Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 7:35 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: ./Ge.save/ 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 12 8 2 348 196 32 Max 13 9 3 355 207 41 Sum 439 313 97 12577 7199 1305 bravais-lattice index = 14 lattice parameter (alat) = 7.4455 a.u. unit-cell volume = 594.2386 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 116.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.445520 celldm(2)= 1.000000 celldm(3)= 1.662437 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 1.662437 ) 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 0.601527 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 0.0125318), wk = 0.0029674 k( 134) = ( 0.0000000 0.0000000 0.0250636), wk = 0.0029674 k( 135) = ( 0.0000000 0.0000000 0.0375954), wk = 0.0029674 k( 136) = ( 0.0000000 0.0000000 0.0501272), wk = 0.0029674 k( 137) = ( 0.0000000 0.0000000 0.0626590), wk = 0.0029674 k( 138) = ( 0.0000000 0.0000000 0.0751908), wk = 0.0029674 k( 139) = ( 0.0000000 0.0000000 0.0877226), wk = 0.0029674 k( 140) = ( 0.0000000 0.0000000 0.1002545), wk = 0.0029674 k( 141) = ( 0.0000000 0.0000000 0.1127863), wk = 0.0029674 k( 142) = ( 0.0000000 0.0000000 0.1253181), wk = 0.0029674 k( 143) = ( 0.0000000 0.0000000 0.1378499), wk = 0.0029674 k( 144) = ( 0.0000000 0.0000000 0.1503817), wk = 0.0029674 k( 145) = ( 0.0000000 0.0000000 0.1629135), wk = 0.0029674 k( 146) = ( 0.0000000 0.0000000 0.1754453), wk = 0.0029674 k( 147) = ( 0.0000000 0.0000000 0.1879771), wk = 0.0029674 k( 148) = ( 0.0000000 0.0000000 0.2005089), wk = 0.0029674 k( 149) = ( 0.0000000 0.0000000 0.2130407), wk = 0.0029674 k( 150) = ( 0.0000000 0.0000000 0.2255725), wk = 0.0029674 k( 151) = ( 0.0000000 0.0000000 0.2381043), wk = 0.0029674 k( 152) = ( 0.0000000 0.0000000 0.2506361), wk = 0.0029674 k( 153) = ( 0.0000000 0.0000000 0.2631679), wk = 0.0029674 k( 154) = ( 0.0000000 0.0000000 0.2756997), wk = 0.0029674 k( 155) = ( 0.0000000 0.0000000 0.2882316), wk = 0.0029674 k( 156) = ( 0.0000000 0.0000000 0.3007634), wk = 0.0029674 k( 157) = ( 0.0000000 0.0000000 0.3007634), wk = 0.0029674 k( 158) = ( 0.0106383 0.0061420 0.3007634), wk = 0.0029674 k( 159) = ( 0.0212766 0.0122841 0.3007634), wk = 0.0029674 k( 160) = ( 0.0319149 0.0184261 0.3007634), wk = 0.0029674 k( 161) = ( 0.0425532 0.0245681 0.3007634), wk = 0.0029674 k( 162) = ( 0.0531915 0.0307101 0.3007634), wk = 0.0029674 k( 163) = ( 0.0638298 0.0368521 0.3007634), wk = 0.0029674 k( 164) = ( 0.0744681 0.0429942 0.3007634), wk = 0.0029674 k( 165) = ( 0.0851064 0.0491362 0.3007634), wk = 0.0029674 k( 166) = ( 0.0957447 0.0552782 0.3007634), wk = 0.0029674 k( 167) = ( 0.1063830 0.0614202 0.3007634), wk = 0.0029674 k( 168) = ( 0.1170213 0.0675623 0.3007634), wk = 0.0029674 k( 169) = ( 0.1276596 0.0737043 0.3007634), wk = 0.0029674 k( 170) = ( 0.1382979 0.0798463 0.3007634), wk = 0.0029674 k( 171) = ( 0.1489362 0.0859883 0.3007634), wk = 0.0029674 k( 172) = ( 0.1595745 0.0921304 0.3007634), wk = 0.0029674 k( 173) = ( 0.1702128 0.0982724 0.3007634), wk = 0.0029674 k( 174) = ( 0.1808511 0.1044144 0.3007634), wk = 0.0029674 k( 175) = ( 0.1914894 0.1105564 0.3007634), wk = 0.0029674 k( 176) = ( 0.2021277 0.1166985 0.3007634), wk = 0.0029674 k( 177) = ( 0.2127660 0.1228405 0.3007634), wk = 0.0029674 k( 178) = ( 0.2234043 0.1289825 0.3007634), wk = 0.0029674 k( 179) = ( 0.2340425 0.1351245 0.3007634), wk = 0.0029674 k( 180) = ( 0.2446809 0.1412666 0.3007634), wk = 0.0029674 k( 181) = ( 0.2553191 0.1474086 0.3007634), wk = 0.0029674 k( 182) = ( 0.2659574 0.1535506 0.3007634), wk = 0.0029674 k( 183) = ( 0.2765957 0.1596926 0.3007634), wk = 0.0029674 k( 184) = ( 0.2872340 0.1658347 0.3007634), wk = 0.0029674 k( 185) = ( 0.2978723 0.1719767 0.3007634), wk = 0.0029674 k( 186) = ( 0.3085106 0.1781187 0.3007634), wk = 0.0029674 k( 187) = ( 0.3191489 0.1842607 0.3007634), wk = 0.0029674 k( 188) = ( 0.3297872 0.1904027 0.3007634), wk = 0.0029674 k( 189) = ( 0.3404255 0.1965448 0.3007634), wk = 0.0029674 k( 190) = ( 0.3510638 0.2026868 0.3007634), wk = 0.0029674 k( 191) = ( 0.3617021 0.2088288 0.3007634), wk = 0.0029674 k( 192) = ( 0.3723404 0.2149708 0.3007634), wk = 0.0029674 k( 193) = ( 0.3829787 0.2211129 0.3007634), wk = 0.0029674 k( 194) = ( 0.3936170 0.2272549 0.3007634), wk = 0.0029674 k( 195) = ( 0.4042553 0.2333969 0.3007634), wk = 0.0029674 k( 196) = ( 0.4148936 0.2395389 0.3007634), wk = 0.0029674 k( 197) = ( 0.4255319 0.2456810 0.3007634), wk = 0.0029674 k( 198) = ( 0.4361702 0.2518230 0.3007634), wk = 0.0029674 k( 199) = ( 0.4468085 0.2579650 0.3007634), wk = 0.0029674 k( 200) = ( 0.4574468 0.2641070 0.3007634), wk = 0.0029674 k( 201) = ( 0.4680851 0.2702491 0.3007634), wk = 0.0029674 k( 202) = ( 0.4787234 0.2763911 0.3007634), wk = 0.0029674 k( 203) = ( 0.4893617 0.2825331 0.3007634), wk = 0.0029674 k( 204) = ( 0.5000000 0.2886751 0.3007634), wk = 0.0029674 k( 205) = ( 0.5000000 0.2886751 0.3007634), wk = 0.0029674 k( 206) = ( 0.4938272 0.2993668 0.3007634), wk = 0.0029674 k( 207) = ( 0.4876543 0.3100585 0.3007634), wk = 0.0029674 k( 208) = ( 0.4814815 0.3207502 0.3007634), wk = 0.0029674 k( 209) = ( 0.4753086 0.3314418 0.3007634), wk = 0.0029674 k( 210) = ( 0.4691358 0.3421335 0.3007634), wk = 0.0029674 k( 211) = ( 0.4629630 0.3528252 0.3007634), wk = 0.0029674 k( 212) = ( 0.4567901 0.3635168 0.3007634), wk = 0.0029674 k( 213) = ( 0.4506173 0.3742085 0.3007634), wk = 0.0029674 k( 214) = ( 0.4444444 0.3849002 0.3007634), wk = 0.0029674 k( 215) = ( 0.4382716 0.3955918 0.3007634), wk = 0.0029674 k( 216) = ( 0.4320988 0.4062835 0.3007634), wk = 0.0029674 k( 217) = ( 0.4259259 0.4169752 0.3007634), wk = 0.0029674 k( 218) = ( 0.4197531 0.4276669 0.3007634), wk = 0.0029674 k( 219) = ( 0.4135802 0.4383585 0.3007634), wk = 0.0029674 k( 220) = ( 0.4074074 0.4490502 0.3007634), wk = 0.0029674 k( 221) = ( 0.4012346 0.4597419 0.3007634), wk = 0.0029674 k( 222) = ( 0.3950617 0.4704335 0.3007634), wk = 0.0029674 k( 223) = ( 0.3888889 0.4811252 0.3007634), wk = 0.0029674 k( 224) = ( 0.3827160 0.4918169 0.3007634), wk = 0.0029674 k( 225) = ( 0.3765432 0.5025086 0.3007634), wk = 0.0029674 k( 226) = ( 0.3703704 0.5132002 0.3007634), wk = 0.0029674 k( 227) = ( 0.3641975 0.5238919 0.3007634), wk = 0.0029674 k( 228) = ( 0.3580247 0.5345836 0.3007634), wk = 0.0029674 k( 229) = ( 0.3518519 0.5452753 0.3007634), wk = 0.0029674 k( 230) = ( 0.3456790 0.5559669 0.3007634), wk = 0.0029674 k( 231) = ( 0.3395062 0.5666586 0.3007634), wk = 0.0029674 k( 232) = ( 0.3333333 0.5773503 0.3007634), wk = 0.0029674 k( 233) = ( 0.3333333 0.5773503 0.3007634), wk = 0.0029674 k( 234) = ( 0.3271605 0.5666586 0.3007634), wk = 0.0029674 k( 235) = ( 0.3209877 0.5559669 0.3007634), wk = 0.0029674 k( 236) = ( 0.3148148 0.5452752 0.3007634), wk = 0.0029674 k( 237) = ( 0.3086420 0.5345836 0.3007634), wk = 0.0029674 k( 238) = ( 0.3024691 0.5238919 0.3007634), wk = 0.0029674 k( 239) = ( 0.2962963 0.5132002 0.3007634), wk = 0.0029674 k( 240) = ( 0.2901235 0.5025086 0.3007634), wk = 0.0029674 k( 241) = ( 0.2839506 0.4918169 0.3007634), wk = 0.0029674 k( 242) = ( 0.2777778 0.4811252 0.3007634), wk = 0.0029674 k( 243) = ( 0.2716049 0.4704336 0.3007634), wk = 0.0029674 k( 244) = ( 0.2654321 0.4597419 0.3007634), wk = 0.0029674 k( 245) = ( 0.2592593 0.4490502 0.3007634), wk = 0.0029674 k( 246) = ( 0.2530864 0.4383585 0.3007634), wk = 0.0029674 k( 247) = ( 0.2469136 0.4276669 0.3007634), wk = 0.0029674 k( 248) = ( 0.2407407 0.4169752 0.3007634), wk = 0.0029674 k( 249) = ( 0.2345679 0.4062835 0.3007634), wk = 0.0029674 k( 250) = ( 0.2283951 0.3955918 0.3007634), wk = 0.0029674 k( 251) = ( 0.2222222 0.3849002 0.3007634), wk = 0.0029674 k( 252) = ( 0.2160494 0.3742085 0.3007634), wk = 0.0029674 k( 253) = ( 0.2098765 0.3635168 0.3007634), wk = 0.0029674 k( 254) = ( 0.2037037 0.3528252 0.3007634), wk = 0.0029674 k( 255) = ( 0.1975309 0.3421335 0.3007634), wk = 0.0029674 k( 256) = ( 0.1913580 0.3314418 0.3007634), wk = 0.0029674 k( 257) = ( 0.1851852 0.3207502 0.3007634), wk = 0.0029674 k( 258) = ( 0.1790123 0.3100585 0.3007634), wk = 0.0029674 k( 259) = ( 0.1728395 0.2993668 0.3007634), wk = 0.0029674 k( 260) = ( 0.1666667 0.2886751 0.3007634), wk = 0.0029674 k( 261) = ( 0.1604938 0.2779835 0.3007634), wk = 0.0029674 k( 262) = ( 0.1543210 0.2672918 0.3007634), wk = 0.0029674 k( 263) = ( 0.1481482 0.2566001 0.3007634), wk = 0.0029674 k( 264) = ( 0.1419753 0.2459085 0.3007634), wk = 0.0029674 k( 265) = ( 0.1358025 0.2352168 0.3007634), wk = 0.0029674 k( 266) = ( 0.1296296 0.2245251 0.3007634), wk = 0.0029674 k( 267) = ( 0.1234568 0.2138334 0.3007634), wk = 0.0029674 k( 268) = ( 0.1172839 0.2031418 0.3007634), wk = 0.0029674 k( 269) = ( 0.1111111 0.1924501 0.3007634), wk = 0.0029674 k( 270) = ( 0.1049383 0.1817584 0.3007634), wk = 0.0029674 k( 271) = ( 0.0987654 0.1710667 0.3007634), wk = 0.0029674 k( 272) = ( 0.0925926 0.1603751 0.3007634), wk = 0.0029674 k( 273) = ( 0.0864198 0.1496834 0.3007634), wk = 0.0029674 k( 274) = ( 0.0802469 0.1389917 0.3007634), wk = 0.0029674 k( 275) = ( 0.0740741 0.1283001 0.3007634), wk = 0.0029674 k( 276) = ( 0.0679012 0.1176084 0.3007634), wk = 0.0029674 k( 277) = ( 0.0617284 0.1069167 0.3007634), wk = 0.0029674 k( 278) = ( 0.0555556 0.0962251 0.3007634), wk = 0.0029674 k( 279) = ( 0.0493827 0.0855334 0.3007634), wk = 0.0029674 k( 280) = ( 0.0432099 0.0748417 0.3007634), wk = 0.0029674 k( 281) = ( 0.0370370 0.0641500 0.3007634), wk = 0.0029674 k( 282) = ( 0.0308642 0.0534584 0.3007634), wk = 0.0029674 k( 283) = ( 0.0246914 0.0427667 0.3007634), wk = 0.0029674 k( 284) = ( 0.0185185 0.0320750 0.3007634), wk = 0.0029674 k( 285) = ( 0.0123457 0.0213833 0.3007634), wk = 0.0029674 k( 286) = ( 0.0061728 0.0106917 0.3007634), wk = 0.0029674 k( 287) = ( 0.0000000 0.0000000 0.3007634), wk = 0.0029674 k( 288) = ( 0.5000000 0.2886751 0.3007634), wk = 0.0029674 k( 289) = ( 0.5000000 0.2886751 0.2882316), wk = 0.0029674 k( 290) = ( 0.5000000 0.2886751 0.2756997), wk = 0.0029674 k( 291) = ( 0.5000000 0.2886751 0.2631679), wk = 0.0029674 k( 292) = ( 0.5000000 0.2886751 0.2506361), wk = 0.0029674 k( 293) = ( 0.5000000 0.2886751 0.2381043), wk = 0.0029674 k( 294) = ( 0.5000000 0.2886751 0.2255725), wk = 0.0029674 k( 295) = ( 0.5000000 0.2886751 0.2130407), wk = 0.0029674 k( 296) = ( 0.5000000 0.2886751 0.2005089), wk = 0.0029674 k( 297) = ( 0.5000000 0.2886751 0.1879771), wk = 0.0029674 k( 298) = ( 0.5000000 0.2886751 0.1754453), wk = 0.0029674 k( 299) = ( 0.5000000 0.2886751 0.1629135), wk = 0.0029674 k( 300) = ( 0.5000000 0.2886751 0.1503817), wk = 0.0029674 k( 301) = ( 0.5000000 0.2886751 0.1378499), wk = 0.0029674 k( 302) = ( 0.5000000 0.2886751 0.1253181), wk = 0.0029674 k( 303) = ( 0.5000000 0.2886751 0.1127863), wk = 0.0029674 k( 304) = ( 0.5000000 0.2886751 0.1002545), wk = 0.0029674 k( 305) = ( 0.5000000 0.2886751 0.0877226), wk = 0.0029674 k( 306) = ( 0.5000000 0.2886751 0.0751908), wk = 0.0029674 k( 307) = ( 0.5000000 0.2886751 0.0626590), wk = 0.0029674 k( 308) = ( 0.5000000 0.2886751 0.0501272), wk = 0.0029674 k( 309) = ( 0.5000000 0.2886751 0.0375954), wk = 0.0029674 k( 310) = ( 0.5000000 0.2886751 0.0250636), wk = 0.0029674 k( 311) = ( 0.5000000 0.2886751 0.0125318), 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 0.0125318), wk = 0.0029674 k( 315) = ( 0.3333333 0.5773503 0.0250636), wk = 0.0029674 k( 316) = ( 0.3333333 0.5773503 0.0375954), wk = 0.0029674 k( 317) = ( 0.3333333 0.5773503 0.0501272), wk = 0.0029674 k( 318) = ( 0.3333333 0.5773503 0.0626590), wk = 0.0029674 k( 319) = ( 0.3333333 0.5773503 0.0751908), wk = 0.0029674 k( 320) = ( 0.3333333 0.5773503 0.0877226), wk = 0.0029674 k( 321) = ( 0.3333333 0.5773503 0.1002545), wk = 0.0029674 k( 322) = ( 0.3333333 0.5773503 0.1127863), wk = 0.0029674 k( 323) = ( 0.3333333 0.5773503 0.1253181), wk = 0.0029674 k( 324) = ( 0.3333333 0.5773503 0.1378499), wk = 0.0029674 k( 325) = ( 0.3333333 0.5773503 0.1503817), wk = 0.0029674 k( 326) = ( 0.3333333 0.5773503 0.1629135), wk = 0.0029674 k( 327) = ( 0.3333333 0.5773503 0.1754453), wk = 0.0029674 k( 328) = ( 0.3333333 0.5773503 0.1879771), wk = 0.0029674 k( 329) = ( 0.3333333 0.5773503 0.2005089), wk = 0.0029674 k( 330) = ( 0.3333333 0.5773503 0.2130407), wk = 0.0029674 k( 331) = ( 0.3333333 0.5773503 0.2255725), wk = 0.0029674 k( 332) = ( 0.3333333 0.5773503 0.2381043), wk = 0.0029674 k( 333) = ( 0.3333333 0.5773503 0.2506361), wk = 0.0029674 k( 334) = ( 0.3333333 0.5773503 0.2631679), wk = 0.0029674 k( 335) = ( 0.3333333 0.5773503 0.2756997), wk = 0.0029674 k( 336) = ( 0.3333333 0.5773503 0.2882316), wk = 0.0029674 k( 337) = ( 0.3333333 0.5773503 0.3007634), 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 0.0864198 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 0.1172840 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 0.0864198 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 0.0864198 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 0.1172840 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 0.0864198 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: 12577 G-vectors FFT dimensions: ( 25, 25, 45) Smooth grid: 7199 G-vectors FFT dimensions: ( 24, 24, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 56, 24) NL pseudopotentials 0.02 Mb ( 28, 56) Each V/rho on FFT grid 0.02 Mb ( 1250) Each G-vector array 0.00 Mb ( 350) G-vector shells 0.00 Mb ( 164) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 56, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 56, 2, 24) The potential is recalculated from file : ./Ge.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 0.7 secs Computing kpt #: 2 total cpu time spent up to now is 0.8 secs Computing kpt #: 3 total cpu time spent up to now is 0.9 secs Computing kpt #: 4 total cpu time spent up to now is 0.9 secs Computing kpt #: 5 total cpu time spent up to now is 1.0 secs Computing kpt #: 6 total cpu time spent up to now is 1.1 secs Computing kpt #: 7 total cpu time spent up to now is 1.2 secs Computing kpt #: 8 total cpu time spent up to now is 1.2 secs Computing kpt #: 9 total cpu time spent up to now is 1.3 secs Computing kpt #: 10 total cpu time spent up to now is 1.4 secs Computing kpt #: 11 total cpu time spent up to now is 1.5 secs Computing kpt #: 12 total cpu time spent up to now is 1.5 secs Computing kpt #: 13 total cpu time spent up to now is 1.7 secs Computing kpt #: 14 total cpu time spent up to now is 1.8 secs Computing kpt #: 15 total cpu time spent up to now is 1.8 secs Computing kpt #: 16 total cpu time spent up to now is 1.9 secs Computing kpt #: 17 total cpu time spent up to now is 2.0 secs Computing kpt #: 18 total cpu time spent up to now is 2.1 secs Computing kpt #: 19 total cpu time spent up to now is 2.2 secs Computing kpt #: 20 total cpu time spent up to now is 2.3 secs Computing kpt #: 21 total cpu time spent up to now is 2.3 secs Computing kpt #: 22 total cpu time spent up to now is 2.4 secs Computing kpt #: 23 total cpu time spent up to now is 2.5 secs Computing kpt #: 24 total cpu time spent up to now is 2.6 secs Computing kpt #: 25 total cpu time spent up to now is 2.7 secs Computing kpt #: 26 total cpu time spent up to now is 2.7 secs Computing kpt #: 27 total cpu time spent up to now is 2.8 secs Computing kpt #: 28 total cpu time spent up to now is 2.9 secs Computing kpt #: 29 total cpu time spent up to now is 3.0 secs Computing kpt #: 30 total cpu time spent up to now is 3.0 secs Computing kpt #: 31 total cpu time spent up to now is 3.1 secs Computing kpt #: 32 total cpu time spent up to now is 3.2 secs Computing kpt #: 33 total cpu time spent up to now is 3.3 secs Computing kpt #: 34 total cpu time spent up to now is 3.4 secs Computing kpt #: 35 total cpu time spent up to now is 3.5 secs Computing kpt #: 36 total cpu time spent up to now is 3.6 secs Computing kpt #: 37 total cpu time spent up to now is 3.7 secs Computing kpt #: 38 total cpu time spent up to now is 3.8 secs Computing kpt #: 39 total cpu time spent up to now is 3.9 secs Computing kpt #: 40 total cpu time spent up to now is 4.0 secs Computing kpt #: 41 total cpu time spent up to now is 4.1 secs Computing kpt #: 42 total cpu time spent up to now is 4.2 secs Computing kpt #: 43 total cpu time spent up to now is 4.3 secs Computing kpt #: 44 total cpu time spent up to now is 4.4 secs Computing kpt #: 45 total cpu time spent up to now is 4.4 secs Computing kpt #: 46 total cpu time spent up to now is 4.5 secs Computing kpt #: 47 total cpu time spent up to now is 4.6 secs Computing kpt #: 48 total cpu time spent up to now is 4.7 secs Computing kpt #: 49 total cpu time spent up to now is 4.8 secs Computing kpt #: 50 total cpu time spent up to now is 4.9 secs Computing kpt #: 51 total cpu time spent up to now is 5.0 secs Computing kpt #: 52 total cpu time spent up to now is 5.1 secs Computing kpt #: 53 total cpu time spent up to now is 5.2 secs Computing kpt #: 54 total cpu time spent up to now is 5.3 secs Computing kpt #: 55 total cpu time spent up to now is 5.3 secs Computing kpt #: 56 total cpu time spent up to now is 5.4 secs Computing kpt #: 57 total cpu time spent up to now is 5.5 secs Computing kpt #: 58 total cpu time spent up to now is 5.6 secs Computing kpt #: 59 total cpu time spent up to now is 5.7 secs Computing kpt #: 60 total cpu time spent up to now is 5.8 secs Computing kpt #: 61 total cpu time spent up to now is 5.9 secs Computing kpt #: 62 total cpu time spent up to now is 6.0 secs Computing kpt #: 63 total cpu time spent up to now is 6.1 secs Computing kpt #: 64 total cpu time spent up to now is 6.3 secs Computing kpt #: 65 total cpu time spent up to now is 6.4 secs Computing kpt #: 66 total cpu time spent up to now is 6.5 secs Computing kpt #: 67 total cpu time spent up to now is 6.7 secs Computing kpt #: 68 total cpu time spent up to now is 6.8 secs Computing kpt #: 69 total cpu time spent up to now is 6.9 secs Computing kpt #: 70 total cpu time spent up to now is 7.0 secs Computing kpt #: 71 total cpu time spent up to now is 7.0 secs Computing kpt #: 72 total cpu time spent up to now is 7.1 secs Computing kpt #: 73 total cpu time spent up to now is 7.2 secs Computing kpt #: 74 total cpu time spent up to now is 7.3 secs Computing kpt #: 75 total cpu time spent up to now is 7.4 secs Computing kpt #: 76 total cpu time spent up to now is 7.5 secs Computing kpt #: 77 total cpu time spent up to now is 7.6 secs Computing kpt #: 78 total cpu time spent up to now is 7.7 secs Computing kpt #: 79 total cpu time spent up to now is 7.7 secs Computing kpt #: 80 total cpu time spent up to now is 7.8 secs Computing kpt #: 81 total cpu time spent up to now is 7.9 secs Computing kpt #: 82 total cpu time spent up to now is 8.0 secs Computing kpt #: 83 total cpu time spent up to now is 8.2 secs Computing kpt #: 84 total cpu time spent up to now is 8.3 secs Computing kpt #: 85 total cpu time spent up to now is 8.4 secs Computing kpt #: 86 total cpu time spent up to now is 8.5 secs Computing kpt #: 87 total cpu time spent up to now is 8.6 secs Computing kpt #: 88 total cpu time spent up to now is 8.6 secs Computing kpt #: 89 total cpu time spent up to now is 8.7 secs Computing kpt #: 90 total cpu time spent up to now is 8.8 secs Computing kpt #: 91 total cpu time spent up to now is 8.8 secs Computing kpt #: 92 total cpu time spent up to now is 8.9 secs Computing kpt #: 93 total cpu time spent up to now is 9.0 secs Computing kpt #: 94 total cpu time spent up to now is 9.0 secs Computing kpt #: 95 total cpu time spent up to now is 9.1 secs Computing kpt #: 96 total cpu time spent up to now is 9.2 secs Computing kpt #: 97 total cpu time spent up to now is 9.2 secs Computing kpt #: 98 total cpu time spent up to now is 9.3 secs Computing kpt #: 99 total cpu time spent up to now is 9.4 secs Computing kpt #: 100 total cpu time spent up to now is 9.4 secs Computing kpt #: 101 total cpu time spent up to now is 9.5 secs Computing kpt #: 102 total cpu time spent up to now is 9.6 secs Computing kpt #: 103 total cpu time spent up to now is 9.7 secs Computing kpt #: 104 total cpu time spent up to now is 9.7 secs Computing kpt #: 105 total cpu time spent up to now is 9.8 secs Computing kpt #: 106 total cpu time spent up to now is 9.9 secs Computing kpt #: 107 total cpu time spent up to now is 10.0 secs Computing kpt #: 108 total cpu time spent up to now is 10.1 secs Computing kpt #: 109 total cpu time spent up to now is 10.2 secs Computing kpt #: 110 total cpu time spent up to now is 10.3 secs Computing kpt #: 111 total cpu time spent up to now is 10.4 secs Computing kpt #: 112 total cpu time spent up to now is 10.5 secs Computing kpt #: 113 total cpu time spent up to now is 10.6 secs Computing kpt #: 114 total cpu time spent up to now is 10.7 secs Computing kpt #: 115 total cpu time spent up to now is 10.8 secs Computing kpt #: 116 total cpu time spent up to now is 10.9 secs Computing kpt #: 117 total cpu time spent up to now is 11.0 secs Computing kpt #: 118 total cpu time spent up to now is 11.1 secs Computing kpt #: 119 total cpu time spent up to now is 11.1 secs Computing kpt #: 120 total cpu time spent up to now is 11.2 secs Computing kpt #: 121 total cpu time spent up to now is 11.3 secs Computing kpt #: 122 total cpu time spent up to now is 11.4 secs Computing kpt #: 123 total cpu time spent up to now is 11.5 secs Computing kpt #: 124 total cpu time spent up to now is 11.5 secs Computing kpt #: 125 total cpu time spent up to now is 11.6 secs Computing kpt #: 126 total cpu time spent up to now is 11.7 secs Computing kpt #: 127 total cpu time spent up to now is 11.8 secs Computing kpt #: 128 total cpu time spent up to now is 11.8 secs Computing kpt #: 129 total cpu time spent up to now is 11.9 secs Computing kpt #: 130 total cpu time spent up to now is 12.0 secs Computing kpt #: 131 total cpu time spent up to now is 12.0 secs Computing kpt #: 132 total cpu time spent up to now is 12.1 secs Computing kpt #: 133 total cpu time spent up to now is 12.2 secs Computing kpt #: 134 total cpu time spent up to now is 12.3 secs Computing kpt #: 135 total cpu time spent up to now is 12.3 secs Computing kpt #: 136 total cpu time spent up to now is 12.4 secs Computing kpt #: 137 total cpu time spent up to now is 12.5 secs Computing kpt #: 138 total cpu time spent up to now is 12.6 secs Computing kpt #: 139 total cpu time spent up to now is 12.7 secs Computing kpt #: 140 total cpu time spent up to now is 12.7 secs Computing kpt #: 141 total cpu time spent up to now is 12.8 secs Computing kpt #: 142 total cpu time spent up to now is 12.9 secs Computing kpt #: 143 total cpu time spent up to now is 13.0 secs Computing kpt #: 144 total cpu time spent up to now is 13.1 secs Computing kpt #: 145 total cpu time spent up to now is 13.1 secs Computing kpt #: 146 total cpu time spent up to now is 13.2 secs Computing kpt #: 147 total cpu time spent up to now is 13.3 secs Computing kpt #: 148 total cpu time spent up to now is 13.3 secs Computing kpt #: 149 total cpu time spent up to now is 13.4 secs Computing kpt #: 150 total cpu time spent up to now is 13.5 secs Computing kpt #: 151 total cpu time spent up to now is 13.5 secs Computing kpt #: 152 total cpu time spent up to now is 13.6 secs Computing kpt #: 153 total cpu time spent up to now is 13.7 secs Computing kpt #: 154 total cpu time spent up to now is 13.8 secs Computing kpt #: 155 total cpu time spent up to now is 13.9 secs Computing kpt #: 156 total cpu time spent up to now is 14.0 secs Computing kpt #: 157 total cpu time spent up to now is 14.1 secs Computing kpt #: 158 total cpu time spent up to now is 14.1 secs Computing kpt #: 159 total cpu time spent up to now is 14.2 secs Computing kpt #: 160 total cpu time spent up to now is 14.3 secs Computing kpt #: 161 total cpu time spent up to now is 14.4 secs Computing kpt #: 162 total cpu time spent up to now is 14.5 secs Computing kpt #: 163 total cpu time spent up to now is 14.6 secs Computing kpt #: 164 total cpu time spent up to now is 14.7 secs Computing kpt #: 165 total cpu time spent up to now is 14.7 secs Computing kpt #: 166 total cpu time spent up to now is 14.8 secs Computing kpt #: 167 total cpu time spent up to now is 14.9 secs Computing kpt #: 168 total cpu time spent up to now is 15.0 secs Computing kpt #: 169 total cpu time spent up to now is 15.1 secs Computing kpt #: 170 total cpu time spent up to now is 15.1 secs Computing kpt #: 171 total cpu time spent up to now is 15.2 secs Computing kpt #: 172 total cpu time spent up to now is 15.3 secs Computing kpt #: 173 total cpu time spent up to now is 15.4 secs Computing kpt #: 174 total cpu time spent up to now is 15.4 secs Computing kpt #: 175 total cpu time spent up to now is 15.5 secs Computing kpt #: 176 total cpu time spent up to now is 15.6 secs Computing kpt #: 177 total cpu time spent up to now is 15.7 secs Computing kpt #: 178 total cpu time spent up to now is 15.8 secs Computing kpt #: 179 total cpu time spent up to now is 15.8 secs Computing kpt #: 180 total cpu time spent up to now is 15.9 secs Computing kpt #: 181 total cpu time spent up to now is 16.0 secs Computing kpt #: 182 total cpu time spent up to now is 16.0 secs Computing kpt #: 183 total cpu time spent up to now is 16.1 secs Computing kpt #: 184 total cpu time spent up to now is 16.2 secs Computing kpt #: 185 total cpu time spent up to now is 16.2 secs Computing kpt #: 186 total cpu time spent up to now is 16.3 secs Computing kpt #: 187 total cpu time spent up to now is 16.4 secs Computing kpt #: 188 total cpu time spent up to now is 16.4 secs Computing kpt #: 189 total cpu time spent up to now is 16.5 secs Computing kpt #: 190 total cpu time spent up to now is 16.5 secs Computing kpt #: 191 total cpu time spent up to now is 16.6 secs Computing kpt #: 192 total cpu time spent up to now is 16.6 secs Computing kpt #: 193 total cpu time spent up to now is 16.7 secs Computing kpt #: 194 total cpu time spent up to now is 16.8 secs Computing kpt #: 195 total cpu time spent up to now is 16.8 secs Computing kpt #: 196 total cpu time spent up to now is 16.9 secs Computing kpt #: 197 total cpu time spent up to now is 16.9 secs Computing kpt #: 198 total cpu time spent up to now is 17.0 secs Computing kpt #: 199 total cpu time spent up to now is 17.1 secs Computing kpt #: 200 total cpu time spent up to now is 17.1 secs Computing kpt #: 201 total cpu time spent up to now is 17.2 secs Computing kpt #: 202 total cpu time spent up to now is 17.2 secs Computing kpt #: 203 total cpu time spent up to now is 17.3 secs Computing kpt #: 204 total cpu time spent up to now is 17.3 secs Computing kpt #: 205 total cpu time spent up to now is 17.4 secs Computing kpt #: 206 total cpu time spent up to now is 17.5 secs Computing kpt #: 207 total cpu time spent up to now is 17.5 secs Computing kpt #: 208 total cpu time spent up to now is 17.6 secs Computing kpt #: 209 total cpu time spent up to now is 17.6 secs Computing kpt #: 210 total cpu time spent up to now is 17.7 secs Computing kpt #: 211 total cpu time spent up to now is 17.7 secs Computing kpt #: 212 total cpu time spent up to now is 17.8 secs Computing kpt #: 213 total cpu time spent up to now is 17.9 secs Computing kpt #: 214 total cpu time spent up to now is 17.9 secs Computing kpt #: 215 total cpu time spent up to now is 18.0 secs Computing kpt #: 216 total cpu time spent up to now is 18.0 secs Computing kpt #: 217 total cpu time spent up to now is 18.1 secs Computing kpt #: 218 total cpu time spent up to now is 18.2 secs Computing kpt #: 219 total cpu time spent up to now is 18.2 secs Computing kpt #: 220 total cpu time spent up to now is 18.3 secs Computing kpt #: 221 total cpu time spent up to now is 18.4 secs Computing kpt #: 222 total cpu time spent up to now is 18.5 secs Computing kpt #: 223 total cpu time spent up to now is 18.6 secs Computing kpt #: 224 total cpu time spent up to now is 18.7 secs Computing kpt #: 225 total cpu time spent up to now is 18.7 secs Computing kpt #: 226 total cpu time spent up to now is 18.8 secs Computing kpt #: 227 total cpu time spent up to now is 18.9 secs Computing kpt #: 228 total cpu time spent up to now is 19.0 secs Computing kpt #: 229 total cpu time spent up to now is 19.1 secs Computing kpt #: 230 total cpu time spent up to now is 19.2 secs Computing kpt #: 231 total cpu time spent up to now is 19.3 secs Computing kpt #: 232 total cpu time spent up to now is 19.4 secs Computing kpt #: 233 total cpu time spent up to now is 19.4 secs Computing kpt #: 234 total cpu time spent up to now is 19.5 secs Computing kpt #: 235 total cpu time spent up to now is 19.6 secs Computing kpt #: 236 total cpu time spent up to now is 19.7 secs Computing kpt #: 237 total cpu time spent up to now is 19.8 secs Computing kpt #: 238 total cpu time spent up to now is 19.8 secs Computing kpt #: 239 total cpu time spent up to now is 19.9 secs Computing kpt #: 240 total cpu time spent up to now is 20.0 secs Computing kpt #: 241 total cpu time spent up to now is 20.1 secs Computing kpt #: 242 total cpu time spent up to now is 20.2 secs Computing kpt #: 243 total cpu time spent up to now is 20.3 secs Computing kpt #: 244 total cpu time spent up to now is 20.3 secs Computing kpt #: 245 total cpu time spent up to now is 20.4 secs Computing kpt #: 246 total cpu time spent up to now is 20.5 secs Computing kpt #: 247 total cpu time spent up to now is 20.6 secs Computing kpt #: 248 total cpu time spent up to now is 20.7 secs Computing kpt #: 249 total cpu time spent up to now is 20.7 secs Computing kpt #: 250 total cpu time spent up to now is 20.8 secs Computing kpt #: 251 total cpu time spent up to now is 20.9 secs Computing kpt #: 252 total cpu time spent up to now is 20.9 secs Computing kpt #: 253 total cpu time spent up to now is 21.0 secs Computing kpt #: 254 total cpu time spent up to now is 21.1 secs Computing kpt #: 255 total cpu time spent up to now is 21.1 secs Computing kpt #: 256 total cpu time spent up to now is 21.2 secs Computing kpt #: 257 total cpu time spent up to now is 21.3 secs Computing kpt #: 258 total cpu time spent up to now is 21.3 secs Computing kpt #: 259 total cpu time spent up to now is 21.4 secs Computing kpt #: 260 total cpu time spent up to now is 21.5 secs Computing kpt #: 261 total cpu time spent up to now is 21.5 secs Computing kpt #: 262 total cpu time spent up to now is 21.6 secs Computing kpt #: 263 total cpu time spent up to now is 21.7 secs Computing kpt #: 264 total cpu time spent up to now is 21.7 secs Computing kpt #: 265 total cpu time spent up to now is 21.8 secs Computing kpt #: 266 total cpu time spent up to now is 21.8 secs Computing kpt #: 267 total cpu time spent up to now is 21.9 secs Computing kpt #: 268 total cpu time spent up to now is 22.0 secs Computing kpt #: 269 total cpu time spent up to now is 22.1 secs Computing kpt #: 270 total cpu time spent up to now is 22.1 secs Computing kpt #: 271 total cpu time spent up to now is 22.2 secs Computing kpt #: 272 total cpu time spent up to now is 22.3 secs Computing kpt #: 273 total cpu time spent up to now is 22.3 secs Computing kpt #: 274 total cpu time spent up to now is 22.4 secs Computing kpt #: 275 total cpu time spent up to now is 22.5 secs Computing kpt #: 276 total cpu time spent up to now is 22.6 secs Computing kpt #: 277 total cpu time spent up to now is 22.6 secs Computing kpt #: 278 total cpu time spent up to now is 22.7 secs Computing kpt #: 279 total cpu time spent up to now is 22.8 secs Computing kpt #: 280 total cpu time spent up to now is 22.9 secs Computing kpt #: 281 total cpu time spent up to now is 23.0 secs Computing kpt #: 282 total cpu time spent up to now is 23.0 secs Computing kpt #: 283 total cpu time spent up to now is 23.1 secs Computing kpt #: 284 total cpu time spent up to now is 23.2 secs Computing kpt #: 285 total cpu time spent up to now is 23.3 secs Computing kpt #: 286 total cpu time spent up to now is 23.4 secs Computing kpt #: 287 total cpu time spent up to now is 23.5 secs Computing kpt #: 288 total cpu time spent up to now is 23.5 secs Computing kpt #: 289 total cpu time spent up to now is 23.6 secs Computing kpt #: 290 total cpu time spent up to now is 23.7 secs Computing kpt #: 291 total cpu time spent up to now is 23.7 secs Computing kpt #: 292 total cpu time spent up to now is 23.8 secs Computing kpt #: 293 total cpu time spent up to now is 23.8 secs Computing kpt #: 294 total cpu time spent up to now is 23.9 secs Computing kpt #: 295 total cpu time spent up to now is 23.9 secs Computing kpt #: 296 total cpu time spent up to now is 24.0 secs Computing kpt #: 297 total cpu time spent up to now is 24.1 secs Computing kpt #: 298 total cpu time spent up to now is 24.1 secs Computing kpt #: 299 total cpu time spent up to now is 24.2 secs Computing kpt #: 300 total cpu time spent up to now is 24.2 secs Computing kpt #: 301 total cpu time spent up to now is 24.3 secs Computing kpt #: 302 total cpu time spent up to now is 24.4 secs Computing kpt #: 303 total cpu time spent up to now is 24.5 secs Computing kpt #: 304 total cpu time spent up to now is 24.6 secs Computing kpt #: 305 total cpu time spent up to now is 24.6 secs Computing kpt #: 306 total cpu time spent up to now is 24.7 secs Computing kpt #: 307 total cpu time spent up to now is 24.8 secs Computing kpt #: 308 total cpu time spent up to now is 24.9 secs Computing kpt #: 309 total cpu time spent up to now is 24.9 secs Computing kpt #: 310 total cpu time spent up to now is 25.0 secs Computing kpt #: 311 total cpu time spent up to now is 25.1 secs Computing kpt #: 312 total cpu time spent up to now is 25.2 secs Computing kpt #: 313 total cpu time spent up to now is 25.3 secs Computing kpt #: 314 total cpu time spent up to now is 25.4 secs Computing kpt #: 315 total cpu time spent up to now is 25.5 secs Computing kpt #: 316 total cpu time spent up to now is 25.6 secs Computing kpt #: 317 total cpu time spent up to now is 25.7 secs Computing kpt #: 318 total cpu time spent up to now is 25.8 secs Computing kpt #: 319 total cpu time spent up to now is 25.9 secs Computing kpt #: 320 total cpu time spent up to now is 26.0 secs Computing kpt #: 321 total cpu time spent up to now is 26.1 secs Computing kpt #: 322 total cpu time spent up to now is 26.2 secs Computing kpt #: 323 total cpu time spent up to now is 26.3 secs Computing kpt #: 324 total cpu time spent up to now is 26.4 secs Computing kpt #: 325 total cpu time spent up to now is 26.5 secs Computing kpt #: 326 total cpu time spent up to now is 26.7 secs Computing kpt #: 327 total cpu time spent up to now is 26.8 secs Computing kpt #: 328 total cpu time spent up to now is 27.0 secs Computing kpt #: 329 total cpu time spent up to now is 27.1 secs Computing kpt #: 330 total cpu time spent up to now is 27.2 secs Computing kpt #: 331 total cpu time spent up to now is 27.3 secs Computing kpt #: 332 total cpu time spent up to now is 27.4 secs Computing kpt #: 333 total cpu time spent up to now is 27.5 secs Computing kpt #: 334 total cpu time spent up to now is 27.6 secs Computing kpt #: 335 total cpu time spent up to now is 27.7 secs Computing kpt #: 336 total cpu time spent up to now is 27.7 secs Computing kpt #: 337 total cpu time spent up to now is 27.8 secs ethr = 6.25E-08, avg # of iterations = 15.4 total cpu time spent up to now is 27.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 893 PWs) bands (ev): -6.8646 -6.8646 -4.8208 -4.8208 -1.5629 -1.5629 4.5715 4.5715 4.7640 4.7640 5.9331 5.9331 6.2716 6.2716 6.2755 6.2755 6.4017 6.4017 6.5727 6.5727 8.4073 8.4073 8.5659 8.5659 k = 0.0106 0.0061-0.0000 ( 889 PWs) bands (ev): -6.8633 -6.8633 -4.8194 -4.8194 -1.5625 -1.5625 4.5598 4.5598 4.7515 4.7515 5.9257 5.9257 6.2332 6.2332 6.2966 6.2966 6.3588 6.3588 6.6498 6.6498 8.4096 8.4096 8.5674 8.5674 k = 0.0213 0.0123-0.0000 ( 887 PWs) bands (ev): -6.8594 -6.8594 -4.8155 -4.8155 -1.5615 -1.5615 4.5197 4.5197 4.7194 4.7194 5.8957 5.8957 6.1304 6.1304 6.3272 6.3272 6.3566 6.3566 6.7776 6.7776 8.4159 8.4159 8.5724 8.5724 k = 0.0319 0.0184-0.0000 ( 891 PWs) bands (ev): -6.8531 -6.8531 -4.8089 -4.8089 -1.5598 -1.5598 4.4460 4.4460 4.6814 4.6814 5.8187 5.8187 6.0358 6.0358 6.3062 6.3062 6.4463 6.4463 6.9074 6.9074 8.4245 8.4245 8.5825 8.5825 k = 0.0426 0.0246-0.0000 ( 895 PWs) bands (ev): -6.8442 -6.8442 -4.7996 -4.7996 -1.5575 -1.5575 4.3412 4.3412 4.6449 4.6449 5.6861 5.6861 5.9813 5.9813 6.2822 6.2822 6.5562 6.5562 7.0316 7.0316 8.4341 8.4341 8.6004 8.6004 k = 0.0532 0.0307-0.0000 ( 899 PWs) bands (ev): -6.8328 -6.8328 -4.7877 -4.7877 -1.5546 -1.5546 4.2141 4.2141 4.6085 4.6085 5.5238 5.5238 5.9449 5.9449 6.2552 6.2552 6.6774 6.6774 7.1471 7.1471 8.4443 8.4443 8.6278 8.6278 k = 0.0638 0.0369-0.0000 ( 903 PWs) bands (ev): -6.8189 -6.8189 -4.7732 -4.7732 -1.5512 -1.5512 4.0726 4.0726 4.5707 4.5707 5.3498 5.3498 5.9119 5.9119 6.2232 6.2232 6.8027 6.8027 7.2533 7.2533 8.4564 8.4564 8.6653 8.6653 k = 0.0745 0.0430-0.0000 ( 907 PWs) bands (ev): -6.8024 -6.8024 -4.7560 -4.7560 -1.5475 -1.5475 3.9224 3.9224 4.5306 4.5306 5.1693 5.1693 5.8777 5.8777 6.1867 6.1867 6.9255 6.9255 7.3498 7.3498 8.4738 8.4738 8.7119 8.7119 k = 0.0851 0.0491-0.0000 ( 909 PWs) bands (ev): -6.7834 -6.7834 -4.7362 -4.7362 -1.5435 -1.5435 3.7669 3.7669 4.4875 4.4875 4.9858 4.9858 5.8404 5.8404 6.1467 6.1467 7.0399 7.0399 7.4373 7.4373 8.5011 8.5011 8.7663 8.7663 k = 0.0957 0.0553-0.0000 ( 907 PWs) bands (ev): -6.7620 -6.7620 -4.7138 -4.7138 -1.5394 -1.5394 3.6087 3.6087 4.4416 4.4416 4.8004 4.8004 5.7996 5.7996 6.1031 6.1031 7.1415 7.1415 7.5166 7.5166 8.5426 8.5426 8.8268 8.8268 k = 0.1064 0.0614-0.0000 ( 907 PWs) bands (ev): -6.7380 -6.7380 -4.6887 -4.6887 -1.5355 -1.5355 3.4493 3.4493 4.3930 4.3930 4.6135 4.6135 5.7548 5.7548 6.0562 6.0562 7.2257 7.2257 7.5883 7.5883 8.6019 8.6019 8.8923 8.8923 k = 0.1170 0.0676-0.0000 ( 911 PWs) bands (ev): -6.7115 -6.7115 -4.6611 -4.6611 -1.5318 -1.5318 3.2897 3.2897 4.3422 4.3422 4.4259 4.4259 5.7060 5.7060 6.0065 6.0065 7.2902 7.2902 7.6531 7.6531 8.6810 8.6810 8.9614 8.9614 k = 0.1277 0.0737-0.0000 ( 911 PWs) bands (ev): -6.6826 -6.6826 -4.6309 -4.6309 -1.5287 -1.5287 3.1319 3.1319 4.2374 4.2374 4.2896 4.2896 5.6533 5.6533 5.9542 5.9542 7.3350 7.3350 7.7124 7.7124 8.7808 8.7808 9.0335 9.0335 k = 0.1383 0.0798-0.0000 ( 907 PWs) bands (ev): -6.6512 -6.6512 -4.5980 -4.5980 -1.5264 -1.5264 2.9763 2.9763 4.0496 4.0496 4.2355 4.2355 5.5968 5.5968 5.9005 5.9005 7.3623 7.3623 7.7665 7.7665 8.8973 8.8973 9.1079 9.1079 k = 0.1489 0.0860-0.0000 ( 903 PWs) bands (ev): -6.6174 -6.6174 -4.5626 -4.5626 -1.5252 -1.5252 2.8236 2.8236 3.8620 3.8620 4.1802 4.1802 5.5366 5.5366 5.8449 5.8449 7.3749 7.3749 7.8163 7.8163 9.0269 9.0269 9.1815 9.1815 k = 0.1596 0.0921-0.0000 ( 903 PWs) bands (ev): -6.5811 -6.5811 -4.5247 -4.5247 -1.5255 -1.5255 2.6746 2.6746 3.6751 3.6751 4.1242 4.1242 5.4728 5.4728 5.7882 5.7882 7.3758 7.3758 7.8618 7.8618 9.1648 9.1648 9.2544 9.2544 k = 0.1702 0.0983-0.0000 ( 907 PWs) bands (ev): -6.5425 -6.5425 -4.4842 -4.4842 -1.5277 -1.5277 2.5298 2.5298 3.4889 3.4889 4.0677 4.0677 5.4053 5.4053 5.7306 5.7306 7.3674 7.3674 7.9039 7.9039 9.3029 9.3029 9.3280 9.3280 k = 0.1809 0.1044-0.0000 ( 903 PWs) bands (ev): -6.5014 -6.5014 -4.4412 -4.4412 -1.5321 -1.5321 2.3903 2.3903 3.3041 3.3041 4.0107 4.0107 5.3347 5.3347 5.6731 5.6731 7.3531 7.3531 7.9427 7.9427 9.3843 9.3843 9.4491 9.4491 k = 0.1915 0.1106-0.0000 ( 899 PWs) bands (ev): -6.4580 -6.4580 -4.3957 -4.3957 -1.5392 -1.5392 2.2563 2.2563 3.1202 3.1202 3.9543 3.9543 5.2612 5.2612 5.6154 5.6154 7.3339 7.3339 7.9787 7.9787 9.4326 9.4326 9.5297 9.5297 k = 0.2021 0.1167-0.0000 ( 899 PWs) bands (ev): -6.4124 -6.4124 -4.3477 -4.3477 -1.5497 -1.5497 2.1286 2.1286 2.9376 2.9376 3.8983 3.8983 5.1849 5.1849 5.5580 5.5580 7.3111 7.3111 8.0114 8.0114 9.4512 9.4512 9.5689 9.5689 k = 0.2128 0.1228-0.0000 ( 899 PWs) bands (ev): -6.3644 -6.3644 -4.2973 -4.2973 -1.5639 -1.5639 2.0079 2.0079 2.7565 2.7565 3.8429 3.8429 5.1061 5.1061 5.5012 5.5012 7.2857 7.2857 8.0407 8.0407 9.4508 9.4508 9.6194 9.6194 k = 0.2234 0.1290-0.0000 ( 895 PWs) bands (ev): -6.3141 -6.3141 -4.2446 -4.2446 -1.5822 -1.5822 1.8947 1.8947 2.5772 2.5772 3.7883 3.7883 5.0260 5.0260 5.4455 5.4455 7.2581 7.2581 8.0671 8.0671 9.4460 9.4460 9.6716 9.6716 k = 0.2340 0.1351-0.0000 ( 895 PWs) bands (ev): -6.2618 -6.2618 -4.1895 -4.1895 -1.6054 -1.6054 1.7897 1.7897 2.3996 2.3996 3.7347 3.7347 4.9429 4.9429 5.3907 5.3907 7.2293 7.2293 8.0894 8.0894 9.4418 9.4418 9.7209 9.7209 k = 0.2447 0.1413-0.0000 ( 891 PWs) bands (ev): -6.2072 -6.2072 -4.1320 -4.1320 -1.6337 -1.6337 1.6935 1.6935 2.2240 2.2240 3.6825 3.6825 4.8581 4.8581 5.3375 5.3375 7.1995 7.1995 8.1077 8.1077 9.4411 9.4411 9.7662 9.7662 k = 0.2553 0.1474-0.0000 ( 889 PWs) bands (ev): -6.1505 -6.1505 -4.0722 -4.0722 -1.6676 -1.6676 1.6064 1.6064 2.0497 2.0497 3.6314 3.6314 4.7717 4.7717 5.2854 5.2854 7.1688 7.1688 8.1219 8.1219 9.4449 9.4449 9.8068 9.8068 k = 0.2660 0.1536-0.0000 ( 889 PWs) bands (ev): -6.0919 -6.0919 -4.0103 -4.0103 -1.7073 -1.7073 1.5288 1.5288 1.8783 1.8783 3.5818 3.5818 4.6843 4.6843 5.2348 5.2348 7.1377 7.1377 8.1318 8.1318 9.4545 9.4545 9.8423 9.8423 k = 0.2766 0.1597-0.0000 ( 893 PWs) bands (ev): -6.0313 -6.0313 -3.9461 -3.9461 -1.7532 -1.7532 1.4607 1.4607 1.7091 1.7091 3.5337 3.5337 4.5961 4.5961 5.1858 5.1858 7.1055 7.1055 8.1376 8.1376 9.4700 9.4700 9.8730 9.8730 k = 0.2872 0.1658-0.0000 ( 891 PWs) bands (ev): -5.9688 -5.9688 -3.8799 -3.8799 -1.8050 -1.8050 1.4023 1.4023 1.5429 1.5429 3.4873 3.4873 4.5074 4.5074 5.1386 5.1386 7.0741 7.0741 8.1393 8.1393 9.4919 9.4919 9.8996 9.8996 k = 0.2979 0.1720-0.0000 ( 895 PWs) bands (ev): -5.9046 -5.9046 -3.8118 -3.8118 -1.8627 -1.8627 1.3494 1.3494 1.3834 1.3834 3.4427 3.4427 4.4185 4.4185 5.0930 5.0930 7.0427 7.0427 8.1373 8.1373 9.5199 9.5199 9.9208 9.9208 k = 0.3085 0.1781-0.0000 ( 895 PWs) bands (ev): -5.8388 -5.8388 -3.7418 -3.7418 -1.9261 -1.9261 1.2148 1.2148 1.3180 1.3180 3.3999 3.3999 4.3297 4.3297 5.0496 5.0496 7.0117 7.0117 8.1321 8.1321 9.5540 9.5540 9.9386 9.9386 k = 0.3191 0.1843-0.0000 ( 893 PWs) bands (ev): -5.7714 -5.7714 -3.6700 -3.6700 -1.9947 -1.9947 1.0574 1.0574 1.2875 1.2875 3.3591 3.3591 4.2414 4.2414 5.0082 5.0082 6.9811 6.9811 8.1242 8.1242 9.5937 9.5937 9.9529 9.9529 k = 0.3298 0.1904-0.0000 ( 893 PWs) bands (ev): -5.7027 -5.7027 -3.5967 -3.5967 -2.0681 -2.0681 0.9024 0.9024 1.2661 1.2661 3.3203 3.3203 4.1537 4.1537 4.9689 4.9689 6.9512 6.9512 8.1139 8.1139 9.6384 9.6384 9.9641 9.9641 k = 0.3404 0.1965-0.0000 ( 893 PWs) bands (ev): -5.6328 -5.6328 -3.5219 -3.5219 -2.1456 -2.1456 0.7508 0.7508 1.2529 1.2529 3.2835 3.2835 4.0672 4.0672 4.9318 4.9318 6.9220 6.9220 8.1019 8.1019 9.6874 9.6874 9.9722 9.9722 k = 0.3511 0.2027-0.0000 ( 897 PWs) bands (ev): -5.5621 -5.5621 -3.4461 -3.4461 -2.2264 -2.2264 0.6026 0.6026 1.2469 1.2469 3.2488 3.2488 3.9818 3.9818 4.8966 4.8966 6.8939 6.8939 8.0885 8.0885 9.7396 9.7396 9.9673 9.9673 k = 0.3617 0.2088-0.0000 ( 891 PWs) bands (ev): -5.4906 -5.4906 -3.3693 -3.3693 -2.3097 -2.3097 0.4586 0.4586 1.2473 1.2473 3.2164 3.2164 3.8987 3.8987 4.8639 4.8639 6.8672 6.8672 8.0745 8.0745 9.7935 9.7935 9.9447 9.9447 k = 0.3723 0.2150-0.0000 ( 895 PWs) bands (ev): -5.4189 -5.4189 -3.2920 -3.2920 -2.3947 -2.3947 0.3188 0.3188 1.2534 1.2534 3.1861 3.1861 3.8178 3.8178 4.8328 4.8328 6.8415 6.8415 8.0600 8.0600 9.8449 9.8449 9.9221 9.9221 k = 0.3830 0.2211-0.0000 ( 895 PWs) bands (ev): -5.3473 -5.3473 -3.2145 -3.2145 -2.4804 -2.4804 0.1837 0.1837 1.2642 1.2642 3.1581 3.1581 3.7396 3.7396 4.8047 4.8047 6.8173 6.8173 8.0456 8.0456 9.8784 9.8784 9.9121 9.9121 k = 0.3936 0.2273-0.0000 ( 899 PWs) bands (ev): -5.2763 -5.2763 -3.1376 -3.1376 -2.5660 -2.5660 0.0540 0.0540 1.2789 1.2789 3.1322 3.1322 3.6647 3.6647 4.7788 4.7788 6.7944 6.7944 8.0310 8.0310 9.8681 9.8681 9.9309 9.9309 k = 0.4043 0.2334-0.0000 ( 899 PWs) bands (ev): -5.2065 -5.2065 -3.0616 -3.0616 -2.6502 -2.6502 -0.0697 -0.0697 1.2965 1.2965 3.1087 3.1087 3.5937 3.5937 4.7554 4.7554 6.7735 6.7735 8.0175 8.0175 9.8503 9.8503 9.9444 9.9444 k = 0.4149 0.2395-0.0000 ( 900 PWs) bands (ev): -5.1386 -5.1386 -2.9875 -2.9875 -2.7320 -2.7320 -0.1866 -0.1866 1.3161 1.3161 3.0876 3.0876 3.5272 3.5272 4.7344 4.7344 6.7541 6.7541 8.0049 8.0049 9.8333 9.8333 9.9502 9.9502 k = 0.4255 0.2457-0.0000 ( 900 PWs) bands (ev): -5.0735 -5.0735 -2.9165 -2.9165 -2.8098 -2.8098 -0.2957 -0.2957 1.3367 1.3367 3.0689 3.0689 3.4659 3.4659 4.7157 4.7157 6.7371 6.7371 7.9933 7.9933 9.8180 9.8180 9.9523 9.9523 k = 0.4362 0.2518-0.0000 ( 904 PWs) bands (ev): -5.0125 -5.0125 -2.8851 -2.8851 -2.8472 -2.8472 -0.3957 -0.3957 1.3573 1.3573 3.0524 3.0524 3.4106 3.4106 4.6993 4.6993 6.7217 6.7217 7.9830 7.9830 9.8044 9.8044 9.9526 9.9526 k = 0.4468 0.2580-0.0000 ( 906 PWs) bands (ev): -4.9567 -4.9567 -2.9502 -2.9502 -2.7867 -2.7867 -0.4852 -0.4852 1.3770 1.3770 3.0384 3.0384 3.3621 3.3621 4.6856 4.6856 6.7089 6.7089 7.9732 7.9732 9.7930 9.7930 9.9522 9.9522 k = 0.4574 0.2641-0.0000 ( 906 PWs) bands (ev): -4.9076 -4.9076 -3.0081 -3.0081 -2.7324 -2.7324 -0.5624 -0.5624 1.3947 1.3947 3.0269 3.0269 3.3210 3.3210 4.6744 4.6744 6.6984 6.6984 7.9657 7.9657 9.7837 9.7837 9.9513 9.9513 k = 0.4681 0.2702-0.0000 ( 906 PWs) bands (ev): -4.8670 -4.8670 -3.0557 -3.0557 -2.6872 -2.6872 -0.6253 -0.6253 1.4097 1.4097 3.0177 3.0177 3.2882 3.2882 4.6656 4.6656 6.6901 6.6901 7.9598 7.9598 9.7764 9.7764 9.9505 9.9505 k = 0.4787 0.2764-0.0000 ( 904 PWs) bands (ev): -4.8364 -4.8364 -3.0915 -3.0915 -2.6530 -2.6530 -0.6721 -0.6721 1.4210 1.4210 3.0111 3.0111 3.2642 3.2642 4.6594 4.6594 6.6845 6.6845 7.9556 7.9556 9.7713 9.7713 9.9498 9.9498 k = 0.4894 0.2825-0.0000 ( 904 PWs) bands (ev): -4.8174 -4.8174 -3.1136 -3.1136 -2.6317 -2.6317 -0.7010 -0.7010 1.4280 1.4280 3.0072 3.0072 3.2496 3.2496 4.6556 4.6556 6.6809 6.6809 7.9530 7.9530 9.7682 9.7682 9.9493 9.9493 k = 0.5000 0.2887-0.0000 ( 908 PWs) bands (ev): -4.8110 -4.8110 -3.1211 -3.1211 -2.6243 -2.6243 -0.7108 -0.7108 1.4305 1.4305 3.0057 3.0057 3.2449 3.2449 4.6540 4.6540 6.6797 6.6797 7.9530 7.9530 9.7669 9.7669 9.9479 9.9479 k = 0.5000 0.2887-0.0000 ( 908 PWs) bands (ev): -4.8110 -4.8110 -3.1211 -3.1211 -2.6243 -2.6243 -0.7108 -0.7108 1.4305 1.4305 3.0057 3.0057 3.2449 3.2449 4.6540 4.6540 6.6797 6.6797 7.9530 7.9530 9.7669 9.7669 9.9479 9.9479 k = 0.4938 0.2994-0.0000 ( 900 PWs) bands (ev): -4.8096 -4.8096 -3.1216 -3.1216 -2.6228 -2.6228 -0.7113 -0.7113 1.4310 1.4310 2.9973 2.9973 3.2442 3.2442 4.6434 4.6434 6.6939 6.6939 7.9674 7.9674 9.6979 9.6979 10.0177 10.0177 k = 0.4877 0.3101-0.0000 ( 906 PWs) bands (ev): -4.8056 -4.8056 -3.1232 -3.1232 -2.6185 -2.6185 -0.7128 -0.7128 1.4323 1.4323 2.9722 2.9722 3.2417 3.2417 4.6107 4.6107 6.7359 6.7359 8.0086 8.0086 9.5777 9.5777 10.1326 10.1326 k = 0.4815 0.3208-0.0000 ( 902 PWs) bands (ev): -4.7988 -4.7988 -3.1258 -3.1258 -2.6111 -2.6111 -0.7152 -0.7152 1.4344 1.4344 2.9318 2.9318 3.2385 3.2385 4.5587 4.5587 6.8051 6.8051 8.0775 8.0775 9.4511 9.4511 10.2532 10.2532 k = 0.4753 0.3314-0.0000 ( 902 PWs) bands (ev): -4.7894 -4.7894 -3.1295 -3.1295 -2.6007 -2.6007 -0.7188 -0.7188 1.4372 1.4372 2.8781 2.8781 3.2340 3.2340 4.4899 4.4899 6.8982 6.8982 8.1692 8.1692 9.3220 9.3220 10.3719 10.3719 k = 0.4691 0.3421-0.0000 ( 898 PWs) bands (ev): -4.7773 -4.7773 -3.1343 -3.1343 -2.5874 -2.5874 -0.7235 -0.7235 1.4403 1.4403 2.8136 2.8136 3.2284 3.2284 4.4073 4.4073 7.0139 7.0139 8.2809 8.2809 9.1933 9.1933 10.4841 10.4841 k = 0.4630 0.3528-0.0000 ( 898 PWs) bands (ev): -4.7625 -4.7625 -3.1405 -3.1405 -2.5711 -2.5711 -0.7296 -0.7296 1.4434 1.4434 2.7414 2.7414 3.2215 3.2215 4.3138 4.3138 7.1489 7.1489 8.4090 8.4090 9.0657 9.0657 10.5765 10.5765 k = 0.4568 0.3635-0.0000 ( 898 PWs) bands (ev): -4.7450 -4.7450 -3.1482 -3.1482 -2.5519 -2.5519 -0.7372 -0.7372 1.4459 1.4459 2.6642 2.6642 3.2134 3.2134 4.2124 4.2124 7.3014 7.3014 8.5501 8.5501 8.9401 8.9401 10.6396 10.6396 k = 0.4506 0.3742-0.0000 ( 898 PWs) bands (ev): -4.7249 -4.7249 -3.1574 -3.1574 -2.5297 -2.5297 -0.7465 -0.7465 1.4471 1.4471 2.5851 2.5851 3.2037 3.2037 4.1058 4.1058 7.4691 7.4691 8.7009 8.7009 8.8174 8.8174 10.6947 10.6947 k = 0.4444 0.3849-0.0000 ( 898 PWs) bands (ev): -4.7021 -4.7021 -3.1684 -3.1684 -2.5045 -2.5045 -0.7577 -0.7577 1.4462 1.4462 2.5071 2.5071 3.1924 3.1924 3.9961 3.9961 7.6501 7.6501 8.6972 8.6972 8.8592 8.8592 10.7545 10.7545 k = 0.4383 0.3956-0.0000 ( 894 PWs) bands (ev): -4.6766 -4.6766 -3.1812 -3.1812 -2.4764 -2.4764 -0.7710 -0.7710 1.4421 1.4421 2.4329 2.4329 3.1793 3.1793 3.8856 3.8856 7.8427 7.8427 8.5817 8.5817 9.0207 9.0207 10.8233 10.8233 k = 0.4321 0.4063-0.0000 ( 894 PWs) bands (ev): -4.6485 -4.6485 -3.1961 -3.1961 -2.4453 -2.4453 -0.7867 -0.7867 1.4336 1.4336 2.3653 2.3653 3.1641 3.1641 3.7756 3.7756 8.0454 8.0454 8.4701 8.4701 9.1828 9.1828 10.9033 10.9033 k = 0.4259 0.4170-0.0000 ( 886 PWs) bands (ev): -4.6178 -4.6178 -3.2133 -3.2133 -2.4111 -2.4111 -0.8051 -0.8051 1.4195 1.4195 2.3068 2.3068 3.1467 3.1467 3.6679 3.6679 8.2575 8.2575 8.3633 8.3633 9.3433 9.3433 10.9985 10.9985 k = 0.4198 0.4277-0.0000 ( 890 PWs) bands (ev): -4.5845 -4.5845 -3.2332 -3.2332 -2.3742 -2.3742 -0.8264 -0.8264 1.3987 1.3987 2.2595 2.2595 3.1266 3.1266 3.5631 3.5631 8.2613 8.2613 8.4758 8.4758 9.4983 9.4983 11.1065 11.1065 k = 0.4136 0.4384-0.0000 ( 890 PWs) bands (ev): -4.5485 -4.5485 -3.2555 -3.2555 -2.3342 -2.3342 -0.8512 -0.8512 1.3711 1.3711 2.2249 2.2249 3.1037 3.1037 3.4626 3.4626 8.1636 8.1636 8.7046 8.7046 9.6461 9.6461 11.2309 11.2309 k = 0.4074 0.4491-0.0000 ( 890 PWs) bands (ev): -4.5100 -4.5100 -3.2808 -3.2808 -2.2913 -2.2913 -0.8793 -0.8793 1.3370 1.3370 2.2032 2.2032 3.0777 3.0777 3.3685 3.3685 8.0736 8.0736 8.9368 8.9368 9.7852 9.7852 11.3722 11.3722 k = 0.4012 0.4597-0.0000 ( 890 PWs) bands (ev): -4.4689 -4.4689 -3.3092 -3.3092 -2.2455 -2.2455 -0.9112 -0.9112 1.2978 1.2978 2.1939 2.1939 3.0482 3.0482 3.2811 3.2811 7.9898 7.9898 9.1740 9.1740 9.9148 9.9148 11.5266 11.5268 k = 0.3951 0.4704-0.0000 ( 886 PWs) bands (ev): -4.4252 -4.4252 -3.3409 -3.3409 -2.1966 -2.1966 -0.9471 -0.9471 1.2554 1.2554 2.1958 2.1958 3.0149 3.0149 3.2013 3.2013 7.9134 7.9134 9.4154 9.4154 10.0348 10.0348 11.5450 11.5450 k = 0.3889 0.4811-0.0000 ( 884 PWs) bands (ev): -4.3790 -4.3790 -3.3760 -3.3760 -2.1449 -2.1449 -0.9872 -0.9872 1.2115 1.2115 2.2074 2.2074 2.9775 2.9775 3.1298 3.1298 7.8441 7.8441 9.6599 9.6599 10.1466 10.1466 11.5163 11.5164 k = 0.3827 0.4918-0.0000 ( 886 PWs) bands (ev): -4.3303 -4.3303 -3.4147 -3.4147 -2.0902 -2.0902 -1.0318 -1.0318 1.1682 1.1682 2.2273 2.2273 2.9363 2.9363 3.0666 3.0666 7.7810 7.7810 9.9058 9.9058 10.2508 10.2508 11.4715 11.4715 k = 0.3765 0.5025-0.0000 ( 886 PWs) bands (ev): -4.2792 -4.2792 -3.4571 -3.4571 -2.0325 -2.0325 -1.0810 -1.0810 1.1270 1.1270 2.2541 2.2541 2.8927 2.8927 3.0108 3.0108 7.7254 7.7254 10.1506 10.1506 10.3509 10.3509 11.4197 11.4198 k = 0.3704 0.5132-0.0000 ( 886 PWs) bands (ev): -4.2256 -4.2256 -3.5031 -3.5031 -1.9719 -1.9719 -1.1346 -1.1346 1.0893 1.0893 2.2869 2.2869 2.8486 2.8486 2.9609 2.9609 7.6773 7.6773 10.3776 10.3776 10.4629 10.4629 11.3634 11.3634 k = 0.3642 0.5239-0.0000 ( 892 PWs) bands (ev): -4.1696 -4.1696 -3.5529 -3.5529 -1.9086 -1.9086 -1.1928 -1.1928 1.0561 1.0561 2.3247 2.3247 2.8049 2.8049 2.9157 2.9157 7.6364 7.6364 10.5090 10.5090 10.6625 10.6625 11.3035 11.3035 k = 0.3580 0.5346-0.0000 ( 890 PWs) bands (ev): -4.1113 -4.1113 -3.6063 -3.6063 -1.8422 -1.8422 -1.2553 -1.2553 1.0280 1.0280 2.3669 2.3669 2.7620 2.7620 2.8757 2.8757 7.6035 7.6035 10.5990 10.5990 10.8912 10.8912 11.2437 11.2437 k = 0.3519 0.5453-0.0000 ( 890 PWs) bands (ev): -4.0506 -4.0506 -3.6633 -3.6633 -1.7728 -1.7728 -1.3221 -1.3221 1.0058 1.0058 2.4128 2.4128 2.7183 2.7183 2.8424 2.8424 7.5780 7.5780 10.6825 10.6825 11.0807 11.0807 11.2111 11.2111 k = 0.3457 0.5560-0.0000 ( 889 PWs) bands (ev): -3.9877 -3.9877 -3.7237 -3.7237 -1.7007 -1.7007 -1.3928 -1.3928 0.9897 0.9897 2.4620 2.4620 2.6720 2.6720 2.8176 2.8176 7.5599 7.5599 10.7625 10.7625 11.0772 11.0772 11.3489 11.3489 k = 0.3395 0.5667-0.0000 ( 889 PWs) bands (ev): -3.9227 -3.9227 -3.7873 -3.7873 -1.6260 -1.6260 -1.4668 -1.4668 0.9800 0.9800 2.5138 2.5138 2.6222 2.6222 2.8025 2.8025 7.5492 7.5492 10.8377 10.8377 11.0138 11.0138 11.5042 11.5042 k = 0.3333 0.5774-0.0000 ( 885 PWs) bands (ev): -3.8632 -3.8632 -3.8463 -3.8463 -1.5609 -1.5609 -1.5316 -1.5316 0.9767 0.9767 2.5621 2.5621 2.5747 2.5747 2.7976 2.7976 7.5458 7.5458 10.8854 10.8854 10.9691 10.9691 11.5788 11.5788 k = 0.3333 0.5774-0.0000 ( 885 PWs) bands (ev): -3.8632 -3.8632 -3.8463 -3.8463 -1.5609 -1.5609 -1.5316 -1.5316 0.9767 0.9767 2.5621 2.5621 2.5747 2.5747 2.7976 2.7976 7.5458 7.5458 10.8854 10.8854 10.9691 10.9691 11.5788 11.5788 k = 0.3272 0.5667-0.0000 ( 885 PWs) bands (ev): -3.9252 -3.9252 -3.7848 -3.7848 -1.6288 -1.6288 -1.4638 -1.4638 0.9800 0.9800 2.5116 2.5116 2.6244 2.6244 2.8026 2.8026 7.5492 7.5492 10.8370 10.8370 11.0150 11.0150 11.5300 11.5300 k = 0.3210 0.5560-0.0000 ( 893 PWs) bands (ev): -3.9975 -3.9975 -3.7135 -3.7135 -1.7123 -1.7123 -1.3803 -1.3803 0.9896 0.9896 2.4529 2.4529 2.6800 2.6800 2.8180 2.8180 7.5593 7.5593 10.7596 10.7596 11.0845 11.0845 11.4490 11.4490 k = 0.3148 0.5453-0.0000 ( 893 PWs) bands (ev): -4.0723 -4.0723 -3.6401 -3.6401 -1.7984 -1.7984 -1.2934 -1.2934 1.0057 1.0057 2.3924 2.3924 2.7339 2.7339 2.8451 2.8451 7.5760 7.5760 10.6771 10.6771 11.1497 11.1497 11.3642 11.3642 k = 0.3086 0.5346-0.0000 ( 893 PWs) bands (ev): -4.1492 -4.1492 -3.5648 -3.5648 -1.8868 -1.8868 -1.2035 -1.2035 1.0279 1.0279 2.3306 2.3306 2.7838 2.7838 2.8855 2.8855 7.5990 7.5990 10.5920 10.5920 11.1788 11.1788 11.3057 11.3057 k = 0.3025 0.5239-0.0000 ( 893 PWs) bands (ev): -4.2280 -4.2280 -3.4877 -3.4877 -1.9767 -1.9767 -1.1107 -1.1107 1.0562 1.0562 2.2680 2.2680 2.8300 2.8300 2.9385 2.9385 7.6280 7.6280 10.5055 10.5055 11.1170 11.1170 11.3007 11.3007 k = 0.2963 0.5132-0.0000 ( 891 PWs) bands (ev): -4.3084 -4.3084 -3.4090 -3.4090 -2.0680 -2.0680 -1.0149 -1.0149 1.0902 1.0902 2.2051 2.2051 2.8751 2.8751 3.0004 3.0004 7.6625 7.6625 10.4178 10.4178 11.0187 11.0187 11.2163 11.2163 k = 0.2901 0.5025-0.0000 ( 891 PWs) bands (ev): -4.3900 -4.3900 -3.3287 -3.3287 -2.1603 -2.1603 -0.9161 -0.9161 1.1299 1.1299 2.1422 2.1422 2.9220 2.9220 3.0679 3.0679 7.7023 7.7023 10.3292 10.3292 10.9146 10.9146 11.1010 11.1010 k = 0.2840 0.4918-0.0000 ( 895 PWs) bands (ev): -4.4726 -4.4726 -3.2470 -3.2470 -2.2534 -2.2534 -0.8146 -0.8146 1.1749 1.1749 2.0797 2.0797 2.9721 2.9721 3.1394 3.1394 7.7464 7.7464 10.2400 10.2400 10.8082 10.8082 10.9805 10.9805 k = 0.2778 0.4811-0.0000 ( 889 PWs) bands (ev): -4.5559 -4.5559 -3.1641 -3.1641 -2.3468 -2.3468 -0.7099 -0.7099 1.2251 1.2251 2.0183 2.0183 3.0261 3.0261 3.2137 3.2137 7.7957 7.7957 10.1507 10.1507 10.7017 10.7017 10.8602 10.8602 k = 0.2716 0.4704-0.0000 ( 889 PWs) bands (ev): -4.6397 -4.6397 -3.0801 -3.0801 -2.4402 -2.4402 -0.6025 -0.6025 1.2801 1.2801 1.9582 1.9582 3.0840 3.0840 3.2901 3.2901 7.8492 7.8492 10.0613 10.0613 10.5955 10.5955 10.7398 10.7398 k = 0.2654 0.4597-0.0000 ( 889 PWs) bands (ev): -4.7237 -4.7237 -2.9953 -2.9953 -2.5335 -2.5335 -0.4922 -0.4922 1.3398 1.3398 1.8999 1.8999 3.1458 3.1458 3.3684 3.3684 7.9064 7.9064 9.9721 9.9721 10.4904 10.4904 10.6210 10.6210 k = 0.2593 0.4491-0.0000 ( 893 PWs) bands (ev): -4.8078 -4.8078 -2.9099 -2.9099 -2.6264 -2.6264 -0.3790 -0.3790 1.4038 1.4038 1.8438 1.8438 3.2114 3.2114 3.4483 3.4483 7.9669 7.9669 9.8832 9.8832 10.3869 10.3869 10.5043 10.5043 k = 0.2531 0.4384-0.0000 ( 893 PWs) bands (ev): -4.8916 -4.8916 -2.8247 -2.8247 -2.7181 -2.7181 -0.2629 -0.2629 1.4720 1.4720 1.7904 1.7904 3.2805 3.2805 3.5296 3.5296 8.0300 8.0300 9.7949 9.7949 10.2853 10.2853 10.3906 10.3906 k = 0.2469 0.4277-0.0000 ( 893 PWs) bands (ev): -4.9751 -4.9751 -2.8122 -2.8122 -2.7360 -2.7360 -0.1439 -0.1439 1.5439 1.5439 1.7403 1.7403 3.3531 3.3531 3.6121 3.6121 8.0953 8.0953 9.7074 9.7074 10.1859 10.1859 10.2802 10.2802 k = 0.2407 0.4170-0.0000 ( 893 PWs) bands (ev): -5.0579 -5.0579 -2.9018 -2.9018 -2.6512 -2.6512 -0.0221 -0.0221 1.6181 1.6181 1.6952 1.6952 3.4287 3.4287 3.6957 3.6957 8.1619 8.1619 9.6208 9.6208 10.0886 10.0886 10.1741 10.1741 k = 0.2346 0.4063-0.0000 ( 897 PWs) bands (ev): -5.1401 -5.1401 -2.9911 -2.9911 -2.5660 -2.5660 0.1025 0.1025 1.6448 1.6448 1.7052 1.7052 3.5073 3.5073 3.7800 3.7800 8.2287 8.2287 9.5353 9.5353 9.9931 9.9931 10.0729 10.0729 k = 0.2284 0.3956-0.0000 ( 897 PWs) bands (ev): -5.2213 -5.2213 -3.0793 -3.0793 -2.4815 -2.4815 0.2299 0.2299 1.6091 1.6091 1.7854 1.7854 3.5887 3.5887 3.8652 3.8652 8.2949 8.2949 9.4509 9.4509 9.8991 9.8991 9.9790 9.9790 k = 0.2222 0.3849-0.0000 ( 897 PWs) bands (ev): -5.3015 -5.3015 -3.1660 -3.1660 -2.3983 -2.3983 0.3602 0.3602 1.5761 1.5761 1.8711 1.8711 3.6725 3.6725 3.9510 3.9510 8.3590 8.3590 9.3678 9.3678 9.8060 9.8060 9.8937 9.8937 k = 0.2160 0.3742-0.0000 ( 897 PWs) bands (ev): -5.3804 -5.3804 -3.2513 -3.2513 -2.3167 -2.3167 0.4933 0.4933 1.5484 1.5484 1.9600 1.9600 3.7587 3.7587 4.0372 4.0372 8.4191 8.4191 9.2862 9.2862 9.7136 9.7136 9.8188 9.8188 k = 0.2099 0.3635-0.0000 ( 903 PWs) bands (ev): -5.4581 -5.4581 -3.3350 -3.3350 -2.2373 -2.2373 0.6290 0.6290 1.5266 1.5266 2.0517 2.0517 3.8469 3.8469 4.1236 4.1236 8.4714 8.4714 9.2054 9.2054 9.6208 9.6208 9.7551 9.7551 k = 0.2037 0.3528-0.0000 ( 903 PWs) bands (ev): -5.5344 -5.5344 -3.4169 -3.4169 -2.1604 -2.1604 0.7677 0.7677 1.5115 1.5115 2.1461 2.1461 3.9370 3.9370 4.2103 4.2103 8.5166 8.5166 9.1269 9.1269 9.5329 9.5329 9.7052 9.7052 k = 0.1975 0.3421-0.0000 ( 899 PWs) bands (ev): -5.6091 -5.6091 -3.4969 -3.4969 -2.0867 -2.0867 0.9095 0.9095 1.5035 1.5035 2.2427 2.2427 4.0290 4.0290 4.2972 4.2972 8.5508 8.5508 9.0502 9.0502 9.4459 9.4459 9.6712 9.6712 k = 0.1914 0.3314-0.0000 ( 903 PWs) bands (ev): -5.6823 -5.6823 -3.5751 -3.5751 -2.0164 -2.0164 1.0535 1.0535 1.5034 1.5034 2.3412 2.3412 4.1218 4.1218 4.3831 4.3831 8.5699 8.5699 8.9750 8.9750 9.3615 9.3615 9.6530 9.6530 k = 0.1852 0.3208-0.0000 ( 907 PWs) bands (ev): -5.7537 -5.7537 -3.6513 -3.6513 -1.9503 -1.9503 1.2000 1.2000 1.5115 1.5115 2.4417 2.4417 4.2158 4.2158 4.4691 4.4691 8.5735 8.5735 8.9019 8.9019 9.2802 9.2802 9.6518 9.6518 k = 0.1790 0.3101-0.0000 ( 909 PWs) bands (ev): -5.8233 -5.8233 -3.7255 -3.7255 -1.8885 -1.8885 1.3492 1.3492 1.5284 1.5284 2.5437 2.5437 4.3105 4.3105 4.5547 4.5547 8.5617 8.5617 8.8306 8.8306 9.2022 9.2022 9.6664 9.6664 k = 0.1728 0.2994-0.0000 ( 909 PWs) bands (ev): -5.8910 -5.8910 -3.7975 -3.7975 -1.8315 -1.8315 1.5003 1.5003 1.5553 1.5553 2.6470 2.6470 4.4058 4.4058 4.6398 4.6398 8.5364 8.5364 8.7611 8.7611 9.1275 9.1275 9.6940 9.6940 k = 0.1667 0.2887-0.0000 ( 909 PWs) bands (ev): -5.9568 -5.9568 -3.8674 -3.8674 -1.7796 -1.7796 1.5880 1.5880 1.6574 1.6574 2.7514 2.7514 4.5013 4.5013 4.7243 4.7243 8.5000 8.5000 8.6930 8.6930 9.0562 9.0562 9.7308 9.7308 k = 0.1605 0.2780-0.0000 ( 905 PWs) bands (ev): -6.0207 -6.0207 -3.9350 -3.9350 -1.7328 -1.7328 1.6338 1.6338 1.8140 1.8140 2.8567 2.8567 4.5967 4.5967 4.8081 4.8081 8.4552 8.4552 8.6262 8.6262 8.9892 8.9892 9.7727 9.7727 k = 0.1543 0.2673-0.0000 ( 901 PWs) bands (ev): -6.0824 -6.0824 -4.0004 -4.0004 -1.6914 -1.6914 1.6886 1.6886 1.9735 1.9735 2.9623 2.9623 4.6915 4.6915 4.8913 4.8913 8.4046 8.4046 8.5605 8.5605 8.9253 8.9253 9.8154 9.8154 k = 0.1481 0.2566-0.0000 ( 901 PWs) bands (ev): -6.1421 -6.1421 -4.0634 -4.0634 -1.6553 -1.6553 1.7531 1.7531 2.1356 2.1356 3.0681 3.0681 4.7849 4.7849 4.9737 4.9737 8.3491 8.3491 8.4955 8.4955 8.8644 8.8644 9.8537 9.8537 k = 0.1420 0.2459-0.0000 ( 893 PWs) bands (ev): -6.1997 -6.1997 -4.1240 -4.1240 -1.6245 -1.6245 1.8270 1.8270 2.3004 2.3004 3.1738 3.1738 4.8772 4.8772 5.0557 5.0557 8.2916 8.2916 8.4314 8.4314 8.8081 8.8081 9.8860 9.8860 k = 0.1358 0.2352-0.0000 ( 897 PWs) bands (ev): -6.2551 -6.2551 -4.1823 -4.1823 -1.5985 -1.5985 1.9101 1.9101 2.4672 2.4672 3.2789 3.2789 4.9667 4.9667 5.1370 5.1370 8.2319 8.2319 8.3680 8.3680 8.7554 8.7554 9.9051 9.9051 k = 0.1296 0.2245-0.0000 ( 899 PWs) bands (ev): -6.3082 -6.3082 -4.2383 -4.2383 -1.5773 -1.5773 2.0023 2.0023 2.6363 2.6363 3.3830 3.3830 5.0535 5.0535 5.2181 5.2181 8.1706 8.1706 8.3053 8.3053 8.7066 8.7066 9.9086 9.9086 k = 0.1235 0.2138-0.0000 ( 895 PWs) bands (ev): -6.3590 -6.3590 -4.2917 -4.2917 -1.5602 -1.5602 2.1030 2.1030 2.8078 2.8078 3.4859 3.4859 5.1376 5.1376 5.2993 5.2993 8.1082 8.1082 8.2432 8.2432 8.6623 8.6623 9.8957 9.8957 k = 0.1173 0.2031-0.0000 ( 899 PWs) bands (ev): -6.4076 -6.4076 -4.3428 -4.3428 -1.5471 -1.5471 2.2118 2.2118 2.9812 2.9812 3.5871 3.5871 5.2173 5.2173 5.3799 5.3799 8.0440 8.0440 8.1812 8.1812 8.6217 8.6217 9.8614 9.8614 k = 0.1111 0.1925-0.0000 ( 903 PWs) bands (ev): -6.4538 -6.4538 -4.3913 -4.3913 -1.5375 -1.5375 2.3280 2.3280 3.1567 3.1567 3.6861 3.6861 5.2930 5.2930 5.4602 5.4602 7.9781 7.9781 8.1199 8.1199 8.5855 8.5855 9.8075 9.8075 k = 0.1049 0.1818-0.0000 ( 909 PWs) bands (ev): -6.4977 -6.4977 -4.4373 -4.4373 -1.5308 -1.5308 2.4513 2.4513 3.3337 3.3337 3.7826 3.7826 5.3642 5.3642 5.5394 5.5394 7.9095 7.9095 8.0589 8.0589 8.5526 8.5526 9.7352 9.7352 k = 0.0988 0.1711-0.0000 ( 913 PWs) bands (ev): -6.5392 -6.5392 -4.4807 -4.4807 -1.5267 -1.5267 2.5808 2.5808 3.5126 3.5126 3.8760 3.8760 5.4317 5.4317 5.6176 5.6176 7.8384 7.8384 7.9982 7.9982 8.5249 8.5249 9.6468 9.6468 k = 0.0926 0.1604-0.0000 ( 913 PWs) bands (ev): -6.5783 -6.5783 -4.5217 -4.5217 -1.5248 -1.5248 2.7163 2.7163 3.6933 3.6933 3.9661 3.9661 5.4955 5.4955 5.6940 5.6940 7.7637 7.7637 7.9372 7.9372 8.5016 8.5016 9.5461 9.5461 k = 0.0864 0.1497-0.0000 ( 909 PWs) bands (ev): -6.6149 -6.6149 -4.5600 -4.5600 -1.5246 -1.5246 2.8574 2.8574 3.8754 3.8754 4.0523 4.0523 5.5556 5.5556 5.7681 5.7681 7.6842 7.6842 7.8757 7.8757 8.4824 8.4824 9.4369 9.4369 k = 0.0802 0.1390-0.0000 ( 913 PWs) bands (ev): -6.6491 -6.6491 -4.5958 -4.5958 -1.5259 -1.5259 3.0026 3.0026 4.0588 4.0588 4.1342 4.1342 5.6120 5.6120 5.8391 5.8391 7.5991 7.5991 7.8124 7.8124 8.4669 8.4669 9.3230 9.3230 k = 0.0741 0.1283-0.0000 ( 909 PWs) bands (ev): -6.6808 -6.6808 -4.6289 -4.6289 -1.5283 -1.5283 3.1517 3.1517 4.2112 4.2112 4.2433 4.2433 5.6651 5.6651 5.9073 5.9073 7.5076 7.5076 7.7474 7.7474 8.4557 8.4557 9.2089 9.2089 k = 0.0679 0.1176-0.0000 ( 905 PWs) bands (ev): -6.7100 -6.7100 -4.6595 -4.6595 -1.5315 -1.5315 3.3040 3.3040 4.2839 4.2839 4.4282 4.4282 5.7146 5.7146 5.9710 5.9710 7.4086 7.4086 7.6798 7.6798 8.4480 8.4480 9.0979 9.0979 k = 0.0617 0.1069-0.0000 ( 905 PWs) bands (ev): -6.7367 -6.7367 -4.6874 -4.6874 -1.5352 -1.5352 3.4587 3.4587 4.3507 4.3507 4.6135 4.6135 5.7609 5.7609 6.0306 6.0306 7.3016 7.3016 7.6079 7.6079 8.4437 8.4437 8.9918 8.9918 k = 0.0556 0.0962-0.0000 ( 907 PWs) bands (ev): -6.7609 -6.7609 -4.7127 -4.7127 -1.5392 -1.5392 3.6141 3.6141 4.4122 4.4122 4.7988 4.7988 5.8034 5.8034 6.0853 6.0853 7.1871 7.1871 7.5309 7.5309 8.4417 8.4417 8.8960 8.8960 k = 0.0494 0.0855-0.0000 ( 903 PWs) bands (ev): -6.7826 -6.7826 -4.7353 -4.7353 -1.5433 -1.5433 3.7695 3.7695 4.4681 4.4681 4.9832 4.9832 5.8429 5.8429 6.1351 6.1351 7.0666 7.0666 7.4479 7.4479 8.4412 8.4412 8.8111 8.8111 k = 0.0432 0.0748-0.0000 ( 903 PWs) bands (ev): -6.8018 -6.8018 -4.7553 -4.7553 -1.5473 -1.5473 3.9228 3.9228 4.5185 4.5185 5.1659 5.1659 5.8789 5.8789 6.1797 6.1797 6.9399 6.9399 7.3574 7.3574 8.4414 8.4414 8.7385 8.7385 k = 0.0370 0.0642-0.0000 ( 899 PWs) bands (ev): -6.8184 -6.8184 -4.7727 -4.7727 -1.5511 -1.5511 4.0718 4.0718 4.5639 4.5639 5.3460 5.3460 5.9125 5.9125 6.2192 6.2192 6.8107 6.8107 7.2586 7.2586 8.4409 8.4409 8.6793 8.6793 k = 0.0309 0.0535-0.0000 ( 899 PWs) bands (ev): -6.8325 -6.8325 -4.7874 -4.7874 -1.5545 -1.5545 4.2126 4.2126 4.6048 4.6048 5.5201 5.5201 5.9447 5.9447 6.2529 6.2529 6.6820 6.6820 7.1509 7.1509 8.4381 8.4381 8.6339 8.6339 k = 0.0247 0.0428-0.0000 ( 895 PWs) bands (ev): -6.8440 -6.8440 -4.7994 -4.7994 -1.5574 -1.5574 4.3396 4.3396 4.6431 4.6431 5.6830 5.6830 5.9807 5.9807 6.2814 6.2814 6.5589 6.5589 7.0343 7.0343 8.4323 8.4323 8.6025 8.6025 k = 0.0185 0.0321-0.0000 ( 897 PWs) bands (ev): -6.8530 -6.8530 -4.8087 -4.8087 -1.5598 -1.5598 4.4447 4.4447 4.6802 4.6802 5.8166 5.8166 6.0344 6.0344 6.3049 6.3049 6.4478 6.4478 6.9093 6.9093 8.4240 8.4240 8.5828 8.5828 k = 0.0123 0.0214-0.0000 ( 889 PWs) bands (ev): -6.8594 -6.8594 -4.8154 -4.8154 -1.5615 -1.5615 4.5190 4.5190 4.7186 4.7186 5.8950 5.8950 6.1292 6.1292 6.3268 6.3268 6.3574 6.3574 6.7790 6.7790 8.4159 8.4159 8.5724 8.5724 k = 0.0062 0.0107-0.0000 ( 889 PWs) bands (ev): -6.8632 -6.8632 -4.8194 -4.8194 -1.5625 -1.5625 4.5596 4.5596 4.7513 4.7513 5.9257 5.9257 6.2328 6.2328 6.2968 6.2968 6.3586 6.3586 6.6504 6.6504 8.4097 8.4097 8.5674 8.5674 k = 0.0000 0.0000 0.0000 ( 893 PWs) bands (ev): -6.8646 -6.8646 -4.8208 -4.8208 -1.5629 -1.5629 4.5715 4.5715 4.7640 4.7640 5.9331 5.9331 6.2716 6.2716 6.2755 6.2755 6.4017 6.4017 6.5727 6.5727 8.4073 8.4073 8.5659 8.5659 k = 0.0000 0.0000 0.0000 ( 893 PWs) bands (ev): -6.8646 -6.8646 -4.8208 -4.8208 -1.5629 -1.5629 4.5715 4.5715 4.7640 4.7640 5.9331 5.9331 6.2716 6.2716 6.2755 6.2755 6.4017 6.4017 6.5727 6.5727 8.4073 8.4073 8.5659 8.5659 k = 0.0000 0.0000 0.0125 ( 893 PWs) bands (ev): -6.8633 -6.8633 -4.8254 -4.8254 -1.5555 -1.5555 4.5727 4.5727 4.7652 4.7652 5.8822 5.8822 6.2420 6.2420 6.2769 6.2769 6.3986 6.3986 6.6468 6.6468 8.4103 8.4103 8.5689 8.5689 k = 0.0000 0.0000 0.0251 ( 893 PWs) bands (ev): -6.8593 -6.8593 -4.8393 -4.8393 -1.5333 -1.5333 4.5762 4.5762 4.7687 4.7687 5.7493 5.7493 6.2035 6.2035 6.2812 6.2812 6.3892 6.3892 6.7990 6.7990 8.4194 8.4194 8.5780 8.5780 k = 0.0000 0.0000 0.0376 ( 893 PWs) bands (ev): -6.8527 -6.8527 -4.8621 -4.8621 -1.4969 -1.4969 4.5820 4.5820 4.7746 4.7746 5.5734 5.5734 6.1741 6.1741 6.2884 6.2884 6.3739 6.3739 6.9710 6.9710 8.4343 8.4343 8.5929 8.5929 k = 0.0000 0.0000 0.0501 ( 899 PWs) bands (ev): -6.8435 -6.8435 -4.8930 -4.8930 -1.4468 -1.4468 4.5901 4.5901 4.7828 4.7828 5.3779 5.3779 6.1466 6.1466 6.2970 6.2970 6.3527 6.3527 7.1438 7.1438 8.4552 8.4552 8.6133 8.6133 k = 0.0000 0.0000 0.0627 ( 899 PWs) bands (ev): -6.8316 -6.8316 -4.9314 -4.9314 -1.3837 -1.3837 4.6006 4.6006 4.7934 4.7934 5.1742 5.1742 6.1173 6.1173 6.3099 6.3099 6.3263 6.3263 7.3086 7.3086 8.4820 8.4820 8.6391 8.6391 k = 0.0000 0.0000 0.0752 ( 899 PWs) bands (ev): -6.8171 -6.8171 -4.9764 -4.9764 -1.3085 -1.3085 4.6133 4.6133 4.8063 4.8063 4.9661 4.9661 6.0848 6.0848 6.2951 6.2951 6.3256 6.3256 7.4576 7.4576 8.5148 8.5148 8.6697 8.6697 k = 0.0000 0.0000 0.0877 ( 899 PWs) bands (ev): -6.8000 -6.8000 -5.0272 -5.0272 -1.2222 -1.2222 4.6284 4.6284 4.7555 4.7555 4.8215 4.8215 6.0487 6.0487 6.2595 6.2595 6.3441 6.3441 7.5836 7.5836 8.5535 8.5535 8.7048 8.7048 k = 0.0000 0.0000 0.1003 ( 893 PWs) bands (ev): -6.7802 -6.7802 -5.0827 -5.0827 -1.1257 -1.1257 4.5449 4.5449 4.6457 4.6457 4.8390 4.8390 6.0096 6.0096 6.2203 6.2203 6.3655 6.3655 7.6805 7.6805 8.5975 8.5975 8.7440 8.7440 k = 0.0000 0.0000 0.1128 ( 893 PWs) bands (ev): -6.7579 -6.7579 -5.1421 -5.1421 -1.0197 -1.0197 4.3327 4.3327 4.6652 4.6652 4.8587 4.8587 5.9672 5.9672 6.1775 6.1775 6.3897 6.3897 7.7434 7.7434 8.6449 8.6449 8.7868 8.7868 k = 0.0000 0.0000 0.1253 ( 882 PWs) bands (ev): -6.7330 -6.7330 -5.2048 -5.2048 -0.9051 -0.9051 4.1207 4.1207 4.6870 4.6870 4.8807 4.8807 5.9222 5.9222 6.1320 6.1320 6.4165 6.4165 7.7743 7.7743 8.6950 8.6950 8.8332 8.8332 k = 0.0000 0.0000 0.1378 ( 888 PWs) bands (ev): -6.7056 -6.7056 -5.2698 -5.2698 -0.7828 -0.7828 3.9090 3.9090 4.7109 4.7109 4.9049 4.9049 5.8740 5.8740 6.0831 6.0831 6.4463 6.4463 7.7780 7.7780 8.7460 8.7460 8.8821 8.8821 k = 0.0000 0.0000 0.1504 ( 900 PWs) bands (ev): -6.6757 -6.6757 -5.3367 -5.3367 -0.6533 -0.6533 3.6976 3.6976 4.7364 4.7364 4.9306 4.9306 5.8239 5.8239 6.0323 6.0323 6.4786 6.4786 7.7604 7.7604 8.7976 8.7976 8.9327 8.9327 k = 0.0000 0.0000 0.1629 ( 900 PWs) bands (ev): -6.6432 -6.6432 -5.4048 -5.4048 -0.5172 -0.5172 3.4878 3.4878 4.7646 4.7646 4.9591 4.9591 5.7733 5.7733 5.9809 5.9809 6.5138 6.5138 7.7274 7.7274 8.8518 8.8518 8.9865 8.9865 k = 0.0000 0.0000 0.1754 ( 900 PWs) bands (ev): -6.6082 -6.6082 -5.4736 -5.4736 -0.3750 -0.3750 3.2792 3.2792 4.7949 4.7949 4.9897 4.9897 5.7216 5.7216 5.9284 5.9284 6.5516 6.5516 7.6833 7.6833 8.9076 8.9076 9.0423 9.0423 k = 0.0000 0.0000 0.1880 ( 900 PWs) bands (ev): -6.5707 -6.5707 -5.5427 -5.5427 -0.2273 -0.2273 3.0721 3.0721 4.8273 4.8273 5.0224 5.0224 5.6690 5.6690 5.8750 5.8750 6.5921 6.5921 7.6313 7.6313 8.9652 8.9652 9.1000 9.1000 k = 0.0000 0.0000 0.2005 ( 900 PWs) bands (ev): -6.5308 -6.5308 -5.6118 -5.6118 -0.0744 -0.0744 2.8666 2.8666 4.8616 4.8616 5.0571 5.0571 5.6162 5.6162 5.8215 5.8215 6.6352 6.6352 7.5740 7.5740 9.0243 9.0243 9.1593 9.1593 k = 0.0000 0.0000 0.2130 ( 900 PWs) bands (ev): -6.4885 -6.4885 -5.6804 -5.6804 0.0834 0.0834 2.6628 2.6628 4.8978 4.8978 5.0938 5.0938 5.5630 5.5630 5.7674 5.7674 6.6808 6.6808 7.5131 7.5131 9.0849 9.0849 9.2201 9.2201 k = 0.0000 0.0000 0.2256 ( 900 PWs) bands (ev): -6.4439 -6.4439 -5.7483 -5.7483 0.2456 0.2456 2.4610 2.4610 4.9360 4.9360 5.1323 5.1323 5.5098 5.5098 5.7135 5.7135 6.7288 6.7288 7.4499 7.4499 9.1470 9.1470 9.2823 9.2823 k = 0.0000 0.0000 0.2381 ( 900 PWs) bands (ev): -6.3969 -6.3969 -5.8152 -5.8152 0.4121 0.4121 2.2612 2.2612 4.9759 4.9759 5.1727 5.1727 5.4568 5.4568 5.6598 5.6598 6.7793 6.7793 7.3854 7.3854 9.2103 9.2103 9.3458 9.3458 k = 0.0000 0.0000 0.2506 ( 906 PWs) bands (ev): -6.3477 -6.3477 -5.8811 -5.8811 0.5824 0.5824 2.0637 2.0637 5.0175 5.0175 5.2149 5.2149 5.4043 5.4043 5.6065 5.6065 6.8319 6.8319 7.3185 7.3185 9.2747 9.2747 9.4103 9.4103 k = 0.0000 0.0000 0.2632 ( 906 PWs) bands (ev): -6.2962 -6.2962 -5.9455 -5.9455 0.7566 0.7566 1.8686 1.8686 5.0608 5.0608 5.2587 5.2587 5.3524 5.3524 5.5539 5.5539 6.8869 6.8869 7.2535 7.2535 9.3402 9.3402 9.4759 9.4759 k = 0.0000 0.0000 0.2757 ( 894 PWs) bands (ev): -6.2425 -6.2425 -6.0084 -6.0084 0.9343 0.9343 1.6760 1.6760 5.1070 5.1070 5.3017 5.3017 5.3053 5.3053 5.5026 5.5026 6.9439 6.9439 7.1892 7.1892 9.4083 9.4083 9.5442 9.5442 k = 0.0000 0.0000 0.2882 ( 894 PWs) bands (ev): -6.1869 -6.1869 -6.0697 -6.0697 1.1154 1.1154 1.4860 1.4860 5.1533 5.1533 5.2517 5.2517 5.3523 5.3523 5.4519 5.4519 7.0028 7.0028 7.1257 7.1257 9.4754 9.4754 9.6107 9.6107 k = 0.0000 0.0000 0.3008 ( 882 PWs) bands (ev): -6.1293 -6.1293 -6.1291 -6.1291 1.2995 1.2995 1.2996 1.2996 5.2027 5.2027 5.2028 5.2028 5.4023 5.4023 5.4024 5.4024 7.0635 7.0635 7.0637 7.0637 9.5434 9.5434 9.5435 9.5435 k = 0.0000 0.0000 0.3008 ( 882 PWs) bands (ev): -6.1293 -6.1293 -6.1291 -6.1291 1.2995 1.2995 1.2996 1.2996 5.2027 5.2027 5.2028 5.2028 5.4023 5.4023 5.4024 5.4024 7.0635 7.0635 7.0637 7.0637 9.5434 9.5434 9.5435 9.5435 k = 0.0106 0.0061 0.3008 ( 894 PWs) bands (ev): -6.1280 -6.1280 -6.1279 -6.1279 1.2987 1.2987 1.2987 1.2987 5.1914 5.1914 5.1915 5.1915 5.3901 5.3901 5.3902 5.3902 7.0818 7.0818 7.0819 7.0819 9.5436 9.5436 9.5437 9.5437 k = 0.0213 0.0123 0.3008 ( 898 PWs) bands (ev): -6.1243 -6.1243 -6.1241 -6.1241 1.2972 1.2972 1.2972 1.2972 5.1576 5.1576 5.1578 5.1578 5.3607 5.3607 5.3608 5.3608 7.1341 7.1341 7.1343 7.1343 9.5441 9.5441 9.5443 9.5443 k = 0.0319 0.0184 0.3008 ( 902 PWs) bands (ev): -6.1180 -6.1180 -6.1178 -6.1178 1.2946 1.2946 1.2946 1.2946 5.0970 5.0970 5.0971 5.0971 5.3236 5.3236 5.3238 5.3238 7.2141 7.2141 7.2142 7.2142 9.5412 9.5412 9.5413 9.5413 k = 0.0426 0.0246 0.3008 ( 902 PWs) bands (ev): -6.1091 -6.1091 -6.1089 -6.1089 1.2907 1.2907 1.2908 1.2908 5.0098 5.0098 5.0099 5.0099 5.2865 5.2865 5.2866 5.2866 7.3138 7.3138 7.3139 7.3139 9.5318 9.5318 9.5319 9.5319 k = 0.0532 0.0307 0.3008 ( 894 PWs) bands (ev): -6.0977 -6.0977 -6.0975 -6.0975 1.2855 1.2855 1.2856 1.2856 4.9020 4.9020 4.9022 4.9022 5.2502 5.2502 5.2503 5.2503 7.4259 7.4259 7.4261 7.4261 9.5174 9.5174 9.5175 9.5175 k = 0.0638 0.0369 0.3008 ( 900 PWs) bands (ev): -6.0838 -6.0838 -6.0836 -6.0836 1.2785 1.2785 1.2785 1.2785 4.7798 4.7798 4.7799 4.7799 5.2125 5.2125 5.2126 5.2126 7.5430 7.5430 7.5432 7.5432 9.4992 9.4992 9.4994 9.4994 k = 0.0745 0.0430 0.3008 ( 900 PWs) bands (ev): -6.0674 -6.0674 -6.0672 -6.0672 1.2694 1.2694 1.2695 1.2695 4.6500 4.6500 4.6502 4.6502 5.1727 5.1727 5.1729 5.1729 7.6593 7.6593 7.6595 7.6595 9.4837 9.4837 9.4838 9.4838 k = 0.0851 0.0491 0.3008 ( 904 PWs) bands (ev): -6.0485 -6.0485 -6.0483 -6.0483 1.2579 1.2579 1.2579 1.2579 4.5161 4.5161 4.5163 4.5163 5.1299 5.1299 5.1301 5.1301 7.7690 7.7690 7.7692 7.7692 9.4745 9.4745 9.4746 9.4746 k = 0.0957 0.0553 0.3008 ( 908 PWs) bands (ev): -6.0271 -6.0271 -6.0269 -6.0269 1.2434 1.2434 1.2434 1.2434 4.3813 4.3813 4.3814 4.3814 5.0845 5.0845 5.0846 5.0846 7.8664 7.8664 7.8665 7.8665 9.4774 9.4774 9.4775 9.4775 k = 0.1064 0.0614 0.3008 ( 906 PWs) bands (ev): -6.0032 -6.0032 -6.0030 -6.0030 1.2254 1.2254 1.2254 1.2254 4.2477 4.2477 4.2479 4.2479 5.0370 5.0370 5.0372 5.0372 7.9464 7.9464 7.9466 7.9466 9.4964 9.4964 9.4965 9.4965 k = 0.1170 0.0676 0.3008 ( 910 PWs) bands (ev): -5.9768 -5.9768 -5.9767 -5.9767 1.2032 1.2032 1.2033 1.2033 4.1173 4.1173 4.1174 4.1174 4.9872 4.9872 4.9874 4.9874 8.0051 8.0051 8.0053 8.0053 9.5339 9.5339 9.5340 9.5340 k = 0.1277 0.0737 0.3008 ( 910 PWs) bands (ev): -5.9480 -5.9480 -5.9478 -5.9478 1.1762 1.1762 1.1763 1.1763 3.9916 3.9916 3.9917 3.9917 4.9357 4.9357 4.9359 4.9359 8.0407 8.0407 8.0408 8.0408 9.5906 9.5906 9.5907 9.5907 k = 0.1383 0.0798 0.3008 ( 910 PWs) bands (ev): -5.9167 -5.9167 -5.9166 -5.9166 1.1437 1.1437 1.1437 1.1437 3.8721 3.8721 3.8722 3.8722 4.8827 4.8827 4.8829 4.8829 8.0539 8.0539 8.0540 8.0540 9.6640 9.6640 9.6641 9.6641 k = 0.1489 0.0860 0.3008 ( 906 PWs) bands (ev): -5.8831 -5.8831 -5.8830 -5.8830 1.1049 1.1049 1.1049 1.1049 3.7600 3.7600 3.7602 3.7602 4.8286 4.8286 4.8288 4.8288 8.0473 8.0473 8.0474 8.0474 9.7490 9.7490 9.7491 9.7491 k = 0.1596 0.0921 0.3008 ( 906 PWs) bands (ev): -5.8471 -5.8471 -5.8469 -5.8469 1.0591 1.0591 1.0592 1.0592 3.6564 3.6564 3.6565 3.6565 4.7737 4.7737 4.7739 4.7739 8.0247 8.0247 8.0248 8.0248 9.8372 9.8372 9.8373 9.8373 k = 0.1702 0.0983 0.3008 ( 910 PWs) bands (ev): -5.8086 -5.8086 -5.8085 -5.8085 1.0058 1.0058 1.0059 1.0059 3.5621 3.5621 3.5622 3.5622 4.7180 4.7180 4.7182 4.7182 7.9896 7.9896 7.9898 7.9898 9.9199 9.9199 9.9201 9.9201 k = 0.1809 0.1044 0.3008 ( 906 PWs) bands (ev): -5.7679 -5.7679 -5.7678 -5.7678 0.9445 0.9445 0.9446 0.9446 3.4780 3.4780 3.4782 3.4782 4.6625 4.6625 4.6627 4.6627 7.9455 7.9455 7.9457 7.9457 9.9884 9.9884 9.9885 9.9885 k = 0.1915 0.1106 0.3008 ( 910 PWs) bands (ev): -5.7248 -5.7248 -5.7247 -5.7247 0.8749 0.8749 0.8750 0.8750 3.4042 3.4042 3.4044 3.4044 4.6068 4.6068 4.6070 4.6070 7.8945 7.8945 7.8946 7.8946 10.0323 10.0323 10.0324 10.0324 k = 0.2021 0.1167 0.3008 ( 910 PWs) bands (ev): -5.6795 -5.6795 -5.6794 -5.6794 0.7972 0.7972 0.7973 0.7973 3.3413 3.3413 3.3415 3.3415 4.5516 4.5516 4.5518 4.5518 7.8391 7.8391 7.8392 7.8392 10.0481 10.0481 10.0482 10.0482 k = 0.2128 0.1228 0.3008 ( 906 PWs) bands (ev): -5.6320 -5.6320 -5.6318 -5.6318 0.7116 0.7116 0.7117 0.7117 3.2892 3.2892 3.2893 3.2893 4.4970 4.4970 4.4972 4.4972 7.7813 7.7813 7.7814 7.7814 10.0347 10.0347 10.0348 10.0348 k = 0.2234 0.1290 0.3008 ( 906 PWs) bands (ev): -5.5823 -5.5823 -5.5821 -5.5821 0.6186 0.6186 0.6187 0.6187 3.2473 3.2473 3.2474 3.2474 4.4432 4.4432 4.4434 4.4434 7.7214 7.7214 7.7216 7.7216 9.9950 9.9950 9.9951 9.9951 k = 0.2340 0.1351 0.3008 ( 906 PWs) bands (ev): -5.5304 -5.5304 -5.5303 -5.5303 0.5188 0.5188 0.5189 0.5189 3.2150 3.2150 3.2151 3.2151 4.3903 4.3903 4.3905 4.3905 7.6607 7.6607 7.6609 7.6609 9.9351 9.9351 9.9352 9.9352 k = 0.2447 0.1413 0.3008 ( 902 PWs) bands (ev): -5.4765 -5.4765 -5.4764 -5.4764 0.4130 0.4130 0.4131 0.4131 3.1918 3.1918 3.1919 3.1919 4.3386 4.3386 4.3388 4.3388 7.6001 7.6001 7.6002 7.6002 9.8605 9.8605 9.8606 9.8606 k = 0.2553 0.1474 0.3008 ( 906 PWs) bands (ev): -5.4207 -5.4207 -5.4205 -5.4205 0.3020 0.3020 0.3021 0.3021 3.1766 3.1766 3.1767 3.1767 4.2882 4.2882 4.2883 4.2883 7.5395 7.5395 7.5396 7.5396 9.7739 9.7739 9.7740 9.7740 k = 0.2660 0.1536 0.3008 ( 906 PWs) bands (ev): -5.3629 -5.3629 -5.3628 -5.3628 0.1869 0.1869 0.1870 0.1870 3.1689 3.1689 3.1690 3.1690 4.2391 4.2391 4.2393 4.2393 7.4799 7.4799 7.4801 7.4801 9.6819 9.6819 9.6820 9.6820 k = 0.2766 0.1597 0.3008 ( 902 PWs) bands (ev): -5.3033 -5.3033 -5.3032 -5.3032 0.0683 0.0683 0.0684 0.0684 3.1676 3.1676 3.1677 3.1677 4.1917 4.1917 4.1918 4.1918 7.4215 7.4215 7.4216 7.4216 9.5857 9.5857 9.5857 9.5857 k = 0.2872 0.1658 0.3008 ( 902 PWs) bands (ev): -5.2420 -5.2420 -5.2419 -5.2419 -0.0527 -0.0527 -0.0526 -0.0526 3.1721 3.1721 3.1721 3.1721 4.1457 4.1457 4.1459 4.1459 7.3651 7.3651 7.3652 7.3652 9.4870 9.4870 9.4871 9.4871 k = 0.2979 0.1720 0.3008 ( 902 PWs) bands (ev): -5.1791 -5.1791 -5.1790 -5.1790 -0.1754 -0.1754 -0.1753 -0.1753 3.1814 3.1814 3.1814 3.1814 4.1017 4.1017 4.1018 4.1018 7.3098 7.3098 7.3099 7.3099 9.3873 9.3873 9.3874 9.3874 k = 0.3085 0.1781 0.3008 ( 902 PWs) bands (ev): -5.1148 -5.1148 -5.1147 -5.1147 -0.2991 -0.2991 -0.2990 -0.2990 3.1948 3.1948 3.1949 3.1949 4.0594 4.0594 4.0596 4.0596 7.2563 7.2563 7.2564 7.2564 9.2878 9.2878 9.2879 9.2879 k = 0.3191 0.1843 0.3008 ( 902 PWs) bands (ev): -5.0492 -5.0492 -5.0491 -5.0491 -0.4231 -0.4231 -0.4230 -0.4230 3.2117 3.2117 3.2118 3.2118 4.0191 4.0191 4.0193 4.0193 7.2048 7.2048 7.2049 7.2049 9.1895 9.1895 9.1895 9.1895 k = 0.3298 0.1904 0.3008 ( 906 PWs) bands (ev): -4.9826 -4.9826 -4.9825 -4.9825 -0.5466 -0.5466 -0.5465 -0.5465 3.2315 3.2315 3.2315 3.2315 3.9808 3.9808 3.9810 3.9810 7.1554 7.1554 7.1555 7.1555 9.0923 9.0923 9.0924 9.0924 k = 0.3404 0.1965 0.3008 ( 902 PWs) bands (ev): -4.9151 -4.9151 -4.9149 -4.9149 -0.6690 -0.6690 -0.6689 -0.6689 3.2535 3.2535 3.2536 3.2536 3.9446 3.9446 3.9448 3.9448 7.1084 7.1084 7.1085 7.1085 8.9990 8.9990 8.9991 8.9991 k = 0.3511 0.2027 0.3008 ( 898 PWs) bands (ev): -4.8470 -4.8470 -4.8469 -4.8469 -0.7897 -0.7897 -0.7896 -0.7896 3.2772 3.2772 3.2773 3.2773 3.9106 3.9106 3.9108 3.9108 7.0637 7.0637 7.0638 7.0638 8.9091 8.9091 8.9092 8.9092 k = 0.3617 0.2088 0.3008 ( 898 PWs) bands (ev): -4.7787 -4.7787 -4.7786 -4.7786 -0.9081 -0.9081 -0.9080 -0.9080 3.3020 3.3020 3.3021 3.3021 3.8788 3.8788 3.8789 3.8789 7.0214 7.0214 7.0215 7.0215 8.8224 8.8224 8.8224 8.8224 k = 0.3723 0.2150 0.3008 ( 898 PWs) bands (ev): -4.7105 -4.7105 -4.7104 -4.7104 -1.0235 -1.0235 -1.0234 -1.0234 3.3274 3.3274 3.3275 3.3275 3.8492 3.8492 3.8493 3.8493 6.9816 6.9816 6.9817 6.9817 8.7399 8.7399 8.7400 8.7400 k = 0.3830 0.2211 0.3008 ( 902 PWs) bands (ev): -4.6430 -4.6430 -4.6429 -4.6429 -1.1353 -1.1353 -1.1352 -1.1352 3.3529 3.3529 3.3530 3.3530 3.8219 3.8219 3.8220 3.8220 6.9439 6.9439 6.9440 6.9440 8.6613 8.6613 8.6614 8.6614 k = 0.3936 0.2273 0.3008 ( 902 PWs) bands (ev): -4.5766 -4.5766 -4.5764 -4.5764 -1.2427 -1.2427 -1.2425 -1.2425 3.3780 3.3780 3.3781 3.3781 3.7970 3.7970 3.7971 3.7971 6.9095 6.9095 6.9096 6.9096 8.5889 8.5889 8.5889 8.5889 k = 0.4043 0.2334 0.3008 ( 896 PWs) bands (ev): -4.5118 -4.5118 -4.5117 -4.5117 -1.3447 -1.3447 -1.3446 -1.3446 3.4023 3.4023 3.4024 3.4024 3.7745 3.7745 3.7747 3.7747 6.8780 6.8780 6.8780 6.8780 8.5225 8.5225 8.5226 8.5226 k = 0.4149 0.2395 0.3008 ( 896 PWs) bands (ev): -4.4496 -4.4496 -4.4495 -4.4495 -1.4407 -1.4407 -1.4406 -1.4406 3.4253 3.4253 3.4254 3.4254 3.7545 3.7545 3.7546 3.7546 6.8494 6.8494 6.8494 6.8494 8.4615 8.4615 8.4616 8.4616 k = 0.4255 0.2457 0.3008 ( 898 PWs) bands (ev): -4.3908 -4.3908 -4.3907 -4.3907 -1.5296 -1.5296 -1.5295 -1.5295 3.4465 3.4465 3.4466 3.4466 3.7370 3.7370 3.7371 3.7371 6.8234 6.8234 6.8234 6.8234 8.4068 8.4068 8.4068 8.4068 k = 0.4362 0.2518 0.3008 ( 902 PWs) bands (ev): -4.3364 -4.3364 -4.3363 -4.3363 -1.6104 -1.6104 -1.6103 -1.6103 3.4655 3.4655 3.4656 3.4656 3.7219 3.7219 3.7220 3.7220 6.8004 6.8004 6.8005 6.8005 8.3577 8.3577 8.3577 8.3577 k = 0.4468 0.2580 0.3008 ( 902 PWs) bands (ev): -4.2874 -4.2874 -4.2872 -4.2872 -1.6818 -1.6818 -1.6817 -1.6817 3.4821 3.4821 3.4821 3.4821 3.7094 3.7094 3.7095 3.7095 6.7811 6.7811 6.7812 6.7812 8.3166 8.3166 8.3167 8.3167 k = 0.4574 0.2641 0.3008 ( 906 PWs) bands (ev): -4.2450 -4.2450 -4.2449 -4.2449 -1.7426 -1.7426 -1.7425 -1.7425 3.4959 3.4959 3.4959 3.4959 3.6994 3.6994 3.6995 3.6995 6.7648 6.7648 6.7649 6.7649 8.2825 8.2825 8.2826 8.2826 k = 0.4681 0.2702 0.3008 ( 906 PWs) bands (ev): -4.2104 -4.2104 -4.2103 -4.2103 -1.7916 -1.7916 -1.7914 -1.7914 3.5067 3.5067 3.5067 3.5067 3.6918 3.6918 3.6920 3.6920 6.7523 6.7523 6.7523 6.7523 8.2559 8.2559 8.2559 8.2559 k = 0.4787 0.2764 0.3008 ( 900 PWs) bands (ev): -4.1847 -4.1847 -4.1846 -4.1846 -1.8274 -1.8274 -1.8273 -1.8273 3.5145 3.5145 3.5146 3.5146 3.6866 3.6866 3.6868 3.6868 6.7438 6.7438 6.7439 6.7439 8.2381 8.2381 8.2381 8.2381 k = 0.4894 0.2825 0.3008 ( 900 PWs) bands (ev): -4.1690 -4.1690 -4.1688 -4.1688 -1.8494 -1.8494 -1.8493 -1.8493 3.5192 3.5192 3.5192 3.5192 3.6836 3.6836 3.6837 3.6837 6.7384 6.7384 6.7384 6.7384 8.2266 8.2266 8.2266 8.2266 k = 0.5000 0.2887 0.3008 ( 900 PWs) bands (ev): -4.1636 -4.1636 -4.1635 -4.1635 -1.8568 -1.8568 -1.8567 -1.8567 3.5207 3.5207 3.5207 3.5207 3.6825 3.6825 3.6827 3.6827 6.7366 6.7366 6.7366 6.7366 8.2227 8.2227 8.2228 8.2228 k = 0.5000 0.2887 0.3008 ( 900 PWs) bands (ev): -4.1636 -4.1636 -4.1635 -4.1635 -1.8568 -1.8568 -1.8567 -1.8567 3.5207 3.5207 3.5207 3.5207 3.6825 3.6825 3.6827 3.6827 6.7366 6.7366 6.7366 6.7366 8.2227 8.2227 8.2228 8.2228 k = 0.4938 0.2994 0.3008 ( 900 PWs) bands (ev): -4.1626 -4.1626 -4.1622 -4.1622 -1.8576 -1.8576 -1.8564 -1.8564 3.4967 3.4967 3.5106 3.5106 3.6810 3.6810 3.7010 3.7010 6.7416 6.7416 6.7487 6.7487 8.2272 8.2272 8.2297 8.2297 k = 0.4877 0.3101 0.3008 ( 900 PWs) bands (ev): -4.1593 -4.1593 -4.1586 -4.1586 -1.8589 -1.8589 -1.8564 -1.8564 3.4496 3.4496 3.4684 3.4684 3.6948 3.6948 3.7255 3.7255 6.7632 6.7632 6.7772 6.7772 8.2432 8.2432 8.2482 8.2482 k = 0.4815 0.3208 0.3008 ( 900 PWs) bands (ev): -4.1537 -4.1537 -4.1526 -4.1526 -1.8607 -1.8607 -1.8569 -1.8569 3.3874 3.3874 3.4054 3.4054 3.7139 3.7139 3.7493 3.7493 6.7996 6.7996 6.8200 6.8200 8.2716 8.2716 8.2789 8.2789 k = 0.4753 0.3314 0.3008 ( 904 PWs) bands (ev): -4.1458 -4.1458 -4.1444 -4.1444 -1.8631 -1.8631 -1.8580 -1.8580 3.3136 3.3136 3.3285 3.3285 3.7334 3.7334 3.7708 3.7708 6.8477 6.8477 6.8738 6.8738 8.3131 8.3131 8.3224 8.3224 k = 0.4691 0.3421 0.3008 ( 908 PWs) bands (ev): -4.1357 -4.1357 -4.1339 -4.1339 -1.8661 -1.8661 -1.8597 -1.8597 3.2301 3.2301 3.2413 3.2413 3.7520 3.7520 3.7901 3.7901 6.9044 6.9044 6.9352 6.9352 8.3687 8.3687 8.3797 8.3797 k = 0.4630 0.3528 0.3008 ( 908 PWs) bands (ev): -4.1233 -4.1233 -4.1211 -4.1211 -1.8698 -1.8698 -1.8621 -1.8621 3.1393 3.1393 3.1465 3.1465 3.7697 3.7697 3.8078 3.8078 6.9663 6.9663 7.0009 7.0009 8.4409 8.4409 8.4531 8.4531 k = 0.4568 0.3635 0.3008 ( 910 PWs) bands (ev): -4.1088 -4.1088 -4.1062 -4.1062 -1.8742 -1.8742 -1.8652 -1.8652 3.0426 3.0426 3.0461 3.0461 3.7866 3.7866 3.8246 3.8246 7.0296 7.0296 7.0668 7.0668 8.5302 8.5302 8.5430 8.5430 k = 0.4506 0.3742 0.3008 ( 906 PWs) bands (ev): -4.0921 -4.0921 -4.0891 -4.0891 -1.8796 -1.8796 -1.8692 -1.8692 2.9419 2.9419 2.9420 2.9420 3.8031 3.8031 3.8407 3.8407 7.0911 7.0911 7.1300 7.1300 8.6386 8.6386 8.6512 8.6512 k = 0.4444 0.3849 0.3008 ( 902 PWs) bands (ev): -4.0734 -4.0734 -4.0699 -4.0699 -1.8860 -1.8860 -1.8743 -1.8743 2.8358 2.8358 2.8389 2.8389 3.8193 3.8193 3.8566 3.8566 7.1484 7.1484 7.1881 7.1881 8.7638 8.7638 8.7755 8.7755 k = 0.4383 0.3956 0.3008 ( 898 PWs) bands (ev): -4.0526 -4.0526 -4.0487 -4.0487 -1.8936 -1.8936 -1.8805 -1.8805 2.7289 2.7289 2.7348 2.7348 3.8357 3.8357 3.8726 3.8726 7.2015 7.2015 7.2411 7.2411 8.9069 8.9069 8.9172 8.9172 k = 0.4321 0.4063 0.3008 ( 898 PWs) bands (ev): -4.0300 -4.0300 -4.0257 -4.0257 -1.9025 -1.9025 -1.8880 -1.8880 2.6227 2.6227 2.6312 2.6312 3.8520 3.8520 3.8887 3.8887 7.2477 7.2477 7.2867 7.2867 9.0657 9.0657 9.0741 9.0741 k = 0.4259 0.4170 0.3008 ( 900 PWs) bands (ev): -4.0057 -4.0057 -4.0008 -4.0008 -1.9129 -1.9129 -1.8970 -1.8970 2.5184 2.5184 2.5292 2.5292 3.8684 3.8684 3.9049 3.9049 7.2880 7.2880 7.3259 7.3259 9.2389 9.2389 9.2451 9.2451 k = 0.4198 0.4277 0.3008 ( 900 PWs) bands (ev): -3.9797 -3.9797 -3.9743 -3.9743 -1.9249 -1.9249 -1.9075 -1.9075 2.4171 2.4171 2.4299 2.4299 3.8850 3.8850 3.9215 3.9215 7.3224 7.3224 7.3591 7.3591 9.4247 9.4247 9.4283 9.4283 k = 0.4136 0.4384 0.3008 ( 896 PWs) bands (ev): -3.9523 -3.9523 -3.9464 -3.9464 -1.9385 -1.9385 -1.9197 -1.9197 2.3198 2.3198 2.3345 2.3345 3.9019 3.9019 3.9384 3.9384 7.3514 7.3514 7.3869 7.3869 9.6218 9.6218 9.6225 9.6225 k = 0.4074 0.4491 0.3008 ( 888 PWs) bands (ev): -3.9236 -3.9236 -3.9171 -3.9171 -1.9538 -1.9538 -1.9335 -1.9335 2.2272 2.2272 2.2436 2.2436 3.9187 3.9187 3.9553 3.9553 7.3757 7.3757 7.4099 7.4099 9.8234 9.8234 9.8259 9.8259 k = 0.4012 0.4597 0.3008 ( 888 PWs) bands (ev): -3.8939 -3.8939 -3.8867 -3.8867 -1.9709 -1.9709 -1.9492 -1.9492 2.1402 2.1402 2.1580 2.1580 3.9353 3.9353 3.9720 3.9720 7.3953 7.3953 7.4284 7.4284 10.0259 10.0259 10.0324 10.0324 k = 0.3951 0.4704 0.3008 ( 888 PWs) bands (ev): -3.8635 -3.8635 -3.8557 -3.8557 -1.9897 -1.9897 -1.9665 -1.9665 2.0593 2.0593 2.0784 2.0784 3.9517 3.9517 3.9886 3.9886 7.4109 7.4109 7.4430 7.4430 10.2200 10.2200 10.2331 10.2331 k = 0.3889 0.4811 0.3008 ( 888 PWs) bands (ev): -3.8327 -3.8327 -3.8242 -3.8242 -2.0100 -2.0100 -1.9854 -1.9854 1.9851 1.9851 2.0054 2.0054 3.9675 3.9675 4.0047 4.0047 7.4225 7.4225 7.4537 7.4537 10.3759 10.3759 10.4035 10.4035 k = 0.3827 0.4918 0.3008 ( 888 PWs) bands (ev): -3.8020 -3.8020 -3.7928 -3.7928 -2.0315 -2.0315 -2.0055 -2.0055 1.9181 1.9181 1.9394 1.9394 3.9828 3.9828 4.0203 4.0203 7.4312 7.4312 7.4617 7.4617 10.4381 10.4381 10.4887 10.4887 k = 0.3765 0.5025 0.3008 ( 896 PWs) bands (ev): -3.7719 -3.7719 -3.7620 -3.7620 -2.0539 -2.0539 -2.0265 -2.0265 1.8585 1.8585 1.8808 1.8808 3.9971 3.9971 4.0349 4.0349 7.4370 7.4370 7.4669 7.4669 10.4267 10.4267 10.4901 10.4901 k = 0.3704 0.5132 0.3008 ( 896 PWs) bands (ev): -3.7430 -3.7430 -3.7323 -3.7323 -2.0765 -2.0765 -2.0479 -2.0479 1.8068 1.8068 1.8299 1.8299 4.0105 4.0105 4.0486 4.0486 7.4404 7.4404 7.4698 7.4698 10.3934 10.3934 10.4619 10.4619 k = 0.3642 0.5239 0.3008 ( 900 PWs) bands (ev): -3.7159 -3.7159 -3.7045 -3.7045 -2.0986 -2.0986 -2.0688 -2.0688 1.7631 1.7631 1.7868 1.7868 4.0225 4.0225 4.0609 4.0609 7.4413 7.4413 7.4704 7.4704 10.3564 10.3564 10.4271 10.4271 k = 0.3580 0.5346 0.3008 ( 904 PWs) bands (ev): -3.6917 -3.6917 -3.6796 -3.6796 -2.1194 -2.1194 -2.0886 -2.0886 1.7274 1.7274 1.7516 1.7516 4.0328 4.0328 4.0715 4.0715 7.4408 7.4408 7.4697 7.4697 10.3241 10.3241 10.3960 10.3960 k = 0.3519 0.5453 0.3008 ( 902 PWs) bands (ev): -3.6711 -3.6711 -3.6583 -3.6583 -2.1377 -2.1377 -2.1059 -2.1059 1.6999 1.6999 1.7245 1.7245 4.0414 4.0414 4.0804 4.0804 7.4395 7.4395 7.4683 7.4683 10.2990 10.2990 10.3715 10.3715 k = 0.3457 0.5560 0.3008 ( 902 PWs) bands (ev): -3.6551 -3.6551 -3.6418 -3.6418 -2.1523 -2.1523 -2.1199 -2.1199 1.6805 1.6805 1.7053 1.7053 4.0479 4.0479 4.0870 4.0870 7.4378 7.4378 7.4666 7.4666 10.2809 10.2809 10.3538 10.3538 k = 0.3395 0.5667 0.3008 ( 906 PWs) bands (ev): -3.6448 -3.6448 -3.6312 -3.6312 -2.1620 -2.1620 -2.1292 -2.1292 1.6690 1.6690 1.6939 1.6939 4.0518 4.0518 4.0911 4.0911 7.4362 7.4362 7.4650 7.4650 10.2700 10.2700 10.3431 10.3431 k = 0.3333 0.5774 0.3008 ( 906 PWs) bands (ev): -3.6412 -3.6412 -3.6275 -3.6275 -2.1655 -2.1655 -2.1325 -2.1325 1.6652 1.6652 1.6902 1.6902 4.0532 4.0532 4.0925 4.0925 7.4356 7.4356 7.4643 7.4643 10.2665 10.2665 10.3396 10.3396 k = 0.3333 0.5774 0.3008 ( 906 PWs) bands (ev): -3.6412 -3.6412 -3.6275 -3.6275 -2.1655 -2.1655 -2.1325 -2.1325 1.6652 1.6652 1.6902 1.6902 4.0532 4.0532 4.0925 4.0925 7.4356 7.4356 7.4643 7.4643 10.2665 10.2665 10.3396 10.3396 k = 0.3272 0.5667 0.3008 ( 906 PWs) bands (ev): -3.6451 -3.6451 -3.6315 -3.6315 -2.1617 -2.1617 -2.1288 -2.1288 1.6689 1.6689 1.6938 1.6938 4.0518 4.0518 4.0910 4.0910 7.4364 7.4364 7.4652 7.4652 10.2699 10.2699 10.3430 10.3430 k = 0.3210 0.5560 0.3008 ( 902 PWs) bands (ev): -3.6570 -3.6570 -3.6438 -3.6438 -2.1496 -2.1496 -2.1172 -2.1172 1.6798 1.6798 1.7047 1.7047 4.0473 4.0473 4.0864 4.0864 7.4396 7.4396 7.4683 7.4683 10.2800 10.2800 10.3529 10.3529 k = 0.3148 0.5453 0.3008 ( 902 PWs) bands (ev): -3.6773 -3.6773 -3.6647 -3.6647 -2.1288 -2.1288 -2.0972 -2.0972 1.6977 1.6977 1.7223 1.7223 4.0396 4.0396 4.0784 4.0784 7.4452 7.4452 7.4738 7.4738 10.2960 10.2960 10.3688 10.3688 k = 0.3086 0.5346 0.3008 ( 902 PWs) bands (ev): -3.7058 -3.7058 -3.6940 -3.6940 -2.0991 -2.0991 -2.0684 -2.0684 1.7222 1.7222 1.7466 1.7466 4.0285 4.0285 4.0670 4.0670 7.4542 7.4542 7.4826 7.4826 10.3175 10.3175 10.3901 10.3901 k = 0.3025 0.5239 0.3008 ( 896 PWs) bands (ev): -3.7422 -3.7422 -3.7313 -3.7313 -2.0604 -2.0604 -2.0309 -2.0309 1.7531 1.7531 1.7771 1.7771 4.0142 4.0142 4.0522 4.0522 7.4675 7.4675 7.4956 7.4956 10.3450 10.3450 10.4171 10.4171 k = 0.2963 0.5132 0.3008 ( 896 PWs) bands (ev): -3.7859 -3.7859 -3.7760 -3.7760 -2.0134 -2.0134 -1.9852 -1.9852 1.7899 1.7899 1.8136 1.8136 3.9965 3.9965 4.0339 4.0339 7.4842 7.4842 7.5120 7.5120 10.3752 10.3752 10.4468 10.4468 k = 0.2901 0.5025 0.3008 ( 896 PWs) bands (ev): -3.8360 -3.8360 -3.8271 -3.8271 -1.9586 -1.9586 -1.9317 -1.9317 1.8326 1.8326 1.8558 1.8558 3.9755 3.9755 4.0122 4.0122 7.5057 7.5057 7.5330 7.5330 10.4091 10.4091 10.4800 10.4800 k = 0.2840 0.4918 0.3008 ( 896 PWs) bands (ev): -3.8917 -3.8917 -3.8838 -3.8838 -1.8966 -1.8966 -1.8710 -1.8710 1.8805 1.8805 1.9032 1.9032 3.9512 3.9512 3.9872 3.9872 7.5314 7.5314 7.5580 7.5580 10.4442 10.4442 10.5140 10.5140 k = 0.2778 0.4811 0.3008 ( 890 PWs) bands (ev): -3.9522 -3.9522 -3.9452 -3.9452 -1.8279 -1.8279 -1.8036 -1.8036 1.9335 1.9335 1.9558 1.9558 3.9241 3.9241 3.9592 3.9592 7.5615 7.5615 7.5875 7.5875 10.4796 10.4796 10.5479 10.5479 k = 0.2716 0.4704 0.3008 ( 890 PWs) bands (ev): -4.0166 -4.0166 -4.0105 -4.0105 -1.7533 -1.7533 -1.7302 -1.7302 1.9913 1.9913 2.0130 2.0130 3.8941 3.8941 3.9284 3.9284 7.5964 7.5964 7.6216 7.6216 10.5131 10.5131 10.5791 10.5791 k = 0.2654 0.4597 0.3008 ( 890 PWs) bands (ev): -4.0843 -4.0843 -4.0790 -4.0790 -1.6734 -1.6734 -1.6514 -1.6514 2.0535 2.0535 2.0747 2.0747 3.8617 3.8617 3.8950 3.8950 7.6358 7.6358 7.6603 7.6603 10.5415 10.5415 10.6041 10.6041 k = 0.2593 0.4491 0.3008 ( 906 PWs) bands (ev): -4.1546 -4.1546 -4.1499 -4.1499 -1.5888 -1.5888 -1.5678 -1.5678 2.1200 2.1200 2.1406 2.1406 3.8265 3.8265 3.8589 3.8589 7.6785 7.6785 7.7022 7.7022 10.5584 10.5584 10.6162 10.6162 k = 0.2531 0.4384 0.3008 ( 906 PWs) bands (ev): -4.2266 -4.2266 -4.2226 -4.2226 -1.4996 -1.4996 -1.4796 -1.4796 2.1905 2.1905 2.2104 2.2104 3.7900 3.7900 3.8214 3.8214 7.7266 7.7266 7.7494 7.7494 10.5603 10.5603 10.6123 10.6123 k = 0.2469 0.4277 0.3008 ( 906 PWs) bands (ev): -4.3001 -4.3001 -4.2966 -4.2966 -1.4064 -1.4064 -1.3874 -1.3874 2.2648 2.2648 2.2840 2.2840 3.7521 3.7521 3.7825 3.7825 7.7786 7.7786 7.8006 7.8006 10.5395 10.5395 10.5855 10.5855 k = 0.2407 0.4170 0.3008 ( 906 PWs) bands (ev): -4.3744 -4.3744 -4.3714 -4.3714 -1.3097 -1.3097 -1.2915 -1.2915 2.3425 2.3425 2.3610 2.3610 3.7130 3.7130 3.7425 3.7425 7.8341 7.8341 7.8553 7.8553 10.4945 10.4945 10.5359 10.5359 k = 0.2346 0.4063 0.3008 ( 894 PWs) bands (ev): -4.4492 -4.4492 -4.4466 -4.4466 -1.2095 -1.2095 -1.1921 -1.1921 2.4236 2.4236 2.4413 2.4413 3.6733 3.6733 3.7021 3.7021 7.8935 7.8935 7.9140 7.9140 10.4314 10.4314 10.4697 10.4697 k = 0.2284 0.3956 0.3008 ( 894 PWs) bands (ev): -4.5243 -4.5243 -4.5220 -4.5220 -1.1066 -1.1066 -1.0899 -1.0899 2.5077 2.5077 2.5245 2.5245 3.6332 3.6332 3.6613 3.6613 7.9551 7.9551 7.9748 7.9748 10.3561 10.3561 10.3919 10.3919 k = 0.2222 0.3849 0.3008 ( 886 PWs) bands (ev): -4.5991 -4.5991 -4.5971 -4.5971 -1.0010 -1.0010 -0.9850 -0.9850 2.5947 2.5947 2.6104 2.6104 3.5933 3.5933 3.6208 3.6208 8.0203 8.0203 8.0395 8.0395 10.2750 10.2750 10.3084 10.3084 k = 0.2160 0.3742 0.3008 ( 890 PWs) bands (ev): -4.6735 -4.6735 -4.6718 -4.6718 -0.8931 -0.8931 -0.8778 -0.8778 2.6841 2.6841 2.6986 2.6986 3.5538 3.5538 3.5809 3.5809 8.0858 8.0858 8.1045 8.1045 10.1902 10.1902 10.2212 10.2212 k = 0.2099 0.3635 0.3008 ( 888 PWs) bands (ev): -4.7473 -4.7473 -4.7458 -4.7458 -0.7832 -0.7832 -0.7685 -0.7685 2.7760 2.7760 2.7890 2.7890 3.5153 3.5153 3.5423 3.5423 8.1531 8.1531 8.1715 8.1715 10.1058 10.1058 10.1339 10.1339 k = 0.2037 0.3528 0.3008 ( 892 PWs) bands (ev): -4.8202 -4.8202 -4.8189 -4.8189 -0.6717 -0.6717 -0.6576 -0.6576 2.8700 2.8700 2.8810 2.8810 3.4781 3.4781 3.5056 3.5056 8.2200 8.2200 8.2383 8.2383 10.0211 10.0211 10.0462 10.0462 k = 0.1975 0.3421 0.3008 ( 896 PWs) bands (ev): -4.8920 -4.8920 -4.8909 -4.8909 -0.5589 -0.5589 -0.5454 -0.5454 2.9659 2.9659 2.9742 2.9742 3.4428 3.4428 3.4715 3.4715 8.2867 8.2867 8.3052 8.3052 9.9377 9.9377 9.9593 9.9593 k = 0.1914 0.3314 0.3008 ( 896 PWs) bands (ev): -4.9626 -4.9626 -4.9617 -4.9617 -0.4450 -0.4450 -0.4321 -0.4321 3.0635 3.0635 3.0674 3.0674 3.4099 3.4099 3.4415 3.4415 8.3526 8.3526 8.3717 8.3717 9.8562 9.8562 9.8737 9.8737 k = 0.1852 0.3208 0.3008 ( 896 PWs) bands (ev): -5.0319 -5.0319 -5.0311 -5.0311 -0.3306 -0.3306 -0.3183 -0.3183 3.1583 3.1583 3.1625 3.1625 3.3799 3.3799 3.4182 3.4182 8.4168 8.4168 8.4368 8.4368 9.7767 9.7767 9.7896 9.7896 k = 0.1790 0.3101 0.3008 ( 896 PWs) bands (ev): -5.0996 -5.0996 -5.0989 -5.0989 -0.2160 -0.2160 -0.2043 -0.2043 3.2389 3.2389 3.2626 3.2626 3.3535 3.3535 3.4098 3.4098 8.4783 8.4783 8.5000 8.5000 9.6995 9.6995 9.7071 9.7071 k = 0.1728 0.2994 0.3008 ( 896 PWs) bands (ev): -5.1658 -5.1658 -5.1652 -5.1652 -0.1018 -0.1018 -0.0906 -0.0906 3.2868 3.2868 3.3294 3.3294 3.3652 3.3652 3.4390 3.4390 8.5363 8.5363 8.5604 8.5604 9.6248 9.6248 9.6265 9.6265 k = 0.1667 0.2887 0.3008 ( 896 PWs) bands (ev): -5.2302 -5.2302 -5.2297 -5.2297 0.0116 0.0116 0.0222 0.0222 3.2958 3.2958 3.3120 3.3120 3.4665 3.4665 3.5124 3.5124 8.5898 8.5898 8.6173 8.6173 9.5477 9.5477 9.5532 9.5532 k = 0.1605 0.2780 0.3008 ( 896 PWs) bands (ev): -5.2928 -5.2928 -5.2924 -5.2924 0.1234 0.1234 0.1334 0.1334 3.2923 3.2923 3.2991 3.2991 3.5688 3.5688 3.6039 3.6039 8.6378 8.6378 8.6700 8.6700 9.4711 9.4711 9.4849 9.4849 k = 0.1543 0.2673 0.3008 ( 896 PWs) bands (ev): -5.3536 -5.3536 -5.3532 -5.3532 0.2332 0.2332 0.2426 0.2426 3.2892 3.2892 3.2921 3.2921 3.6713 3.6713 3.7011 3.7011 8.6791 8.6791 8.7178 8.7178 9.3969 9.3969 9.4206 9.4206 k = 0.1481 0.2566 0.3008 ( 900 PWs) bands (ev): -5.4123 -5.4123 -5.4120 -5.4120 0.3400 0.3400 0.3488 0.3488 3.2905 3.2905 3.2917 3.2917 3.7736 3.7736 3.8002 3.8002 8.7124 8.7124 8.7596 8.7596 9.3253 9.3253 9.3609 9.3609 k = 0.1420 0.2459 0.3008 ( 896 PWs) bands (ev): -5.4691 -5.4691 -5.4688 -5.4688 0.4434 0.4434 0.4515 0.4515 3.2985 3.2985 3.2989 3.2989 3.8756 3.8756 3.9000 3.9000 8.7365 8.7365 8.7945 8.7945 9.2584 9.2584 9.3081 9.3081 k = 0.1358 0.2352 0.3008 ( 892 PWs) bands (ev): -5.5238 -5.5238 -5.5235 -5.5235 0.5424 0.5424 0.5498 0.5498 3.3140 3.3140 3.3142 3.3142 3.9768 3.9768 3.9995 3.9995 8.7496 8.7496 8.8205 8.8205 9.1985 9.1985 9.2641 9.2641 k = 0.1296 0.2245 0.3008 ( 904 PWs) bands (ev): -5.5764 -5.5764 -5.5761 -5.5761 0.6361 0.6361 0.6429 0.6429 3.3379 3.3379 3.3382 3.3382 4.0766 4.0766 4.0979 4.0979 8.7485 8.7485 8.8316 8.8316 9.1475 9.1475 9.2281 9.2281 k = 0.1235 0.2138 0.3008 ( 904 PWs) bands (ev): -5.6267 -5.6267 -5.6265 -5.6265 0.7240 0.7240 0.7301 0.7301 3.3714 3.3714 3.3720 3.3720 4.1750 4.1750 4.1952 4.1952 8.7335 8.7335 8.8240 8.8240 9.1142 9.1142 9.2047 9.2047 k = 0.1173 0.2031 0.3008 ( 904 PWs) bands (ev): -5.6748 -5.6748 -5.6746 -5.6746 0.8054 0.8054 0.8108 0.8108 3.4149 3.4149 3.4159 3.4159 4.2716 4.2716 4.2907 4.2907 8.7043 8.7043 8.7936 8.7936 9.1011 9.1011 9.1927 9.1927 k = 0.1111 0.1925 0.3008 ( 900 PWs) bands (ev): -5.7206 -5.7206 -5.7204 -5.7204 0.8799 0.8799 0.8846 0.8846 3.4690 3.4690 3.4705 3.4705 4.3661 4.3661 4.3842 4.3842 8.6624 8.6624 8.7438 8.7438 9.1052 9.1052 9.1912 9.1912 k = 0.1049 0.1818 0.3008 ( 900 PWs) bands (ev): -5.7641 -5.7641 -5.7640 -5.7640 0.9470 0.9470 0.9510 0.9510 3.5338 3.5338 3.5358 3.5358 4.4577 4.4577 4.4750 4.4750 8.6096 8.6096 8.6806 8.6806 9.1201 9.1201 9.1977 9.1977 k = 0.0988 0.1711 0.3008 ( 900 PWs) bands (ev): -5.8053 -5.8053 -5.8052 -5.8052 1.0065 1.0065 1.0099 1.0099 3.6093 3.6093 3.6119 3.6119 4.5464 4.5464 4.5628 4.5628 8.5479 8.5479 8.6084 8.6084 9.1414 9.1414 9.2104 9.2104 k = 0.0926 0.1604 0.3008 ( 904 PWs) bands (ev): -5.8442 -5.8442 -5.8440 -5.8440 1.0588 1.0588 1.0616 1.0616 3.6952 3.6952 3.6983 3.6983 4.6316 4.6316 4.6472 4.6472 8.4784 8.4784 8.5293 8.5293 9.1667 9.1667 9.2279 9.2279 k = 0.0864 0.1497 0.3008 ( 904 PWs) bands (ev): -5.8806 -5.8806 -5.8804 -5.8804 1.1039 1.1039 1.1062 1.1062 3.7910 3.7910 3.7946 3.7946 4.7131 4.7131 4.7279 4.7279 8.4016 8.4016 8.4440 8.4440 9.1954 9.1954 9.2496 9.2496 k = 0.0802 0.1390 0.3008 ( 900 PWs) bands (ev): -5.9146 -5.9146 -5.9144 -5.9144 1.1425 1.1425 1.1443 1.1443 3.8961 3.8961 3.9000 3.9000 4.7910 4.7910 4.8049 4.8049 8.3176 8.3176 8.3526 8.3526 9.2267 9.2267 9.2748 9.2748 k = 0.0741 0.1283 0.3008 ( 900 PWs) bands (ev): -5.9461 -5.9461 -5.9460 -5.9460 1.1750 1.1750 1.1764 1.1764 4.0091 4.0091 4.0134 4.0134 4.8642 4.8642 4.8772 4.8772 8.2264 8.2264 8.2549 8.2549 9.2600 9.2600 9.3028 9.3028 k = 0.0679 0.1176 0.3008 ( 902 PWs) bands (ev): -5.9752 -5.9752 -5.9751 -5.9751 1.2021 1.2021 1.2031 1.2031 4.1291 4.1291 4.1337 4.1337 4.9328 4.9328 4.9448 4.9448 8.1280 8.1280 8.1507 8.1507 9.2952 9.2952 9.3331 9.3331 k = 0.0617 0.1069 0.3008 ( 906 PWs) bands (ev): -6.0019 -6.0019 -6.0017 -6.0017 1.2244 1.2244 1.2252 1.2252 4.2547 4.2547 4.2594 4.2594 4.9965 4.9965 5.0076 5.0076 8.0224 8.0224 8.0402 8.0402 9.3313 9.3313 9.3647 9.3647 k = 0.0556 0.0962 0.3008 ( 910 PWs) bands (ev): -6.0260 -6.0260 -6.0259 -6.0259 1.2426 1.2426 1.2431 1.2431 4.3844 4.3844 4.3891 4.3891 5.0551 5.0551 5.0651 5.0651 7.9100 7.9100 7.9236 7.9236 9.3677 9.3677 9.3970 9.3970 k = 0.0494 0.0855 0.3008 ( 906 PWs) bands (ev): -6.0476 -6.0476 -6.0475 -6.0475 1.2573 1.2573 1.2576 1.2576 4.5163 4.5163 4.5210 4.5210 5.1094 5.1094 5.1184 5.1184 7.7925 7.7925 7.8026 7.8026 9.4048 9.4048 9.4302 9.4302 k = 0.0432 0.0748 0.3008 ( 902 PWs) bands (ev): -6.0667 -6.0667 -6.0666 -6.0666 1.2690 1.2690 1.2693 1.2693 4.6485 4.6485 4.6531 4.6531 5.1585 5.1585 5.1664 5.1664 7.6714 7.6714 7.6786 7.6786 9.4408 9.4408 9.4624 9.4624 k = 0.0370 0.0642 0.3008 ( 906 PWs) bands (ev): -6.0833 -6.0833 -6.0832 -6.0832 1.2782 1.2782 1.2783 1.2783 4.7769 4.7769 4.7811 4.7811 5.2030 5.2030 5.2097 5.2097 7.5489 7.5489 7.5537 7.5537 9.4729 9.4729 9.4905 9.4905 k = 0.0309 0.0535 0.3008 ( 898 PWs) bands (ev): -6.0974 -6.0974 -6.0972 -6.0972 1.2853 1.2853 1.2854 1.2854 4.8987 4.8987 4.9022 4.9022 5.2445 5.2445 5.2497 5.2497 7.4289 7.4289 7.4320 7.4320 9.5023 9.5023 9.5159 9.5159 k = 0.0247 0.0428 0.3008 ( 898 PWs) bands (ev): -6.1089 -6.1089 -6.1087 -6.1087 1.2907 1.2907 1.2907 1.2907 5.0071 5.0071 5.0098 5.0098 5.2835 5.2835 5.2872 5.2872 7.3158 7.3158 7.3175 7.3175 9.5246 9.5246 9.5339 9.5339 k = 0.0185 0.0321 0.3008 ( 902 PWs) bands (ev): -6.1178 -6.1178 -6.1177 -6.1177 1.2945 1.2945 1.2946 1.2946 5.0951 5.0951 5.0969 5.0969 5.3219 5.3219 5.3242 5.3242 7.2152 7.2152 7.2160 7.2160 9.5380 9.5380 9.5429 9.5429 k = 0.0123 0.0214 0.3008 ( 898 PWs) bands (ev): -6.1242 -6.1242 -6.1241 -6.1241 1.2972 1.2972 1.2972 1.2972 5.1569 5.1569 5.1577 5.1577 5.3599 5.3599 5.3608 5.3608 7.1347 7.1347 7.1350 7.1350 9.5435 9.5435 9.5451 9.5451 k = 0.0062 0.0107 0.3008 ( 894 PWs) bands (ev): -6.1280 -6.1280 -6.1279 -6.1279 1.2987 1.2987 1.2987 1.2987 5.1912 5.1912 5.1915 5.1915 5.3899 5.3899 5.3902 5.3902 7.0819 7.0819 7.0821 7.0821 9.5435 9.5435 9.5439 9.5439 k = 0.0000 0.0000 0.3008 ( 882 PWs) bands (ev): -6.1293 -6.1293 -6.1291 -6.1291 1.2995 1.2995 1.2996 1.2996 5.2027 5.2027 5.2028 5.2028 5.4023 5.4023 5.4024 5.4024 7.0635 7.0635 7.0637 7.0637 9.5434 9.5434 9.5435 9.5435 k = 0.5000 0.2887 0.3008 ( 900 PWs) bands (ev): -4.1636 -4.1636 -4.1635 -4.1635 -1.8568 -1.8568 -1.8567 -1.8567 3.5207 3.5207 3.5207 3.5207 3.6825 3.6825 3.6827 3.6827 6.7366 6.7366 6.7366 6.7366 8.2227 8.2227 8.2228 8.2228 k = 0.5000 0.2887 0.2882 ( 900 PWs) bands (ev): -4.2130 -4.2130 -4.1128 -4.1128 -1.9117 -1.9117 -1.8004 -1.8004 3.4123 3.4123 3.6104 3.6104 3.6370 3.6370 3.7407 3.7407 6.6699 6.6699 6.8001 6.8001 8.2298 8.2298 8.2360 8.2360 k = 0.5000 0.2887 0.2757 ( 900 PWs) bands (ev): -4.2609 -4.2609 -4.0608 -4.0608 -1.9650 -1.9650 -1.7427 -1.7427 3.2963 3.2963 3.5755 3.5755 3.7047 3.7047 3.8049 3.8049 6.6057 6.6057 6.8553 6.8553 8.2597 8.2597 8.2667 8.2667 k = 0.5000 0.2887 0.2632 ( 904 PWs) bands (ev): -4.3073 -4.3073 -4.0078 -4.0078 -2.0168 -2.0168 -1.6838 -1.6838 3.1756 3.1756 3.5277 3.5277 3.7729 3.7729 3.8722 3.8722 6.5483 6.5483 6.8980 6.8980 8.3062 8.3062 8.3187 8.3187 k = 0.5000 0.2887 0.2506 ( 912 PWs) bands (ev): -4.3521 -4.3521 -3.9540 -3.9540 -2.0667 -2.0667 -1.6240 -1.6240 3.0524 3.0524 3.4815 3.4815 3.8305 3.8305 3.9358 3.9358 6.5046 6.5046 6.9269 6.9269 8.3612 8.3612 8.4005 8.4005 k = 0.5000 0.2887 0.2381 ( 908 PWs) bands (ev): -4.3951 -4.3951 -3.8992 -3.8992 -2.1148 -2.1148 -1.5632 -1.5632 2.9281 2.9281 3.4373 3.4373 3.8801 3.8801 3.9910 3.9910 6.4796 6.4796 6.9421 6.9421 8.4263 8.4263 8.5097 8.5097 k = 0.5000 0.2887 0.2256 ( 910 PWs) bands (ev): -4.4362 -4.4362 -3.8441 -3.8441 -2.1610 -2.1610 -1.5018 -1.5018 2.8038 2.8038 3.3951 3.3951 3.9194 3.9194 4.0374 4.0374 6.4738 6.4738 6.9453 6.9453 8.4977 8.4977 8.6398 8.6398 k = 0.5000 0.2887 0.2130 ( 902 PWs) bands (ev): -4.4755 -4.4755 -3.7885 -3.7885 -2.2053 -2.2053 -1.4398 -1.4398 2.6808 2.6808 3.3548 3.3548 3.9430 3.9430 4.0797 4.0797 6.4903 6.4903 6.9396 6.9396 8.5756 8.5756 8.7901 8.7901 k = 0.5000 0.2887 0.2005 ( 900 PWs) bands (ev): -4.5128 -4.5128 -3.7329 -3.7329 -2.2477 -2.2477 -1.3778 -1.3778 2.5598 2.5598 3.3164 3.3164 3.9460 3.9460 4.1232 4.1232 6.5283 6.5283 6.9267 6.9267 8.6587 8.6587 8.9549 8.9549 k = 0.5000 0.2887 0.1880 ( 902 PWs) bands (ev): -4.5481 -4.5481 -3.6774 -3.6774 -2.2881 -2.2881 -1.3160 -1.3160 2.4417 2.4417 3.2802 3.2802 3.9283 3.9283 4.1696 4.1696 6.5866 6.5866 6.9090 6.9090 8.7455 8.7455 9.1320 9.1320 k = 0.5000 0.2887 0.1754 ( 896 PWs) bands (ev): -4.5814 -4.5814 -3.6223 -3.6223 -2.3264 -2.3264 -1.2545 -1.2545 2.3271 2.3271 3.2460 3.2460 3.8935 3.8935 4.2187 4.2187 6.6627 6.6627 6.8890 6.8890 8.8364 8.8364 9.3202 9.3202 k = 0.5000 0.2887 0.1629 ( 896 PWs) bands (ev): -4.6125 -4.6125 -3.5680 -3.5680 -2.3627 -2.3627 -1.1940 -1.1940 2.2167 2.2167 3.2139 3.2139 3.8457 3.8457 4.2674 4.2674 6.7519 6.7519 6.8689 6.8689 8.9291 8.9291 9.5169 9.5169 k = 0.5000 0.2887 0.1504 ( 896 PWs) bands (ev): -4.6414 -4.6414 -3.5147 -3.5147 -2.3970 -2.3970 -1.1348 -1.1348 2.1112 2.1112 3.1840 3.1840 3.7886 3.7886 4.3156 4.3156 6.8270 6.8270 6.8745 6.8745 9.0233 9.0233 9.7208 9.7208 k = 0.5000 0.2887 0.1378 ( 890 PWs) bands (ev): -4.6682 -4.6682 -3.4628 -3.4628 -2.4291 -2.4291 -1.0771 -1.0771 2.0112 2.0112 3.1564 3.1564 3.7261 3.7261 4.3626 4.3626 6.8163 6.8163 6.9747 6.9747 9.1190 9.1190 9.9319 9.9319 k = 0.5000 0.2887 0.1253 ( 894 PWs) bands (ev): -4.6928 -4.6928 -3.4129 -3.4129 -2.4593 -2.4593 -1.0218 -1.0218 1.9172 1.9172 3.1309 3.1309 3.6605 3.6605 4.4076 4.4076 6.7956 6.7956 7.0907 7.0907 9.2126 9.2126 10.1450 10.1450 k = 0.5000 0.2887 0.1128 ( 898 PWs) bands (ev): -4.7151 -4.7151 -3.3651 -3.3651 -2.4874 -2.4874 -0.9692 -0.9692 1.8300 1.8300 3.1076 3.1076 3.5945 3.5945 4.4502 4.4502 6.7749 6.7749 7.2100 7.2100 9.3041 9.3041 10.3571 10.3571 k = 0.5000 0.2887 0.1003 ( 898 PWs) bands (ev): -4.7351 -4.7351 -3.3200 -3.3200 -2.5133 -2.5133 -0.9199 -0.9199 1.7500 1.7500 3.0867 3.0867 3.5302 3.5302 4.4900 4.4900 6.7560 6.7560 7.3305 7.3305 9.3927 9.3927 10.3024 10.3024 k = 0.5000 0.2887 0.0877 ( 902 PWs) bands (ev): -4.7528 -4.7528 -3.2780 -3.2780 -2.5370 -2.5370 -0.8744 -0.8744 1.6778 1.6778 3.0681 3.0681 3.4694 3.4694 4.5261 4.5261 6.7388 6.7388 7.4490 7.4490 9.4757 9.4757 10.2225 10.2225 k = 0.5000 0.2887 0.0752 ( 902 PWs) bands (ev): -4.7682 -4.7682 -3.2397 -3.2397 -2.5584 -2.5584 -0.8333 -0.8333 1.6139 1.6139 3.0519 3.0519 3.4137 3.4137 4.5587 4.5587 6.7235 6.7235 7.5624 7.5624 9.5515 9.5515 10.1539 10.1539 k = 0.5000 0.2887 0.0627 ( 902 PWs) bands (ev): -4.7812 -4.7812 -3.2057 -3.2057 -2.5772 -2.5772 -0.7974 -0.7974 1.5590 1.5590 3.0381 3.0381 3.3643 3.3643 4.5870 4.5870 6.7103 6.7103 7.6679 7.6679 9.6177 9.6177 10.0945 10.0945 k = 0.5000 0.2887 0.0501 ( 906 PWs) bands (ev): -4.7919 -4.7919 -3.1766 -3.1766 -2.5934 -2.5934 -0.7670 -0.7670 1.5133 1.5133 3.0266 3.0266 3.3223 3.3223 4.6105 4.6105 6.6994 6.6994 7.7619 7.7619 9.6723 9.6723 10.0447 10.0447 k = 0.5000 0.2887 0.0376 ( 904 PWs) bands (ev): -4.8002 -4.8002 -3.1530 -3.1530 -2.6066 -2.6066 -0.7428 -0.7428 1.4773 1.4773 3.0176 3.0176 3.2889 3.2889 4.6297 4.6297 6.6908 6.6908 7.8413 7.8413 9.7146 9.7146 10.0049 10.0049 k = 0.5000 0.2887 0.0251 ( 904 PWs) bands (ev): -4.8062 -4.8062 -3.1355 -3.1355 -2.6163 -2.6163 -0.7251 -0.7251 1.4514 1.4514 3.0111 3.0111 3.2645 3.2645 4.6433 4.6433 6.6847 6.6847 7.9014 7.9014 9.7441 9.7441 9.9748 9.9748 k = 0.5000 0.2887 0.0125 ( 904 PWs) bands (ev): -4.8098 -4.8098 -3.1248 -3.1248 -2.6224 -2.6224 -0.7144 -0.7144 1.4357 1.4357 3.0071 3.0071 3.2497 3.2497 4.6516 4.6516 6.6810 6.6810 7.9391 7.9391 9.7615 9.7615 9.9558 9.9558 k = 0.5000 0.2887-0.0000 ( 908 PWs) bands (ev): -4.8110 -4.8110 -3.1211 -3.1211 -2.6243 -2.6243 -0.7108 -0.7108 1.4305 1.4305 3.0057 3.0057 3.2449 3.2449 4.6540 4.6540 6.6797 6.6797 7.9530 7.9530 9.7669 9.7669 9.9479 9.9479 k = 0.3333 0.5774-0.0000 ( 885 PWs) bands (ev): -3.8632 -3.8632 -3.8463 -3.8463 -1.5609 -1.5609 -1.5316 -1.5316 0.9767 0.9767 2.5621 2.5621 2.5747 2.5747 2.7976 2.7976 7.5458 7.5458 10.8854 10.8854 10.9691 10.9691 11.5788 11.5788 k = 0.3333 0.5774 0.0125 ( 891 PWs) bands (ev): -3.8625 -3.8625 -3.8456 -3.8456 -1.5637 -1.5637 -1.5344 -1.5344 0.9780 0.9780 2.5674 2.5674 2.5791 2.5791 2.7950 2.7950 7.5519 7.5519 10.8463 10.8463 10.9273 10.9273 11.5974 11.5974 k = 0.3333 0.5774 0.0251 ( 891 PWs) bands (ev): -3.8602 -3.8602 -3.8433 -3.8433 -1.5719 -1.5719 -1.5425 -1.5425 0.9819 0.9819 2.5831 2.5831 2.5921 2.5921 2.7880 2.7880 7.5706 7.5706 10.7427 10.7427 10.8177 10.8177 11.6426 11.6426 k = 0.3333 0.5774 0.0376 ( 891 PWs) bands (ev): -3.8564 -3.8564 -3.8396 -3.8396 -1.5852 -1.5852 -1.5558 -1.5558 0.9883 0.9883 2.6091 2.6091 2.6118 2.6118 2.7780 2.7780 7.6015 7.6015 10.5973 10.5973 10.6659 10.6659 11.6957 11.6957 k = 0.3333 0.5774 0.0501 ( 891 PWs) bands (ev): -3.8511 -3.8511 -3.8343 -3.8343 -1.6035 -1.6035 -1.5740 -1.5740 0.9973 0.9973 2.6333 2.6333 2.6450 2.6450 2.7700 2.7700 7.6444 7.6444 10.4269 10.4269 10.4898 10.4898 11.7462 11.7462 k = 0.3333 0.5774 0.0627 ( 891 PWs) bands (ev): -3.8444 -3.8444 -3.8277 -3.8277 -1.6263 -1.6263 -1.5966 -1.5966 1.0089 1.0089 2.6449 2.6449 2.6903 2.6903 2.7757 2.7757 7.6990 7.6990 10.2414 10.2414 10.2995 10.2995 11.7907 11.7908 k = 0.3333 0.5774 0.0752 ( 891 PWs) bands (ev): -3.8363 -3.8363 -3.8197 -3.8197 -1.6531 -1.6531 -1.6234 -1.6234 1.0230 1.0230 2.6349 2.6349 2.7445 2.7445 2.8065 2.8065 7.7647 7.7647 10.0471 10.0471 10.1012 10.1012 11.8294 11.8294 k = 0.3333 0.5774 0.0877 ( 891 PWs) bands (ev): -3.8269 -3.8269 -3.8105 -3.8105 -1.6834 -1.6834 -1.6536 -1.6536 1.0396 1.0396 2.6077 2.6077 2.8070 2.8070 2.8579 2.8579 7.8410 7.8410 9.8479 9.8479 9.8985 9.8985 11.8634 11.8634 k = 0.3333 0.5774 0.1003 ( 900 PWs) bands (ev): -3.8164 -3.8164 -3.8000 -3.8000 -1.7168 -1.7168 -1.6868 -1.6868 1.0588 1.0588 2.5705 2.5705 2.8768 2.8768 2.9223 2.9223 7.9263 7.9263 9.6442 9.6442 9.6920 9.6920 11.8932 11.8932 k = 0.3333 0.5774 0.1128 ( 891 PWs) bands (ev): -3.8047 -3.8047 -3.7885 -3.7885 -1.7524 -1.7524 -1.7222 -1.7222 1.0805 1.0805 2.5272 2.5272 2.9536 2.9536 2.9961 2.9961 8.0227 8.0227 9.4430 9.4430 9.4884 9.4884 11.9213 11.9213 k = 0.3333 0.5774 0.1253 ( 891 PWs) bands (ev): -3.7921 -3.7921 -3.7761 -3.7761 -1.7897 -1.7897 -1.7593 -1.7593 1.1046 1.1046 2.4794 2.4794 3.0360 3.0360 3.0767 3.0767 8.1278 8.1278 9.2431 9.2431 9.2865 9.2865 11.9479 11.9479 k = 0.3333 0.5774 0.1378 ( 891 PWs) bands (ev): -3.7788 -3.7788 -3.7629 -3.7629 -1.8282 -1.8282 -1.7976 -1.7976 1.1312 1.1312 2.4282 2.4282 3.1233 3.1233 3.1628 3.1628 8.2414 8.2414 9.0462 9.0462 9.0881 9.0881 11.9736 11.9736 k = 0.3333 0.5774 0.1504 ( 891 PWs) bands (ev): -3.7648 -3.7648 -3.7491 -3.7491 -1.8671 -1.8671 -1.8363 -1.8363 1.1601 1.1601 2.3743 2.3743 3.2144 3.2144 3.2532 3.2532 8.3625 8.3625 8.8536 8.8536 8.8945 8.8945 11.9985 11.9985 k = 0.3333 0.5774 0.1629 ( 894 PWs) bands (ev): -3.7504 -3.7504 -3.7349 -3.7349 -1.9059 -1.9059 -1.8749 -1.8749 1.1915 1.1915 2.3183 2.3183 3.3082 3.3082 3.3466 3.3466 8.4891 8.4891 8.6665 8.6665 8.7087 8.7087 12.0230 12.0230 k = 0.3333 0.5774 0.1754 ( 888 PWs) bands (ev): -3.7358 -3.7358 -3.7205 -3.7205 -1.9439 -1.9439 -1.9126 -1.9126 1.2252 1.2252 2.2609 2.2609 3.4040 3.4040 3.4422 3.4422 8.4870 8.4870 8.5147 8.5147 8.6419 8.6419 12.0475 12.0475 k = 0.3333 0.5774 0.1880 ( 888 PWs) bands (ev): -3.7213 -3.7213 -3.7062 -3.7062 -1.9807 -1.9807 -1.9491 -1.9491 1.2611 1.2611 2.2022 2.2022 3.4995 3.4995 3.5376 3.5376 8.3146 8.3146 8.3472 8.3472 8.7781 8.7781 12.0200 12.0717 k = 0.3333 0.5774 0.2005 ( 894 PWs) bands (ev): -3.7071 -3.7071 -3.6923 -3.6923 -2.0155 -2.0155 -1.9837 -1.9837 1.2993 1.2993 2.1427 2.1427 3.5936 3.5936 3.6317 3.6317 8.1521 8.1521 8.1847 8.1847 8.9265 8.9265 11.8426 11.8426 k = 0.3333 0.5774 0.2130 ( 894 PWs) bands (ev): -3.6936 -3.6936 -3.6789 -3.6789 -2.0478 -2.0478 -2.0158 -2.0158 1.3397 1.3397 2.0830 2.0830 3.6846 3.6846 3.7228 3.7228 8.0011 8.0011 8.0331 8.0331 9.0813 9.0813 11.6570 11.6570 k = 0.3333 0.5774 0.2256 ( 894 PWs) bands (ev): -3.6810 -3.6810 -3.6666 -3.6666 -2.0772 -2.0772 -2.0449 -2.0449 1.3822 1.3822 2.0233 2.0233 3.7706 3.7706 3.8089 3.8089 7.8630 7.8630 7.8942 7.8942 9.2431 9.2431 11.4660 11.4660 k = 0.3333 0.5774 0.2381 ( 897 PWs) bands (ev): -3.6697 -3.6697 -3.6554 -3.6554 -2.1030 -2.1030 -2.0706 -2.0706 1.4268 1.4268 1.9638 1.9638 3.8491 3.8491 3.8877 3.8877 7.7399 7.7399 7.7705 7.7705 9.4087 9.4087 11.2717 11.2717 k = 0.3333 0.5774 0.2506 ( 897 PWs) bands (ev): -3.6599 -3.6599 -3.6458 -3.6458 -2.1249 -2.1249 -2.0922 -2.0922 1.4733 1.4733 1.9049 1.9049 3.9181 3.9181 3.9569 3.9569 7.6351 7.6351 7.6652 7.6652 9.5791 9.5791 11.0770 11.0770 k = 0.3333 0.5774 0.2632 ( 903 PWs) bands (ev): -3.6519 -3.6519 -3.6380 -3.6380 -2.1424 -2.1424 -2.1096 -2.1096 1.5215 1.5215 1.8467 1.8467 3.9751 3.9751 4.0140 4.0140 7.5495 7.5495 7.5790 7.5790 9.7537 9.7537 10.8786 10.8786 k = 0.3333 0.5774 0.2757 ( 903 PWs) bands (ev): -3.6460 -3.6460 -3.6322 -3.6322 -2.1551 -2.1551 -2.1222 -2.1222 1.5715 1.5715 1.7896 1.7896 4.0178 4.0178 4.0569 4.0569 7.4870 7.4870 7.5161 7.5161 9.9323 9.9323 10.6857 10.6857 k = 0.3333 0.5774 0.2882 ( 906 PWs) bands (ev): -3.6424 -3.6424 -3.6287 -3.6287 -2.1629 -2.1629 -2.1299 -2.1299 1.6228 1.6228 1.7340 1.7340 4.0442 4.0442 4.0835 4.0835 7.4485 7.4485 7.4774 7.4774 10.1133 10.1133 10.4958 10.4958 k = 0.3333 0.5774 0.3008 ( 906 PWs) bands (ev): -3.6412 -3.6412 -3.6275 -3.6275 -2.1655 -2.1655 -2.1325 -2.1325 1.6652 1.6652 1.6902 1.6902 4.0532 4.0532 4.0925 4.0925 7.4356 7.4356 7.4643 7.4643 10.2665 10.2665 10.3396 10.3396 Writing output data file Ge.save init_run : 0.03s CPU 0.12s WALL ( 1 calls) electrons : 26.25s CPU 27.21s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 26.24s CPU 27.20s 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 : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 337 calls) cegterg : 24.16s CPU 24.86s WALL ( 377 calls) Called by sum_band: Called by *egterg: h_psi : 9.08s CPU 10.15s WALL ( 5897 calls) s_psi : 0.19s CPU 0.29s WALL ( 5897 calls) g_psi : 0.02s CPU 0.02s WALL ( 5183 calls) cdiaghg : 14.52s CPU 14.00s WALL ( 5520 calls) cegterg:over : 0.72s CPU 0.80s WALL ( 5183 calls) cegterg:upda : 0.49s CPU 0.57s WALL ( 5183 calls) cegterg:last : 0.31s CPU 0.31s WALL ( 1039 calls) cdiaghg:chol : 0.67s CPU 0.72s WALL ( 5520 calls) cdiaghg:inve : 0.19s CPU 0.21s WALL ( 5520 calls) cdiaghg:para : 0.88s CPU 0.93s WALL ( 11040 calls) Called by h_psi: h_psi:vloc : 8.24s CPU 9.19s WALL ( 5897 calls) h_psi:vnl : 0.84s CPU 0.94s WALL ( 5897 calls) add_vuspsi : 0.37s CPU 0.37s WALL ( 5897 calls) General routines calbec : 0.46s CPU 0.56s WALL ( 5897 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 7.76s CPU 8.68s WALL ( 323012 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.05s CPU 0.07s WALL ( 674 calls) Parallel routines fft_scatter : 4.59s CPU 5.31s WALL ( 323035 calls) PWSCF : 30.85s CPU 39.64s WALL This run was terminated on: 19: 8:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=