.4259 -54.4259 -28.7298 -28.7298 -21.0302 -21.0302 -20.9781 -20.9781 -2.2938 -2.2938 -2.2296 -2.2296 3.9873 3.9873 4.1642 4.1642 4.3690 4.3690 5.1425 5.1425 6.2279 6.2279 6.3237 6.3237 9.8025 9.8025 9.9368 9.9368 10.2370 10.2370 12.6789 12.6789 k = 0.3148 0.5453 0.2936 ( 3354 PWs) bands (ev): -54.4259 -54.4259 -28.7296 -28.7296 -21.0301 -21.0301 -20.9779 -20.9779 -2.3049 -2.3049 -2.2260 -2.2260 3.9311 3.9311 4.1652 4.1652 4.4355 4.4355 5.1573 5.1573 6.2225 6.2225 6.3352 6.3352 9.7644 9.7644 9.9119 9.9119 10.3127 10.3127 12.5802 12.5802 k = 0.3086 0.5346 0.2936 ( 3350 PWs) bands (ev): -54.4259 -54.4259 -28.7296 -28.7296 -21.0300 -21.0300 -20.9777 -20.9777 -2.3180 -2.3180 -2.2238 -2.2238 3.8787 3.8787 4.1594 4.1594 4.5105 4.5105 5.1774 5.1774 6.2192 6.2192 6.3462 6.3462 9.7268 9.7268 9.8837 9.8837 10.3959 10.3959 12.4800 12.4800 k = 0.3025 0.5239 0.2936 ( 3346 PWs) bands (ev): -54.4259 -54.4259 -28.7295 -28.7295 -21.0298 -21.0298 -20.9774 -20.9774 -2.3325 -2.3325 -2.2236 -2.2236 3.8315 3.8315 4.1504 4.1504 4.5897 4.5897 5.2026 5.2026 6.2188 6.2188 6.3558 6.3558 9.6910 9.6910 9.8555 9.8555 10.4817 10.4817 12.3796 12.3796 k = 0.2963 0.5132 0.2936 ( 3346 PWs) bands (ev): -54.4259 -54.4259 -28.7294 -28.7294 -21.0295 -21.0295 -20.9772 -20.9772 -2.3483 -2.3483 -2.2259 -2.2259 3.7905 3.7905 4.1397 4.1397 4.6711 4.6711 5.2323 5.2323 6.2214 6.2214 6.3634 6.3634 9.6577 9.6577 9.8289 9.8289 10.5673 10.5673 12.2802 12.2802 k = 0.2901 0.5025 0.2936 ( 3338 PWs) bands (ev): -54.4259 -54.4259 -28.7292 -28.7292 -21.0292 -21.0292 -20.9768 -20.9768 -2.3652 -2.3652 -2.2308 -2.2308 3.7560 3.7560 4.1283 4.1283 4.7539 4.7539 5.2662 5.2662 6.2270 6.2270 6.3687 6.3687 9.6274 9.6274 9.8043 9.8043 10.6505 10.6505 12.1832 12.1832 k = 0.2840 0.4918 0.2936 ( 3338 PWs) bands (ev): -54.4259 -54.4259 -28.7291 -28.7291 -21.0288 -21.0288 -20.9765 -20.9765 -2.3832 -2.3832 -2.2385 -2.2385 3.7284 3.7284 4.1170 4.1170 4.8374 4.8374 5.3038 5.3038 6.2354 6.2354 6.3715 6.3715 9.6004 9.6004 9.7821 9.7821 10.7295 10.7295 12.0902 12.0902 k = 0.2778 0.4811 0.2936 ( 3340 PWs) bands (ev): -54.4260 -54.4260 -28.7289 -28.7289 -21.0284 -21.0284 -20.9761 -20.9761 -2.4022 -2.4022 -2.2492 -2.2492 3.7079 3.7079 4.1064 4.1064 4.9209 4.9209 5.3449 5.3449 6.2461 6.2461 6.3721 6.3721 9.5770 9.5770 9.7623 9.7623 10.8020 10.8020 12.0033 12.0033 k = 0.2716 0.4704 0.2936 ( 3344 PWs) bands (ev): -54.4260 -54.4260 -28.7288 -28.7288 -21.0278 -21.0278 -20.9758 -20.9758 -2.4221 -2.4221 -2.2628 -2.2628 3.6945 3.6945 4.0968 4.0968 5.0042 5.0042 5.3892 5.3892 6.2583 6.2583 6.3711 6.3711 9.5571 9.5571 9.7450 9.7450 10.8656 10.8656 11.9247 11.9247 k = 0.2654 0.4597 0.2936 ( 3348 PWs) bands (ev): -54.4260 -54.4260 -28.7286 -28.7286 -21.0272 -21.0272 -20.9754 -20.9754 -2.4429 -2.4429 -2.2795 -2.2795 3.6883 3.6883 4.0887 4.0887 5.0868 5.0868 5.4364 5.4364 6.2703 6.2703 6.3701 6.3701 9.5408 9.5408 9.7303 9.7303 10.9172 10.9172 11.8571 11.8571 k = 0.2593 0.4491 0.2936 ( 3342 PWs) bands (ev): -54.4261 -54.4261 -28.7284 -28.7284 -21.0264 -21.0264 -20.9750 -20.9750 -2.4645 -2.4645 -2.2991 -2.2991 3.6893 3.6893 4.0823 4.0823 5.1682 5.1682 5.4863 5.4863 6.2788 6.2788 6.3722 6.3722 9.5278 9.5278 9.7182 9.7182 10.9540 10.9540 11.8032 11.8032 k = 0.2531 0.4384 0.2936 ( 3342 PWs) bands (ev): -54.4261 -54.4261 -28.7281 -28.7281 -21.0255 -21.0255 -20.9746 -20.9746 -2.4870 -2.4870 -2.3217 -2.3217 3.6974 3.6974 4.0779 4.0779 5.2482 5.2482 5.5387 5.5387 6.2801 6.2801 6.3812 6.3812 9.5180 9.5180 9.7087 9.7087 10.9736 10.9736 11.7650 11.7650 k = 0.2469 0.4277 0.2936 ( 3342 PWs) bands (ev): -54.4261 -54.4261 -28.7279 -28.7279 -21.0246 -21.0246 -20.9742 -20.9742 -2.5102 -2.5102 -2.3471 -2.3471 3.7124 3.7124 4.0758 4.0758 5.3263 5.3263 5.5933 5.5933 6.2729 6.2729 6.3985 6.3985 9.5108 9.5108 9.7017 9.7017 10.9759 10.9759 11.7424 11.7424 k = 0.2407 0.4170 0.2936 ( 3350 PWs) bands (ev): -54.4262 -54.4262 -28.7277 -28.7277 -21.0235 -21.0235 -20.9738 -20.9738 -2.5341 -2.5341 -2.3751 -2.3751 3.7342 3.7342 4.0761 4.0761 5.4022 5.4022 5.6497 5.6497 6.2591 6.2591 6.4223 6.4223 9.5059 9.5059 9.6973 9.6973 10.9633 10.9633 11.7330 11.7330 k = 0.2346 0.4063 0.2936 ( 3346 PWs) bands (ev): -54.4262 -54.4262 -28.7273 -28.7273 -21.0223 -21.0223 -20.9734 -20.9734 -2.5586 -2.5586 -2.4057 -2.4057 3.7624 3.7624 4.0790 4.0790 5.4756 5.4756 5.7074 5.7074 6.2414 6.2414 6.4506 6.4506 9.5029 9.5029 9.6951 9.6951 10.9402 10.9402 11.7325 11.7325 k = 0.2284 0.3956 0.2936 ( 3348 PWs) bands (ev): -54.4263 -54.4263 -28.7270 -28.7270 -21.0210 -21.0210 -20.9730 -20.9730 -2.5837 -2.5837 -2.4387 -2.4387 3.7966 3.7966 4.0847 4.0847 5.5463 5.5463 5.7654 5.7654 6.2219 6.2219 6.4819 6.4819 9.5012 9.5012 9.6948 9.6948 10.9117 10.9117 11.7362 11.7362 k = 0.2222 0.3849 0.2936 ( 3352 PWs) bands (ev): -54.4263 -54.4263 -28.7267 -28.7267 -21.0196 -21.0196 -20.9727 -20.9727 -2.6093 -2.6093 -2.4737 -2.4737 3.8366 3.8366 4.0932 4.0932 5.6139 5.6139 5.8228 5.8228 6.2027 6.2027 6.5154 6.5154 9.5006 9.5006 9.6959 9.6959 10.8824 10.8824 11.7401 11.7401 k = 0.2160 0.3742 0.2936 ( 3346 PWs) bands (ev): -54.4264 -54.4264 -28.7263 -28.7263 -21.0181 -21.0181 -20.9723 -20.9723 -2.6355 -2.6355 -2.5107 -2.5107 3.8816 3.8816 4.1047 4.1047 5.6777 5.6777 5.8777 5.8777 6.1865 6.1865 6.5505 6.5505 9.5007 9.5007 9.6980 9.6980 10.8560 10.8560 11.7415 11.7415 k = 0.2099 0.3635 0.2936 ( 3342 PWs) bands (ev): -54.4265 -54.4265 -28.7260 -28.7260 -21.0165 -21.0165 -20.9720 -20.9720 -2.6621 -2.6621 -2.5493 -2.5493 3.9310 3.9310 4.1197 4.1197 5.7363 5.7363 5.9276 5.9276 6.1776 6.1776 6.5867 6.5867 9.5011 9.5011 9.7007 9.7007 10.8354 10.8354 11.7386 11.7386 k = 0.2037 0.3528 0.2936 ( 3346 PWs) bands (ev): -54.4265 -54.4265 -28.7256 -28.7256 -21.0148 -21.0148 -20.9717 -20.9717 -2.6891 -2.6891 -2.5893 -2.5893 3.9837 3.9837 4.1384 4.1384 5.7870 5.7870 5.9702 5.9702 6.1815 6.1815 6.6236 6.6236 9.5015 9.5015 9.7035 9.7035 10.8224 10.8224 11.7306 11.7306 k = 0.1975 0.3421 0.2936 ( 3342 PWs) bands (ev): -54.4266 -54.4266 -28.7252 -28.7252 -21.0129 -21.0129 -20.9714 -20.9714 -2.7167 -2.7167 -2.6303 -2.6303 4.0381 4.0381 4.1620 4.1620 5.8251 5.8251 6.0061 6.0061 6.2023 6.2023 6.6609 6.6609 9.5014 9.5014 9.7066 9.7066 10.8185 10.8185 11.7173 11.7173 k = 0.1914 0.3314 0.2936 ( 3350 PWs) bands (ev): -54.4266 -54.4266 -28.7248 -28.7248 -21.0111 -21.0111 -20.9711 -20.9711 -2.7448 -2.7448 -2.6718 -2.6718 4.0916 4.0916 4.1923 4.1923 5.8462 5.8462 6.0419 6.0419 6.2386 6.2386 6.6984 6.6984 9.5005 9.5005 9.7101 9.7101 10.8241 10.8241 11.6989 11.6989 k = 0.1852 0.3208 0.2936 ( 3350 PWs) bands (ev): -54.4267 -54.4267 -28.7244 -28.7244 -21.0091 -21.0091 -20.9709 -20.9709 -2.7739 -2.7739 -2.7133 -2.7133 4.1404 4.1404 4.2321 4.2321 5.8509 5.8509 6.0825 6.0825 6.2850 6.2850 6.7357 6.7357 9.4982 9.4982 9.7147 9.7147 10.8392 10.8392 11.6759 11.6759 k = 0.1790 0.3101 0.2936 ( 3346 PWs) bands (ev): -54.4268 -54.4268 -28.7240 -28.7240 -21.0070 -21.0070 -20.9706 -20.9706 -2.8046 -2.8046 -2.7537 -2.7537 4.1826 4.1826 4.2823 4.2823 5.8456 5.8456 6.1269 6.1269 6.3368 6.3368 6.7729 6.7729 9.4943 9.4943 9.7211 9.7211 10.8634 10.8634 11.6491 11.6491 k = 0.1728 0.2994 0.2936 ( 3346 PWs) bands (ev): -54.4268 -54.4268 -28.7235 -28.7235 -21.0049 -21.0049 -20.9704 -20.9704 -2.8380 -2.8380 -2.7917 -2.7917 4.2202 4.2202 4.3395 4.3395 5.8365 5.8365 6.1722 6.1722 6.3915 6.3915 6.8099 6.8099 9.4887 9.4887 9.7296 9.7296 10.8954 10.8954 11.6194 11.6194 k = 0.1667 0.2887 0.2936 ( 3354 PWs) bands (ev): -54.4269 -54.4269 -28.7232 -28.7232 -21.0029 -21.0029 -20.9702 -20.9702 -2.8751 -2.8751 -2.8260 -2.8260 4.2565 4.2565 4.3991 4.3991 5.8280 5.8280 6.2159 6.2159 6.4475 6.4475 6.8472 6.8472 9.4813 9.4813 9.7406 9.7406 10.9339 10.9339 11.5883 11.5883 k = 0.1605 0.2780 0.2936 ( 3346 PWs) bands (ev): -54.4270 -54.4270 -28.7227 -28.7227 -21.0006 -21.0006 -20.9699 -20.9699 -2.9153 -2.9153 -2.8569 -2.8569 4.2931 4.2931 4.4578 4.4578 5.8236 5.8236 6.2568 6.2568 6.5036 6.5036 6.8852 6.8852 9.4728 9.4728 9.7539 9.7539 10.9767 10.9767 11.5573 11.5573 k = 0.1543 0.2673 0.2936 ( 3346 PWs) bands (ev): -54.4271 -54.4271 -28.7222 -28.7222 -20.9984 -20.9984 -20.9697 -20.9697 -2.9573 -2.9573 -2.8855 -2.8855 4.3310 4.3310 4.5127 4.5127 5.8255 5.8255 6.2939 6.2939 6.5586 6.5586 6.9248 6.9248 9.4635 9.4635 9.7690 9.7690 11.0207 11.0207 11.5292 11.5292 k = 0.1481 0.2566 0.2936 ( 3346 PWs) bands (ev): -54.4271 -54.4271 -28.7218 -28.7218 -20.9962 -20.9962 -20.9695 -20.9695 -3.0001 -3.0001 -2.9125 -2.9125 4.3703 4.3703 4.5620 4.5620 5.8359 5.8359 6.3272 6.3272 6.6111 6.6111 6.9672 6.9672 9.4540 9.4540 9.7851 9.7851 11.0614 11.0614 11.5079 11.5079 k = 0.1420 0.2459 0.2936 ( 3348 PWs) bands (ev): -54.4272 -54.4272 -28.7213 -28.7213 -20.9939 -20.9939 -20.9694 -20.9694 -3.0428 -3.0428 -2.9383 -2.9383 4.4113 4.4113 4.6038 4.6038 5.8560 5.8560 6.3567 6.3567 6.6596 6.6596 7.0139 7.0139 9.4448 9.4448 9.8013 9.8013 11.0922 11.0922 11.4993 11.4993 k = 0.1358 0.2352 0.2936 ( 3356 PWs) bands (ev): -54.4273 -54.4273 -28.7209 -28.7209 -20.9917 -20.9917 -20.9692 -20.9692 -3.0852 -3.0852 -2.9633 -2.9633 4.4537 4.4537 4.6372 4.6372 5.8866 5.8866 6.3827 6.3827 6.7029 6.7029 7.0659 7.0659 9.4361 9.4361 9.8165 9.8165 11.1059 11.1059 11.5095 11.5095 k = 0.1296 0.2245 0.2936 ( 3348 PWs) bands (ev): -54.4273 -54.4273 -28.7204 -28.7204 -20.9895 -20.9895 -20.9690 -20.9690 -3.1270 -3.1270 -2.9874 -2.9874 4.4974 4.4974 4.6618 4.6618 5.9272 5.9272 6.4059 6.4059 6.7406 6.7406 7.1239 7.1239 9.4281 9.4281 9.8294 9.8294 11.0990 11.0990 11.5400 11.5400 k = 0.1235 0.2138 0.2936 ( 3344 PWs) bands (ev): -54.4274 -54.4274 -28.7200 -28.7200 -20.9873 -20.9873 -20.9687 -20.9687 -3.1678 -3.1678 -3.0107 -3.0107 4.5416 4.5416 4.6785 4.6785 5.9763 5.9763 6.4268 6.4268 6.7733 6.7733 7.1880 7.1880 9.4211 9.4211 9.8389 9.8389 11.0739 11.0739 11.5807 11.5807 k = 0.1173 0.2031 0.2936 ( 3336 PWs) bands (ev): -54.4275 -54.4275 -28.7195 -28.7195 -20.9851 -20.9851 -20.9685 -20.9685 -3.2075 -3.2075 -3.0331 -3.0331 4.5850 4.5850 4.6894 4.6894 6.0313 6.0313 6.4465 6.4465 6.8025 6.8025 7.2576 7.2576 9.4150 9.4150 9.8437 9.8437 11.0353 11.0353 11.5969 11.5969 k = 0.1111 0.1925 0.2936 ( 3332 PWs) bands (ev): -54.4275 -54.4275 -28.7190 -28.7190 -20.9831 -20.9831 -20.9682 -20.9682 -3.2460 -3.2460 -3.0547 -3.0547 4.6223 4.6223 4.7005 4.7005 6.0884 6.0884 6.4660 6.4660 6.8309 6.8309 7.3318 7.3318 9.4097 9.4097 9.8428 9.8428 10.9870 10.9870 11.5958 11.5958 k = 0.1049 0.1818 0.2936 ( 3332 PWs) bands (ev): -54.4276 -54.4276 -28.7186 -28.7186 -20.9812 -20.9812 -20.9678 -20.9678 -3.2830 -3.2830 -3.0754 -3.0754 4.6422 4.6422 4.7248 4.7248 6.1431 6.1431 6.4859 6.4859 6.8616 6.8616 7.4096 7.4096 9.4052 9.4052 9.8355 9.8355 10.9314 10.9314 11.6013 11.6013 k = 0.0988 0.1711 0.2936 ( 3328 PWs) bands (ev): -54.4276 -54.4276 -28.7182 -28.7182 -20.9794 -20.9794 -20.9674 -20.9674 -3.3186 -3.3186 -3.0951 -3.0951 4.6423 4.6423 4.7654 4.7654 6.1909 6.1909 6.5064 6.5064 6.8990 6.8990 7.4904 7.4904 9.4013 9.4013 9.8216 9.8216 10.8699 10.8699 11.6177 11.6177 k = 0.0926 0.1604 0.2936 ( 3328 PWs) bands (ev): -54.4277 -54.4277 -28.7178 -28.7178 -20.9779 -20.9779 -20.9669 -20.9669 -3.3525 -3.3525 -3.1138 -3.1138 4.6327 4.6327 4.8133 4.8133 6.2285 6.2285 6.5257 6.5257 6.9472 6.9472 7.5735 7.5735 9.3979 9.3979 9.8010 9.8010 10.8035 10.8035 11.6455 11.6455 k = 0.0864 0.1497 0.2936 ( 3328 PWs) bands (ev): -54.4278 -54.4278 -28.7174 -28.7174 -20.9766 -20.9766 -20.9662 -20.9662 -3.3847 -3.3847 -3.1316 -3.1316 4.6186 4.6186 4.8641 4.8641 6.2552 6.2552 6.5414 6.5414 7.0093 7.0093 7.6584 7.6584 9.3948 9.3948 9.7741 9.7741 10.7326 10.7326 11.6842 11.6842 k = 0.0802 0.1390 0.2936 ( 3332 PWs) bands (ev): -54.4278 -54.4278 -28.7171 -28.7171 -20.9755 -20.9755 -20.9654 -20.9654 -3.4151 -3.4151 -3.1482 -3.1482 4.6022 4.6022 4.9162 4.9162 6.2721 6.2721 6.5512 6.5512 7.0858 7.0858 7.7446 7.7446 9.3918 9.3918 9.7417 9.7417 10.6578 10.6578 11.7329 11.7329 k = 0.0741 0.1283 0.2936 ( 3336 PWs) bands (ev): -54.4279 -54.4279 -28.7168 -28.7168 -20.9746 -20.9746 -20.9645 -20.9645 -3.4435 -3.4435 -3.1638 -3.1638 4.5846 4.5846 4.9687 4.9687 6.2813 6.2813 6.5545 6.5545 7.1749 7.1749 7.8319 7.8319 9.3886 9.3886 9.7045 9.7045 10.5794 10.5794 11.7902 11.7902 k = 0.0679 0.1176 0.2936 ( 3342 PWs) bands (ev): -54.4279 -54.4279 -28.7165 -28.7165 -20.9740 -20.9740 -20.9635 -20.9635 -3.4699 -3.4699 -3.1783 -3.1783 4.5668 4.5668 5.0211 5.0211 6.2846 6.2846 6.5520 6.5520 7.2733 7.2733 7.9201 7.9201 9.3851 9.3851 9.6636 9.6636 10.4978 10.4978 11.8547 11.8547 k = 0.0617 0.1069 0.2936 ( 3338 PWs) bands (ev): -54.4280 -54.4280 -28.7162 -28.7162 -20.9735 -20.9735 -20.9624 -20.9624 -3.4943 -3.4943 -3.1916 -3.1916 4.5492 4.5492 5.0728 5.0728 6.2835 6.2835 6.5450 6.5450 7.3776 7.3776 8.0090 8.0090 9.3808 9.3808 9.6199 9.6199 10.4135 10.4135 11.9249 11.9249 k = 0.0556 0.0962 0.2936 ( 3326 PWs) bands (ev): -54.4280 -54.4280 -28.7158 -28.7158 -20.9731 -20.9731 -20.9612 -20.9612 -3.5165 -3.5165 -3.2037 -3.2037 4.5323 4.5323 5.1234 5.1234 6.2791 6.2791 6.5348 6.5348 7.4847 7.4847 8.0985 8.0985 9.3756 9.3756 9.5743 9.5743 10.3272 10.3272 11.9990 11.9990 k = 0.0494 0.0855 0.2936 ( 3324 PWs) bands (ev): -54.4280 -54.4280 -28.7156 -28.7156 -20.9728 -20.9728 -20.9602 -20.9602 -3.5365 -3.5365 -3.2146 -3.2146 4.5165 4.5165 5.1722 5.1722 6.2722 6.2722 6.5228 6.5228 7.5917 7.5917 8.1887 8.1887 9.3687 9.3687 9.5278 9.5278 10.2397 10.2397 12.0754 12.0754 k = 0.0432 0.0748 0.2936 ( 3328 PWs) bands (ev): -54.4281 -54.4281 -28.7154 -28.7154 -20.9726 -20.9726 -20.9592 -20.9592 -3.5543 -3.5543 -3.2243 -3.2243 4.5020 4.5020 5.2186 5.2186 6.2634 6.2634 6.5099 6.5099 7.6957 7.6957 8.2795 8.2795 9.3597 9.3597 9.4815 9.4815 10.1524 10.1524 12.1519 12.1519 k = 0.0370 0.0642 0.2936 ( 3324 PWs) bands (ev): -54.4281 -54.4281 -28.7152 -28.7152 -20.9725 -20.9725 -20.9583 -20.9583 -3.5698 -3.5698 -3.2328 -3.2328 4.4890 4.4890 5.2618 5.2618 6.2533 6.2533 6.4971 6.4971 7.7939 7.7939 8.3707 8.3707 9.3478 9.3478 9.4360 9.4360 10.0671 10.0671 12.2264 12.2264 k = 0.0309 0.0535 0.2936 ( 3322 PWs) bands (ev): -54.4281 -54.4281 -28.7150 -28.7150 -20.9724 -20.9724 -20.9575 -20.9575 -3.5830 -3.5830 -3.2399 -3.2399 4.4778 4.4778 5.3009 5.3009 6.2425 6.2425 6.4852 6.4852 7.8837 7.8837 8.4619 8.4619 9.3322 9.3322 9.3923 9.3923 9.9863 9.9863 12.2963 12.2963 k = 0.0247 0.0428 0.2936 ( 3326 PWs) bands (ev): -54.4281 -54.4281 -28.7149 -28.7149 -20.9723 -20.9723 -20.9569 -20.9569 -3.5938 -3.5938 -3.2458 -3.2458 4.4684 4.4684 5.3351 5.3351 6.2318 6.2318 6.4749 6.4749 7.9622 7.9622 8.5518 8.5518 9.3122 9.3122 9.3510 9.3510 9.9134 9.9134 12.3585 12.3585 k = 0.0185 0.0321 0.2936 ( 3330 PWs) bands (ev): -54.4282 -54.4282 -28.7148 -28.7148 -20.9723 -20.9723 -20.9564 -20.9564 -3.6023 -3.6023 -3.2504 -3.2504 4.4611 4.4611 5.3632 5.3632 6.2221 6.2221 6.4664 6.4664 8.0267 8.0267 8.6375 8.6375 9.2865 9.2865 9.3146 9.3146 9.8522 9.8522 12.4100 12.4100 k = 0.0123 0.0214 0.2936 ( 3342 PWs) bands (ev): -54.4282 -54.4282 -28.7148 -28.7148 -20.9723 -20.9723 -20.9561 -20.9561 -3.6083 -3.6083 -3.2537 -3.2537 4.4557 4.4557 5.3842 5.3842 6.2142 6.2142 6.4603 6.4603 8.0750 8.0750 8.7136 8.7136 9.2535 9.2535 9.2889 9.2889 9.8063 9.8063 12.4480 12.4480 k = 0.0062 0.0107 0.2936 ( 3348 PWs) bands (ev): -54.4282 -54.4282 -28.7148 -28.7148 -20.9723 -20.9723 -20.9559 -20.9559 -3.6120 -3.6120 -3.2557 -3.2557 4.4525 4.4525 5.3972 5.3972 6.2091 6.2091 6.4565 6.4565 8.1048 8.1048 8.7699 8.7699 9.2221 9.2221 9.2742 9.2742 9.7781 9.7781 12.4711 12.4711 k = 0.0000 0.0000 0.2936 ( 3352 PWs) bands (ev): -54.4282 -54.4282 -28.7148 -28.7148 -20.9723 -20.9723 -20.9559 -20.9559 -3.6132 -3.6132 -3.2563 -3.2563 4.4514 4.4514 5.4016 5.4016 6.2073 6.2073 6.4552 6.4552 8.1149 8.1149 8.7916 8.7916 9.2087 9.2087 9.2693 9.2693 9.7686 9.7686 12.4789 12.4789 k = 0.5000 0.2887 0.2936 ( 3324 PWs) bands (ev): -54.4261 -54.4261 -28.7279 -28.7279 -21.0323 -21.0323 -20.9667 -20.9667 -2.6185 -2.6185 -2.1611 -2.1611 2.9787 2.9787 3.9031 3.9031 5.4645 5.4645 5.9542 5.9542 6.8719 6.8719 7.6738 7.6738 8.0399 8.0399 10.8212 10.8212 11.0965 11.0965 11.9042 11.9042 k = 0.5000 0.2887 0.2814 ( 3320 PWs) bands (ev): -54.4261 -54.4261 -28.7278 -28.7278 -21.0323 -21.0323 -20.9667 -20.9667 -2.6181 -2.6181 -2.1617 -2.1617 2.9792 2.9792 3.9050 3.9050 5.4643 5.4643 5.9549 5.9549 6.8671 6.8671 7.6680 7.6680 8.0447 8.0447 10.8212 10.8212 11.0963 11.0963 11.8727 11.8727 k = 0.5000 0.2887 0.2692 ( 3324 PWs) bands (ev): -54.4261 -54.4261 -28.7279 -28.7279 -21.0323 -21.0323 -20.9667 -20.9667 -2.6169 -2.6169 -2.1635 -2.1635 2.9807 2.9807 3.9108 3.9108 5.4636 5.4636 5.9568 5.9568 6.8526 6.8526 7.6517 7.6517 8.0581 8.0581 10.8210 10.8210 11.0958 11.0958 11.8158 11.8158 k = 0.5000 0.2887 0.2569 ( 3326 PWs) bands (ev): -54.4261 -54.4261 -28.7279 -28.7279 -21.0323 -21.0323 -20.9667 -20.9667 -2.6149 -2.6149 -2.1665 -2.1665 2.9831 2.9831 3.9204 3.9204 5.4625 5.4625 5.9601 5.9601 6.8287 6.8287 7.6270 7.6270 8.0778 8.0778 10.8207 10.8207 11.0950 11.0950 11.7570 11.7570 k = 0.5000 0.2887 0.2447 ( 3326 PWs) bands (ev): -54.4261 -54.4261 -28.7279 -28.7279 -21.0323 -21.0323 -20.9667 -20.9667 -2.6121 -2.6121 -2.1706 -2.1706 2.9863 2.9863 3.9339 3.9339 5.4610 5.4610 5.9647 5.9647 6.7960 6.7960 7.5964 7.5964 8.1013 8.1013 10.8202 10.8202 11.0940 11.0940 11.7019 11.7019 k = 0.5000 0.2887 0.2325 ( 3340 PWs) bands (ev): -54.4261 -54.4261 -28.7280 -28.7280 -21.0324 -21.0324 -20.9668 -20.9668 -2.6085 -2.6085 -2.1759 -2.1759 2.9904 2.9904 3.9512 3.9512 5.4590 5.4590 5.9706 5.9706 6.7548 6.7548 7.5619 7.5619 8.1263 8.1263 10.8195 10.8195 11.0927 11.0927 11.6524 11.6524 k = 0.5000 0.2887 0.2202 ( 3344 PWs) bands (ev): -54.4261 -54.4261 -28.7280 -28.7280 -21.0324 -21.0324 -20.9668 -20.9668 -2.6041 -2.6041 -2.1823 -2.1823 2.9951 2.9951 3.9723 3.9723 5.4566 5.4566 5.9780 5.9780 6.7059 6.7059 7.5247 7.5247 8.1514 8.1514 10.8185 10.8185 11.0912 11.0912 11.6094 11.6094 k = 0.5000 0.2887 0.2080 ( 3332 PWs) bands (ev): -54.4261 -54.4261 -28.7279 -28.7279 -21.0324 -21.0324 -20.9667 -20.9667 -2.5990 -2.5990 -2.1897 -2.1897 3.0004 3.0004 3.9973 3.9973 5.4538 5.4538 5.9866 5.9866 6.6502 6.6502 7.4858 7.4858 8.1756 8.1756 10.8173 10.8173 11.0897 11.0897 11.5733 11.5733 k = 0.5000 0.2887 0.1958 ( 3340 PWs) bands (ev): -54.4261 -54.4261 -28.7280 -28.7280 -21.0324 -21.0324 -20.9668 -20.9668 -2.5931 -2.5931 -2.1981 -2.1981 3.0061 3.0061 4.0261 4.0261 5.4506 5.4506 5.9966 5.9966 6.5883 6.5883 7.4457 7.4457 8.1981 8.1981 10.8157 10.8157 11.0883 11.0883 11.5441 11.5441 k = 0.5000 0.2887 0.1835 ( 3338 PWs) bands (ev): -54.4261 -54.4261 -28.7280 -28.7280 -21.0324 -21.0324 -20.9668 -20.9668 -2.5865 -2.5865 -2.2074 -2.2074 3.0121 3.0121 4.0586 4.0586 5.4470 5.4470 6.0078 6.0078 6.5213 6.5213 7.4050 7.4050 8.2184 8.2184 10.8139 10.8139 11.0871 11.0871 11.5218 11.5218 k = 0.5000 0.2887 0.1713 ( 3340 PWs) bands (ev): -54.4261 -54.4261 -28.7280 -28.7280 -21.0324 -21.0324 -20.9668 -20.9668 -2.5792 -2.5792 -2.2176 -2.2176 3.0184 3.0184 4.0948 4.0948 5.4432 5.4432 6.0201 6.0201 6.4501 6.4501 7.3638 7.3638 8.2365 8.2365 10.8119 10.8119 11.0863 11.0863 11.5059 11.5059 k = 0.5000 0.2887 0.1591 ( 3340 PWs) bands (ev): -54.4261 -54.4261 -28.7280 -28.7280 -21.0324 -21.0324 -20.9668 -20.9668 -2.5711 -2.5711 -2.2286 -2.2286 3.0247 3.0247 4.1344 4.1344 5.4392 5.4392 6.0333 6.0333 6.3756 6.3756 7.3225 7.3225 8.2520 8.2520 10.8096 10.8096 11.0859 11.0859 11.4960 11.4960 k = 0.5000 0.2887 0.1468 ( 3336 PWs) bands (ev): -54.4261 -54.4261 -28.7280 -28.7280 -21.0324 -21.0324 -20.9668 -20.9668 -2.5624 -2.5624 -2.2403 -2.2403 3.0309 3.0309 4.1774 4.1774 5.4350 5.4350 6.0466 6.0466 6.2992 6.2992 7.2814 7.2814 8.2652 8.2652 10.8072 10.8072 11.0860 11.0860 11.4916 11.4916 k = 0.5000 0.2887 0.1346 ( 3342 PWs) bands (ev): -54.4261 -54.4261 -28.7280 -28.7280 -21.0324 -21.0324 -20.9668 -20.9668 -2.5530 -2.5530 -2.2526 -2.2526 3.0370 3.0370 4.2235 4.2235 5.4308 5.4308 6.0582 6.0582 6.2234 6.2234 7.2407 7.2407 8.2760 8.2760 10.8048 10.8048 11.0865 11.0865 11.4920 11.4920 k = 0.5000 0.2887 0.1224 ( 3350 PWs) bands (ev): -54.4261 -54.4261 -28.7281 -28.7281 -21.0325 -21.0325 -20.9668 -20.9668 -2.5430 -2.5430 -2.2655 -2.2655 3.0429 3.0429 4.2723 4.2723 5.4267 5.4267 6.0597 6.0597 6.1573 6.1573 7.2009 7.2009 8.2847 8.2847 10.8025 10.8025 11.0874 11.0874 11.4966 11.4966 k = 0.5000 0.2887 0.1101 ( 3358 PWs) bands (ev): -54.4261 -54.4261 -28.7281 -28.7281 -21.0326 -21.0326 -20.9668 -20.9668 -2.5324 -2.5324 -2.2789 -2.2789 3.0484 3.0484 4.3234 4.3234 5.4229 5.4229 6.0222 6.0222 6.1302 6.1302 7.1622 7.1622 8.2914 8.2914 10.8003 10.8003 11.0885 11.0885 11.5046 11.5046 k = 0.5000 0.2887 0.0979 ( 3350 PWs) bands (ev): -54.4261 -54.4261 -28.7281 -28.7281 -21.0325 -21.0325 -20.9668 -20.9668 -2.5213 -2.5213 -2.2927 -2.2927 3.0535 3.0535 4.3763 4.3763 5.4194 5.4194 5.9521 5.9521 6.1364 6.1364 7.1252 7.1252 8.2965 8.2965 10.7983 10.7983 11.0898 11.0898 11.5152 11.5152 k = 0.5000 0.2887 0.0856 ( 3348 PWs) bands (ev): -54.4261 -54.4261 -28.7281 -28.7281 -21.0325 -21.0325 -20.9668 -20.9668 -2.5096 -2.5096 -2.3068 -2.3068 3.0581 3.0581 4.4303 4.4303 5.4165 5.4165 5.8753 5.8753 6.1503 6.1503 7.0902 7.0902 8.3002 8.3002 10.7965 10.7965 11.0912 11.0912 11.5276 11.5276 k = 0.5000 0.2887 0.0734 ( 3356 PWs) bands (ev): -54.4261 -54.4261 -28.7281 -28.7281 -21.0326 -21.0326 -20.9668 -20.9668 -2.4975 -2.4975 -2.3210 -2.3210 3.0622 3.0622 4.4842 4.4842 5.4145 5.4145 5.7988 5.7988 6.1659 6.1659 7.0579 7.0579 8.3028 8.3028 10.7950 10.7950 11.0925 11.0925 11.5408 11.5408 k = 0.5000 0.2887 0.0612 ( 3360 PWs) bands (ev): -54.4261 -54.4261 -28.7282 -28.7282 -21.0326 -21.0326 -20.9669 -20.9669 -2.4851 -2.4851 -2.3354 -2.3354 3.0658 3.0658 4.5369 4.5369 5.4136 5.4136 5.7252 5.7252 6.1812 6.1812 7.0288 7.0288 8.3045 8.3045 10.7937 10.7937 11.0936 11.0936 11.5539 11.5539 k = 0.5000 0.2887 0.0489 ( 3356 PWs) bands (ev): -54.4261 -54.4261 -28.7281 -28.7281 -21.0326 -21.0326 -20.9668 -20.9668 -2.4724 -2.4724 -2.3497 -2.3497 3.0688 3.0688 4.5864 4.5864 5.4143 5.4143 5.6565 5.6565 6.1951 6.1951 7.0037 7.0037 8.3055 8.3055 10.7926 10.7926 11.0946 11.0946 11.5662 11.5662 k = 0.5000 0.2887 0.0367 ( 3352 PWs) bands (ev): -54.4261 -54.4261 -28.7281 -28.7281 -21.0326 -21.0326 -20.9668 -20.9668 -2.4597 -2.4597 -2.3637 -2.3637 3.0711 3.0711 4.6303 4.6303 5.4175 5.4175 5.5949 5.5949 6.2070 6.2070 6.9832 6.9832 8.3061 8.3061 10.7918 10.7918 11.0954 11.0954 11.5766 11.5766 k = 0.5000 0.2887 0.0245 ( 3356 PWs) bands (ev): -54.4261 -54.4261 -28.7281 -28.7281 -21.0326 -21.0326 -20.9668 -20.9668 -2.4474 -2.4474 -2.3769 -2.3769 3.0728 3.0728 4.6655 4.6655 5.4239 5.4239 5.5426 5.5426 6.2161 6.2161 6.9679 6.9679 8.3064 8.3064 10.7912 10.7912 11.0960 11.0960 11.5847 11.5847 k = 0.5000 0.2887 0.0122 ( 3354 PWs) bands (ev): -54.4261 -54.4261 -28.7281 -28.7281 -21.0326 -21.0326 -20.9668 -20.9668 -2.4370 -2.4370 -2.3879 -2.3879 3.0738 3.0738 4.6886 4.6886 5.4342 5.4342 5.5029 5.5029 6.2218 6.2218 6.9585 6.9585 8.3065 8.3065 10.7909 10.7909 11.0964 11.0964 11.5897 11.5897 k = 0.5000 0.2887-0.0000 ( 3346 PWs) bands (ev): -54.4261 -54.4261 -28.7280 -28.7280 -21.0325 -21.0325 -20.9667 -20.9667 -2.4322 -2.4322 -2.3929 -2.3929 3.0741 3.0741 4.6966 4.6966 5.4422 5.4422 5.4847 5.4847 6.2237 6.2237 6.9553 6.9553 8.3066 8.3066 10.7908 10.7908 11.0965 11.0965 11.5915 11.5915 k = 0.3333 0.5774-0.0000 ( 3330 PWs) bands (ev): -54.4259 -54.4259 -28.7296 -28.7296 -21.0302 -21.0302 -20.9780 -20.9780 -2.2836 -2.2836 -2.2324 -2.2324 3.6734 3.6734 4.2956 4.2956 4.5774 4.5774 5.6826 5.6826 5.8156 5.8156 6.0146 6.0146 9.8537 9.8537 10.6345 10.6345 10.9380 10.9380 11.7519 11.7519 k = 0.3333 0.5774 0.0122 ( 3330 PWs) bands (ev): -54.4259 -54.4259 -28.7296 -28.7296 -21.0302 -21.0302 -20.9780 -20.9780 -2.2836 -2.2836 -2.2324 -2.2324 3.6746 3.6746 4.2947 4.2947 4.5756 4.5756 5.6851 5.6851 5.8175 5.8175 6.0117 6.0117 9.8546 9.8546 10.6296 10.6296 10.9321 10.9321 11.7581 11.7581 k = 0.3333 0.5774 0.0245 ( 3333 PWs) bands (ev): -54.4259 -54.4259 -28.7296 -28.7296 -21.0302 -21.0302 -20.9780 -20.9780 -2.2836 -2.2836 -2.2324 -2.2324 3.6784 3.6784 4.2922 4.2922 4.5700 4.5700 5.6926 5.6926 5.8229 5.8229 6.0031 6.0031 9.8570 9.8570 10.6153 10.6153 10.9151 10.9151 11.7763 11.7763 k = 0.3333 0.5774 0.0367 ( 3336 PWs) bands (ev): -54.4259 -54.4259 -28.7296 -28.7296 -21.0302 -21.0302 -20.9780 -20.9780 -2.2835 -2.2835 -2.2325 -2.2325 3.6848 3.6848 4.2881 4.2881 4.5610 4.5610 5.7043 5.7043 5.8319 5.8319 5.9894 5.9894 9.8611 9.8611 10.5923 10.5923 10.8884 10.8884 11.8053 11.8053 k = 0.3333 0.5774 0.0489 ( 3342 PWs) bands (ev): -54.4259 -54.4259 -28.7297 -28.7297 -21.0302 -21.0302 -20.9781 -20.9781 -2.2835 -2.2835 -2.2326 -2.2326 3.6936 3.6936 4.2824 4.2824 4.5490 4.5490 5.7192 5.7192 5.8442 5.8442 5.9716 5.9716 9.8664 9.8664 10.5618 10.5618 10.8538 10.8538 11.8436 11.8436 k = 0.3333 0.5774 0.0612 ( 3342 PWs) bands (ev): -54.4259 -54.4259 -28.7297 -28.7297 -21.0302 -21.0302 -20.9781 -20.9781 -2.2835 -2.2835 -2.2327 -2.2327 3.7048 3.7048 4.2754 4.2754 4.5344 4.5344 5.7351 5.7351 5.8597 5.8597 5.9514 5.9514 9.8729 9.8729 10.5252 10.5252 10.8131 10.8131 11.8899 11.8899 k = 0.3333 0.5774 0.0734 ( 3339 PWs) bands (ev): -54.4259 -54.4259 -28.7296 -28.7296 -21.0302 -21.0302 -20.9781 -20.9781 -2.2834 -2.2834 -2.2328 -2.2328 3.7184 3.7184 4.2673 4.2673 4.5177 4.5177 5.7484 5.7484 5.8780 5.8780 5.9327 5.9327 9.8803 9.8803 10.4838 10.4838 10.7680 10.7680 11.9426 11.9426 k = 0.3333 0.5774 0.0856 ( 3339 PWs) bands (ev): -54.4259 -54.4259 -28.7296 -28.7296 -21.0302 -21.0302 -20.9781 -20.9781 -2.2834 -2.2834 -2.2329 -2.2329 3.7343 3.7343 4.2582 4.2582 4.4995 4.4995 5.7523 5.7523 5.8987 5.8987 5.9217 5.9217 9.8882 9.8882 10.4387 10.4387 10.7200 10.7200 12.0005 12.0005 k = 0.3333 0.5774 0.0979 ( 3339 PWs) bands (ev): -54.4259 -54.4259 -28.7296 -28.7296 -21.0302 -21.0302 -20.9781 -20.9781 -2.2833 -2.2833 -2.2331 -2.2331 3.7524 3.7524 4.2483 4.2483 4.4802 4.4802 5.7403 5.7403 5.9216 5.9216 5.9252 5.9252 9.8965 9.8965 10.3913 10.3913 10.6702 10.6702 12.0624 12.0624 k = 0.3333 0.5774 0.1101 ( 3342 PWs) bands (ev): -54.4259 -54.4259 -28.7297 -28.7297 -21.0302 -21.0302 -20.9781 -20.9781 -2.2833 -2.2833 -2.2332 -2.2332 3.7725 3.7725 4.2379 4.2379 4.4605 4.4605 5.7124 5.7124 5.9431 5.9431 5.9462 5.9462 9.9049 9.9049 10.3423 10.3423 10.6196 10.6196 12.1272 12.1272 k = 0.3333 0.5774 0.1224 ( 3336 PWs) bands (ev): -54.4259 -54.4259 -28.7296 -28.7296 -21.0302 -21.0302 -20.9780 -20.9780 -2.2832 -2.2832 -2.2334 -2.2334 3.7945 3.7945 4.2271 4.2271 4.4406 4.4406 5.6736 5.6736 5.9701 5.9701 5.9722 5.9722 9.9131 9.9131 10.2928 10.2928 10.5690 10.5690 12.1936 12.1936 k = 0.3333 0.5774 0.1346 ( 3324 PWs) bands (ev): -54.4259 -54.4259 -28.7295 -28.7295 -21.0301 -21.0301 -20.9780 -20.9780 -2.2831 -2.2831 -2.2336 -2.2336 3.8182 3.8182 4.2162 4.2162 4.4210 4.4210 5.6285 5.6285 5.9990 5.9990 6.0020 6.0020 9.9209 9.9209 10.2434 10.2434 10.5191 10.5191 12.2609 12.2609 k = 0.3333 0.5774 0.1468 ( 3324 PWs) bands (ev): -54.4259 -54.4259 -28.7295 -28.7295 -21.0301 -21.0301 -20.9780 -20.9780 -2.2831 -2.2831 -2.2338 -2.2338 3.8434 3.8434 4.2054 4.2054 4.4021 4.4021 5.5796 5.5796 6.0263 6.0263 6.0363 6.0363 9.9282 9.9282 10.1948 10.1948 10.4705 10.4705 12.3282 12.3282 k = 0.3333 0.5774 0.1591 ( 3324 PWs) bands (ev): -54.4258 -54.4258 -28.7295 -28.7295 -21.0301 -21.0301 -20.9779 -20.9779 -2.2830 -2.2830 -2.2340 -2.2340 3.8696 3.8696 4.1948 4.1948 4.3841 4.3841 5.5285 5.5285 6.0536 6.0536 6.0714 6.0714 9.9347 9.9347 10.1477 10.1477 10.4238 10.4238 12.3948 12.3948 k = 0.3333 0.5774 0.1713 ( 3336 PWs) bands (ev): -54.4259 -54.4259 -28.7296 -28.7296 -21.0302 -21.0302 -20.9780 -20.9780 -2.2830 -2.2830 -2.2341 -2.2341 3.8967 3.8967 4.1847 4.1847 4.3675 4.3675 5.4764 5.4764 6.0804 6.0804 6.1062 6.1062 9.9404 9.9404 10.1025 10.1025 10.3797 10.3797 12.4602 12.4602 k = 0.3333 0.5774 0.1835 ( 3336 PWs) bands (ev): -54.4259 -54.4259 -28.7296 -28.7296 -21.0302 -21.0302 -20.9780 -20.9780 -2.2829 -2.2829 -2.2343 -2.2343 3.9241 3.9241 4.1750 4.1750 4.3523 4.3523 5.4246 5.4246 6.1064 6.1064 6.1400 6.1400 9.9451 9.9451 10.0599 10.0599 10.3385 10.3385 12.5238 12.5238 k = 0.3333 0.5774 0.1958 ( 3351 PWs) bands (ev): -54.4259 -54.4259 -28.7297 -28.7297 -21.0302 -21.0302 -20.9781 -20.9781 -2.2828 -2.2828 -2.2345 -2.2345 3.9513 3.9513 4.1661 4.1661 4.3390 4.3390 5.3737 5.3737 6.1310 6.1310 6.1721 6.1721 9.9487 9.9487 10.0203 10.0203 10.3009 10.3009 12.5849 12.5849 k = 0.3333 0.5774 0.2080 ( 3354 PWs) bands (ev): -54.4259 -54.4259 -28.7297 -28.7297 -21.0303 -21.0303 -20.9781 -20.9781 -2.2828 -2.2828 -2.2346 -2.2346 3.9776 3.9776 4.1579 4.1579 4.3276 4.3276 5.3250 5.3250 6.1539 6.1539 6.2019 6.2019 9.9512 9.9512 9.9842 9.9842 10.2673 10.2673 12.6427 12.6427 k = 0.3333 0.5774 0.2202 ( 3339 PWs) bands (ev): -54.4259 -54.4259 -28.7296 -28.7296 -21.0302 -21.0302 -20.9780 -20.9780 -2.2827 -2.2827 -2.2348 -2.2348 4.0024 4.0024 4.1507 4.1507 4.3184 4.3184 5.2793 5.2793 6.1747 6.1747 6.2289 6.2289 9.9519 9.9519 9.9525 9.9525 10.2380 10.2380 12.6965 12.6965 k = 0.3333 0.5774 0.2325 ( 3339 PWs) bands (ev): -54.4259 -54.4259 -28.7296 -28.7296 -21.0302 -21.0302 -20.9780 -20.9780 -2.2827 -2.2827 -2.2349 -2.2349 4.0249 4.0249 4.1444 4.1444 4.3115 4.3115 5.2377 5.2377 6.1930 6.1930 6.2526 6.2526 9.9239 9.9239 9.9528 9.9528 10.2133 10.2133 12.7452 12.7453 k = 0.3333 0.5774 0.2447 ( 3351 PWs) bands (ev): -54.4259 -54.4259 -28.7297 -28.7297 -21.0303 -21.0303 -20.9781 -20.9781 -2.2827 -2.2827 -2.2350 -2.2350 4.0442 4.0442 4.1391 4.1391 4.3068 4.3068 5.2013 5.2013 6.2084 6.2084 6.2725 6.2725 9.9005 9.9005 9.9523 9.9523 10.1934 10.1934 12.7877 12.7877 k = 0.3333 0.5774 0.2569 ( 3351 PWs) bands (ev): -54.4259 -54.4259 -28.7297 -28.7297 -21.0303 -21.0303 -20.9781 -20.9781 -2.2826 -2.2826 -2.2351 -2.2351 4.0598 4.0598 4.1350 4.1350 4.3041 4.3041 5.1714 5.1714 6.2207 6.2207 6.2884 6.2884 9.8820 9.8820 9.9513 9.9513 10.1783 10.1783 12.8223 12.8223 k = 0.3333 0.5774 0.2692 ( 3357 PWs) bands (ev): -54.4259 -54.4259 -28.7297 -28.7297 -21.0303 -21.0303 -20.9782 -20.9782 -2.2826 -2.2826 -2.2351 -2.2351 4.0711 4.0711 4.1320 4.1320 4.3028 4.3028 5.1490 5.1490 6.2297 6.2297 6.3000 6.3000 9.8686 9.8686 9.9501 9.9501 10.1677 10.1677 12.8457 12.8457 k = 0.3333 0.5774 0.2814 ( 3363 PWs) bands (ev): -54.4259 -54.4259 -28.7298 -28.7298 -21.0303 -21.0303 -20.9782 -20.9782 -2.2826 -2.2826 -2.2352 -2.2352 4.0779 4.0779 4.1302 4.1302 4.3024 4.3024 5.1352 5.1352 6.2352 6.2352 6.3070 6.3070 9.8605 9.8605 9.9492 9.9492 10.1614 10.1614 12.8601 12.8601 k = 0.3333 0.5774 0.2936 ( 3366 PWs) bands (ev): -54.4259 -54.4259 -28.7298 -28.7298 -21.0303 -21.0303 -20.9782 -20.9782 -2.2826 -2.2826 -2.2352 -2.2352 4.0802 4.0802 4.1296 4.1296 4.3023 4.3023 5.1305 5.1305 6.2370 6.2370 6.3094 6.3094 9.8578 9.8578 9.9489 9.9489 10.1594 10.1594 12.8649 12.8649 Writing output data file HfTe2.save init_run : 0.19s CPU 0.45s WALL ( 1 calls) electrons : 70.28s CPU 71.72s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 70.27s CPU 71.71s 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 : 0.05s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.04s WALL ( 337 calls) cegterg : 64.12s CPU 65.28s WALL ( 359 calls) Called by sum_band: Called by *egterg: h_psi : 35.74s CPU 36.65s WALL ( 6608 calls) s_psi : 1.98s CPU 1.97s WALL ( 6608 calls) g_psi : 0.10s CPU 0.12s WALL ( 5912 calls) cdiaghg : 24.35s CPU 24.86s WALL ( 6249 calls) cegterg:over : 2.19s CPU 2.20s WALL ( 5912 calls) cegterg:upda : 1.82s CPU 1.74s WALL ( 5912 calls) cegterg:last : 1.22s CPU 1.15s WALL ( 1176 calls) cdiaghg:chol : 1.21s CPU 1.33s WALL ( 6249 calls) cdiaghg:inve : 0.78s CPU 0.72s WALL ( 6249 calls) cdiaghg:para : 1.49s CPU 1.39s WALL ( 12498 calls) Called by h_psi: h_psi:vloc : 31.08s CPU 32.00s WALL ( 6608 calls) h_psi:vnl : 4.59s CPU 4.57s WALL ( 6608 calls) add_vuspsi : 2.56s CPU 2.44s WALL ( 6608 calls) General routines calbec : 2.01s CPU 2.11s WALL ( 6608 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 29.36s CPU 30.16s WALL ( 469708 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.11s CPU 0.13s WALL ( 674 calls) Parallel routines fft_scatter : 11.28s CPU 11.50s WALL ( 469731 calls) PWSCF : 1m20.29s CPU 1m30.59s WALL This run was terminated on: 18:58:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=