Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:10: 4 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: ./Li2FeS2.save/ file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 42 12 2192 2192 326 Max 43 43 13 2201 2201 333 Sum 1531 1531 433 79091 79091 11849 bravais-lattice index = 14 lattice parameter (alat) = 7.3850 a.u. unit-cell volume = 560.4369 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.385049 celldm(2)= 1.000000 celldm(3)= 1.606704 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 1.606704 ) 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 0.622392 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 S 6.00 32.06500 S( 1.00) Fe 8.00 55.84500 Fe( 1.00) Li 3.00 6.94100 Li( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 343 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0106383 0.0061420 -0.0000000), wk = 0.0029155 k( 3) = ( 0.0212766 0.0122841 -0.0000000), wk = 0.0029155 k( 4) = ( 0.0319149 0.0184261 -0.0000000), wk = 0.0029155 k( 5) = ( 0.0425532 0.0245681 -0.0000000), wk = 0.0029155 k( 6) = ( 0.0531915 0.0307101 -0.0000000), wk = 0.0029155 k( 7) = ( 0.0638298 0.0368521 -0.0000000), wk = 0.0029155 k( 8) = ( 0.0744681 0.0429942 -0.0000000), wk = 0.0029155 k( 9) = ( 0.0851064 0.0491362 -0.0000000), wk = 0.0029155 k( 10) = ( 0.0957447 0.0552782 -0.0000000), wk = 0.0029155 k( 11) = ( 0.1063830 0.0614202 -0.0000000), wk = 0.0029155 k( 12) = ( 0.1170213 0.0675623 -0.0000000), wk = 0.0029155 k( 13) = ( 0.1276596 0.0737043 -0.0000000), wk = 0.0029155 k( 14) = ( 0.1382979 0.0798463 -0.0000000), wk = 0.0029155 k( 15) = ( 0.1489362 0.0859883 -0.0000000), wk = 0.0029155 k( 16) = ( 0.1595745 0.0921304 -0.0000000), wk = 0.0029155 k( 17) = ( 0.1702128 0.0982724 -0.0000000), wk = 0.0029155 k( 18) = ( 0.1808511 0.1044144 -0.0000000), wk = 0.0029155 k( 19) = ( 0.1914894 0.1105564 -0.0000000), wk = 0.0029155 k( 20) = ( 0.2021277 0.1166985 -0.0000000), wk = 0.0029155 k( 21) = ( 0.2127660 0.1228405 -0.0000000), wk = 0.0029155 k( 22) = ( 0.2234043 0.1289825 -0.0000000), wk = 0.0029155 k( 23) = ( 0.2340425 0.1351245 -0.0000000), wk = 0.0029155 k( 24) = ( 0.2446809 0.1412666 -0.0000000), wk = 0.0029155 k( 25) = ( 0.2553191 0.1474086 -0.0000000), wk = 0.0029155 k( 26) = ( 0.2659574 0.1535506 -0.0000000), wk = 0.0029155 k( 27) = ( 0.2765957 0.1596926 -0.0000000), wk = 0.0029155 k( 28) = ( 0.2872340 0.1658347 -0.0000000), wk = 0.0029155 k( 29) = ( 0.2978723 0.1719767 -0.0000000), wk = 0.0029155 k( 30) = ( 0.3085106 0.1781187 -0.0000000), wk = 0.0029155 k( 31) = ( 0.3191489 0.1842607 -0.0000000), wk = 0.0029155 k( 32) = ( 0.3297872 0.1904027 -0.0000000), wk = 0.0029155 k( 33) = ( 0.3404255 0.1965448 -0.0000000), wk = 0.0029155 k( 34) = ( 0.3510638 0.2026868 -0.0000000), wk = 0.0029155 k( 35) = ( 0.3617021 0.2088288 -0.0000000), wk = 0.0029155 k( 36) = ( 0.3723404 0.2149708 -0.0000000), wk = 0.0029155 k( 37) = ( 0.3829787 0.2211129 -0.0000000), wk = 0.0029155 k( 38) = ( 0.3936170 0.2272549 -0.0000000), wk = 0.0029155 k( 39) = ( 0.4042553 0.2333969 -0.0000000), wk = 0.0029155 k( 40) = ( 0.4148936 0.2395389 -0.0000000), wk = 0.0029155 k( 41) = ( 0.4255319 0.2456810 -0.0000000), wk = 0.0029155 k( 42) = ( 0.4361702 0.2518230 -0.0000000), wk = 0.0029155 k( 43) = ( 0.4468085 0.2579650 -0.0000000), wk = 0.0029155 k( 44) = ( 0.4574468 0.2641070 -0.0000000), wk = 0.0029155 k( 45) = ( 0.4680851 0.2702491 -0.0000000), wk = 0.0029155 k( 46) = ( 0.4787234 0.2763911 -0.0000000), wk = 0.0029155 k( 47) = ( 0.4893617 0.2825331 -0.0000000), wk = 0.0029155 k( 48) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029155 k( 49) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029155 k( 50) = ( 0.4938272 0.2993668 -0.0000000), wk = 0.0029155 k( 51) = ( 0.4876543 0.3100585 -0.0000000), wk = 0.0029155 k( 52) = ( 0.4814815 0.3207502 -0.0000000), wk = 0.0029155 k( 53) = ( 0.4753086 0.3314418 -0.0000000), wk = 0.0029155 k( 54) = ( 0.4691358 0.3421335 -0.0000000), wk = 0.0029155 k( 55) = ( 0.4629630 0.3528252 -0.0000000), wk = 0.0029155 k( 56) = ( 0.4567901 0.3635168 -0.0000000), wk = 0.0029155 k( 57) = ( 0.4506173 0.3742085 -0.0000000), wk = 0.0029155 k( 58) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0029155 k( 59) = ( 0.4382716 0.3955918 -0.0000000), wk = 0.0029155 k( 60) = ( 0.4320988 0.4062835 -0.0000000), wk = 0.0029155 k( 61) = ( 0.4259259 0.4169752 -0.0000000), wk = 0.0029155 k( 62) = ( 0.4197531 0.4276669 -0.0000000), wk = 0.0029155 k( 63) = ( 0.4135802 0.4383585 -0.0000000), wk = 0.0029155 k( 64) = ( 0.4074074 0.4490502 -0.0000000), wk = 0.0029155 k( 65) = ( 0.4012346 0.4597419 -0.0000000), wk = 0.0029155 k( 66) = ( 0.3950617 0.4704335 -0.0000000), wk = 0.0029155 k( 67) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0029155 k( 68) = ( 0.3827160 0.4918169 -0.0000000), wk = 0.0029155 k( 69) = ( 0.3765432 0.5025086 -0.0000000), wk = 0.0029155 k( 70) = ( 0.3703704 0.5132002 -0.0000000), wk = 0.0029155 k( 71) = ( 0.3641975 0.5238919 -0.0000000), wk = 0.0029155 k( 72) = ( 0.3580247 0.5345836 -0.0000000), wk = 0.0029155 k( 73) = ( 0.3518519 0.5452753 -0.0000000), wk = 0.0029155 k( 74) = ( 0.3456790 0.5559669 -0.0000000), wk = 0.0029155 k( 75) = ( 0.3395062 0.5666586 -0.0000000), wk = 0.0029155 k( 76) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029155 k( 77) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029155 k( 78) = ( 0.3271605 0.5666586 -0.0000000), wk = 0.0029155 k( 79) = ( 0.3209877 0.5559669 -0.0000000), wk = 0.0029155 k( 80) = ( 0.3148148 0.5452752 -0.0000000), wk = 0.0029155 k( 81) = ( 0.3086420 0.5345836 -0.0000000), wk = 0.0029155 k( 82) = ( 0.3024691 0.5238919 -0.0000000), wk = 0.0029155 k( 83) = ( 0.2962963 0.5132002 -0.0000000), wk = 0.0029155 k( 84) = ( 0.2901235 0.5025086 -0.0000000), wk = 0.0029155 k( 85) = ( 0.2839506 0.4918169 -0.0000000), wk = 0.0029155 k( 86) = ( 0.2777778 0.4811252 -0.0000000), wk = 0.0029155 k( 87) = ( 0.2716049 0.4704336 -0.0000000), wk = 0.0029155 k( 88) = ( 0.2654321 0.4597419 -0.0000000), wk = 0.0029155 k( 89) = ( 0.2592593 0.4490502 -0.0000000), wk = 0.0029155 k( 90) = ( 0.2530864 0.4383585 -0.0000000), wk = 0.0029155 k( 91) = ( 0.2469136 0.4276669 -0.0000000), wk = 0.0029155 k( 92) = ( 0.2407407 0.4169752 -0.0000000), wk = 0.0029155 k( 93) = ( 0.2345679 0.4062835 -0.0000000), wk = 0.0029155 k( 94) = ( 0.2283951 0.3955918 -0.0000000), wk = 0.0029155 k( 95) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0029155 k( 96) = ( 0.2160494 0.3742085 -0.0000000), wk = 0.0029155 k( 97) = ( 0.2098765 0.3635168 -0.0000000), wk = 0.0029155 k( 98) = ( 0.2037037 0.3528252 -0.0000000), wk = 0.0029155 k( 99) = ( 0.1975309 0.3421335 -0.0000000), wk = 0.0029155 k( 100) = ( 0.1913580 0.3314418 -0.0000000), wk = 0.0029155 k( 101) = ( 0.1851852 0.3207502 -0.0000000), wk = 0.0029155 k( 102) = ( 0.1790123 0.3100585 -0.0000000), wk = 0.0029155 k( 103) = ( 0.1728395 0.2993668 -0.0000000), wk = 0.0029155 k( 104) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0029155 k( 105) = ( 0.1604938 0.2779835 -0.0000000), wk = 0.0029155 k( 106) = ( 0.1543210 0.2672918 -0.0000000), wk = 0.0029155 k( 107) = ( 0.1481482 0.2566001 -0.0000000), wk = 0.0029155 k( 108) = ( 0.1419753 0.2459085 -0.0000000), wk = 0.0029155 k( 109) = ( 0.1358025 0.2352168 -0.0000000), wk = 0.0029155 k( 110) = ( 0.1296296 0.2245251 -0.0000000), wk = 0.0029155 k( 111) = ( 0.1234568 0.2138334 -0.0000000), wk = 0.0029155 k( 112) = ( 0.1172839 0.2031418 -0.0000000), wk = 0.0029155 k( 113) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0029155 k( 114) = ( 0.1049383 0.1817584 -0.0000000), wk = 0.0029155 k( 115) = ( 0.0987654 0.1710667 -0.0000000), wk = 0.0029155 k( 116) = ( 0.0925926 0.1603751 -0.0000000), wk = 0.0029155 k( 117) = ( 0.0864198 0.1496834 -0.0000000), wk = 0.0029155 k( 118) = ( 0.0802469 0.1389917 -0.0000000), wk = 0.0029155 k( 119) = ( 0.0740741 0.1283001 -0.0000000), wk = 0.0029155 k( 120) = ( 0.0679012 0.1176084 -0.0000000), wk = 0.0029155 k( 121) = ( 0.0617284 0.1069167 -0.0000000), wk = 0.0029155 k( 122) = ( 0.0555556 0.0962251 -0.0000000), wk = 0.0029155 k( 123) = ( 0.0493827 0.0855334 -0.0000000), wk = 0.0029155 k( 124) = ( 0.0432099 0.0748417 -0.0000000), wk = 0.0029155 k( 125) = ( 0.0370370 0.0641500 -0.0000000), wk = 0.0029155 k( 126) = ( 0.0308642 0.0534584 -0.0000000), wk = 0.0029155 k( 127) = ( 0.0246914 0.0427667 -0.0000000), wk = 0.0029155 k( 128) = ( 0.0185185 0.0320750 -0.0000000), wk = 0.0029155 k( 129) = ( 0.0123457 0.0213833 -0.0000000), wk = 0.0029155 k( 130) = ( 0.0061728 0.0106917 -0.0000000), wk = 0.0029155 k( 131) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 133) = ( 0.0000000 0.0000000 0.0119691), wk = 0.0029155 k( 134) = ( 0.0000000 0.0000000 0.0239382), wk = 0.0029155 k( 135) = ( 0.0000000 0.0000000 0.0359072), wk = 0.0029155 k( 136) = ( 0.0000000 0.0000000 0.0478763), wk = 0.0029155 k( 137) = ( 0.0000000 0.0000000 0.0598454), wk = 0.0029155 k( 138) = ( 0.0000000 0.0000000 0.0718145), wk = 0.0029155 k( 139) = ( 0.0000000 0.0000000 0.0837835), wk = 0.0029155 k( 140) = ( 0.0000000 0.0000000 0.0957526), wk = 0.0029155 k( 141) = ( 0.0000000 0.0000000 0.1077217), wk = 0.0029155 k( 142) = ( 0.0000000 0.0000000 0.1196908), wk = 0.0029155 k( 143) = ( 0.0000000 0.0000000 0.1316599), wk = 0.0029155 k( 144) = ( 0.0000000 0.0000000 0.1436289), wk = 0.0029155 k( 145) = ( 0.0000000 0.0000000 0.1555980), wk = 0.0029155 k( 146) = ( 0.0000000 0.0000000 0.1675671), wk = 0.0029155 k( 147) = ( 0.0000000 0.0000000 0.1795362), wk = 0.0029155 k( 148) = ( 0.0000000 0.0000000 0.1915053), wk = 0.0029155 k( 149) = ( 0.0000000 0.0000000 0.2034743), wk = 0.0029155 k( 150) = ( 0.0000000 0.0000000 0.2154434), wk = 0.0029155 k( 151) = ( 0.0000000 0.0000000 0.2274125), wk = 0.0029155 k( 152) = ( 0.0000000 0.0000000 0.2393816), wk = 0.0029155 k( 153) = ( 0.0000000 0.0000000 0.2513507), wk = 0.0029155 k( 154) = ( 0.0000000 0.0000000 0.2633197), wk = 0.0029155 k( 155) = ( 0.0000000 0.0000000 0.2752888), wk = 0.0029155 k( 156) = ( 0.0000000 0.0000000 0.2872579), wk = 0.0029155 k( 157) = ( 0.0000000 0.0000000 0.2992270), wk = 0.0029155 k( 158) = ( 0.0000000 0.0000000 0.3111961), wk = 0.0029155 k( 159) = ( 0.0000000 0.0000000 0.3111961), wk = 0.0029155 k( 160) = ( 0.0106383 0.0061420 0.3111961), wk = 0.0029155 k( 161) = ( 0.0212766 0.0122841 0.3111961), wk = 0.0029155 k( 162) = ( 0.0319149 0.0184261 0.3111961), wk = 0.0029155 k( 163) = ( 0.0425532 0.0245681 0.3111961), wk = 0.0029155 k( 164) = ( 0.0531915 0.0307101 0.3111961), wk = 0.0029155 k( 165) = ( 0.0638298 0.0368521 0.3111961), wk = 0.0029155 k( 166) = ( 0.0744681 0.0429942 0.3111961), wk = 0.0029155 k( 167) = ( 0.0851064 0.0491362 0.3111961), wk = 0.0029155 k( 168) = ( 0.0957447 0.0552782 0.3111961), wk = 0.0029155 k( 169) = ( 0.1063830 0.0614202 0.3111961), wk = 0.0029155 k( 170) = ( 0.1170213 0.0675623 0.3111961), wk = 0.0029155 k( 171) = ( 0.1276596 0.0737043 0.3111961), wk = 0.0029155 k( 172) = ( 0.1382979 0.0798463 0.3111961), wk = 0.0029155 k( 173) = ( 0.1489362 0.0859883 0.3111961), wk = 0.0029155 k( 174) = ( 0.1595745 0.0921304 0.3111961), wk = 0.0029155 k( 175) = ( 0.1702128 0.0982724 0.3111961), wk = 0.0029155 k( 176) = ( 0.1808511 0.1044144 0.3111961), wk = 0.0029155 k( 177) = ( 0.1914894 0.1105564 0.3111961), wk = 0.0029155 k( 178) = ( 0.2021277 0.1166985 0.3111961), wk = 0.0029155 k( 179) = ( 0.2127660 0.1228405 0.3111961), wk = 0.0029155 k( 180) = ( 0.2234043 0.1289825 0.3111961), wk = 0.0029155 k( 181) = ( 0.2340425 0.1351245 0.3111961), wk = 0.0029155 k( 182) = ( 0.2446809 0.1412666 0.3111961), wk = 0.0029155 k( 183) = ( 0.2553191 0.1474086 0.3111961), wk = 0.0029155 k( 184) = ( 0.2659574 0.1535506 0.3111961), wk = 0.0029155 k( 185) = ( 0.2765957 0.1596926 0.3111961), wk = 0.0029155 k( 186) = ( 0.2872340 0.1658347 0.3111961), wk = 0.0029155 k( 187) = ( 0.2978723 0.1719767 0.3111961), wk = 0.0029155 k( 188) = ( 0.3085106 0.1781187 0.3111961), wk = 0.0029155 k( 189) = ( 0.3191489 0.1842607 0.3111961), wk = 0.0029155 k( 190) = ( 0.3297872 0.1904027 0.3111961), wk = 0.0029155 k( 191) = ( 0.3404255 0.1965448 0.3111961), wk = 0.0029155 k( 192) = ( 0.3510638 0.2026868 0.3111961), wk = 0.0029155 k( 193) = ( 0.3617021 0.2088288 0.3111961), wk = 0.0029155 k( 194) = ( 0.3723404 0.2149708 0.3111961), wk = 0.0029155 k( 195) = ( 0.3829787 0.2211129 0.3111961), wk = 0.0029155 k( 196) = ( 0.3936170 0.2272549 0.3111961), wk = 0.0029155 k( 197) = ( 0.4042553 0.2333969 0.3111961), wk = 0.0029155 k( 198) = ( 0.4148936 0.2395389 0.3111961), wk = 0.0029155 k( 199) = ( 0.4255319 0.2456810 0.3111961), wk = 0.0029155 k( 200) = ( 0.4361702 0.2518230 0.3111961), wk = 0.0029155 k( 201) = ( 0.4468085 0.2579650 0.3111961), wk = 0.0029155 k( 202) = ( 0.4574468 0.2641070 0.3111961), wk = 0.0029155 k( 203) = ( 0.4680851 0.2702491 0.3111961), wk = 0.0029155 k( 204) = ( 0.4787234 0.2763911 0.3111961), wk = 0.0029155 k( 205) = ( 0.4893617 0.2825331 0.3111961), wk = 0.0029155 k( 206) = ( 0.5000000 0.2886751 0.3111961), wk = 0.0029155 k( 207) = ( 0.5000000 0.2886751 0.3111961), wk = 0.0029155 k( 208) = ( 0.4938272 0.2993668 0.3111961), wk = 0.0029155 k( 209) = ( 0.4876543 0.3100585 0.3111961), wk = 0.0029155 k( 210) = ( 0.4814815 0.3207502 0.3111961), wk = 0.0029155 k( 211) = ( 0.4753086 0.3314418 0.3111961), wk = 0.0029155 k( 212) = ( 0.4691358 0.3421335 0.3111961), wk = 0.0029155 k( 213) = ( 0.4629630 0.3528252 0.3111961), wk = 0.0029155 k( 214) = ( 0.4567901 0.3635168 0.3111961), wk = 0.0029155 k( 215) = ( 0.4506173 0.3742085 0.3111961), wk = 0.0029155 k( 216) = ( 0.4444444 0.3849002 0.3111961), wk = 0.0029155 k( 217) = ( 0.4382716 0.3955918 0.3111961), wk = 0.0029155 k( 218) = ( 0.4320988 0.4062835 0.3111961), wk = 0.0029155 k( 219) = ( 0.4259259 0.4169752 0.3111961), wk = 0.0029155 k( 220) = ( 0.4197531 0.4276669 0.3111961), wk = 0.0029155 k( 221) = ( 0.4135802 0.4383585 0.3111961), wk = 0.0029155 k( 222) = ( 0.4074074 0.4490502 0.3111961), wk = 0.0029155 k( 223) = ( 0.4012346 0.4597419 0.3111961), wk = 0.0029155 k( 224) = ( 0.3950617 0.4704335 0.3111961), wk = 0.0029155 k( 225) = ( 0.3888889 0.4811252 0.3111961), wk = 0.0029155 k( 226) = ( 0.3827160 0.4918169 0.3111961), wk = 0.0029155 k( 227) = ( 0.3765432 0.5025086 0.3111961), wk = 0.0029155 k( 228) = ( 0.3703704 0.5132002 0.3111961), wk = 0.0029155 k( 229) = ( 0.3641975 0.5238919 0.3111961), wk = 0.0029155 k( 230) = ( 0.3580247 0.5345836 0.3111961), wk = 0.0029155 k( 231) = ( 0.3518519 0.5452753 0.3111961), wk = 0.0029155 k( 232) = ( 0.3456790 0.5559669 0.3111961), wk = 0.0029155 k( 233) = ( 0.3395062 0.5666586 0.3111961), wk = 0.0029155 k( 234) = ( 0.3333333 0.5773503 0.3111961), wk = 0.0029155 k( 235) = ( 0.3333333 0.5773503 0.3111961), wk = 0.0029155 k( 236) = ( 0.3271605 0.5666586 0.3111961), wk = 0.0029155 k( 237) = ( 0.3209877 0.5559669 0.3111961), wk = 0.0029155 k( 238) = ( 0.3148148 0.5452752 0.3111961), wk = 0.0029155 k( 239) = ( 0.3086420 0.5345836 0.3111961), wk = 0.0029155 k( 240) = ( 0.3024691 0.5238919 0.3111961), wk = 0.0029155 k( 241) = ( 0.2962963 0.5132002 0.3111961), wk = 0.0029155 k( 242) = ( 0.2901235 0.5025086 0.3111961), wk = 0.0029155 k( 243) = ( 0.2839506 0.4918169 0.3111961), wk = 0.0029155 k( 244) = ( 0.2777778 0.4811252 0.3111961), wk = 0.0029155 k( 245) = ( 0.2716049 0.4704336 0.3111961), wk = 0.0029155 k( 246) = ( 0.2654321 0.4597419 0.3111961), wk = 0.0029155 k( 247) = ( 0.2592593 0.4490502 0.3111961), wk = 0.0029155 k( 248) = ( 0.2530864 0.4383585 0.3111961), wk = 0.0029155 k( 249) = ( 0.2469136 0.4276669 0.3111961), wk = 0.0029155 k( 250) = ( 0.2407407 0.4169752 0.3111961), wk = 0.0029155 k( 251) = ( 0.2345679 0.4062835 0.3111961), wk = 0.0029155 k( 252) = ( 0.2283951 0.3955918 0.3111961), wk = 0.0029155 k( 253) = ( 0.2222222 0.3849002 0.3111961), wk = 0.0029155 k( 254) = ( 0.2160494 0.3742085 0.3111961), wk = 0.0029155 k( 255) = ( 0.2098765 0.3635168 0.3111961), wk = 0.0029155 k( 256) = ( 0.2037037 0.3528252 0.3111961), wk = 0.0029155 k( 257) = ( 0.1975309 0.3421335 0.3111961), wk = 0.0029155 k( 258) = ( 0.1913580 0.3314418 0.3111961), wk = 0.0029155 k( 259) = ( 0.1851852 0.3207502 0.3111961), wk = 0.0029155 k( 260) = ( 0.1790123 0.3100585 0.3111961), wk = 0.0029155 k( 261) = ( 0.1728395 0.2993668 0.3111961), wk = 0.0029155 k( 262) = ( 0.1666667 0.2886751 0.3111961), wk = 0.0029155 k( 263) = ( 0.1604938 0.2779835 0.3111961), wk = 0.0029155 k( 264) = ( 0.1543210 0.2672918 0.3111961), wk = 0.0029155 k( 265) = ( 0.1481482 0.2566001 0.3111961), wk = 0.0029155 k( 266) = ( 0.1419753 0.2459085 0.3111961), wk = 0.0029155 k( 267) = ( 0.1358025 0.2352168 0.3111961), wk = 0.0029155 k( 268) = ( 0.1296296 0.2245251 0.3111961), wk = 0.0029155 k( 269) = ( 0.1234568 0.2138334 0.3111961), wk = 0.0029155 k( 270) = ( 0.1172839 0.2031418 0.3111961), wk = 0.0029155 k( 271) = ( 0.1111111 0.1924501 0.3111961), wk = 0.0029155 k( 272) = ( 0.1049383 0.1817584 0.3111961), wk = 0.0029155 k( 273) = ( 0.0987654 0.1710667 0.3111961), wk = 0.0029155 k( 274) = ( 0.0925926 0.1603751 0.3111961), wk = 0.0029155 k( 275) = ( 0.0864198 0.1496834 0.3111961), wk = 0.0029155 k( 276) = ( 0.0802469 0.1389917 0.3111961), wk = 0.0029155 k( 277) = ( 0.0740741 0.1283001 0.3111961), wk = 0.0029155 k( 278) = ( 0.0679012 0.1176084 0.3111961), wk = 0.0029155 k( 279) = ( 0.0617284 0.1069167 0.3111961), wk = 0.0029155 k( 280) = ( 0.0555556 0.0962251 0.3111961), wk = 0.0029155 k( 281) = ( 0.0493827 0.0855334 0.3111961), wk = 0.0029155 k( 282) = ( 0.0432099 0.0748417 0.3111961), wk = 0.0029155 k( 283) = ( 0.0370370 0.0641500 0.3111961), wk = 0.0029155 k( 284) = ( 0.0308642 0.0534584 0.3111961), wk = 0.0029155 k( 285) = ( 0.0246914 0.0427667 0.3111961), wk = 0.0029155 k( 286) = ( 0.0185185 0.0320750 0.3111961), wk = 0.0029155 k( 287) = ( 0.0123457 0.0213833 0.3111961), wk = 0.0029155 k( 288) = ( 0.0061728 0.0106917 0.3111961), wk = 0.0029155 k( 289) = ( 0.0000000 0.0000000 0.3111961), wk = 0.0029155 k( 290) = ( 0.5000000 0.2886751 0.3111961), wk = 0.0029155 k( 291) = ( 0.5000000 0.2886751 0.2992270), wk = 0.0029155 k( 292) = ( 0.5000000 0.2886751 0.2872579), wk = 0.0029155 k( 293) = ( 0.5000000 0.2886751 0.2752888), wk = 0.0029155 k( 294) = ( 0.5000000 0.2886751 0.2633197), wk = 0.0029155 k( 295) = ( 0.5000000 0.2886751 0.2513507), wk = 0.0029155 k( 296) = ( 0.5000000 0.2886751 0.2393816), wk = 0.0029155 k( 297) = ( 0.5000000 0.2886751 0.2274125), wk = 0.0029155 k( 298) = ( 0.5000000 0.2886751 0.2154434), wk = 0.0029155 k( 299) = ( 0.5000000 0.2886751 0.2034743), wk = 0.0029155 k( 300) = ( 0.5000000 0.2886751 0.1915053), wk = 0.0029155 k( 301) = ( 0.5000000 0.2886751 0.1795362), wk = 0.0029155 k( 302) = ( 0.5000000 0.2886751 0.1675671), wk = 0.0029155 k( 303) = ( 0.5000000 0.2886751 0.1555980), wk = 0.0029155 k( 304) = ( 0.5000000 0.2886751 0.1436289), wk = 0.0029155 k( 305) = ( 0.5000000 0.2886751 0.1316599), wk = 0.0029155 k( 306) = ( 0.5000000 0.2886751 0.1196908), wk = 0.0029155 k( 307) = ( 0.5000000 0.2886751 0.1077217), wk = 0.0029155 k( 308) = ( 0.5000000 0.2886751 0.0957526), wk = 0.0029155 k( 309) = ( 0.5000000 0.2886751 0.0837835), wk = 0.0029155 k( 310) = ( 0.5000000 0.2886751 0.0718145), wk = 0.0029155 k( 311) = ( 0.5000000 0.2886751 0.0598454), wk = 0.0029155 k( 312) = ( 0.5000000 0.2886751 0.0478763), wk = 0.0029155 k( 313) = ( 0.5000000 0.2886751 0.0359072), wk = 0.0029155 k( 314) = ( 0.5000000 0.2886751 0.0239382), wk = 0.0029155 k( 315) = ( 0.5000000 0.2886751 0.0119691), wk = 0.0029155 k( 316) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029155 k( 317) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029155 k( 318) = ( 0.3333333 0.5773503 0.0119691), wk = 0.0029155 k( 319) = ( 0.3333333 0.5773503 0.0239382), wk = 0.0029155 k( 320) = ( 0.3333333 0.5773503 0.0359072), wk = 0.0029155 k( 321) = ( 0.3333333 0.5773503 0.0478763), wk = 0.0029155 k( 322) = ( 0.3333333 0.5773503 0.0598454), wk = 0.0029155 k( 323) = ( 0.3333333 0.5773503 0.0718145), wk = 0.0029155 k( 324) = ( 0.3333333 0.5773503 0.0837835), wk = 0.0029155 k( 325) = ( 0.3333333 0.5773503 0.0957526), wk = 0.0029155 k( 326) = ( 0.3333333 0.5773503 0.1077217), wk = 0.0029155 k( 327) = ( 0.3333333 0.5773503 0.1196908), wk = 0.0029155 k( 328) = ( 0.3333333 0.5773503 0.1316599), wk = 0.0029155 k( 329) = ( 0.3333333 0.5773503 0.1436289), wk = 0.0029155 k( 330) = ( 0.3333333 0.5773503 0.1555980), wk = 0.0029155 k( 331) = ( 0.3333333 0.5773503 0.1675671), wk = 0.0029155 k( 332) = ( 0.3333333 0.5773503 0.1795362), wk = 0.0029155 k( 333) = ( 0.3333333 0.5773503 0.1915053), wk = 0.0029155 k( 334) = ( 0.3333333 0.5773503 0.2034743), wk = 0.0029155 k( 335) = ( 0.3333333 0.5773503 0.2154434), wk = 0.0029155 k( 336) = ( 0.3333333 0.5773503 0.2274125), wk = 0.0029155 k( 337) = ( 0.3333333 0.5773503 0.2393816), wk = 0.0029155 k( 338) = ( 0.3333333 0.5773503 0.2513507), wk = 0.0029155 k( 339) = ( 0.3333333 0.5773503 0.2633197), wk = 0.0029155 k( 340) = ( 0.3333333 0.5773503 0.2752888), wk = 0.0029155 k( 341) = ( 0.3333333 0.5773503 0.2872579), wk = 0.0029155 k( 342) = ( 0.3333333 0.5773503 0.2992270), wk = 0.0029155 k( 343) = ( 0.3333333 0.5773503 0.3111961), wk = 0.0029155 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0106383 0.0000000 -0.0000000), wk = 0.0029155 k( 3) = ( 0.0212766 0.0000000 -0.0000000), wk = 0.0029155 k( 4) = ( 0.0319149 -0.0000000 -0.0000000), wk = 0.0029155 k( 5) = ( 0.0425532 0.0000000 0.0000000), wk = 0.0029155 k( 6) = ( 0.0531915 -0.0000000 -0.0000000), wk = 0.0029155 k( 7) = ( 0.0638298 -0.0000000 -0.0000000), wk = 0.0029155 k( 8) = ( 0.0744681 0.0000000 -0.0000000), wk = 0.0029155 k( 9) = ( 0.0851064 0.0000000 0.0000000), wk = 0.0029155 k( 10) = ( 0.0957447 0.0000000 -0.0000000), wk = 0.0029155 k( 11) = ( 0.1063830 -0.0000000 -0.0000000), wk = 0.0029155 k( 12) = ( 0.1170213 0.0000000 0.0000000), wk = 0.0029155 k( 13) = ( 0.1276596 -0.0000000 -0.0000000), wk = 0.0029155 k( 14) = ( 0.1382979 -0.0000000 -0.0000000), wk = 0.0029155 k( 15) = ( 0.1489362 0.0000000 0.0000000), wk = 0.0029155 k( 16) = ( 0.1595745 -0.0000000 -0.0000000), wk = 0.0029155 k( 17) = ( 0.1702128 0.0000000 -0.0000000), wk = 0.0029155 k( 18) = ( 0.1808511 0.0000000 -0.0000000), wk = 0.0029155 k( 19) = ( 0.1914894 0.0000000 -0.0000000), wk = 0.0029155 k( 20) = ( 0.2021277 0.0000000 0.0000000), wk = 0.0029155 k( 21) = ( 0.2127660 -0.0000000 -0.0000000), wk = 0.0029155 k( 22) = ( 0.2234043 -0.0000000 0.0000000), wk = 0.0029155 k( 23) = ( 0.2340425 0.0000000 -0.0000000), wk = 0.0029155 k( 24) = ( 0.2446809 -0.0000000 -0.0000000), wk = 0.0029155 k( 25) = ( 0.2553191 0.0000000 -0.0000000), wk = 0.0029155 k( 26) = ( 0.2659574 0.0000000 0.0000000), wk = 0.0029155 k( 27) = ( 0.2765957 -0.0000000 -0.0000000), wk = 0.0029155 k( 28) = ( 0.2872340 -0.0000000 -0.0000000), wk = 0.0029155 k( 29) = ( 0.2978723 0.0000000 0.0000000), wk = 0.0029155 k( 30) = ( 0.3085106 -0.0000000 -0.0000000), wk = 0.0029155 k( 31) = ( 0.3191489 -0.0000000 -0.0000000), wk = 0.0029155 k( 32) = ( 0.3297872 0.0000000 0.0000000), wk = 0.0029155 k( 33) = ( 0.3404255 0.0000000 0.0000000), wk = 0.0029155 k( 34) = ( 0.3510638 0.0000000 -0.0000000), wk = 0.0029155 k( 35) = ( 0.3617021 0.0000000 -0.0000000), wk = 0.0029155 k( 36) = ( 0.3723404 0.0000000 -0.0000000), wk = 0.0029155 k( 37) = ( 0.3829787 0.0000000 -0.0000000), wk = 0.0029155 k( 38) = ( 0.3936170 0.0000000 0.0000000), wk = 0.0029155 k( 39) = ( 0.4042553 0.0000000 0.0000000), wk = 0.0029155 k( 40) = ( 0.4148936 0.0000000 0.0000000), wk = 0.0029155 k( 41) = ( 0.4255319 0.0000000 0.0000000), wk = 0.0029155 k( 42) = ( 0.4361702 -0.0000000 -0.0000000), wk = 0.0029155 k( 43) = ( 0.4468085 -0.0000000 -0.0000000), wk = 0.0029155 k( 44) = ( 0.4574468 -0.0000000 -0.0000000), wk = 0.0029155 k( 45) = ( 0.4680851 0.0000000 0.0000000), wk = 0.0029155 k( 46) = ( 0.4787234 -0.0000000 0.0000000), wk = 0.0029155 k( 47) = ( 0.4893617 -0.0000000 -0.0000000), wk = 0.0029155 k( 48) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0029155 k( 49) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0029155 k( 50) = ( 0.4938272 0.0123457 -0.0000000), wk = 0.0029155 k( 51) = ( 0.4876543 0.0246914 -0.0000000), wk = 0.0029155 k( 52) = ( 0.4814815 0.0370370 -0.0000000), wk = 0.0029155 k( 53) = ( 0.4753086 0.0493827 0.0000000), wk = 0.0029155 k( 54) = ( 0.4691358 0.0617284 -0.0000000), wk = 0.0029155 k( 55) = ( 0.4629630 0.0740741 -0.0000000), wk = 0.0029155 k( 56) = ( 0.4567901 0.0864198 0.0000000), wk = 0.0029155 k( 57) = ( 0.4506173 0.0987654 0.0000000), wk = 0.0029155 k( 58) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0029155 k( 59) = ( 0.4382716 0.1234568 -0.0000000), wk = 0.0029155 k( 60) = ( 0.4320988 0.1358025 0.0000000), wk = 0.0029155 k( 61) = ( 0.4259259 0.1481482 -0.0000000), wk = 0.0029155 k( 62) = ( 0.4197531 0.1604938 -0.0000000), wk = 0.0029155 k( 63) = ( 0.4135802 0.1728395 -0.0000000), wk = 0.0029155 k( 64) = ( 0.4074074 0.1851852 0.0000000), wk = 0.0029155 k( 65) = ( 0.4012346 0.1975309 -0.0000000), wk = 0.0029155 k( 66) = ( 0.3950617 0.2098765 -0.0000000), wk = 0.0029155 k( 67) = ( 0.3888889 0.2222222 -0.0000000), wk = 0.0029155 k( 68) = ( 0.3827160 0.2345679 0.0000000), wk = 0.0029155 k( 69) = ( 0.3765432 0.2469136 -0.0000000), wk = 0.0029155 k( 70) = ( 0.3703704 0.2592593 -0.0000000), wk = 0.0029155 k( 71) = ( 0.3641975 0.2716049 0.0000000), wk = 0.0029155 k( 72) = ( 0.3580247 0.2839506 0.0000000), wk = 0.0029155 k( 73) = ( 0.3518519 0.2962963 0.0000000), wk = 0.0029155 k( 74) = ( 0.3456790 0.3086420 0.0000000), wk = 0.0029155 k( 75) = ( 0.3395062 0.3209877 0.0000000), wk = 0.0029155 k( 76) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0029155 k( 77) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0029155 k( 78) = ( 0.3271605 0.3271605 0.0000000), wk = 0.0029155 k( 79) = ( 0.3209877 0.3209877 -0.0000000), wk = 0.0029155 k( 80) = ( 0.3148148 0.3148148 -0.0000000), wk = 0.0029155 k( 81) = ( 0.3086420 0.3086420 -0.0000000), wk = 0.0029155 k( 82) = ( 0.3024691 0.3024691 0.0000000), wk = 0.0029155 k( 83) = ( 0.2962963 0.2962963 0.0000000), wk = 0.0029155 k( 84) = ( 0.2901235 0.2901235 0.0000000), wk = 0.0029155 k( 85) = ( 0.2839506 0.2839506 0.0000000), wk = 0.0029155 k( 86) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0029155 k( 87) = ( 0.2716049 0.2716049 0.0000000), wk = 0.0029155 k( 88) = ( 0.2654321 0.2654321 0.0000000), wk = 0.0029155 k( 89) = ( 0.2592593 0.2592593 0.0000000), wk = 0.0029155 k( 90) = ( 0.2530864 0.2530864 0.0000000), wk = 0.0029155 k( 91) = ( 0.2469136 0.2469136 -0.0000000), wk = 0.0029155 k( 92) = ( 0.2407407 0.2407407 0.0000000), wk = 0.0029155 k( 93) = ( 0.2345679 0.2345679 -0.0000000), wk = 0.0029155 k( 94) = ( 0.2283951 0.2283951 0.0000000), wk = 0.0029155 k( 95) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0029155 k( 96) = ( 0.2160494 0.2160494 -0.0000000), wk = 0.0029155 k( 97) = ( 0.2098765 0.2098765 -0.0000000), wk = 0.0029155 k( 98) = ( 0.2037037 0.2037037 0.0000000), wk = 0.0029155 k( 99) = ( 0.1975309 0.1975309 0.0000000), wk = 0.0029155 k( 100) = ( 0.1913580 0.1913580 0.0000000), wk = 0.0029155 k( 101) = ( 0.1851852 0.1851852 0.0000000), wk = 0.0029155 k( 102) = ( 0.1790123 0.1790124 0.0000000), wk = 0.0029155 k( 103) = ( 0.1728395 0.1728395 -0.0000000), wk = 0.0029155 k( 104) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0029155 k( 105) = ( 0.1604938 0.1604938 -0.0000000), wk = 0.0029155 k( 106) = ( 0.1543210 0.1543210 -0.0000000), wk = 0.0029155 k( 107) = ( 0.1481482 0.1481482 0.0000000), wk = 0.0029155 k( 108) = ( 0.1419753 0.1419753 0.0000000), wk = 0.0029155 k( 109) = ( 0.1358025 0.1358025 0.0000000), wk = 0.0029155 k( 110) = ( 0.1296296 0.1296296 0.0000000), wk = 0.0029155 k( 111) = ( 0.1234568 0.1234568 -0.0000000), wk = 0.0029155 k( 112) = ( 0.1172839 0.1172839 -0.0000000), wk = 0.0029155 k( 113) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0029155 k( 114) = ( 0.1049383 0.1049383 -0.0000000), wk = 0.0029155 k( 115) = ( 0.0987654 0.0987654 0.0000000), wk = 0.0029155 k( 116) = ( 0.0925926 0.0925926 0.0000000), wk = 0.0029155 k( 117) = ( 0.0864198 0.0864198 0.0000000), wk = 0.0029155 k( 118) = ( 0.0802469 0.0802469 0.0000000), wk = 0.0029155 k( 119) = ( 0.0740741 0.0740741 -0.0000000), wk = 0.0029155 k( 120) = ( 0.0679012 0.0679012 0.0000000), wk = 0.0029155 k( 121) = ( 0.0617284 0.0617284 -0.0000000), wk = 0.0029155 k( 122) = ( 0.0555556 0.0555556 0.0000000), wk = 0.0029155 k( 123) = ( 0.0493827 0.0493827 0.0000000), wk = 0.0029155 k( 124) = ( 0.0432099 0.0432099 -0.0000000), wk = 0.0029155 k( 125) = ( 0.0370370 0.0370370 -0.0000000), wk = 0.0029155 k( 126) = ( 0.0308642 0.0308642 -0.0000000), wk = 0.0029155 k( 127) = ( 0.0246914 0.0246914 0.0000000), wk = 0.0029155 k( 128) = ( 0.0185185 0.0185185 -0.0000000), wk = 0.0029155 k( 129) = ( 0.0123457 0.0123457 0.0000000), wk = 0.0029155 k( 130) = ( 0.0061728 0.0061728 0.0000000), wk = 0.0029155 k( 131) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 133) = ( 0.0000000 0.0000000 0.0192308), wk = 0.0029155 k( 134) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0029155 k( 135) = ( 0.0000000 0.0000000 0.0576923), wk = 0.0029155 k( 136) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0029155 k( 137) = ( 0.0000000 0.0000000 0.0961538), wk = 0.0029155 k( 138) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0029155 k( 139) = ( 0.0000000 0.0000000 0.1346154), wk = 0.0029155 k( 140) = ( 0.0000000 0.0000000 0.1538461), wk = 0.0029155 k( 141) = ( 0.0000000 0.0000000 0.1730769), wk = 0.0029155 k( 142) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0029155 k( 143) = ( 0.0000000 0.0000000 0.2115385), wk = 0.0029155 k( 144) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0029155 k( 145) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0029155 k( 146) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0029155 k( 147) = ( 0.0000000 0.0000000 0.2884615), wk = 0.0029155 k( 148) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0029155 k( 149) = ( 0.0000000 0.0000000 0.3269231), wk = 0.0029155 k( 150) = ( 0.0000000 0.0000000 0.3461538), wk = 0.0029155 k( 151) = ( 0.0000000 0.0000000 0.3653846), wk = 0.0029155 k( 152) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0029155 k( 153) = ( 0.0000000 0.0000000 0.4038461), wk = 0.0029155 k( 154) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0029155 k( 155) = ( 0.0000000 0.0000000 0.4423077), wk = 0.0029155 k( 156) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0029155 k( 157) = ( 0.0000000 0.0000000 0.4807692), wk = 0.0029155 k( 158) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029155 k( 159) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029155 k( 160) = ( 0.0106383 0.0000000 0.5000000), wk = 0.0029155 k( 161) = ( 0.0212766 0.0000000 0.5000000), wk = 0.0029155 k( 162) = ( 0.0319149 -0.0000000 0.5000000), wk = 0.0029155 k( 163) = ( 0.0425532 0.0000000 0.5000000), wk = 0.0029155 k( 164) = ( 0.0531915 -0.0000000 0.5000000), wk = 0.0029155 k( 165) = ( 0.0638298 -0.0000000 0.5000000), wk = 0.0029155 k( 166) = ( 0.0744681 0.0000000 0.5000000), wk = 0.0029155 k( 167) = ( 0.0851064 0.0000000 0.5000000), wk = 0.0029155 k( 168) = ( 0.0957447 0.0000000 0.5000000), wk = 0.0029155 k( 169) = ( 0.1063830 -0.0000000 0.5000000), wk = 0.0029155 k( 170) = ( 0.1170213 0.0000000 0.5000000), wk = 0.0029155 k( 171) = ( 0.1276596 -0.0000000 0.5000000), wk = 0.0029155 k( 172) = ( 0.1382979 -0.0000000 0.5000000), wk = 0.0029155 k( 173) = ( 0.1489362 0.0000000 0.5000000), wk = 0.0029155 k( 174) = ( 0.1595745 -0.0000000 0.5000000), wk = 0.0029155 k( 175) = ( 0.1702128 0.0000000 0.5000000), wk = 0.0029155 k( 176) = ( 0.1808511 0.0000000 0.5000000), wk = 0.0029155 k( 177) = ( 0.1914894 0.0000000 0.5000000), wk = 0.0029155 k( 178) = ( 0.2021277 0.0000000 0.5000000), wk = 0.0029155 k( 179) = ( 0.2127660 -0.0000000 0.5000000), wk = 0.0029155 k( 180) = ( 0.2234043 -0.0000000 0.5000000), wk = 0.0029155 k( 181) = ( 0.2340425 0.0000000 0.5000000), wk = 0.0029155 k( 182) = ( 0.2446809 -0.0000000 0.5000000), wk = 0.0029155 k( 183) = ( 0.2553191 0.0000000 0.5000000), wk = 0.0029155 k( 184) = ( 0.2659574 0.0000000 0.5000000), wk = 0.0029155 k( 185) = ( 0.2765957 -0.0000000 0.5000000), wk = 0.0029155 k( 186) = ( 0.2872340 -0.0000000 0.5000000), wk = 0.0029155 k( 187) = ( 0.2978723 0.0000000 0.5000000), wk = 0.0029155 k( 188) = ( 0.3085106 -0.0000000 0.5000000), wk = 0.0029155 k( 189) = ( 0.3191489 -0.0000000 0.5000000), wk = 0.0029155 k( 190) = ( 0.3297872 0.0000000 0.5000000), wk = 0.0029155 k( 191) = ( 0.3404255 0.0000000 0.5000000), wk = 0.0029155 k( 192) = ( 0.3510638 0.0000000 0.5000000), wk = 0.0029155 k( 193) = ( 0.3617021 0.0000000 0.5000000), wk = 0.0029155 k( 194) = ( 0.3723404 0.0000000 0.5000000), wk = 0.0029155 k( 195) = ( 0.3829787 0.0000000 0.5000000), wk = 0.0029155 k( 196) = ( 0.3936170 0.0000000 0.5000000), wk = 0.0029155 k( 197) = ( 0.4042553 0.0000000 0.5000000), wk = 0.0029155 k( 198) = ( 0.4148936 0.0000000 0.5000000), wk = 0.0029155 k( 199) = ( 0.4255319 0.0000000 0.5000000), wk = 0.0029155 k( 200) = ( 0.4361702 -0.0000000 0.5000000), wk = 0.0029155 k( 201) = ( 0.4468085 -0.0000000 0.5000000), wk = 0.0029155 k( 202) = ( 0.4574468 -0.0000000 0.5000000), wk = 0.0029155 k( 203) = ( 0.4680851 0.0000000 0.5000000), wk = 0.0029155 k( 204) = ( 0.4787234 -0.0000000 0.5000000), wk = 0.0029155 k( 205) = ( 0.4893617 -0.0000000 0.5000000), wk = 0.0029155 k( 206) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029155 k( 207) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029155 k( 208) = ( 0.4938272 0.0123457 0.5000000), wk = 0.0029155 k( 209) = ( 0.4876543 0.0246914 0.5000000), wk = 0.0029155 k( 210) = ( 0.4814815 0.0370370 0.5000000), wk = 0.0029155 k( 211) = ( 0.4753086 0.0493827 0.5000000), wk = 0.0029155 k( 212) = ( 0.4691358 0.0617284 0.5000000), wk = 0.0029155 k( 213) = ( 0.4629630 0.0740741 0.5000000), wk = 0.0029155 k( 214) = ( 0.4567901 0.0864198 0.5000000), wk = 0.0029155 k( 215) = ( 0.4506173 0.0987654 0.5000000), wk = 0.0029155 k( 216) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0029155 k( 217) = ( 0.4382716 0.1234568 0.5000000), wk = 0.0029155 k( 218) = ( 0.4320988 0.1358025 0.5000000), wk = 0.0029155 k( 219) = ( 0.4259259 0.1481482 0.5000000), wk = 0.0029155 k( 220) = ( 0.4197531 0.1604938 0.5000000), wk = 0.0029155 k( 221) = ( 0.4135802 0.1728395 0.5000000), wk = 0.0029155 k( 222) = ( 0.4074074 0.1851852 0.5000000), wk = 0.0029155 k( 223) = ( 0.4012346 0.1975309 0.5000000), wk = 0.0029155 k( 224) = ( 0.3950617 0.2098765 0.5000000), wk = 0.0029155 k( 225) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0029155 k( 226) = ( 0.3827160 0.2345679 0.5000000), wk = 0.0029155 k( 227) = ( 0.3765432 0.2469136 0.5000000), wk = 0.0029155 k( 228) = ( 0.3703704 0.2592593 0.5000000), wk = 0.0029155 k( 229) = ( 0.3641975 0.2716049 0.5000000), wk = 0.0029155 k( 230) = ( 0.3580247 0.2839506 0.5000000), wk = 0.0029155 k( 231) = ( 0.3518519 0.2962963 0.5000000), wk = 0.0029155 k( 232) = ( 0.3456790 0.3086420 0.5000000), wk = 0.0029155 k( 233) = ( 0.3395062 0.3209877 0.5000000), wk = 0.0029155 k( 234) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029155 k( 235) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029155 k( 236) = ( 0.3271605 0.3271605 0.5000000), wk = 0.0029155 k( 237) = ( 0.3209877 0.3209877 0.5000000), wk = 0.0029155 k( 238) = ( 0.3148148 0.3148148 0.5000000), wk = 0.0029155 k( 239) = ( 0.3086420 0.3086420 0.5000000), wk = 0.0029155 k( 240) = ( 0.3024691 0.3024691 0.5000000), wk = 0.0029155 k( 241) = ( 0.2962963 0.2962963 0.5000000), wk = 0.0029155 k( 242) = ( 0.2901235 0.2901235 0.5000000), wk = 0.0029155 k( 243) = ( 0.2839506 0.2839506 0.5000000), wk = 0.0029155 k( 244) = ( 0.2777778 0.2777778 0.5000000), wk = 0.0029155 k( 245) = ( 0.2716049 0.2716049 0.5000000), wk = 0.0029155 k( 246) = ( 0.2654321 0.2654321 0.5000000), wk = 0.0029155 k( 247) = ( 0.2592593 0.2592593 0.5000000), wk = 0.0029155 k( 248) = ( 0.2530864 0.2530864 0.5000000), wk = 0.0029155 k( 249) = ( 0.2469136 0.2469136 0.5000000), wk = 0.0029155 k( 250) = ( 0.2407407 0.2407407 0.5000000), wk = 0.0029155 k( 251) = ( 0.2345679 0.2345679 0.5000000), wk = 0.0029155 k( 252) = ( 0.2283951 0.2283951 0.5000000), wk = 0.0029155 k( 253) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0029155 k( 254) = ( 0.2160494 0.2160494 0.5000000), wk = 0.0029155 k( 255) = ( 0.2098765 0.2098765 0.5000000), wk = 0.0029155 k( 256) = ( 0.2037037 0.2037037 0.5000000), wk = 0.0029155 k( 257) = ( 0.1975309 0.1975309 0.5000000), wk = 0.0029155 k( 258) = ( 0.1913580 0.1913580 0.5000000), wk = 0.0029155 k( 259) = ( 0.1851852 0.1851852 0.5000000), wk = 0.0029155 k( 260) = ( 0.1790123 0.1790124 0.5000000), wk = 0.0029155 k( 261) = ( 0.1728395 0.1728395 0.5000000), wk = 0.0029155 k( 262) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0029155 k( 263) = ( 0.1604938 0.1604938 0.5000000), wk = 0.0029155 k( 264) = ( 0.1543210 0.1543210 0.5000000), wk = 0.0029155 k( 265) = ( 0.1481482 0.1481482 0.5000000), wk = 0.0029155 k( 266) = ( 0.1419753 0.1419753 0.5000000), wk = 0.0029155 k( 267) = ( 0.1358025 0.1358025 0.5000000), wk = 0.0029155 k( 268) = ( 0.1296296 0.1296296 0.5000000), wk = 0.0029155 k( 269) = ( 0.1234568 0.1234568 0.5000000), wk = 0.0029155 k( 270) = ( 0.1172839 0.1172839 0.5000000), wk = 0.0029155 k( 271) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0029155 k( 272) = ( 0.1049383 0.1049383 0.5000000), wk = 0.0029155 k( 273) = ( 0.0987654 0.0987654 0.5000000), wk = 0.0029155 k( 274) = ( 0.0925926 0.0925926 0.5000000), wk = 0.0029155 k( 275) = ( 0.0864198 0.0864198 0.5000000), wk = 0.0029155 k( 276) = ( 0.0802469 0.0802469 0.5000000), wk = 0.0029155 k( 277) = ( 0.0740741 0.0740741 0.5000000), wk = 0.0029155 k( 278) = ( 0.0679012 0.0679012 0.5000000), wk = 0.0029155 k( 279) = ( 0.0617284 0.0617284 0.5000000), wk = 0.0029155 k( 280) = ( 0.0555556 0.0555556 0.5000000), wk = 0.0029155 k( 281) = ( 0.0493827 0.0493827 0.5000000), wk = 0.0029155 k( 282) = ( 0.0432099 0.0432099 0.5000000), wk = 0.0029155 k( 283) = ( 0.0370370 0.0370370 0.5000000), wk = 0.0029155 k( 284) = ( 0.0308642 0.0308642 0.5000000), wk = 0.0029155 k( 285) = ( 0.0246914 0.0246914 0.5000000), wk = 0.0029155 k( 286) = ( 0.0185185 0.0185185 0.5000000), wk = 0.0029155 k( 287) = ( 0.0123457 0.0123457 0.5000000), wk = 0.0029155 k( 288) = ( 0.0061728 0.0061728 0.5000000), wk = 0.0029155 k( 289) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029155 k( 290) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029155 k( 291) = ( 0.5000000 0.0000000 0.4807692), wk = 0.0029155 k( 292) = ( 0.5000000 0.0000000 0.4615385), wk = 0.0029155 k( 293) = ( 0.5000000 0.0000000 0.4423077), wk = 0.0029155 k( 294) = ( 0.5000000 0.0000000 0.4230769), wk = 0.0029155 k( 295) = ( 0.5000000 0.0000000 0.4038461), wk = 0.0029155 k( 296) = ( 0.5000000 0.0000000 0.3846154), wk = 0.0029155 k( 297) = ( 0.5000000 0.0000000 0.3653846), wk = 0.0029155 k( 298) = ( 0.5000000 0.0000000 0.3461538), wk = 0.0029155 k( 299) = ( 0.5000000 0.0000000 0.3269231), wk = 0.0029155 k( 300) = ( 0.5000000 0.0000000 0.3076923), wk = 0.0029155 k( 301) = ( 0.5000000 0.0000000 0.2884615), wk = 0.0029155 k( 302) = ( 0.5000000 0.0000000 0.2692308), wk = 0.0029155 k( 303) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0029155 k( 304) = ( 0.5000000 0.0000000 0.2307692), wk = 0.0029155 k( 305) = ( 0.5000000 0.0000000 0.2115385), wk = 0.0029155 k( 306) = ( 0.5000000 0.0000000 0.1923077), wk = 0.0029155 k( 307) = ( 0.5000000 0.0000000 0.1730769), wk = 0.0029155 k( 308) = ( 0.5000000 0.0000000 0.1538461), wk = 0.0029155 k( 309) = ( 0.5000000 0.0000000 0.1346154), wk = 0.0029155 k( 310) = ( 0.5000000 0.0000000 0.1153846), wk = 0.0029155 k( 311) = ( 0.5000000 0.0000000 0.0961538), wk = 0.0029155 k( 312) = ( 0.5000000 0.0000000 0.0769231), wk = 0.0029155 k( 313) = ( 0.5000000 0.0000000 0.0576923), wk = 0.0029155 k( 314) = ( 0.5000000 0.0000000 0.0384615), wk = 0.0029155 k( 315) = ( 0.5000000 0.0000000 0.0192308), wk = 0.0029155 k( 316) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0029155 k( 317) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0029155 k( 318) = ( 0.3333333 0.3333333 0.0192308), wk = 0.0029155 k( 319) = ( 0.3333333 0.3333333 0.0384615), wk = 0.0029155 k( 320) = ( 0.3333333 0.3333333 0.0576923), wk = 0.0029155 k( 321) = ( 0.3333333 0.3333333 0.0769231), wk = 0.0029155 k( 322) = ( 0.3333333 0.3333333 0.0961538), wk = 0.0029155 k( 323) = ( 0.3333333 0.3333333 0.1153846), wk = 0.0029155 k( 324) = ( 0.3333333 0.3333333 0.1346154), wk = 0.0029155 k( 325) = ( 0.3333333 0.3333333 0.1538461), wk = 0.0029155 k( 326) = ( 0.3333333 0.3333333 0.1730769), wk = 0.0029155 k( 327) = ( 0.3333333 0.3333333 0.1923077), wk = 0.0029155 k( 328) = ( 0.3333333 0.3333333 0.2115385), wk = 0.0029155 k( 329) = ( 0.3333333 0.3333333 0.2307692), wk = 0.0029155 k( 330) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0029155 k( 331) = ( 0.3333333 0.3333333 0.2692308), wk = 0.0029155 k( 332) = ( 0.3333333 0.3333333 0.2884615), wk = 0.0029155 k( 333) = ( 0.3333333 0.3333333 0.3076923), wk = 0.0029155 k( 334) = ( 0.3333333 0.3333333 0.3269231), wk = 0.0029155 k( 335) = ( 0.3333333 0.3333333 0.3461538), wk = 0.0029155 k( 336) = ( 0.3333333 0.3333333 0.3653846), wk = 0.0029155 k( 337) = ( 0.3333333 0.3333333 0.3846154), wk = 0.0029155 k( 338) = ( 0.3333333 0.3333333 0.4038462), wk = 0.0029155 k( 339) = ( 0.3333333 0.3333333 0.4230769), wk = 0.0029155 k( 340) = ( 0.3333333 0.3333333 0.4423077), wk = 0.0029155 k( 341) = ( 0.3333333 0.3333333 0.4615385), wk = 0.0029155 k( 342) = ( 0.3333333 0.3333333 0.4807692), wk = 0.0029155 k( 343) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029155 Dense grid: 79091 G-vectors FFT dimensions: ( 48, 48, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 596, 34) NL pseudopotentials 0.59 Mb ( 298, 130) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2201) G-vector shells 0.01 Mb ( 977) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.24 Mb ( 596, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.13 Mb ( 130, 2, 34) The potential is recalculated from file : ./Li2FeS2.save/charge-density.dat Starting wfc are 54 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.7 secs Computing kpt #: 2 total cpu time spent up to now is 3.2 secs Computing kpt #: 3 total cpu time spent up to now is 3.5 secs Computing kpt #: 4 total cpu time spent up to now is 3.9 secs Computing kpt #: 5 total cpu time spent up to now is 4.3 secs Computing kpt #: 6 total cpu time spent up to now is 4.6 secs Computing kpt #: 7 total cpu time spent up to now is 5.2 secs Computing kpt #: 8 total cpu time spent up to now is 5.6 secs Computing kpt #: 9 total cpu time spent up to now is 6.0 secs Computing kpt #: 10 total cpu time spent up to now is 6.4 secs Computing kpt #: 11 total cpu time spent up to now is 6.8 secs Computing kpt #: 12 total cpu time spent up to now is 7.2 secs Computing kpt #: 13 total cpu time spent up to now is 7.6 secs Computing kpt #: 14 total cpu time spent up to now is 8.0 secs Computing kpt #: 15 total cpu time spent up to now is 8.4 secs Computing kpt #: 16 total cpu time spent up to now is 8.9 secs Computing kpt #: 17 total cpu time spent up to now is 9.3 secs Computing kpt #: 18 total cpu time spent up to now is 9.7 secs Computing kpt #: 19 total cpu time spent up to now is 10.1 secs Computing kpt #: 20 total cpu time spent up to now is 10.6 secs Computing kpt #: 21 total cpu time spent up to now is 11.0 secs Computing kpt #: 22 total cpu time spent up to now is 11.4 secs Computing kpt #: 23 total cpu time spent up to now is 11.9 secs Computing kpt #: 24 total cpu time spent up to now is 12.3 secs Computing kpt #: 25 total cpu time spent up to now is 12.8 secs Computing kpt #: 26 total cpu time spent up to now is 13.4 secs Computing kpt #: 27 total cpu time spent up to now is 13.9 secs Computing kpt #: 28 total cpu time spent up to now is 14.4 secs Computing kpt #: 29 total cpu time spent up to now is 15.0 secs Computing kpt #: 30 total cpu time spent up to now is 15.5 secs Computing kpt #: 31 total cpu time spent up to now is 16.0 secs Computing kpt #: 32 total cpu time spent up to now is 16.5 secs Computing kpt #: 33 total cpu time spent up to now is 17.1 secs Computing kpt #: 34 total cpu time spent up to now is 17.6 secs Computing kpt #: 35 total cpu time spent up to now is 18.1 secs Computing kpt #: 36 total cpu time spent up to now is 18.7 secs Computing kpt #: 37 total cpu time spent up to now is 19.2 secs Computing kpt #: 38 total cpu time spent up to now is 19.8 secs Computing kpt #: 39 total cpu time spent up to now is 20.3 secs Computing kpt #: 40 total cpu time spent up to now is 20.8 secs Computing kpt #: 41 total cpu time spent up to now is 21.4 secs Computing kpt #: 42 total cpu time spent up to now is 21.9 secs Computing kpt #: 43 total cpu time spent up to now is 22.4 secs Computing kpt #: 44 total cpu time spent up to now is 23.0 secs Computing kpt #: 45 total cpu time spent up to now is 23.5 secs Computing kpt #: 46 total cpu time spent up to now is 24.1 secs Computing kpt #: 47 total cpu time spent up to now is 24.6 secs Computing kpt #: 48 total cpu time spent up to now is 25.1 secs Computing kpt #: 49 total cpu time spent up to now is 25.6 secs Computing kpt #: 50 total cpu time spent up to now is 26.2 secs Computing kpt #: 51 total cpu time spent up to now is 26.6 secs Computing kpt #: 52 total cpu time spent up to now is 27.1 secs Computing kpt #: 53 total cpu time spent up to now is 27.6 secs Computing kpt #: 54 total cpu time spent up to now is 28.1 secs Computing kpt #: 55 total cpu time spent up to now is 28.6 secs Computing kpt #: 56 total cpu time spent up to now is 29.1 secs Computing kpt #: 57 total cpu time spent up to now is 29.6 secs Computing kpt #: 58 total cpu time spent up to now is 30.1 secs Computing kpt #: 59 total cpu time spent up to now is 30.6 secs Computing kpt #: 60 total cpu time spent up to now is 31.2 secs Computing kpt #: 61 total cpu time spent up to now is 31.7 secs Computing kpt #: 62 total cpu time spent up to now is 32.2 secs Computing kpt #: 63 total cpu time spent up to now is 32.8 secs Computing kpt #: 64 total cpu time spent up to now is 33.3 secs Computing kpt #: 65 total cpu time spent up to now is 33.8 secs Computing kpt #: 66 total cpu time spent up to now is 34.4 secs Computing kpt #: 67 total cpu time spent up to now is 34.9 secs Computing kpt #: 68 total cpu time spent up to now is 35.5 secs Computing kpt #: 69 total cpu time spent up to now is 36.0 secs Computing kpt #: 70 total cpu time spent up to now is 36.6 secs Computing kpt #: 71 total cpu time spent up to now is 37.1 secs Computing kpt #: 72 total cpu time spent up to now is 37.7 secs Computing kpt #: 73 total cpu time spent up to now is 38.2 secs Computing kpt #: 74 total cpu time spent up to now is 38.8 secs Computing kpt #: 75 total cpu time spent up to now is 39.3 secs Computing kpt #: 76 total cpu time spent up to now is 39.8 secs Computing kpt #: 77 total cpu time spent up to now is 40.5 secs Computing kpt #: 78 total cpu time spent up to now is 41.0 secs Computing kpt #: 79 total cpu time spent up to now is 41.5 secs Computing kpt #: 80 total cpu time spent up to now is 42.0 secs Computing kpt #: 81 total cpu time spent up to now is 42.6 secs Computing kpt #: 82 total cpu time spent up to now is 43.1 secs Computing kpt #: 83 total cpu time spent up to now is 43.6 secs Computing kpt #: 84 total cpu time spent up to now is 44.2 secs Computing kpt #: 85 total cpu time spent up to now is 44.7 secs Computing kpt #: 86 total cpu time spent up to now is 45.2 secs Computing kpt #: 87 total cpu time spent up to now is 45.7 secs Computing kpt #: 88 total cpu time spent up to now is 46.2 secs Computing kpt #: 89 total cpu time spent up to now is 46.7 secs Computing kpt #: 90 total cpu time spent up to now is 47.2 secs Computing kpt #: 91 total cpu time spent up to now is 47.6 secs Computing kpt #: 92 total cpu time spent up to now is 48.1 secs Computing kpt #: 93 total cpu time spent up to now is 48.5 secs Computing kpt #: 94 total cpu time spent up to now is 49.0 secs Computing kpt #: 95 total cpu time spent up to now is 49.4 secs Computing kpt #: 96 total cpu time spent up to now is 49.9 secs Computing kpt #: 97 total cpu time spent up to now is 50.3 secs Computing kpt #: 98 total cpu time spent up to now is 50.7 secs Computing kpt #: 99 total cpu time spent up to now is 51.2 secs Computing kpt #: 100 total cpu time spent up to now is 51.6 secs Computing kpt #: 101 total cpu time spent up to now is 52.0 secs Computing kpt #: 102 total cpu time spent up to now is 52.5 secs Computing kpt #: 103 total cpu time spent up to now is 52.9 secs Computing kpt #: 104 total cpu time spent up to now is 53.4 secs Computing kpt #: 105 total cpu time spent up to now is 53.8 secs Computing kpt #: 106 total cpu time spent up to now is 54.3 secs Computing kpt #: 107 total cpu time spent up to now is 54.8 secs Computing kpt #: 108 total cpu time spent up to now is 55.4 secs Computing kpt #: 109 total cpu time spent up to now is 55.9 secs Computing kpt #: 110 total cpu time spent up to now is 56.3 secs Computing kpt #: 111 total cpu time spent up to now is 56.8 secs Computing kpt #: 112 total cpu time spent up to now is 57.2 secs Computing kpt #: 113 total cpu time spent up to now is 57.7 secs Computing kpt #: 114 total cpu time spent up to now is 58.1 secs Computing kpt #: 115 total cpu time spent up to now is 58.5 secs Computing kpt #: 116 total cpu time spent up to now is 58.9 secs Computing kpt #: 117 total cpu time spent up to now is 59.3 secs Computing kpt #: 118 total cpu time spent up to now is 59.7 secs Computing kpt #: 119 total cpu time spent up to now is 60.1 secs Computing kpt #: 120 total cpu time spent up to now is 60.5 secs Computing kpt #: 121 total cpu time spent up to now is 60.9 secs Computing kpt #: 122 total cpu time spent up to now is 61.3 secs Computing kpt #: 123 total cpu time spent up to now is 61.7 secs Computing kpt #: 124 total cpu time spent up to now is 62.1 secs Computing kpt #: 125 total cpu time spent up to now is 62.5 secs Computing kpt #: 126 total cpu time spent up to now is 62.8 secs Computing kpt #: 127 total cpu time spent up to now is 63.2 secs Computing kpt #: 128 total cpu time spent up to now is 63.6 secs Computing kpt #: 129 total cpu time spent up to now is 64.0 secs Computing kpt #: 130 total cpu time spent up to now is 64.3 secs Computing kpt #: 131 total cpu time spent up to now is 64.7 secs Computing kpt #: 132 total cpu time spent up to now is 65.1 secs Computing kpt #: 133 total cpu time spent up to now is 65.4 secs Computing kpt #: 134 total cpu time spent up to now is 65.8 secs Computing kpt #: 135 total cpu time spent up to now is 66.2 secs Computing kpt #: 136 total cpu time spent up to now is 66.6 secs Computing kpt #: 137 total cpu time spent up to now is 67.0 secs Computing kpt #: 138 total cpu time spent up to now is 67.3 secs Computing kpt #: 139 total cpu time spent up to now is 67.7 secs Computing kpt #: 140 total cpu time spent up to now is 68.1 secs Computing kpt #: 141 total cpu time spent up to now is 68.5 secs Computing kpt #: 142 total cpu time spent up to now is 68.9 secs Computing kpt #: 143 total cpu time spent up to now is 69.3 secs Computing kpt #: 144 total cpu time spent up to now is 69.7 secs Computing kpt #: 145 total cpu time spent up to now is 70.3 secs Computing kpt #: 146 total cpu time spent up to now is 70.7 secs Computing kpt #: 147 total cpu time spent up to now is 71.1 secs Computing kpt #: 148 total cpu time spent up to now is 71.5 secs Computing kpt #: 149 total cpu time spent up to now is 71.9 secs Computing kpt #: 150 total cpu time spent up to now is 72.3 secs Computing kpt #: 151 total cpu time spent up to now is 72.7 secs Computing kpt #: 152 total cpu time spent up to now is 73.1 secs Computing kpt #: 153 total cpu time spent up to now is 73.5 secs Computing kpt #: 154 total cpu time spent up to now is 73.9 secs Computing kpt #: 155 total cpu time spent up to now is 74.4 secs Computing kpt #: 156 total cpu time spent up to now is 74.8 secs Computing kpt #: 157 total cpu time spent up to now is 75.2 secs Computing kpt #: 158 total cpu time spent up to now is 75.6 secs Computing kpt #: 159 total cpu time spent up to now is 76.0 secs Computing kpt #: 160 total cpu time spent up to now is 76.4 secs Computing kpt #: 161 total cpu time spent up to now is 76.8 secs Computing kpt #: 162 total cpu time spent up to now is 77.3 secs Computing kpt #: 163 total cpu time spent up to now is 77.7 secs Computing kpt #: 164 total cpu time spent up to now is 78.1 secs Computing kpt #: 165 total cpu time spent up to now is 78.5 secs Computing kpt #: 166 total cpu time spent up to now is 78.9 secs Computing kpt #: 167 total cpu time spent up to now is 79.4 secs Computing kpt #: 168 total cpu time spent up to now is 79.8 secs Computing kpt #: 169 total cpu time spent up to now is 80.2 secs Computing kpt #: 170 total cpu time spent up to now is 80.6 secs Computing kpt #: 171 total cpu time spent up to now is 81.1 secs Computing kpt #: 172 total cpu time spent up to now is 81.5 secs Computing kpt #: 173 total cpu time spent up to now is 81.9 secs Computing kpt #: 174 total cpu time spent up to now is 82.3 secs Computing kpt #: 175 total cpu time spent up to now is 82.8 secs Computing kpt #: 176 total cpu time spent up to now is 83.2 secs Computing kpt #: 177 total cpu time spent up to now is 83.6 secs Computing kpt #: 178 total cpu time spent up to now is 84.0 secs Computing kpt #: 179 total cpu time spent up to now is 84.4 secs Computing kpt #: 180 total cpu time spent up to now is 84.9 secs Computing kpt #: 181 total cpu time spent up to now is 85.3 secs Computing kpt #: 182 total cpu time spent up to now is 85.7 secs Computing kpt #: 183 total cpu time spent up to now is 86.1 secs Computing kpt #: 184 total cpu time spent up to now is 86.5 secs Computing kpt #: 185 total cpu time spent up to now is 86.9 secs Computing kpt #: 186 total cpu time spent up to now is 87.3 secs Computing kpt #: 187 total cpu time spent up to now is 87.8 secs Computing kpt #: 188 total cpu time spent up to now is 88.3 secs Computing kpt #: 189 total cpu time spent up to now is 88.8 secs Computing kpt #: 190 total cpu time spent up to now is 89.3 secs Computing kpt #: 191 total cpu time spent up to now is 89.7 secs Computing kpt #: 192 total cpu time spent up to now is 90.1 secs Computing kpt #: 193 total cpu time spent up to now is 90.5 secs Computing kpt #: 194 total cpu time spent up to now is 90.9 secs Computing kpt #: 195 total cpu time spent up to now is 91.3 secs Computing kpt #: 196 total cpu time spent up to now is 91.6 secs Computing kpt #: 197 total cpu time spent up to now is 92.0 secs Computing kpt #: 198 total cpu time spent up to now is 92.4 secs Computing kpt #: 199 total cpu time spent up to now is 92.8 secs Computing kpt #: 200 total cpu time spent up to now is 93.2 secs Computing kpt #: 201 total cpu time spent up to now is 93.5 secs Computing kpt #: 202 total cpu time spent up to now is 93.9 secs Computing kpt #: 203 total cpu time spent up to now is 94.3 secs Computing kpt #: 204 total cpu time spent up to now is 94.7 secs Computing kpt #: 205 total cpu time spent up to now is 95.0 secs Computing kpt #: 206 total cpu time spent up to now is 95.4 secs Computing kpt #: 207 total cpu time spent up to now is 95.8 secs Computing kpt #: 208 total cpu time spent up to now is 96.2 secs Computing kpt #: 209 total cpu time spent up to now is 96.5 secs Computing kpt #: 210 total cpu time spent up to now is 96.9 secs Computing kpt #: 211 total cpu time spent up to now is 97.3 secs Computing kpt #: 212 total cpu time spent up to now is 97.6 secs Computing kpt #: 213 total cpu time spent up to now is 98.0 secs Computing kpt #: 214 total cpu time spent up to now is 98.4 secs Computing kpt #: 215 total cpu time spent up to now is 98.8 secs Computing kpt #: 216 total cpu time spent up to now is 99.2 secs Computing kpt #: 217 total cpu time spent up to now is 99.6 secs Computing kpt #: 218 total cpu time spent up to now is 99.9 secs Computing kpt #: 219 total cpu time spent up to now is 100.3 secs Computing kpt #: 220 total cpu time spent up to now is 100.7 secs Computing kpt #: 221 total cpu time spent up to now is 101.1 secs Computing kpt #: 222 total cpu time spent up to now is 101.5 secs Computing kpt #: 223 total cpu time spent up to now is 101.9 secs Computing kpt #: 224 total cpu time spent up to now is 102.4 secs Computing kpt #: 225 total cpu time spent up to now is 102.8 secs Computing kpt #: 226 total cpu time spent up to now is 103.2 secs Computing kpt #: 227 total cpu time spent up to now is 103.6 secs Computing kpt #: 228 total cpu time spent up to now is 104.1 secs Computing kpt #: 229 total cpu time spent up to now is 104.5 secs Computing kpt #: 230 total cpu time spent up to now is 104.9 secs Computing kpt #: 231 total cpu time spent up to now is 105.4 secs Computing kpt #: 232 total cpu time spent up to now is 105.8 secs Computing kpt #: 233 total cpu time spent up to now is 106.3 secs Computing kpt #: 234 total cpu time spent up to now is 106.8 secs Computing kpt #: 235 total cpu time spent up to now is 107.3 secs Computing kpt #: 236 total cpu time spent up to now is 107.8 secs Computing kpt #: 237 total cpu time spent up to now is 108.3 secs Computing kpt #: 238 total cpu time spent up to now is 108.8 secs Computing kpt #: 239 total cpu time spent up to now is 109.4 secs Computing kpt #: 240 total cpu time spent up to now is 109.8 secs Computing kpt #: 241 total cpu time spent up to now is 110.3 secs Computing kpt #: 242 total cpu time spent up to now is 110.7 secs Computing kpt #: 243 total cpu time spent up to now is 111.2 secs Computing kpt #: 244 total cpu time spent up to now is 111.6 secs Computing kpt #: 245 total cpu time spent up to now is 112.1 secs Computing kpt #: 246 total cpu time spent up to now is 112.5 secs Computing kpt #: 247 total cpu time spent up to now is 112.9 secs Computing kpt #: 248 total cpu time spent up to now is 113.4 secs Computing kpt #: 249 total cpu time spent up to now is 113.8 secs Computing kpt #: 250 total cpu time spent up to now is 114.2 secs Computing kpt #: 251 total cpu time spent up to now is 114.6 secs Computing kpt #: 252 total cpu time spent up to now is 115.1 secs Computing kpt #: 253 total cpu time spent up to now is 115.5 secs Computing kpt #: 254 total cpu time spent up to now is 115.9 secs Computing kpt #: 255 total cpu time spent up to now is 116.4 secs Computing kpt #: 256 total cpu time spent up to now is 116.8 secs Computing kpt #: 257 total cpu time spent up to now is 117.2 secs Computing kpt #: 258 total cpu time spent up to now is 117.7 secs Computing kpt #: 259 total cpu time spent up to now is 118.1 secs Computing kpt #: 260 total cpu time spent up to now is 118.5 secs Computing kpt #: 261 total cpu time spent up to now is 119.0 secs Computing kpt #: 262 total cpu time spent up to now is 119.4 secs Computing kpt #: 263 total cpu time spent up to now is 119.8 secs Computing kpt #: 264 total cpu time spent up to now is 120.2 secs Computing kpt #: 265 total cpu time spent up to now is 120.6 secs Computing kpt #: 266 total cpu time spent up to now is 121.0 secs Computing kpt #: 267 total cpu time spent up to now is 121.4 secs Computing kpt #: 268 total cpu time spent up to now is 121.9 secs Computing kpt #: 269 total cpu time spent up to now is 122.3 secs Computing kpt #: 270 total cpu time spent up to now is 122.7 secs Computing kpt #: 271 total cpu time spent up to now is 123.1 secs Computing kpt #: 272 total cpu time spent up to now is 123.5 secs Computing kpt #: 273 total cpu time spent up to now is 124.0 secs Computing kpt #: 274 total cpu time spent up to now is 124.4 secs Computing kpt #: 275 total cpu time spent up to now is 124.8 secs Computing kpt #: 276 total cpu time spent up to now is 125.3 secs Computing kpt #: 277 total cpu time spent up to now is 125.7 secs Computing kpt #: 278 total cpu time spent up to now is 126.1 secs Computing kpt #: 279 total cpu time spent up to now is 126.5 secs Computing kpt #: 280 total cpu time spent up to now is 127.0 secs Computing kpt #: 281 total cpu time spent up to now is 127.4 secs Computing kpt #: 282 total cpu time spent up to now is 127.8 secs Computing kpt #: 283 total cpu time spent up to now is 128.2 secs Computing kpt #: 284 total cpu time spent up to now is 128.6 secs Computing kpt #: 285 total cpu time spent up to now is 129.1 secs Computing kpt #: 286 total cpu time spent up to now is 129.5 secs Computing kpt #: 287 total cpu time spent up to now is 129.9 secs Computing kpt #: 288 total cpu time spent up to now is 130.3 secs Computing kpt #: 289 total cpu time spent up to now is 130.7 secs Computing kpt #: 290 total cpu time spent up to now is 131.1 secs Computing kpt #: 291 total cpu time spent up to now is 131.4 secs Computing kpt #: 292 total cpu time spent up to now is 131.8 secs Computing kpt #: 293 total cpu time spent up to now is 132.2 secs Computing kpt #: 294 total cpu time spent up to now is 132.6 secs Computing kpt #: 295 total cpu time spent up to now is 132.9 secs Computing kpt #: 296 total cpu time spent up to now is 133.3 secs Computing kpt #: 297 total cpu time spent up to now is 133.7 secs Computing kpt #: 298 total cpu time spent up to now is 134.1 secs Computing kpt #: 299 total cpu time spent up to now is 134.5 secs Computing kpt #: 300 total cpu time spent up to now is 134.9 secs Computing kpt #: 301 total cpu time spent up to now is 135.3 secs Computing kpt #: 302 total cpu time spent up to now is 135.6 secs Computing kpt #: 303 total cpu time spent up to now is 136.1 secs Computing kpt #: 304 total cpu time spent up to now is 136.5 secs Computing kpt #: 305 total cpu time spent up to now is 136.9 secs Computing kpt #: 306 total cpu time spent up to now is 137.3 secs Computing kpt #: 307 total cpu time spent up to now is 137.7 secs Computing kpt #: 308 total cpu time spent up to now is 138.1 secs Computing kpt #: 309 total cpu time spent up to now is 138.6 secs Computing kpt #: 310 total cpu time spent up to now is 139.0 secs Computing kpt #: 311 total cpu time spent up to now is 139.5 secs Computing kpt #: 312 total cpu time spent up to now is 139.9 secs Computing kpt #: 313 total cpu time spent up to now is 140.4 secs Computing kpt #: 314 total cpu time spent up to now is 140.8 secs Computing kpt #: 315 total cpu time spent up to now is 141.4 secs Computing kpt #: 316 total cpu time spent up to now is 141.9 secs Computing kpt #: 317 total cpu time spent up to now is 142.4 secs Computing kpt #: 318 total cpu time spent up to now is 143.0 secs Computing kpt #: 319 total cpu time spent up to now is 143.5 secs Computing kpt #: 320 total cpu time spent up to now is 144.1 secs Computing kpt #: 321 total cpu time spent up to now is 144.7 secs Computing kpt #: 322 total cpu time spent up to now is 145.3 secs Computing kpt #: 323 total cpu time spent up to now is 145.9 secs Computing kpt #: 324 total cpu time spent up to now is 146.5 secs Computing kpt #: 325 total cpu time spent up to now is 147.1 secs Computing kpt #: 326 total cpu time spent up to now is 147.9 secs Computing kpt #: 327 total cpu time spent up to now is 148.6 secs Computing kpt #: 328 total cpu time spent up to now is 149.3 secs Computing kpt #: 329 total cpu time spent up to now is 149.9 secs Computing kpt #: 330 total cpu time spent up to now is 150.4 secs Computing kpt #: 331 total cpu time spent up to now is 151.0 secs Computing kpt #: 332 total cpu time spent up to now is 151.5 secs Computing kpt #: 333 total cpu time spent up to now is 152.1 secs Computing kpt #: 334 total cpu time spent up to now is 152.6 secs Computing kpt #: 335 total cpu time spent up to now is 153.1 secs Computing kpt #: 336 total cpu time spent up to now is 153.6 secs Computing kpt #: 337 total cpu time spent up to now is 154.2 secs Computing kpt #: 338 total cpu time spent up to now is 154.7 secs Computing kpt #: 339 total cpu time spent up to now is 155.2 secs Computing kpt #: 340 total cpu time spent up to now is 155.7 secs Computing kpt #: 341 total cpu time spent up to now is 156.2 secs Computing kpt #: 342 total cpu time spent up to now is 156.8 secs Computing kpt #: 343 total cpu time spent up to now is 157.3 secs ethr = 3.85E-08, avg # of iterations = 17.8 total cpu time spent up to now is 157.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 9873 PWs) bands (ev): -40.4662 -40.4662 -40.4478 -40.4478 -7.9305 -7.9305 -7.1718 -7.1718 0.1215 0.1215 2.4345 2.4345 2.4607 2.4607 3.5772 3.5772 3.6461 3.6461 3.8734 3.8734 4.5772 4.5772 4.6170 4.6170 4.7075 4.7075 5.5183 5.5183 5.5542 5.5542 7.5602 7.5602 9.2012 9.2012 k = 0.0106 0.0061-0.0000 ( 9873 PWs) bands (ev): -40.4662 -40.4662 -40.4478 -40.4478 -7.9300 -7.9300 -7.1716 -7.1716 0.1225 0.1225 2.4335 2.4335 2.4597 2.4597 3.5727 3.5727 3.6414 3.6414 3.8718 3.8718 4.5786 4.5786 4.6183 4.6183 4.7085 4.7085 5.5184 5.5184 5.5543 5.5543 7.5645 7.5645 9.2046 9.2046 k = 0.0213 0.0123-0.0000 ( 9873 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.9282 -7.9282 -7.1710 -7.1710 0.1253 0.1253 2.4301 2.4301 2.4570 2.4570 3.5585 3.5585 3.6283 3.6283 3.8671 3.8671 4.5826 4.5826 4.6220 4.6220 4.7115 4.7115 5.5188 5.5188 5.5546 5.5546 7.5773 7.5773 9.2146 9.2146 k = 0.0319 0.0184-0.0000 ( 9879 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.9254 -7.9254 -7.1700 -7.1700 0.1300 0.1300 2.4239 2.4239 2.4531 2.4531 3.5329 3.5329 3.6095 3.6095 3.8594 3.8594 4.5885 4.5885 4.6279 4.6279 4.7167 4.7167 5.5193 5.5193 5.5552 5.5552 7.5983 7.5983 9.2311 9.2311 k = 0.0426 0.0246-0.0000 ( 9883 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.9214 -7.9214 -7.1686 -7.1686 0.1365 0.1365 2.4140 2.4140 2.4489 2.4489 3.4945 3.4945 3.5878 3.5878 3.8489 3.8489 4.5951 4.5951 4.6359 4.6359 4.7240 4.7240 5.5197 5.5197 5.5562 5.5562 7.6273 7.6273 9.2537 9.2537 k = 0.0532 0.0307-0.0000 ( 9895 PWs) bands (ev): -40.4660 -40.4660 -40.4479 -40.4479 -7.9163 -7.9163 -7.1668 -7.1668 0.1449 0.1449 2.4003 2.4003 2.4447 2.4447 3.4441 3.4441 3.5642 3.5642 3.8358 3.8358 4.6014 4.6014 4.6460 4.6460 4.7334 4.7334 5.5201 5.5201 5.5578 5.5578 7.6636 7.6636 9.2821 9.2821 k = 0.0638 0.0369-0.0000 ( 9891 PWs) bands (ev): -40.4660 -40.4660 -40.4479 -40.4479 -7.9101 -7.9101 -7.1647 -7.1647 0.1551 0.1551 2.3828 2.3828 2.4404 2.4404 3.3835 3.3835 3.5387 3.5387 3.8201 3.8201 4.6064 4.6064 4.6581 4.6581 4.7448 4.7448 5.5203 5.5203 5.5602 5.5602 7.7068 7.7068 9.3157 9.3157 k = 0.0745 0.0430-0.0000 ( 9893 PWs) bands (ev): -40.4659 -40.4659 -40.4480 -40.4480 -7.9028 -7.9028 -7.1622 -7.1622 0.1671 0.1671 2.3617 2.3617 2.4360 2.4360 3.3147 3.3147 3.5111 3.5111 3.8019 3.8019 4.6097 4.6097 4.6719 4.6719 4.7575 4.7575 5.5202 5.5202 5.5635 5.5635 7.7562 7.7562 9.3539 9.3539 k = 0.0851 0.0491-0.0000 ( 9897 PWs) bands (ev): -40.4658 -40.4658 -40.4480 -40.4480 -7.8944 -7.8944 -7.1593 -7.1593 0.1809 0.1809 2.3372 2.3372 2.4312 2.4312 3.2394 3.2394 3.4815 3.4815 3.7812 3.7812 4.6114 4.6114 4.6871 4.6871 4.7712 4.7712 5.5200 5.5200 5.5676 5.5676 7.8110 7.8110 9.3959 9.3959 k = 0.0957 0.0553-0.0000 ( 9893 PWs) bands (ev): -40.4657 -40.4657 -40.4481 -40.4481 -7.8849 -7.8849 -7.1561 -7.1561 0.1965 0.1965 2.3095 2.3095 2.4261 2.4261 3.1590 3.1590 3.4501 3.4501 3.7581 3.7581 4.6117 4.6117 4.7030 4.7030 4.7853 4.7853 5.5198 5.5198 5.5726 5.5726 7.8705 7.8705 9.4408 9.4408 k = 0.1064 0.0614-0.0000 ( 9883 PWs) bands (ev): -40.4656 -40.4656 -40.4481 -40.4481 -7.8744 -7.8744 -7.1527 -7.1527 0.2139 0.2139 2.2786 2.2786 2.4206 2.4206 3.0749 3.0749 3.4170 3.4170 3.7327 3.7327 4.6109 4.6109 4.7193 4.7193 4.7997 4.7997 5.5196 5.5196 5.5783 5.5783 7.9340 7.9340 9.4876 9.4876 k = 0.1170 0.0676-0.0000 ( 9875 PWs) bands (ev): -40.4655 -40.4655 -40.4482 -40.4482 -7.8629 -7.8629 -7.1489 -7.1489 0.2330 0.2330 2.2446 2.2446 2.4146 2.4146 2.9881 2.9881 3.3826 3.3826 3.7051 3.7051 4.6091 4.6091 4.7355 4.7355 4.8140 4.8140 5.5198 5.5198 5.5848 5.5848 8.0005 8.0005 9.5353 9.5353 k = 0.1277 0.0737-0.0000 ( 9859 PWs) bands (ev): -40.4654 -40.4654 -40.4483 -40.4483 -7.8504 -7.8504 -7.1448 -7.1448 0.2537 0.2537 2.2076 2.2076 2.4083 2.4083 2.8996 2.8996 3.3470 3.3470 3.6754 3.6754 4.6065 4.6065 4.7513 4.7513 4.8279 4.8279 5.5203 5.5203 5.5919 5.5919 8.0694 8.0694 9.5828 9.5828 k = 0.1383 0.0798-0.0000 ( 9873 PWs) bands (ev): -40.4652 -40.4652 -40.4484 -40.4484 -7.8370 -7.8370 -7.1406 -7.1406 0.2761 0.2761 2.1675 2.1675 2.4016 2.4016 2.8104 2.8104 3.3106 3.3106 3.6436 3.6436 4.6032 4.6032 4.7666 4.7666 4.8415 4.8415 5.5215 5.5215 5.5995 5.5995 8.1399 8.1399 9.6289 9.6289 k = 0.1489 0.0860-0.0000 ( 9877 PWs) bands (ev): -40.4651 -40.4651 -40.4485 -40.4485 -7.8226 -7.8226 -7.1361 -7.1361 0.3000 0.3000 2.1241 2.1241 2.3945 2.3945 2.7215 2.7215 3.2736 3.2736 3.6100 3.6100 4.5993 4.5993 4.7811 4.7811 4.8546 4.8546 5.5233 5.5233 5.6075 5.6075 8.2114 8.2114 9.6724 9.6724 k = 0.1596 0.0921-0.0000 ( 9881 PWs) bands (ev): -40.4649 -40.4649 -40.4486 -40.4486 -7.8074 -7.8074 -7.1314 -7.1314 0.3255 0.3255 2.0774 2.0774 2.3870 2.3870 2.6337 2.6337 3.2361 3.2361 3.5747 3.5747 4.5950 4.5950 4.7948 4.7948 4.8672 4.8672 5.5258 5.5258 5.6159 5.6159 8.2830 8.2830 9.7124 9.7124 k = 0.1702 0.0983-0.0000 ( 9881 PWs) bands (ev): -40.4648 -40.4648 -40.4487 -40.4487 -7.7913 -7.7913 -7.1266 -7.1266 0.3524 0.3524 2.0272 2.0272 2.3791 2.3791 2.5479 2.5479 3.1984 3.1984 3.5377 3.5377 4.5903 4.5903 4.8076 4.8076 4.8791 4.8791 5.5292 5.5292 5.6245 5.6245 8.3541 8.3541 9.7480 9.7480 k = 0.1809 0.1044-0.0000 ( 9877 PWs) bands (ev): -40.4646 -40.4646 -40.4488 -40.4488 -7.7745 -7.7745 -7.1217 -7.1217 0.3807 0.3807 1.9733 1.9733 2.3708 2.3708 2.4653 2.4653 3.1606 3.1606 3.4993 3.4993 4.5852 4.5852 4.8194 4.8194 4.8904 4.8904 5.5333 5.5333 5.6332 5.6332 8.4242 8.4242 9.7787 9.7787 k = 0.1915 0.1106-0.0000 ( 9879 PWs) bands (ev): -40.4644 -40.4644 -40.4489 -40.4489 -7.7568 -7.7568 -7.1167 -7.1167 0.4103 0.4103 1.9156 1.9156 2.3605 2.3605 2.3879 2.3879 3.1229 3.1229 3.4596 3.4596 4.5798 4.5798 4.8303 4.8303 4.9011 4.9011 5.5383 5.5383 5.6419 5.6419 8.4926 8.4926 9.8041 9.8041 k = 0.2021 0.1167-0.0000 ( 9875 PWs) bands (ev): -40.4643 -40.4643 -40.4490 -40.4490 -7.7385 -7.7385 -7.1117 -7.1117 0.4410 0.4410 1.8542 1.8542 2.3086 2.3086 2.3562 2.3562 3.0854 3.0854 3.4188 3.4188 4.5742 4.5742 4.8403 4.8403 4.9112 4.9112 5.5441 5.5441 5.6503 5.6503 8.5588 8.5588 9.8242 9.8242 k = 0.2128 0.1228-0.0000 ( 9883 PWs) bands (ev): -40.4641 -40.4641 -40.4491 -40.4491 -7.7195 -7.7195 -7.1066 -7.1066 0.4727 0.4727 1.7891 1.7891 2.2389 2.2389 2.3468 2.3468 3.0482 3.0482 3.3769 3.3769 4.5684 4.5684 4.8493 4.8493 4.9206 4.9206 5.5506 5.5506 5.6585 5.6585 8.6222 8.6222 9.8391 9.8391 k = 0.2234 0.1290-0.0000 ( 9887 PWs) bands (ev): -40.4639 -40.4639 -40.4493 -40.4493 -7.7000 -7.7000 -7.1017 -7.1017 0.5052 0.5052 1.7210 1.7210 2.1734 2.1734 2.3378 2.3378 3.0115 3.0115 3.3341 3.3341 4.5624 4.5624 4.8575 4.8575 4.9295 4.9295 5.5578 5.5578 5.6663 5.6663 8.6823 8.6823 9.8491 9.8491 k = 0.2340 0.1351-0.0000 ( 9897 PWs) bands (ev): -40.4637 -40.4637 -40.4494 -40.4494 -7.6798 -7.6798 -7.0968 -7.0968 0.5383 0.5383 1.6506 1.6506 2.1123 2.1123 2.3289 2.3289 2.9753 2.9753 3.2905 3.2905 4.5563 4.5563 4.8648 4.8648 4.9377 4.9377 5.5656 5.5656 5.6735 5.6735 8.7387 8.7387 9.8547 9.8547 k = 0.2447 0.1413-0.0000 ( 9893 PWs) bands (ev): -40.4635 -40.4635 -40.4496 -40.4496 -7.6593 -7.6593 -7.0920 -7.0920 0.5717 0.5717 1.5789 1.5789 2.0556 2.0556 2.3199 2.3199 2.9398 2.9398 3.2462 3.2462 4.5502 4.5502 4.8713 4.8713 4.9455 4.9455 5.5738 5.5738 5.6800 5.6800 8.7909 8.7909 9.8563 9.8563 k = 0.2553 0.1474-0.0000 ( 9893 PWs) bands (ev): -40.4632 -40.4632 -40.4497 -40.4497 -7.6382 -7.6382 -7.0874 -7.0874 0.6050 0.6050 1.5069 1.5069 2.0028 2.0028 2.3111 2.3111 2.9050 2.9050 3.2014 3.2014 4.5440 4.5440 4.8771 4.8771 4.9528 4.9528 5.5824 5.5824 5.6858 5.6858 8.8385 8.8385 9.8543 9.8543 k = 0.2660 0.1536-0.0000 ( 9897 PWs) bands (ev): -40.4630 -40.4630 -40.4499 -40.4499 -7.6169 -7.6169 -7.0830 -7.0830 0.6376 0.6376 1.4358 1.4358 1.9538 1.9538 2.3023 2.3023 2.8711 2.8711 3.1560 3.1560 4.5379 4.5379 4.8822 4.8822 4.9596 4.9596 5.5912 5.5912 5.6907 5.6907 8.8811 8.8811 9.8489 9.8489 k = 0.2766 0.1597-0.0000 ( 9893 PWs) bands (ev): -40.4628 -40.4628 -40.4500 -40.4500 -7.5952 -7.5952 -7.0789 -7.0789 0.6687 0.6687 1.3671 1.3671 1.9082 1.9082 2.2936 2.2936 2.8381 2.8381 3.1102 3.1102 4.5318 4.5318 4.8867 4.8867 4.9659 4.9659 5.6002 5.6002 5.6947 5.6947 8.9186 8.9186 9.8404 9.8404 k = 0.2872 0.1658-0.0000 ( 9895 PWs) bands (ev): -40.4626 -40.4626 -40.4502 -40.4502 -7.5734 -7.5734 -7.0751 -7.0751 0.6970 0.6970 1.3023 1.3023 1.8660 1.8660 2.2851 2.2851 2.8061 2.8061 3.0640 3.0640 4.5257 4.5257 4.8907 4.8907 4.9717 4.9717 5.6092 5.6092 5.6978 5.6978 8.9505 8.9505 9.8289 9.8289 k = 0.2979 0.1720-0.0000 ( 9895 PWs) bands (ev): -40.4623 -40.4623 -40.4504 -40.4504 -7.5514 -7.5514 -7.0716 -7.0716 0.7210 0.7210 1.2434 1.2434 1.8271 1.8271 2.2768 2.2768 2.7751 2.7751 3.0175 3.0175 4.5198 4.5198 4.8941 4.8941 4.9771 4.9771 5.6182 5.6182 5.7000 5.7000 8.9767 8.9767 9.8143 9.8143 k = 0.3085 0.1781-0.0000 ( 9891 PWs) bands (ev): -40.4621 -40.4621 -40.4506 -40.4506 -7.5294 -7.5294 -7.0686 -7.0686 0.7380 0.7380 1.1932 1.1932 1.7917 1.7917 2.2687 2.2687 2.7452 2.7452 2.9708 2.9708 4.5140 4.5140 4.8972 4.8972 4.9820 4.9820 5.6271 5.6271 5.7012 5.7012 8.9971 8.9971 9.7968 9.7968 k = 0.3191 0.1843-0.0000 ( 9883 PWs) bands (ev): -40.4619 -40.4619 -40.4507 -40.4507 -7.5073 -7.5073 -7.0660 -7.0660 0.7449 0.7449 1.1547 1.1547 1.7598 1.7598 2.2609 2.2609 2.7165 2.7165 2.9238 2.9238 4.5083 4.5083 4.8999 4.8999 4.9863 4.9863 5.6357 5.6357 5.7015 5.7015 9.0116 9.0116 9.7764 9.7764 k = 0.3298 0.1904-0.0000 ( 9887 PWs) bands (ev): -40.4616 -40.4616 -40.4509 -40.4509 -7.4854 -7.4854 -7.0638 -7.0638 0.7391 0.7391 1.1305 1.1305 1.7320 1.7320 2.2535 2.2535 2.6889 2.6889 2.8766 2.8766 4.5029 4.5029 4.9022 4.9022 4.9902 4.9902 5.6440 5.6440 5.7011 5.7011 9.0205 9.0205 9.7540 9.7540 k = 0.3404 0.1965-0.0000 ( 9896 PWs) bands (ev): -40.4614 -40.4614 -40.4511 -40.4511 -7.4637 -7.4637 -7.0622 -7.0622 0.7202 0.7202 1.1208 1.1208 1.7085 1.7085 2.2464 2.2464 2.6627 2.6627 2.8292 2.8292 4.4976 4.4976 4.9043 4.9043 4.9936 4.9936 5.6518 5.6518 5.7000 5.7000 9.0239 9.0239 9.7309 9.7309 k = 0.3511 0.2027-0.0000 ( 9896 PWs) bands (ev): -40.4612 -40.4612 -40.4513 -40.4513 -7.4422 -7.4422 -7.0611 -7.0611 0.6906 0.6906 1.1226 1.1226 1.6900 1.6900 2.2397 2.2397 2.6377 2.6377 2.7818 2.7818 4.4926 4.4926 4.9061 4.9061 4.9964 4.9964 5.6591 5.6591 5.6984 5.6984 9.0226 9.0226 9.7085 9.7085 k = 0.3617 0.2088-0.0000 ( 9898 PWs) bands (ev): -40.4610 -40.4610 -40.4514 -40.4514 -7.4212 -7.4212 -7.0606 -7.0606 0.6542 0.6542 1.1316 1.1316 1.6772 1.6772 2.2334 2.2334 2.6140 2.6140 2.7343 2.7343 4.4878 4.4878 4.9076 4.9076 4.9988 4.9988 5.6655 5.6655 5.6967 5.6967 9.0171 9.0171 9.6882 9.6882 k = 0.3723 0.2150-0.0000 ( 9908 PWs) bands (ev): -40.4607 -40.4607 -40.4516 -40.4516 -7.4006 -7.4006 -7.0606 -7.0606 0.6145 0.6145 1.1438 1.1438 1.6706 1.6706 2.2276 2.2276 2.5916 2.5916 2.6869 2.6869 4.4833 4.4833 4.9090 4.9090 5.0007 5.0007 5.6707 5.6707 5.6953 5.6953 9.0083 9.0083 9.6706 9.6706 k = 0.3830 0.2211-0.0000 ( 9908 PWs) bands (ev): -40.4605 -40.4605 -40.4518 -40.4518 -7.3805 -7.3805 -7.0613 -7.0613 0.5741 0.5741 1.1561 1.1561 1.6709 1.6709 2.2223 2.2223 2.5703 2.5703 2.6399 2.6399 4.4791 4.4791 4.9102 4.9102 5.0021 5.0021 5.6739 5.6739 5.6951 5.6951 8.9970 8.9970 9.6557 9.6557 k = 0.3936 0.2273-0.0000 ( 9912 PWs) bands (ev): -40.4603 -40.4603 -40.4520 -40.4520 -7.3612 -7.3612 -7.0625 -7.0625 0.5346 0.5346 1.1667 1.1667 1.6781 1.6781 2.2174 2.2174 2.5492 2.5492 2.5941 2.5941 4.4751 4.4751 4.9112 4.9112 5.0031 5.0031 5.6744 5.6744 5.6969 5.6969 8.9843 8.9843 9.6436 9.6436 k = 0.4043 0.2334-0.0000 ( 9912 PWs) bands (ev): -40.4601 -40.4601 -40.4521 -40.4521 -7.3427 -7.3427 -7.0644 -7.0644 0.4971 0.4971 1.1748 1.1748 1.6923 1.6923 2.2130 2.2130 2.5245 2.5245 2.5538 2.5538 4.4715 4.4715 4.9121 4.9121 5.0037 5.0037 5.6729 5.6729 5.7000 5.7000 8.9708 8.9708 9.6339 9.6339 k = 0.4149 0.2395-0.0000 ( 9918 PWs) bands (ev): -40.4599 -40.4599 -40.4523 -40.4523 -7.3251 -7.3251 -7.0667 -7.0667 0.4624 0.4624 1.1799 1.1799 1.7127 1.7127 2.2091 2.2091 2.4873 2.4873 2.5278 2.5278 4.4683 4.4683 4.9128 4.9128 5.0041 5.0041 5.6704 5.6704 5.7037 5.7037 8.9572 8.9572 9.6262 9.6262 k = 0.4255 0.2457-0.0000 ( 9914 PWs) bands (ev): -40.4597 -40.4597 -40.4524 -40.4524 -7.3087 -7.3087 -7.0695 -7.0695 0.4309 0.4309 1.1826 1.1826 1.7385 1.7385 2.2058 2.2058 2.4431 2.4431 2.5110 2.5110 4.4653 4.4653 4.9133 4.9133 5.0042 5.0042 5.6675 5.6675 5.7074 5.7074 8.9443 8.9443 9.6201 9.6201 k = 0.4362 0.2518-0.0000 ( 9912 PWs) bands (ev): -40.4596 -40.4596 -40.4526 -40.4526 -7.2935 -7.2935 -7.0726 -7.0726 0.4031 0.4031 1.1832 1.1832 1.7684 1.7684 2.2029 2.2029 2.3978 2.3978 2.4977 2.4977 4.4628 4.4628 4.9138 4.9138 5.0041 5.0041 5.6647 5.6647 5.7109 5.7109 8.9323 8.9323 9.6154 9.6154 k = 0.4468 0.2580-0.0000 ( 9900 PWs) bands (ev): -40.4594 -40.4594 -40.4527 -40.4527 -7.2799 -7.2799 -7.0759 -7.0759 0.3792 0.3792 1.1825 1.1825 1.8011 1.8011 2.2005 2.2005 2.3534 2.3534 2.4867 2.4867 4.4606 4.4606 4.9141 4.9141 5.0039 5.0039 5.6620 5.6620 5.7138 5.7138 8.9218 8.9218 9.6117 9.6117 k = 0.4574 0.2641-0.0000 ( 9906 PWs) bands (ev): -40.4593 -40.4593 -40.4528 -40.4528 -7.2681 -7.2681 -7.0792 -7.0792 0.3594 0.3594 1.1812 1.1812 1.8349 1.8349 2.1985 2.1985 2.3108 2.3108 2.4778 2.4778 4.4588 4.4588 4.9144 4.9144 5.0037 5.0037 5.6597 5.6597 5.7164 5.7164 8.9128 8.9128 9.6090 9.6090 k = 0.4681 0.2702-0.0000 ( 9900 PWs) bands (ev): -40.4592 -40.4592 -40.4529 -40.4529 -7.2584 -7.2584 -7.0823 -7.0823 0.3438 0.3438 1.1796 1.1796 1.8678 1.8678 2.1971 2.1971 2.2715 2.2715 2.4709 2.4709 4.4574 4.4574 4.9145 4.9145 5.0035 5.0035 5.6578 5.6578 5.7183 5.7183 8.9057 8.9057 9.6070 9.6070 k = 0.4787 0.2764-0.0000 ( 9908 PWs) bands (ev): -40.4591 -40.4591 -40.4529 -40.4529 -7.2511 -7.2511 -7.0848 -7.0848 0.3327 0.3327 1.1782 1.1782 1.8969 1.8969 2.1962 2.1962 2.2381 2.2381 2.4659 2.4659 4.4563 4.4563 4.9147 4.9147 5.0033 5.0033 5.6564 5.6564 5.7197 5.7197 8.9005 8.9005 9.6057 9.6057 k = 0.4894 0.2825-0.0000 ( 9908 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.2466 -7.2466 -7.0864 -7.0864 0.3259 0.3259 1.1772 1.1772 1.9179 1.9179 2.1961 2.1961 2.2141 2.2141 2.4630 2.4630 4.4557 4.4557 4.9147 4.9147 5.0031 5.0031 5.6555 5.6555 5.7206 5.7206 8.8974 8.8974 9.6049 9.6049 k = 0.5000 0.2887-0.0000 ( 9912 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.2450 -7.2450 -7.0870 -7.0870 0.3237 0.3237 1.1769 1.1769 1.9258 1.9258 2.1968 2.1968 2.2046 2.2046 2.4620 2.4620 4.4555 4.4555 4.9147 4.9147 5.0031 5.0031 5.6552 5.6552 5.7209 5.7209 8.8963 8.8963 9.6046 9.6046 k = 0.5000 0.2887-0.0000 ( 9912 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.2450 -7.2450 -7.0870 -7.0870 0.3237 0.3237 1.1769 1.1769 1.9258 1.9258 2.1968 2.1968 2.2046 2.2046 2.4620 2.4620 4.4555 4.4555 4.9147 4.9147 5.0031 5.0031 5.6552 5.6552 5.7209 5.7209 8.8963 8.8963 9.6046 9.6046 k = 0.4938 0.2994-0.0000 ( 9912 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.2448 -7.2448 -7.0869 -7.0869 0.3241 0.3241 1.1776 1.1776 1.9259 1.9259 2.1913 2.1913 2.2070 2.2070 2.4606 2.4606 4.4576 4.4576 4.9148 4.9148 5.0030 5.0030 5.6548 5.6548 5.7194 5.7194 8.8920 8.8920 9.6072 9.6072 k = 0.4877 0.3101-0.0000 ( 9904 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.2440 -7.2440 -7.0867 -7.0867 0.3251 0.3251 1.1796 1.1796 1.9263 1.9263 2.1793 2.1793 2.2100 2.2100 2.4564 2.4564 4.4638 4.4638 4.9149 4.9149 5.0029 5.0029 5.6536 5.6536 5.7150 5.7150 8.8790 8.8790 9.6150 9.6150 k = 0.4815 0.3208-0.0000 ( 9908 PWs) bands (ev): -40.4590 -40.4590 -40.4530 -40.4530 -7.2428 -7.2428 -7.0863 -7.0863 0.3269 0.3269 1.1830 1.1830 1.9268 1.9268 2.1621 2.1621 2.2122 2.2122 2.4494 2.4494 4.4738 4.4738 4.9151 4.9151 5.0027 5.0027 5.6516 5.6516 5.7078 5.7078 8.8574 8.8574 9.6287 9.6287 k = 0.4753 0.3314-0.0000 ( 9912 PWs) bands (ev): -40.4590 -40.4590 -40.4530 -40.4530 -7.2410 -7.2410 -7.0857 -7.0857 0.3293 0.3293 1.1877 1.1877 1.9276 1.9276 2.1399 2.1399 2.2141 2.2141 2.4398 2.4398 4.4873 4.4873 4.9154 4.9154 5.0024 5.0024 5.6487 5.6487 5.6983 5.6983 8.8277 8.8277 9.6491 9.6491 k = 0.4691 0.3421-0.0000 ( 9892 PWs) bands (ev): -40.4590 -40.4590 -40.4531 -40.4531 -7.2388 -7.2388 -7.0851 -7.0851 0.3324 0.3324 1.1938 1.1938 1.9286 1.9286 2.1130 2.1130 2.2159 2.2159 2.4275 2.4275 4.5038 4.5038 4.9158 4.9158 5.0021 5.0021 5.6446 5.6446 5.6869 5.6869 8.7904 8.7904 9.6768 9.6768 k = 0.4630 0.3528-0.0000 ( 9892 PWs) bands (ev): -40.4589 -40.4589 -40.4531 -40.4531 -7.2361 -7.2361 -7.0843 -7.0843 0.3361 0.3361 1.2012 1.2012 1.9296 1.9296 2.0819 2.0819 2.2176 2.2176 2.4126 2.4126 4.5228 4.5228 4.9163 4.9163 5.0019 5.0019 5.6390 5.6390 5.6744 5.6744 8.7465 8.7465 9.7122 9.7122 k = 0.4568 0.3635-0.0000 ( 9886 PWs) bands (ev): -40.4588 -40.4588 -40.4532 -40.4532 -7.2329 -7.2329 -7.0835 -7.0835 0.3403 0.3403 1.2098 1.2098 1.9306 1.9306 2.0475 2.0475 2.2193 2.2193 2.3952 2.3952 4.5437 4.5437 4.9169 4.9169 5.0017 5.0017 5.6312 5.6312 5.6619 5.6619 8.6971 8.6971 9.7556 9.7556 k = 0.4506 0.3742-0.0000 ( 9880 PWs) bands (ev): -40.4588 -40.4588 -40.4532 -40.4532 -7.2293 -7.2293 -7.0826 -7.0826 0.3450 0.3450 1.2196 1.2196 1.9309 1.9309 2.0111 2.0111 2.2209 2.2209 2.3755 2.3755 4.5660 4.5660 4.9176 4.9176 5.0016 5.0016 5.6205 5.6205 5.6506 5.6506 8.6433 8.6433 9.8067 9.8067 k = 0.4444 0.3849-0.0000 ( 9882 PWs) bands (ev): -40.4587 -40.4587 -40.4533 -40.4533 -7.2252 -7.2252 -7.0816 -7.0816 0.3500 0.3500 1.2307 1.2307 1.9274 1.9274 1.9764 1.9764 2.2224 2.2224 2.3536 2.3536 4.5889 4.5889 4.9185 4.9185 5.0018 5.0018 5.6067 5.6067 5.6410 5.6410 8.5865 8.5865 9.8652 9.8652 k = 0.4383 0.3956-0.0000 ( 9886 PWs) bands (ev): -40.4586 -40.4586 -40.4534 -40.4534 -7.2207 -7.2207 -7.0807 -7.0807 0.3553 0.3553 1.2429 1.2429 1.9087 1.9087 1.9559 1.9559 2.2235 2.2235 2.3298 2.3298 4.6120 4.6120 4.9195 4.9195 5.0022 5.0022 5.5910 5.5910 5.6324 5.6324 8.5278 8.5278 9.9306 9.9306 k = 0.4321 0.4063-0.0000 ( 9870 PWs) bands (ev): -40.4585 -40.4585 -40.4535 -40.4535 -7.2159 -7.2159 -7.0798 -7.0798 0.3608 0.3608 1.2562 1.2562 1.8723 1.8723 1.9524 1.9524 2.2241 2.2241 2.3044 2.3044 4.6347 4.6347 4.9206 4.9206 5.0030 5.0030 5.5744 5.5744 5.6242 5.6242 8.4683 8.4683 10.0025 10.0025 k = 0.4259 0.4170-0.0000 ( 9870 PWs) bands (ev): -40.4584 -40.4584 -40.4536 -40.4536 -7.2107 -7.2107 -7.0790 -7.0790 0.3663 0.3663 1.2705 1.2705 1.8309 1.8309 1.9542 1.9542 2.2236 2.2236 2.2782 2.2782 4.6565 4.6565 4.9220 4.9220 5.0042 5.0042 5.5578 5.5578 5.6158 5.6158 8.4088 8.4088 10.0801 10.0801 k = 0.4198 0.4277-0.0000 ( 9876 PWs) bands (ev): -40.4583 -40.4583 -40.4537 -40.4537 -7.2051 -7.2051 -7.0783 -7.0783 0.3718 0.3718 1.2857 1.2857 1.7887 1.7887 1.9578 1.9578 2.2198 2.2198 2.2532 2.2532 4.6770 4.6770 4.9235 4.9235 5.0058 5.0058 5.5416 5.5416 5.6071 5.6071 8.3503 8.3503 10.1626 10.1626 k = 0.4136 0.4384-0.0000 ( 9884 PWs) bands (ev): -40.4581 -40.4581 -40.4538 -40.4538 -7.1993 -7.1993 -7.0778 -7.0778 0.3770 0.3770 1.3017 1.3017 1.7470 1.7470 1.9624 1.9624 2.2053 2.2053 2.2372 2.2372 4.6959 4.6959 4.9253 4.9253 5.0080 5.0080 5.5263 5.5263 5.5981 5.5981 8.2934 8.2934 10.2492 10.2492 k = 0.4074 0.4491-0.0000 ( 9880 PWs) bands (ev): -40.4580 -40.4580 -40.4539 -40.4539 -7.1931 -7.1931 -7.0775 -7.0775 0.3820 0.3820 1.3184 1.3184 1.7067 1.7067 1.9679 1.9679 2.1790 2.1790 2.2315 2.2315 4.7128 4.7128 4.9275 4.9275 5.0106 5.0106 5.5121 5.5121 5.5887 5.5887 8.2388 8.2388 10.3390 10.3390 k = 0.4012 0.4597-0.0000 ( 9888 PWs) bands (ev): -40.4579 -40.4579 -40.4540 -40.4540 -7.1867 -7.1867 -7.0775 -7.0775 0.3865 0.3865 1.3357 1.3357 1.6684 1.6684 1.9742 1.9742 2.1490 2.1490 2.2280 2.2280 4.7275 4.7275 4.9299 4.9299 5.0137 5.0137 5.4992 5.4992 5.5789 5.5789 8.1870 8.1870 10.4308 10.4308 k = 0.3951 0.4704-0.0000 ( 9884 PWs) bands (ev): -40.4577 -40.4577 -40.4542 -40.4542 -7.1801 -7.1801 -7.0778 -7.0778 0.3904 0.3904 1.3532 1.3532 1.6326 1.6326 1.9813 1.9813 2.1180 2.1180 2.2245 2.2245 4.7400 4.7400 4.9327 4.9327 5.0172 5.0172 5.4879 5.4879 5.5688 5.5688 8.1385 8.1385 10.5234 10.5234 k = 0.3889 0.4811-0.0000 ( 9904 PWs) bands (ev): -40.4576 -40.4576 -40.4543 -40.4543 -7.1733 -7.1733 -7.0784 -7.0784 0.3936 0.3936 1.3709 1.3709 1.5998 1.5998 1.9892 1.9892 2.0869 2.0869 2.2201 2.2201 4.7503 4.7503 4.9358 4.9358 5.0209 5.0209 5.4782 5.4782 5.5585 5.5585 8.0937 8.0937 10.6154 10.6154 k = 0.3827 0.4918-0.0000 ( 9898 PWs) bands (ev): -40.4574 -40.4574 -40.4545 -40.4545 -7.1663 -7.1663 -7.0795 -7.0795 0.3961 0.3961 1.3883 1.3883 1.5705 1.5705 1.9978 1.9978 2.0567 2.0567 2.2145 2.2145 4.7585 4.7585 4.9392 4.9392 5.0247 5.0247 5.4702 5.4702 5.5481 5.5481 8.0529 8.0529 10.7050 10.7050 k = 0.3765 0.5025-0.0000 ( 9904 PWs) bands (ev): -40.4572 -40.4572 -40.4546 -40.4546 -7.1592 -7.1592 -7.0811 -7.0811 0.3979 0.3979 1.4052 1.4052 1.5448 1.5448 2.0063 2.0063 2.0288 2.0288 2.2076 2.2076 4.7647 4.7647 4.9426 4.9426 5.0285 5.0285 5.4641 5.4641 5.5377 5.5377 8.0165 8.0165 10.7906 10.7906 k = 0.3704 0.5132-0.0000 ( 9916 PWs) bands (ev): -40.4571 -40.4571 -40.4548 -40.4548 -7.1521 -7.1521 -7.0832 -7.0832 0.3988 0.3988 1.4209 1.4209 1.5232 1.5232 1.9969 1.9969 2.0216 2.0216 2.1992 2.1992 4.7694 4.7694 4.9460 4.9460 5.0320 5.0320 5.4597 5.4597 5.5275 5.5275 7.9845 7.9845 10.8700 10.8700 k = 0.3642 0.5239-0.0000 ( 9912 PWs) bands (ev): -40.4569 -40.4569 -40.4550 -40.4550 -7.1449 -7.1449 -7.0859 -7.0859 0.3991 0.3991 1.4350 1.4350 1.5058 1.5058 1.9731 1.9731 2.0324 2.0324 2.1892 2.1892 4.7726 4.7726 4.9492 4.9492 5.0352 5.0352 5.4573 5.4573 5.5175 5.5175 7.9573 7.9573 10.9411 10.9411 k = 0.3580 0.5346-0.0000 ( 9904 PWs) bands (ev): -40.4567 -40.4567 -40.4551 -40.4551 -7.1377 -7.1377 -7.0893 -7.0893 0.3988 0.3988 1.4463 1.4463 1.4931 1.4931 1.9516 1.9516 2.0454 2.0454 2.1774 2.1774 4.7748 4.7748 4.9521 4.9521 5.0379 5.0379 5.4566 5.4566 5.5078 5.5078 7.9348 7.9348 11.0018 11.0018 k = 0.3519 0.5453-0.0000 ( 9916 PWs) bands (ev): -40.4565 -40.4565 -40.4553 -40.4553 -7.1306 -7.1306 -7.0933 -7.0933 0.3981 0.3981 1.4539 1.4539 1.4856 1.4856 1.9338 1.9338 2.0599 2.0599 2.1638 2.1638 4.7761 4.7761 4.9545 4.9545 5.0400 5.0400 5.4577 5.4577 5.4987 5.4987 7.9173 7.9173 11.0501 11.0501 k = 0.3457 0.5560-0.0000 ( 9902 PWs) bands (ev): -40.4563 -40.4563 -40.4555 -40.4555 -7.1235 -7.1235 -7.0980 -7.0980 0.3972 0.3972 1.4571 1.4571 1.4831 1.4831 1.9206 1.9206 2.0758 2.0758 2.1485 2.1485 4.7769 4.7769 4.9564 4.9564 5.0414 5.0414 5.4604 5.4604 5.4904 5.4904 7.9047 7.9047 11.0847 11.0847 k = 0.3395 0.5667-0.0000 ( 9906 PWs) bands (ev): -40.4561 -40.4561 -40.4557 -40.4557 -7.1166 -7.1166 -7.1035 -7.1035 0.3965 0.3965 1.4577 1.4577 1.4831 1.4831 1.9126 1.9126 2.0932 2.0932 2.1313 2.1313 4.7772 4.7772 4.9575 4.9575 5.0423 5.0423 5.4642 5.4642 5.4832 5.4832 7.8972 7.8972 11.1052 11.1052 k = 0.3333 0.5774-0.0000 ( 9924 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1102 -7.1102 -7.1093 -7.1093 0.3962 0.3962 1.4579 1.4579 1.4832 1.4832 1.9099 1.9099 2.1102 2.1102 2.1143 2.1143 4.7773 4.7773 4.9579 4.9579 5.0425 5.0425 5.4667 5.4667 5.4796 5.4796 7.8947 7.8947 11.1117 11.1118 k = 0.3333 0.5774-0.0000 ( 9924 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1102 -7.1102 -7.1093 -7.1093 0.3962 0.3962 1.4579 1.4579 1.4832 1.4832 1.9099 1.9099 2.1102 2.1102 2.1143 2.1143 4.7773 4.7773 4.9579 4.9579 5.0425 5.0425 5.4667 5.4667 5.4796 5.4796 7.8947 7.8947 11.1118 11.1118 k = 0.3272 0.5667-0.0000 ( 9916 PWs) bands (ev): -40.4561 -40.4561 -40.4557 -40.4557 -7.1169 -7.1169 -7.1032 -7.1032 0.3966 0.3966 1.4572 1.4572 1.4836 1.4836 1.9125 1.9125 2.0916 2.0916 2.1330 2.1330 4.7772 4.7772 4.9575 4.9575 5.0423 5.0423 5.4638 5.4638 5.4835 5.4835 7.8972 7.8972 11.1056 11.1056 k = 0.3210 0.5560-0.0000 ( 9920 PWs) bands (ev): -40.4563 -40.4563 -40.4555 -40.4555 -7.1249 -7.1249 -7.0968 -7.0968 0.3981 0.3981 1.4539 1.4539 1.4862 1.4862 1.9198 1.9198 2.0696 2.0696 2.1553 2.1553 4.7771 4.7771 4.9563 4.9563 5.0416 5.0416 5.4586 5.4586 5.4919 5.4919 7.9047 7.9047 11.0882 11.0882 k = 0.3148 0.5453-0.0000 ( 9920 PWs) bands (ev): -40.4566 -40.4566 -40.4553 -40.4553 -7.1338 -7.1338 -7.0907 -7.0907 0.4009 0.4009 1.4473 1.4473 1.4918 1.4918 1.9313 1.9313 2.0465 2.0465 2.1794 2.1794 4.7768 4.7768 4.9545 4.9545 5.0406 5.0406 5.4533 5.4533 5.5022 5.5022 7.9171 7.9171 11.0611 11.0611 k = 0.3086 0.5346-0.0000 ( 9916 PWs) bands (ev): -40.4568 -40.4568 -40.4551 -40.4551 -7.1436 -7.1436 -7.0849 -7.0849 0.4054 0.4054 1.4383 1.4383 1.4998 1.4998 1.9461 1.9461 2.0227 2.0227 2.2053 2.2053 4.7765 4.7765 4.9520 4.9520 5.0394 5.0394 5.4483 5.4483 5.5139 5.5139 7.9345 7.9345 11.0259 11.0259 k = 0.3025 0.5239-0.0000 ( 9908 PWs) bands (ev): -40.4570 -40.4570 -40.4548 -40.4548 -7.1543 -7.1543 -7.0794 -7.0794 0.4119 0.4119 1.4281 1.4281 1.5090 1.5090 1.9631 1.9631 1.9993 1.9993 2.2330 2.2330 4.7760 4.7760 4.9490 4.9490 5.0379 5.0379 5.4438 5.4438 5.5267 5.5267 7.9566 7.9566 10.9837 10.9837 k = 0.2963 0.5132-0.0000 ( 9908 PWs) bands (ev): -40.4572 -40.4572 -40.4546 -40.4546 -7.1659 -7.1659 -7.0742 -7.0742 0.4205 0.4205 1.4176 1.4176 1.5182 1.5182 1.9704 1.9704 1.9883 1.9883 2.2626 2.2626 4.7753 4.7753 4.9458 4.9458 5.0363 5.0363 5.4396 5.4396 5.5403 5.5403 7.9836 7.9836 10.9357 10.9357 k = 0.2901 0.5025-0.0000 ( 9914 PWs) bands (ev): -40.4575 -40.4575 -40.4544 -40.4544 -7.1784 -7.1784 -7.0695 -7.0695 0.4315 0.4315 1.4077 1.4077 1.5262 1.5262 1.9508 1.9508 2.0073 2.0073 2.2939 2.2939 4.7742 4.7742 4.9424 4.9424 5.0345 5.0345 5.4358 5.4358 5.5547 5.5547 8.0152 8.0152 10.8828 10.8828 k = 0.2840 0.4918-0.0000 ( 9918 PWs) bands (ev): -40.4577 -40.4577 -40.4542 -40.4542 -7.1919 -7.1919 -7.0652 -7.0652 0.4450 0.4450 1.3987 1.3987 1.5318 1.5318 1.9316 1.9316 2.0302 2.0302 2.3269 2.3269 4.7726 4.7726 4.9392 4.9392 5.0327 5.0327 5.4323 5.4323 5.5697 5.5697 8.0514 8.0514 10.8258 10.8258 k = 0.2778 0.4811-0.0000 ( 9924 PWs) bands (ev): -40.4580 -40.4580 -40.4540 -40.4540 -7.2062 -7.2062 -7.0613 -7.0613 0.4611 0.4611 1.3910 1.3910 1.5336 1.5336 1.9162 1.9162 2.0544 2.0544 2.3616 2.3616 4.7705 4.7705 4.9362 4.9362 5.0307 5.0307 5.4291 5.4291 5.5850 5.5850 8.0921 8.0921 10.7654 10.7654 k = 0.2716 0.4704-0.0000 ( 9916 PWs) bands (ev): -40.4582 -40.4582 -40.4537 -40.4537 -7.2214 -7.2214 -7.0578 -7.0578 0.4800 0.4800 1.3851 1.3851 1.5302 1.5302 1.9060 1.9060 2.0798 2.0798 2.3978 2.3978 4.7677 4.7677 4.9336 4.9336 5.0287 5.0287 5.4261 5.4261 5.6006 5.6006 8.1372 8.1372 10.7022 10.7022 k = 0.2654 0.4597-0.0000 ( 9914 PWs) bands (ev): -40.4585 -40.4585 -40.4535 -40.4535 -7.2375 -7.2375 -7.0549 -7.0549 0.5015 0.5015 1.3810 1.3810 1.5209 1.5209 1.9020 1.9020 2.1061 2.1061 2.4353 2.4353 4.7642 4.7642 4.9314 4.9314 5.0265 5.0265 5.4233 5.4233 5.6162 5.6162 8.1866 8.1866 10.6367 10.6368 k = 0.2593 0.4491-0.0000 ( 9914 PWs) bands (ev): -40.4587 -40.4587 -40.4533 -40.4533 -7.2543 -7.2543 -7.0524 -7.0524 0.5258 0.5258 1.3790 1.3790 1.5055 1.5055 1.9045 1.9045 2.1333 2.1333 2.4742 2.4742 4.7600 4.7600 4.9298 4.9298 5.0243 5.0243 5.4207 5.4207 5.6316 5.6316 8.2400 8.2400 10.5697 10.5697 k = 0.2531 0.4384-0.0000 ( 9910 PWs) bands (ev): -40.4590 -40.4590 -40.4531 -40.4531 -7.2720 -7.2720 -7.0504 -7.0504 0.5525 0.5525 1.3791 1.3791 1.4849 1.4849 1.9129 1.9129 2.1613 2.1613 2.5143 2.5143 4.7551 4.7551 4.9285 4.9285 5.0220 5.0220 5.4183 5.4183 5.6468 5.6468 8.2974 8.2974 10.5015 10.5015 k = 0.2469 0.4277-0.0000 ( 9918 PWs) bands (ev): -40.4592 -40.4592 -40.4529 -40.4529 -7.2904 -7.2904 -7.0489 -7.0489 0.5816 0.5816 1.3812 1.3812 1.4605 1.4605 1.9263 1.9263 2.1902 2.1902 2.5553 2.5553 4.7496 4.7496 4.9277 4.9277 5.0196 5.0196 5.4161 5.4161 5.6615 5.6615 8.3584 8.3584 10.4327 10.4327 k = 0.2407 0.4170-0.0000 ( 9906 PWs) bands (ev): -40.4595 -40.4595 -40.4526 -40.4526 -7.3095 -7.3095 -7.0479 -7.0479 0.6126 0.6126 1.3845 1.3845 1.4346 1.4346 1.9437 1.9437 2.2199 2.2199 2.5973 2.5973 4.7437 4.7437 4.9270 4.9270 5.0171 5.0171 5.4140 5.4140 5.6757 5.6757 8.4227 8.4227 10.3639 10.3639 k = 0.2346 0.4063-0.0000 ( 9890 PWs) bands (ev): -40.4597 -40.4597 -40.4524 -40.4524 -7.3292 -7.3292 -7.0474 -7.0474 0.6449 0.6449 1.3838 1.3838 1.4141 1.4141 1.9640 1.9640 2.2504 2.2504 2.6401 2.6401 4.7373 4.7373 4.9264 4.9264 5.0146 5.0146 5.4121 5.4121 5.6891 5.6891 8.4900 8.4900 10.2956 10.2956 k = 0.2284 0.3956-0.0000 ( 9894 PWs) bands (ev): -40.4600 -40.4600 -40.4522 -40.4522 -7.3495 -7.3495 -7.0474 -7.0474 0.6779 0.6779 1.3664 1.3664 1.4133 1.4133 1.9864 1.9864 2.2818 2.2818 2.6835 2.6835 4.7306 4.7306 4.9256 4.9256 5.0120 5.0120 5.4105 5.4105 5.7016 5.7016 8.5597 8.5597 10.2284 10.2284 k = 0.2222 0.3849-0.0000 ( 9892 PWs) bands (ev): -40.4602 -40.4602 -40.4520 -40.4520 -7.3702 -7.3702 -7.0479 -7.0479 0.7103 0.7103 1.3427 1.3427 1.4237 1.4237 2.0103 2.0103 2.3141 2.3141 2.7274 2.7274 4.7239 4.7239 4.9246 4.9246 5.0094 5.0094 5.4092 5.4092 5.7131 5.7131 8.6313 8.6313 10.1632 10.1632 k = 0.2160 0.3742-0.0000 ( 9892 PWs) bands (ev): -40.4605 -40.4605 -40.4518 -40.4518 -7.3915 -7.3915 -7.0489 -7.0489 0.7405 0.7405 1.3217 1.3217 1.4382 1.4382 2.0353 2.0353 2.3473 2.3473 2.7718 2.7718 4.7171 4.7171 4.9232 4.9232 5.0067 5.0067 5.4081 5.4081 5.7235 5.7235 8.7036 8.7036 10.1009 10.1009 k = 0.2099 0.3635-0.0000 ( 9892 PWs) bands (ev): -40.4608 -40.4608 -40.4516 -40.4516 -7.4131 -7.4131 -7.0503 -7.0503 0.7663 0.7663 1.3072 1.3072 1.4557 1.4557 2.0608 2.0608 2.3814 2.3814 2.8165 2.8165 4.7103 4.7103 4.9212 4.9212 5.0040 5.0040 5.4074 5.4074 5.7326 5.7326 8.7756 8.7756 10.0427 10.0427 k = 0.2037 0.3528-0.0000 ( 9888 PWs) bands (ev): -40.4610 -40.4610 -40.4514 -40.4514 -7.4351 -7.4351 -7.0522 -7.0522 0.7851 0.7851 1.3023 1.3023 1.4759 1.4759 2.0866 2.0866 2.4164 2.4164 2.8614 2.8614 4.7038 4.7038 4.9186 4.9186 5.0011 5.0011 5.4071 5.4071 5.7403 5.7403 8.8453 8.8453 9.9904 9.9904 k = 0.1975 0.3421-0.0000 ( 9888 PWs) bands (ev): -40.4613 -40.4613 -40.4512 -40.4512 -7.4573 -7.4573 -7.0545 -7.0545 0.7947 0.7947 1.3095 1.3095 1.4985 1.4985 2.1125 2.1125 2.4523 2.4523 2.9065 2.9065 4.6974 4.6974 4.9154 4.9154 4.9980 4.9980 5.4072 5.4072 5.7466 5.7466 8.9102 8.9102 9.9463 9.9463 k = 0.1914 0.3314-0.0000 ( 9892 PWs) bands (ev): -40.4615 -40.4615 -40.4510 -40.4510 -7.4796 -7.4796 -7.0572 -7.0572 0.7939 0.7939 1.3302 1.3302 1.5234 1.5234 2.1382 2.1382 2.4892 2.4892 2.9515 2.9515 4.6914 4.6914 4.9115 4.9115 4.9947 4.9947 5.4078 5.4078 5.7514 5.7514 8.9669 8.9669 9.9137 9.9137 k = 0.1852 0.3208-0.0000 ( 9900 PWs) bands (ev): -40.4618 -40.4618 -40.4508 -40.4508 -7.5021 -7.5021 -7.0604 -7.0604 0.7834 0.7834 1.3639 1.3639 1.5506 1.5506 2.1636 2.1636 2.5271 2.5271 2.9965 2.9965 4.6856 4.6856 4.9069 4.9069 4.9911 4.9911 5.4089 5.4089 5.7547 5.7547 9.0112 9.0112 9.8965 9.8965 k = 0.1790 0.3101-0.0000 ( 9896 PWs) bands (ev): -40.4620 -40.4620 -40.4506 -40.4506 -7.5246 -7.5246 -7.0638 -7.0638 0.7647 0.7647 1.4090 1.4090 1.5798 1.5798 2.1886 2.1886 2.5658 2.5658 3.0412 3.0412 4.6802 4.6802 4.9015 4.9015 4.9871 4.9871 5.4105 5.4105 5.7563 5.7563 9.0390 9.0390 9.8985 9.8985 k = 0.1728 0.2994-0.0000 ( 9896 PWs) bands (ev): -40.4623 -40.4623 -40.4504 -40.4504 -7.5471 -7.5471 -7.0676 -7.0676 0.7400 0.7400 1.4633 1.4633 1.6110 1.6110 2.2131 2.2131 2.6055 2.6055 3.0858 3.0858 4.6752 4.6752 4.8955 4.8955 4.9827 4.9827 5.4126 5.4126 5.7564 5.7564 9.0476 9.0476 9.9219 9.9219 k = 0.1667 0.2887-0.0000 ( 9902 PWs) bands (ev): -40.4625 -40.4625 -40.4503 -40.4503 -7.5694 -7.5694 -7.0717 -7.0717 0.7111 0.7111 1.5251 1.5251 1.6440 1.6440 2.2370 2.2370 2.6461 2.6461 3.1299 3.1299 4.6706 4.6706 4.8889 4.8889 4.9779 4.9779 5.4153 5.4153 5.7548 5.7548 9.0372 9.0372 9.9661 9.9661 k = 0.1605 0.2780-0.0000 ( 9898 PWs) bands (ev): -40.4627 -40.4627 -40.4501 -40.4501 -7.5916 -7.5916 -7.0760 -7.0760 0.6795 0.6795 1.5926 1.5926 1.6787 1.6787 2.2604 2.2604 2.6876 2.6876 3.1736 3.1736 4.6664 4.6664 4.8816 4.8816 4.9725 4.9725 5.4186 5.4186 5.7517 5.7517 9.0101 9.0101 10.0278 10.0278 k = 0.1543 0.2673-0.0000 ( 9888 PWs) bands (ev): -40.4630 -40.4630 -40.4499 -40.4499 -7.6136 -7.6136 -7.0806 -7.0806 0.6463 0.6463 1.6646 1.6646 1.7150 1.7150 2.2832 2.2832 2.7299 2.7299 3.2167 3.2167 4.6626 4.6626 4.8737 4.8737 4.9666 4.9666 5.4224 5.4224 5.7470 5.7470 8.9700 8.9700 10.1024 10.1024 k = 0.1481 0.2566-0.0000 ( 9886 PWs) bands (ev): -40.4632 -40.4632 -40.4498 -40.4498 -7.6352 -7.6352 -7.0854 -7.0854 0.6122 0.6122 1.7383 1.7383 1.7544 1.7544 2.3057 2.3057 2.7730 2.7730 3.2592 3.2592 4.6591 4.6591 4.8652 4.8652 4.9600 4.9600 5.4268 5.4268 5.7409 5.7409 8.9202 8.9202 10.1852 10.1852 k = 0.1420 0.2459-0.0000 ( 9884 PWs) bands (ev): -40.4634 -40.4634 -40.4496 -40.4496 -7.6565 -7.6565 -7.0903 -7.0903 0.5778 0.5778 1.7887 1.7887 1.8209 1.8209 2.3281 2.3281 2.8169 2.8169 3.3010 3.3010 4.6560 4.6560 4.8562 4.8562 4.9529 4.9529 5.4316 5.4316 5.7334 5.7334 8.8631 8.8631 10.2648 10.2648 k = 0.1358 0.2352-0.0000 ( 9880 PWs) bands (ev): -40.4636 -40.4636 -40.4494 -40.4494 -7.6773 -7.6773 -7.0953 -7.0953 0.5436 0.5436 1.8286 1.8286 1.9005 1.9005 2.3507 2.3507 2.8615 2.8615 3.3420 3.3420 4.6533 4.6533 4.8466 4.8466 4.9452 4.9452 5.4369 5.4369 5.7247 5.7247 8.8008 8.8008 10.2191 10.2191 k = 0.1296 0.2245-0.0000 ( 9888 PWs) bands (ev): -40.4638 -40.4638 -40.4493 -40.4493 -7.6977 -7.6977 -7.1005 -7.1005 0.5098 0.5098 1.8687 1.8687 1.9810 1.9810 2.3743 2.3743 2.9066 2.9066 3.3821 3.3821 4.6508 4.6508 4.8366 4.8366 4.9368 4.9368 5.4426 5.4426 5.7149 5.7149 8.7346 8.7346 10.1549 10.1549 k = 0.1235 0.2138-0.0000 ( 9872 PWs) bands (ev): -40.4640 -40.4640 -40.4492 -40.4492 -7.7174 -7.7174 -7.1056 -7.1056 0.4767 0.4767 1.9091 1.9091 2.0605 2.0605 2.4002 2.4002 2.9522 2.9522 3.4212 3.4212 4.6486 4.6486 4.8261 4.8261 4.9278 4.9278 5.4487 5.4487 5.7042 5.7042 8.6654 8.6654 10.0909 10.0909 k = 0.1173 0.2031-0.0000 ( 9872 PWs) bands (ev): -40.4642 -40.4642 -40.4490 -40.4490 -7.7366 -7.7366 -7.1108 -7.1108 0.4445 0.4445 1.9496 1.9496 2.1363 2.1363 2.4304 2.4304 2.9982 2.9982 3.4592 3.4592 4.6466 4.6466 4.8151 4.8151 4.9182 4.9182 5.4550 5.4550 5.6926 5.6926 8.5941 8.5941 10.0274 10.0274 k = 0.1111 0.1925-0.0000 ( 9876 PWs) bands (ev): -40.4644 -40.4644 -40.4489 -40.4489 -7.7551 -7.7551 -7.1160 -7.1160 0.4134 0.4134 1.9901 1.9901 2.2049 2.2049 2.4683 2.4683 3.0444 3.0444 3.4961 3.4961 4.6448 4.6448 4.8037 4.8037 4.9079 4.9079 5.4615 5.4615 5.6805 5.6805 8.5210 8.5210 9.9646 9.9646 k = 0.1049 0.1818-0.0000 ( 9868 PWs) bands (ev): -40.4646 -40.4646 -40.4488 -40.4488 -7.7729 -7.7729 -7.1211 -7.1211 0.3834 0.3834 2.0303 2.0303 2.2621 2.2621 2.5176 2.5176 3.0907 3.0907 3.5317 3.5317 4.6431 4.6431 4.7919 4.7919 4.8970 4.8970 5.4681 5.4681 5.6679 5.6679 8.4469 8.4469 9.9024 9.9024 k = 0.0988 0.1711-0.0000 ( 9876 PWs) bands (ev): -40.4648 -40.4648 -40.4487 -40.4487 -7.7900 -7.7900 -7.1261 -7.1261 0.3548 0.3548 2.0700 2.0700 2.3058 2.3058 2.5800 2.5800 3.1369 3.1369 3.5659 3.5659 4.6415 4.6415 4.7797 4.7797 4.8854 4.8854 5.4747 5.4747 5.6552 5.6552 8.3721 8.3721 9.8409 9.8409 k = 0.0926 0.1604-0.0000 ( 9876 PWs) bands (ev): -40.4649 -40.4649 -40.4486 -40.4486 -7.8062 -7.8062 -7.1310 -7.1310 0.3276 0.3276 2.1089 2.1089 2.3377 2.3377 2.6536 2.6536 3.1828 3.1828 3.5988 3.5988 4.6399 4.6399 4.7672 4.7672 4.8733 4.8733 5.4812 5.4812 5.6425 5.6425 8.2971 8.2971 9.7802 9.7802 k = 0.0864 0.1497-0.0000 ( 9878 PWs) bands (ev): -40.4651 -40.4651 -40.4485 -40.4485 -7.8216 -7.8216 -7.1357 -7.1357 0.3018 0.3018 2.1468 2.1468 2.3612 2.3612 2.7345 2.7345 3.2280 3.2280 3.6302 3.6302 4.6383 4.6383 4.7544 4.7544 4.8604 4.8604 5.4875 5.4875 5.6300 5.6300 8.2225 8.2225 9.7205 9.7205 k = 0.0802 0.1390-0.0000 ( 9886 PWs) bands (ev): -40.4652 -40.4652 -40.4484 -40.4484 -7.8361 -7.8361 -7.1402 -7.1402 0.2776 0.2776 2.1833 2.1833 2.3790 2.3790 2.8194 2.8194 3.2725 3.2725 3.6601 3.6601 4.6365 4.6365 4.7414 4.7414 4.8470 4.8470 5.4936 5.4936 5.6180 5.6180 8.1487 8.1487 9.6620 9.6620 k = 0.0741 0.1283-0.0000 ( 9882 PWs) bands (ev): -40.4654 -40.4654 -40.4483 -40.4483 -7.8496 -7.8496 -7.1446 -7.1446 0.2550 0.2550 2.2184 2.2184 2.3930 2.3930 2.9061 2.9061 3.3158 3.3158 3.6883 3.6883 4.6345 4.6345 4.7283 4.7283 4.8329 4.8329 5.4992 5.4992 5.6066 5.6066 8.0763 8.0763 9.6050 9.6050 k = 0.0679 0.1176-0.0000 ( 9892 PWs) bands (ev): -40.4655 -40.4655 -40.4482 -40.4482 -7.8622 -7.8622 -7.1486 -7.1486 0.2341 0.2341 2.2517 2.2517 2.4044 2.4044 2.9928 2.9928 3.3577 3.3577 3.7149 3.7149 4.6322 4.6322 4.7151 4.7151 4.8184 4.8184 5.5044 5.5044 5.5961 5.5961 8.0059 8.0059 9.5498 9.5498 k = 0.0617 0.1069-0.0000 ( 9886 PWs) bands (ev): -40.4656 -40.4656 -40.4481 -40.4481 -7.8739 -7.8739 -7.1525 -7.1525 0.2148 0.2148 2.2829 2.2829 2.4139 2.4139 3.0783 3.0783 3.3978 3.3978 3.7397 3.7397 4.6294 4.6294 4.7021 4.7021 4.8035 4.8035 5.5089 5.5089 5.5865 5.5865 7.9382 7.9382 9.4969 9.4969 k = 0.0556 0.0962-0.0000 ( 9882 PWs) bands (ev): -40.4657 -40.4657 -40.4481 -40.4481 -7.8845 -7.8845 -7.1560 -7.1560 0.1973 0.1973 2.3120 2.3120 2.4218 2.4218 3.1613 3.1613 3.4359 3.4359 3.7628 3.7628 4.6260 4.6260 4.6893 4.6893 4.7884 4.7884 5.5128 5.5128 5.5782 5.5782 7.8739 7.8739 9.4466 9.4466 k = 0.0494 0.0855-0.0000 ( 9890 PWs) bands (ev): -40.4658 -40.4658 -40.4480 -40.4480 -7.8940 -7.8940 -7.1592 -7.1592 0.1815 0.1815 2.3384 2.3384 2.4286 2.4286 3.2407 3.2407 3.4715 3.4715 3.7840 3.7840 4.6217 4.6217 4.6769 4.6769 4.7735 4.7735 5.5158 5.5158 5.5711 5.5711 7.8136 7.8136 9.3995 9.3995 k = 0.0432 0.0748-0.0000 ( 9886 PWs) bands (ev): -40.4659 -40.4659 -40.4480 -40.4480 -7.9025 -7.9025 -7.1621 -7.1621 0.1676 0.1676 2.3622 2.3622 2.4345 2.4345 3.3152 3.3152 3.5045 3.5045 3.8033 3.8033 4.6165 4.6165 4.6653 4.6653 4.7591 4.7591 5.5180 5.5180 5.5654 5.5654 7.7582 7.7582 9.3562 9.3562 k = 0.0370 0.0642-0.0000 ( 9890 PWs) bands (ev): -40.4660 -40.4660 -40.4479 -40.4479 -7.9099 -7.9099 -7.1646 -7.1646 0.1554 0.1554 2.3828 2.3828 2.4396 2.4396 3.3835 3.3835 3.5347 3.5347 3.8207 3.8207 4.6103 4.6103 4.6544 4.6544 4.7457 4.7457 5.5192 5.5192 5.5612 5.5612 7.7083 7.7083 9.3172 9.3172 k = 0.0309 0.0535-0.0000 ( 9889 PWs) bands (ev): -40.4660 -40.4660 -40.4479 -40.4479 -7.9162 -7.9162 -7.1668 -7.1668 0.1451 0.1451 2.4002 2.4002 2.4443 2.4443 3.4438 3.4438 3.5620 3.5620 3.8359 3.8359 4.6032 4.6032 4.6444 4.6444 4.7340 4.7340 5.5197 5.5197 5.5582 5.5582 7.6646 7.6646 9.2830 9.2830 k = 0.0247 0.0428-0.0000 ( 9889 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.9213 -7.9213 -7.1686 -7.1686 0.1366 0.1366 2.4139 2.4139 2.4487 2.4487 3.4941 3.4941 3.5867 3.5867 3.8488 3.8488 4.5958 4.5958 4.6355 4.6355 4.7242 4.7242 5.5196 5.5196 5.5563 5.5563 7.6279 7.6279 9.2543 9.2543 k = 0.0185 0.0321-0.0000 ( 9881 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.9253 -7.9253 -7.1700 -7.1700 0.1300 0.1300 2.4238 2.4238 2.4530 2.4530 3.5325 3.5325 3.6091 3.6091 3.8593 3.8593 4.5887 4.5887 4.6279 4.6279 4.7168 4.7168 5.5192 5.5192 5.5552 5.5552 7.5987 7.5987 9.2314 9.2314 k = 0.0123 0.0214-0.0000 ( 9873 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.9282 -7.9282 -7.1710 -7.1710 0.1253 0.1253 2.4301 2.4301 2.4569 2.4569 3.5583 3.5583 3.6281 3.6281 3.8670 3.8670 4.5827 4.5827 4.6220 4.6220 4.7116 4.7116 5.5188 5.5188 5.5546 5.5546 7.5775 7.5775 9.2147 9.2147 k = 0.0062 0.0107-0.0000 ( 9873 PWs) bands (ev): -40.4662 -40.4662 -40.4478 -40.4478 -7.9300 -7.9300 -7.1716 -7.1716 0.1225 0.1225 2.4335 2.4335 2.4597 2.4597 3.5727 3.5727 3.6413 3.6413 3.8718 3.8718 4.5786 4.5786 4.6183 4.6183 4.7085 4.7085 5.5185 5.5185 5.5543 5.5543 7.5646 7.5646 9.2046 9.2046 k = 0.0000 0.0000 0.0000 ( 9873 PWs) bands (ev): -40.4662 -40.4662 -40.4478 -40.4478 -7.9305 -7.9305 -7.1718 -7.1718 0.1215 0.1215 2.4345 2.4345 2.4607 2.4607 3.5772 3.5772 3.6461 3.6461 3.8734 3.8734 4.5772 4.5772 4.6170 4.6170 4.7075 4.7075 5.5183 5.5183 5.5542 5.5542 7.5602 7.5602 9.2012 9.2012 k = 0.0000 0.0000 0.0000 ( 9873 PWs) bands (ev): -40.4662 -40.4662 -40.4478 -40.4478 -7.9305 -7.9305 -7.1718 -7.1718 0.1215 0.1215 2.4345 2.4345 2.4607 2.4607 3.5772 3.5772 3.6461 3.6461 3.8734 3.8734 4.5772 4.5772 4.6170 4.6170 4.7075 4.7075 5.5183 5.5183 5.5542 5.5542 7.5602 7.5602 9.2012 9.2012 k = 0.0000 0.0000 0.0120 ( 9873 PWs) bands (ev): -40.4662 -40.4662 -40.4478 -40.4478 -7.9300 -7.9300 -7.1726 -7.1726 0.1240 0.1240 2.4350 2.4350 2.4611 2.4611 3.5761 3.5761 3.6450 3.6450 3.8670 3.8670 4.5775 4.5775 4.6170 4.6170 4.7082 4.7082 5.5192 5.5192 5.5551 5.5551 7.5654 7.5654 9.2004 9.2004 k = 0.0000 0.0000 0.0239 ( 9873 PWs) bands (ev): -40.4662 -40.4662 -40.4478 -40.4478 -7.9285 -7.9285 -7.1749 -7.1749 0.1315 0.1315 2.4363 2.4363 2.4624 2.4624 3.5727 3.5727 3.6419 3.6419 3.8480 3.8480 4.5784 4.5784 4.6169 4.6169 4.7103 4.7103 5.5219 5.5219 5.5576 5.5576 7.5808 7.5808 9.1979 9.1979 k = 0.0000 0.0000 0.0359 ( 9879 PWs) bands (ev): -40.4662 -40.4662 -40.4478 -40.4478 -7.9259 -7.9259 -7.1787 -7.1787 0.1439 0.1439 2.4385 2.4385 2.4646 2.4646 3.5671 3.5671 3.6367 3.6367 3.8171 3.8171 4.5796 4.5796 4.6168 4.6168 4.7136 4.7136 5.5264 5.5264 5.5617 5.5617 7.6061 7.6061 9.1937 9.1937 k = 0.0000 0.0000 0.0479 ( 9873 PWs) bands (ev): -40.4662 -40.4662 -40.4478 -40.4478 -7.9224 -7.9224 -7.1839 -7.1839 0.1613 0.1613 2.4415 2.4415 2.4676 2.4676 3.5591 3.5591 3.6296 3.6296 3.7754 3.7754 4.5811 4.5811 4.6167 4.6167 4.7178 4.7178 5.5325 5.5325 5.5674 5.5674 7.6407 7.6408 9.1881 9.1881 k = 0.0000 0.0000 0.0598 ( 9843 PWs) bands (ev): -40.4662 -40.4662 -40.4478 -40.4478 -7.9178 -7.9178 -7.1907 -7.1907 0.1835 0.1835 2.4454 2.4454 2.4714 2.4714 3.5484 3.5484 3.6207 3.6207 3.7243 3.7243 4.5827 4.5827 4.6165 4.6165 4.7227 4.7227 5.5401 5.5401 5.5746 5.5746 7.6842 7.6842 9.1810 9.1810 k = 0.0000 0.0000 0.0718 ( 9849 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.9123 -7.9123 -7.1988 -7.1988 0.2105 0.2105 2.4501 2.4501 2.4761 2.4761 3.5341 3.5341 3.6100 3.6100 3.6662 3.6662 4.5842 4.5842 4.6163 4.6163 4.7280 4.7280 5.5492 5.5492 5.5831 5.5831 7.7355 7.7355 9.1726 9.1726 k = 0.0000 0.0000 0.0838 ( 9855 PWs) bands (ev): -40.4662 -40.4662 -40.4478 -40.4478 -7.9058 -7.9058 -7.2082 -7.2082 0.2422 0.2422 2.4556 2.4556 2.4815 2.4815 3.5127 3.5127 3.5978 3.5978 3.6056 3.6056 4.5856 4.5856 4.6160 4.6160 4.7334 4.7334 5.5596 5.5596 5.5929 5.5929 7.7939 7.7939 9.1631 9.1631 k = 0.0000 0.0000 0.0958 ( 9843 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.8984 -7.8984 -7.2189 -7.2189 0.2785 0.2785 2.4617 2.4617 2.4876 2.4876 3.4729 3.4729 3.5552 3.5552 3.5842 3.5842 4.5868 4.5868 4.6157 4.6157 4.7388 4.7388 5.5711 5.5711 5.6037 5.6037 7.8585 7.8585 9.1527 9.1527 k = 0.0000 0.0000 0.1077 ( 9854 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.8901 -7.8901 -7.2308 -7.2308 0.3194 0.3194 2.4686 2.4686 2.4944 2.4944 3.4067 3.4067 3.5240 3.5240 3.5694 3.5694 4.5878 4.5878 4.6153 4.6153 4.7441 4.7441 5.5835 5.5835 5.6154 5.6154 7.9284 7.9284 9.1415 9.1415 k = 0.0000 0.0000 0.1197 ( 9860 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.8809 -7.8809 -7.2438 -7.2438 0.3647 0.3647 2.4761 2.4761 2.5017 2.5017 3.3251 3.3251 3.5023 3.5023 3.5536 3.5536 4.5887 4.5887 4.6149 4.6149 4.7490 4.7490 5.5966 5.5966 5.6278 5.6278 8.0026 8.0026 9.1298 9.1298 k = 0.0000 0.0000 0.1317 ( 9866 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.8709 -7.8709 -7.2578 -7.2578 0.4142 0.4142 2.4841 2.4841 2.5097 2.5097 3.2359 3.2359 3.4831 3.4831 3.5369 3.5369 4.5894 4.5894 4.6145 4.6145 4.7537 4.7537 5.6103 5.6103 5.6407 5.6407 8.0803 8.0803 9.1178 9.1178 k = 0.0000 0.0000 0.1436 ( 9890 PWs) bands (ev): -40.4662 -40.4662 -40.4478 -40.4478 -7.8601 -7.8601 -7.2726 -7.2726 0.4678 0.4678 2.4926 2.4926 2.5180 2.5180 3.1420 3.1420 3.4646 3.4646 3.5197 3.5197 4.5899 4.5899 4.6140 4.6140 4.7580 4.7580 5.6242 5.6242 5.6539 5.6539 8.1604 8.1604 9.1057 9.1057 k = 0.0000 0.0000 0.1556 ( 9902 PWs) bands (ev): -40.4662 -40.4662 -40.4478 -40.4478 -7.8486 -7.8486 -7.2882 -7.2882 0.5254 0.5254 2.5015 2.5015 2.5268 2.5268 3.0447 3.0447 3.4463 3.4463 3.5022 3.5022 4.5904 4.5904 4.6135 4.6135 4.7620 4.7620 5.6384 5.6384 5.6673 5.6673 8.2421 8.2421 9.0937 9.0937 k = 0.0000 0.0000 0.1676 ( 9878 PWs) bands (ev): -40.4662 -40.4662 -40.4478 -40.4478 -7.8365 -7.8365 -7.3045 -7.3045 0.5867 0.5867 2.5106 2.5106 2.5358 2.5358 2.9449 2.9449 3.4282 3.4282 3.4845 3.4845 4.5907 4.5907 4.6130 4.6130 4.7657 4.7657 5.6524 5.6524 5.6807 5.6807 8.3244 8.3244 9.0823 9.0823 k = 0.0000 0.0000 0.1795 ( 9878 PWs) bands (ev): -40.4662 -40.4662 -40.4478 -40.4478 -7.8237 -7.8237 -7.3212 -7.3212 0.6515 0.6515 2.5199 2.5199 2.5449 2.5449 2.8434 2.8434 3.4104 3.4104 3.4669 3.4669 4.5909 4.5909 4.6125 4.6125 4.7690 4.7690 5.6661 5.6661 5.6937 5.6937 8.4063 8.4063 9.0715 9.0715 k = 0.0000 0.0000 0.1915 ( 9890 PWs) bands (ev): -40.4662 -40.4662 -40.4478 -40.4478 -7.8106 -7.8106 -7.3383 -7.3383 0.7195 0.7195 2.5292 2.5292 2.5540 2.5540 2.7409 2.7409 3.3930 3.3930 3.4497 3.4497 4.5911 4.5911 4.6120 4.6120 4.7719 4.7719 5.6794 5.6794 5.7064 5.7064 8.4867 8.4867 9.0617 9.0617 k = 0.0000 0.0000 0.2035 ( 9890 PWs) bands (ev): -40.4662 -40.4662 -40.4478 -40.4478 -7.7971 -7.7971 -7.3555 -7.3555 0.7905 0.7905 2.5383 2.5383 2.5630 2.5630 2.6380 2.6380 3.3763 3.3763 3.4331 3.4331 4.5912 4.5912 4.6115 4.6115 4.7746 4.7746 5.6920 5.6920 5.7184 5.7184 8.5644 8.5644 9.0535 9.0535 k = 0.0000 0.0000 0.2154 ( 9890 PWs) bands (ev): -40.4662 -40.4662 -40.4478 -40.4478 -7.7834 -7.7834 -7.3727 -7.3727 0.8641 0.8641 2.5338 2.5338 2.5486 2.5486 2.5717 2.5717 3.3604 3.3604 3.4173 3.4173 4.5912 4.5912 4.6110 4.6110 4.7770 4.7770 5.7038 5.7038 5.7297 5.7297 8.6379 8.6379 9.0472 9.0472 k = 0.0000 0.0000 0.2274 ( 9866 PWs) bands (ev): -40.4662 -40.4662 -40.4478 -40.4478 -7.7698 -7.7698 -7.3895 -7.3895 0.9397 0.9397 2.4331 2.4331 2.5559 2.5559 2.5800 2.5800 3.3456 3.3456 3.4026 3.4026 4.5912 4.5912 4.6106 4.6106 4.7790 4.7790 5.7146 5.7146 5.7400 5.7400 8.7055 8.7055 9.0436 9.0436 k = 0.0000 0.0000 0.2394 ( 9854 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.7564 -7.7564 -7.4057 -7.4057 1.0167 1.0167 2.3331 2.3331 2.5637 2.5637 2.5877 2.5877 3.3322 3.3322 3.3892 3.3892 4.5912 4.5912 4.6102 4.6102 4.7808 4.7808 5.7243 5.7243 5.7493 5.7493 8.7651 8.7651 9.0437 9.0437 k = 0.0000 0.0000 0.2514 ( 9860 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.7437 -7.7437 -7.4208 -7.4208 1.0940 1.0940 2.2362 2.2362 2.5707 2.5707 2.5945 2.5945 3.3203 3.3203 3.3775 3.3775 4.5911 4.5911 4.6098 4.6098 4.7823 4.7823 5.7327 5.7327 5.7573 5.7573 8.8143 8.8143 9.0484 9.0484 k = 0.0000 0.0000 0.2633 ( 9866 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.7321 -7.7321 -7.4346 -7.4346 1.1698 1.1698 2.1440 2.1440 2.5768 2.5768 2.6004 2.6004 3.3103 3.3103 3.3674 3.3674 4.5911 4.5911 4.6095 4.6095 4.7835 4.7835 5.7397 5.7397 5.7641 5.7641 8.8513 8.8513 9.0583 9.0583 k = 0.0000 0.0000 0.2753 ( 9872 PWs) bands (ev): -40.4662 -40.4662 -40.4478 -40.4478 -7.7221 -7.7221 -7.4462 -7.4462 1.2416 1.2416 2.0595 2.0595 2.5817 2.5817 2.6052 2.6052 3.3022 3.3022 3.3594 3.3594 4.5911 4.5911 4.6093 4.6093 4.7844 4.7844 5.7453 5.7453 5.7694 5.7694 8.8761 8.8761 9.0719 9.0719 k = 0.0000 0.0000 0.2873 ( 9866 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.7142 -7.7142 -7.4553 -7.4553 1.3041 1.3041 1.9878 1.9878 2.5853 2.5853 2.6087 2.6087 3.2963 3.2963 3.3536 3.3536 4.5910 4.5910 4.6091 4.6091 4.7851 4.7851 5.7493 5.7493 5.7733 5.7733 8.8909 8.8909 9.0858 9.0858 k = 0.0000 0.0000 0.2992 ( 9878 PWs) bands (ev): -40.4662 -40.4662 -40.4478 -40.4478 -7.7092 -7.7092 -7.4610 -7.4610 1.3492 1.3492 1.9372 1.9372 2.5875 2.5875 2.6108 2.6108 3.2927 3.2927 3.3500 3.3500 4.5910 4.5910 4.6090 4.6090 4.7855 4.7855 5.7517 5.7517 5.7756 5.7756 8.8983 8.8983 9.0960 9.0960 k = 0.0000 0.0000 0.3112 ( 9866 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.7075 -7.7075 -7.4630 -7.4630 1.3661 1.3661 1.9185 1.9185 2.5883 2.5883 2.6116 2.6116 3.2915 3.2915 3.3488 3.3488 4.5910 4.5910 4.6089 4.6089 4.7857 4.7857 5.7526 5.7526 5.7764 5.7764 8.9006 8.9006 9.0997 9.0997 k = 0.0000 0.0000 0.3112 ( 9866 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.7075 -7.7075 -7.4630 -7.4630 1.3661 1.3661 1.9185 1.9185 2.5883 2.5883 2.6116 2.6116 3.2915 3.2915 3.3488 3.3488 4.5910 4.5910 4.6089 4.6089 4.7857 4.7857 5.7526 5.7526 5.7764 5.7764 8.9006 8.9006 9.0997 9.0997 k = 0.0106 0.0061 0.3112 ( 9870 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.7070 -7.7070 -7.4627 -7.4627 1.3659 1.3659 1.9174 1.9174 2.5880 2.5880 2.6113 2.6113 3.2888 3.2888 3.3461 3.3461 4.5921 4.5921 4.6099 4.6099 4.7868 4.7868 5.7507 5.7507 5.7747 5.7747 8.9048 8.9048 9.0979 9.0979 k = 0.0213 0.0123 0.3112 ( 9870 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.7054 -7.7054 -7.4617 -7.4617 1.3654 1.3654 1.9142 1.9142 2.5871 2.5871 2.6104 2.6104 3.2806 3.2806 3.3381 3.3381 4.5953 4.5953 4.6129 4.6129 4.7903 4.7903 5.7448 5.7448 5.7698 5.7698 8.9173 8.9173 9.0925 9.0925 k = 0.0319 0.0184 0.3112 ( 9860 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.7029 -7.7029 -7.4600 -7.4600 1.3645 1.3645 1.9089 1.9089 2.5857 2.5857 2.6091 2.6091 3.2666 3.2666 3.3257 3.3257 4.6000 4.6000 4.6180 4.6180 4.7963 4.7963 5.7343 5.7343 5.7627 5.7627 8.9378 8.9378 9.0838 9.0838 k = 0.0426 0.0246 0.3112 ( 9874 PWs) bands (ev): -40.4661 -40.4661 -40.4479 -40.4479 -7.6994 -7.6994 -7.4577 -7.4577 1.3632 1.3632 1.9015 1.9015 2.5837 2.5837 2.6071 2.6071 3.2461 3.2461 3.3101 3.3101 4.6055 4.6055 4.6252 4.6252 4.8048 4.8048 5.7187 5.7187 5.7543 5.7543 8.9655 8.9655 9.0724 9.0724 k = 0.0532 0.0307 0.3112 ( 9874 PWs) bands (ev): -40.4660 -40.4660 -40.4479 -40.4479 -7.6948 -7.6948 -7.4548 -7.4548 1.3614 1.3614 1.8919 1.8919 2.5812 2.5812 2.6047 2.6047 3.2192 3.2192 3.2922 3.2922 4.6108 4.6108 4.6346 4.6346 4.8158 4.8158 5.6985 5.6985 5.7448 5.7448 8.9988 8.9988 9.0596 9.0596 k = 0.0638 0.0369 0.3112 ( 9878 PWs) bands (ev): -40.4660 -40.4660 -40.4479 -40.4479 -7.6893 -7.6893 -7.4513 -7.4513 1.3589 1.3589 1.8801 1.8801 2.5781 2.5781 2.6019 2.6019 3.1864 3.1864 3.2726 3.2726 4.6154 4.6154 4.6463 4.6463 4.8292 4.8292 5.6745 5.6745 5.7342 5.7342 9.0258 9.0258 9.0569 9.0569 k = 0.0745 0.0430 0.3112 ( 9866 PWs) bands (ev): -40.4659 -40.4659 -40.4480 -40.4480 -7.6829 -7.6829 -7.4471 -7.4471 1.3556 1.3556 1.8662 1.8662 2.5744 2.5744 2.5986 2.5986 3.1484 3.1484 3.2515 3.2515 4.6189 4.6189 4.6597 4.6597 4.8449 4.8449 5.6475 5.6475 5.7224 5.7224 9.0165 9.0165 9.0939 9.0939 k = 0.0851 0.0491 0.3112 ( 9864 PWs) bands (ev): -40.4658 -40.4658 -40.4480 -40.4480 -7.6755 -7.6755 -7.4423 -7.4423 1.3514 1.3514 1.8501 1.8501 2.5701 2.5701 2.5951 2.5951 3.1062 3.1062 3.2291 3.2291 4.6212 4.6212 4.6746 4.6746 4.8623 4.8623 5.6184 5.6184 5.7095 5.7095 8.9978 8.9978 9.1428 9.1428 k = 0.0957 0.0553 0.3112 ( 9856 PWs) bands (ev): -40.4657 -40.4657 -40.4481 -40.4481 -7.6672 -7.6672 -7.4369 -7.4369 1.3461 1.3461 1.8319 1.8319 2.5651 2.5651 2.5914 2.5914 3.0609 3.0609 3.2055 3.2055 4.6224 4.6224 4.6906 4.6906 4.8811 4.8811 5.5879 5.5879 5.6956 5.6956 8.9771 8.9771 9.1957 9.1957 k = 0.1064 0.0614 0.3112 ( 9854 PWs) bands (ev): -40.4656 -40.4656 -40.4481 -40.4481 -7.6579 -7.6579 -7.4310 -7.4310 1.3395 1.3395 1.8116 1.8116 2.5593 2.5593 2.5875 2.5875 3.0133 3.0133 3.1808 3.1808 4.6225 4.6225 4.7073 4.7073 4.9007 4.9007 5.5569 5.5569 5.6809 5.6809 8.9553 8.9553 9.2503 9.2503 k = 0.1170 0.0676 0.3112 ( 9858 PWs) bands (ev): -40.4655 -40.4655 -40.4482 -40.4482 -7.6479 -7.6479 -7.4245 -7.4245 1.3314 1.3314 1.7892 1.7892 2.5527 2.5527 2.5838 2.5838 2.9643 2.9643 3.1553 3.1553 4.6216 4.6216 4.7245 4.7245 4.9205 4.9205 5.5261 5.5261 5.6655 5.6655 8.9329 8.9329 9.3052 9.3052 k = 0.1277 0.0737 0.3112 ( 9858 PWs) bands (ev): -40.4653 -40.4653 -40.4483 -40.4483 -7.6370 -7.6370 -7.4175 -7.4175 1.3214 1.3214 1.7647 1.7647 2.5452 2.5452 2.5801 2.5801 2.9146 2.9146 3.1292 3.1292 4.6198 4.6198 4.7418 4.7418 4.9400 4.9400 5.4963 5.4963 5.6496 5.6496 8.9102 8.9102 9.3586 9.3586 k = 0.1383 0.0798 0.3112 ( 9862 PWs) bands (ev): -40.4652 -40.4652 -40.4484 -40.4484 -7.6253 -7.6253 -7.4100 -7.4100 1.3095 1.3095 1.7383 1.7383 2.5366 2.5366 2.5765 2.5765 2.8651 2.8651 3.1028 3.1028 4.6172 4.6172 4.7592 4.7592 4.9588 4.9588 5.4682 5.4682 5.6333 5.6333 8.8873 8.8873 9.4089 9.4089 k = 0.1489 0.0860 0.3112 ( 9866 PWs) bands (ev): -40.4651 -40.4651 -40.4485 -40.4485 -7.6128 -7.6128 -7.4020 -7.4020 1.2953 1.2953 1.7100 1.7100 2.5270 2.5270 2.5729 2.5729 2.8165 2.8165 3.0762 3.0762 4.6138 4.6138 4.7763 4.7763 4.9764 4.9764 5.4425 5.4425 5.6169 5.6169 8.8645 8.8645 9.4539 9.4539 k = 0.1596 0.0921 0.3112 ( 9860 PWs) bands (ev): -40.4649 -40.4649 -40.4486 -40.4486 -7.5997 -7.5997 -7.3936 -7.3936 1.2787 1.2787 1.6798 1.6798 2.5164 2.5164 2.5692 2.5692 2.7698 2.7698 3.0497 3.0497 4.6097 4.6097 4.7929 4.7929 4.9922 4.9922 5.4197 5.4197 5.6005 5.6005 8.8417 8.8417 9.4916 9.4916 k = 0.1702 0.0983 0.3112 ( 9866 PWs) bands (ev): -40.4648 -40.4648 -40.4487 -40.4487 -7.5858 -7.5858 -7.3848 -7.3848 1.2594 1.2594 1.6478 1.6478 2.5047 2.5047 2.5647 2.5647 2.7261 2.7261 3.0235 3.0235 4.6049 4.6049 4.8089 4.8089 5.0060 5.0060 5.4006 5.4006 5.5844 5.5844 8.8190 8.8190 9.5200 9.5200 k = 0.1809 0.1044 0.3112 ( 9866 PWs) bands (ev): -40.4646 -40.4646 -40.4488 -40.4488 -7.5714 -7.5714 -7.3756 -7.3756 1.2374 1.2374 1.6141 1.6141 2.4920 2.4920 2.5585 2.5585 2.6870 2.6870 2.9978 2.9978 4.5994 4.5994 4.8242 4.8242 5.0173 5.0173 5.3856 5.3856 5.5686 5.5686 8.7965 8.7965 9.5373 9.5373 k = 0.1915 0.1106 0.3112 ( 9874 PWs) bands (ev): -40.4644 -40.4644 -40.4489 -40.4489 -7.5563 -7.5563 -7.3661 -7.3661 1.2126 1.2126 1.5786 1.5786 2.4782 2.4782 2.5485 2.5485 2.6549 2.6549 2.9728 2.9728 4.5934 4.5934 4.8386 4.8386 5.0260 5.0260 5.3749 5.3749 5.5533 5.5533 8.7743 8.7743 9.5424 9.5424 k = 0.2021 0.1167 0.3112 ( 9870 PWs) bands (ev): -40.4642 -40.4642 -40.4490 -40.4490 -7.5408 -7.5408 -7.3563 -7.3563 1.1851 1.1851 1.5413 1.5413 2.4633 2.4633 2.5324 2.5324 2.6326 2.6326 2.9485 2.9485 4.5868 4.5868 4.8520 4.8520 5.0321 5.0321 5.3689 5.3689 5.5387 5.5387 8.7523 8.7523 9.5353 9.5353 k = 0.2128 0.1228 0.3112 ( 9876 PWs) bands (ev): -40.4641 -40.4641 -40.4492 -40.4492 -7.5248 -7.5248 -7.3462 -7.3462 1.1550 1.1550 1.5024 1.5024 2.4474 2.4474 2.5103 2.5103 2.6204 2.6204 2.9251 2.9251 4.5797 4.5797 4.8642 4.8642 5.0357 5.0357 5.3673 5.3673 5.5249 5.5249 8.7304 8.7304 9.5167 9.5167 k = 0.2234 0.1290 0.3112 ( 9884 PWs) bands (ev): -40.4639 -40.4639 -40.4493 -40.4493 -7.5084 -7.5084 -7.3360 -7.3360 1.1224 1.1224 1.4617 1.4617 2.4304 2.4304 2.4852 2.4852 2.6156 2.6156 2.9028 2.9028 4.5722 4.5722 4.8753 4.8753 5.0372 5.0372 5.3698 5.3698 5.5120 5.5120 8.7088 8.7088 9.4881 9.4881 k = 0.2340 0.1351 0.3112 ( 9872 PWs) bands (ev): -40.4636 -40.4636 -40.4494 -40.4494 -7.4917 -7.4917 -7.3255 -7.3255 1.0877 1.0877 1.4196 1.4196 2.4125 2.4125 2.4598 2.4598 2.6152 2.6152 2.8815 2.8815 4.5643 4.5643 4.8851 4.8851 5.0371 5.0371 5.3758 5.3758 5.5001 5.5001 8.6874 8.6874 9.4512 9.4512 k = 0.2447 0.1413 0.3112 ( 9884 PWs) bands (ev): -40.4634 -40.4634 -40.4496 -40.4496 -7.4747 -7.4747 -7.3150 -7.3150 1.0511 1.0511 1.3760 1.3760 2.3939 2.3939 2.4357 2.4357 2.6178 2.6178 2.8613 2.8613 4.5561 4.5561 4.8937 4.8937 5.0358 5.0358 5.3849 5.3849 5.4893 5.4893 8.6660 8.6660 9.4079 9.4079 k = 0.2553 0.1474 0.3112 ( 9880 PWs) bands (ev): -40.4632 -40.4632 -40.4497 -40.4497 -7.4575 -7.4575 -7.3044 -7.3044 1.0130 1.0130 1.3311 1.3311 2.3749 2.3749 2.4133 2.4133 2.6223 2.6223 2.8423 2.8423 4.5476 4.5476 4.9010 4.9010 5.0339 5.0339 5.3965 5.3965 5.4796 5.4796 8.6448 8.6448 9.3596 9.3596 k = 0.2660 0.1536 0.3112 ( 9878 PWs) bands (ev): -40.4630 -40.4630 -40.4499 -40.4499 -7.4401 -7.4401 -7.2937 -7.2937 0.9737 0.9737 1.2853 1.2853 2.3559 2.3559 2.3927 2.3927 2.6285 2.6285 2.8244 2.8244 4.5390 4.5390 4.9071 4.9071 5.0316 5.0316 5.4100 5.4100 5.4711 5.4711 8.6236 8.6236 9.3077 9.3077 k = 0.2766 0.1597 0.3112 ( 9866 PWs) bands (ev): -40.4628 -40.4628 -40.4500 -40.4500 -7.4227 -7.4227 -7.2831 -7.2831 0.9335 0.9335 1.2387 1.2387 2.3372 2.3372 2.3736 2.3736 2.6360 2.6360 2.8077 2.8077 4.5303 4.5303 4.9120 4.9120 5.0293 5.0293 5.4249 5.4249 5.4641 5.4641 8.6023 8.6023 9.2533 9.2533 k = 0.2872 0.1658 0.3112 ( 9872 PWs) bands (ev): -40.4626 -40.4626 -40.4502 -40.4502 -7.4054 -7.4054 -7.2726 -7.2726 0.8930 0.8930 1.1918 1.1918 2.3190 2.3190 2.3560 2.3560 2.6445 2.6445 2.7923 2.7923 4.5216 4.5216 4.9159 4.9159 5.0269 5.0269 5.4397 5.4397 5.4596 5.4596 8.5809 8.5809 9.1974 9.1974 k = 0.2979 0.1720 0.3112 ( 9876 PWs) bands (ev): -40.4623 -40.4623 -40.4504 -40.4504 -7.3881 -7.3881 -7.2622 -7.2622 0.8522 0.8522 1.1447 1.1447 2.3011 2.3011 2.3398 2.3398 2.6538 2.6538 2.7781 2.7781 4.5130 4.5130 4.9188 4.9188 5.0247 5.0247 5.4463 5.4463 5.4655 5.4655 8.5593 8.5593 9.1408 9.1408 k = 0.3085 0.1781 0.3112 ( 9876 PWs) bands (ev): -40.4621 -40.4621 -40.4506 -40.4506 -7.3709 -7.3709 -7.2521 -7.2521 0.8117 0.8117 1.0979 1.0979 2.2836 2.2836 2.3249 2.3249 2.6636 2.6636 2.7654 2.7654 4.5045 4.5045 4.9209 4.9209 5.0226 5.0226 5.4441 5.4441 5.4821 5.4821 8.5373 8.5373 9.0843 9.0843 k = 0.3191 0.1843 0.3112 ( 9880 PWs) bands (ev): -40.4619 -40.4619 -40.4507 -40.4507 -7.3540 -7.3540 -7.2422 -7.2422 0.7717 0.7717 1.0517 1.0517 2.2665 2.2665 2.3115 2.3115 2.6732 2.6732 2.7546 2.7546 4.4961 4.4961 4.9223 4.9223 5.0206 5.0206 5.4411 5.4411 5.5013 5.5013 8.5149 8.5149 9.0286 9.0286 k = 0.3298 0.1904 0.3112 ( 9878 PWs) bands (ev): -40.4616 -40.4616 -40.4509 -40.4509 -7.3374 -7.3374 -7.2326 -7.2326 0.7325 0.7325 1.0064 1.0064 2.2497 2.2497 2.2994 2.2994 2.6817 2.6817 2.7465 2.7465 4.4879 4.4879 4.9230 4.9230 5.0187 5.0187 5.4384 5.4384 5.5214 5.5214 8.4918 8.4918 8.9743 8.9743 k = 0.3404 0.1965 0.3112 ( 9880 PWs) bands (ev): -40.4614 -40.4614 -40.4511 -40.4511 -7.3212 -7.3212 -7.2234 -7.2234 0.6943 0.6943 0.9623 0.9623 2.2333 2.2333 2.2885 2.2885 2.6874 2.6874 2.7425 2.7425 4.4800 4.4800 4.9232 4.9232 5.0168 5.0168 5.4364 5.4364 5.5421 5.5421 8.4680 8.4680 8.9221 8.9221 k = 0.3511 0.2027 0.3112 ( 9884 PWs) bands (ev): -40.4612 -40.4612 -40.4513 -40.4513 -7.3055 -7.3055 -7.2146 -7.2146 0.6575 0.6575 0.9197 0.9197 2.2174 2.2174 2.2787 2.2787 2.6885 2.6885 2.7443 2.7443 4.4723 4.4723 4.9230 4.9230 5.0151 5.0151 5.4349 5.4349 5.5631 5.5631 8.4433 8.4433 8.8727 8.8727 k = 0.3617 0.2088 0.3112 ( 9882 PWs) bands (ev): -40.4609 -40.4609 -40.4514 -40.4514 -7.2902 -7.2902 -7.2063 -7.2063 0.6222 0.6222 0.8789 0.8789 2.2022 2.2022 2.2699 2.2699 2.6854 2.6854 2.7513 2.7513 4.4649 4.4649 4.9225 4.9225 5.0134 5.0134 5.4339 5.4339 5.5843 5.5843 8.4176 8.4176 8.8265 8.8265 k = 0.3723 0.2150 0.3112 ( 9886 PWs) bands (ev): -40.4607 -40.4607 -40.4516 -40.4516 -7.2756 -7.2756 -7.1986 -7.1986 0.5887 0.5887 0.8401 0.8401 2.1877 2.1877 2.2620 2.2620 2.6800 2.6800 2.7613 2.7613 4.4578 4.4578 4.9218 4.9218 5.0117 5.0117 5.4333 5.4333 5.6055 5.6055 8.3909 8.3909 8.7840 8.7840 k = 0.3830 0.2211 0.3112 ( 9906 PWs) bands (ev): -40.4605 -40.4605 -40.4518 -40.4518 -7.2617 -7.2617 -7.1914 -7.1914 0.5571 0.5571 0.8036 0.8036 2.1741 2.1741 2.2548 2.2548 2.6738 2.6738 2.7727 2.7727 4.4511 4.4511 4.9208 4.9208 5.0101 5.0101 5.4330 5.4330 5.6263 5.6263 8.3633 8.3633 8.7457 8.7457 k = 0.3936 0.2273 0.3112 ( 9902 PWs) bands (ev): -40.4603 -40.4603 -40.4520 -40.4520 -7.2485 -7.2485 -7.1849 -7.1849 0.5277 0.5277 0.7696 0.7696 2.1614 2.1614 2.2484 2.2484 2.6676 2.6676 2.7846 2.7846 4.4448 4.4448 4.9198 4.9198 5.0086 5.0086 5.4330 5.4330 5.6467 5.6467 8.3351 8.3351 8.7116 8.7116 k = 0.4043 0.2334 0.3112 ( 9894 PWs) bands (ev): -40.4601 -40.4601 -40.4521 -40.4521 -7.2360 -7.2360 -7.1792 -7.1792 0.5006 0.5006 0.7383 0.7383 2.1496 2.1496 2.2426 2.2426 2.6616 2.6616 2.7963 2.7963 4.4389 4.4389 4.9187 4.9187 5.0072 5.0072 5.4331 5.4331 5.6662 5.6662 8.3068 8.3068 8.6817 8.6817 k = 0.4149 0.2395 0.3112 ( 9890 PWs) bands (ev): -40.4599 -40.4599 -40.4523 -40.4523 -7.2245 -7.2245 -7.1741 -7.1741 0.4759 0.4759 0.7098 0.7098 2.1390 2.1390 2.2375 2.2375 2.6561 2.6561 2.8076 2.8076 4.4334 4.4334 4.9176 4.9176 5.0059 5.0059 5.4334 5.4334 5.6848 5.6848 8.2789 8.2789 8.6560 8.6560 k = 0.4255 0.2457 0.3112 ( 9874 PWs) bands (ev): -40.4597 -40.4597 -40.4524 -40.4524 -7.2138 -7.2138 -7.1699 -7.1699 0.4538 0.4538 0.6843 0.6843 2.1295 2.1295 2.2330 2.2330 2.6511 2.6511 2.8181 2.8181 4.4285 4.4285 4.9165 4.9165 5.0047 5.0047 5.4338 5.4338 5.7020 5.7020 8.2522 8.2522 8.6342 8.6342 k = 0.4362 0.2518 0.3112 ( 9866 PWs) bands (ev): -40.4596 -40.4596 -40.4525 -40.4525 -7.2041 -7.2041 -7.1666 -7.1666 0.4344 0.4344 0.6620 0.6620 2.1212 2.1212 2.2292 2.2292 2.6467 2.6467 2.8276 2.8276 4.4241 4.4241 4.9156 4.9156 5.0036 5.0036 5.4342 5.4342 5.7177 5.7177 8.2273 8.2273 8.6160 8.6160 k = 0.4468 0.2580 0.3112 ( 9874 PWs) bands (ev): -40.4594 -40.4594 -40.4527 -40.4527 -7.1953 -7.1953 -7.1641 -7.1641 0.4179 0.4179 0.6429 0.6429 2.1141 2.1141 2.2259 2.2259 2.6430 2.6430 2.8360 2.8360 4.4203 4.4203 4.9147 4.9147 5.0026 5.0026 5.4346 5.4346 5.7314 5.7314 8.2050 8.2050 8.6012 8.6012 k = 0.4574 0.2641 0.3112 ( 9878 PWs) bands (ev): -40.4593 -40.4593 -40.4528 -40.4528 -7.1876 -7.1876 -7.1626 -7.1626 0.4042 0.4042 0.6271 0.6271 2.1082 2.1082 2.2232 2.2232 2.6399 2.6399 2.8431 2.8431 4.4171 4.4171 4.9139 4.9139 5.0019 5.0019 5.4350 5.4350 5.7431 5.7431 8.1858 8.1858 8.5893 8.5893 k = 0.4681 0.2702 0.3112 ( 9870 PWs) bands (ev): -40.4592 -40.4592 -40.4528 -40.4528 -7.1809 -7.1809 -7.1620 -7.1620 0.3935 0.3935 0.6148 0.6148 2.1036 2.1036 2.2212 2.2212 2.6375 2.6375 2.8487 2.8487 4.4146 4.4146 4.9133 4.9133 5.0012 5.0012 5.4353 5.4353 5.7525 5.7525 8.1703 8.1703 8.5804 8.5804 k = 0.4787 0.2764 0.3112 ( 9870 PWs) bands (ev): -40.4591 -40.4591 -40.4529 -40.4529 -7.1753 -7.1753 -7.1623 -7.1623 0.3858 0.3858 0.6059 0.6059 2.1003 2.1003 2.2197 2.2197 2.6357 2.6357 2.8529 2.8529 4.4127 4.4127 4.9129 4.9129 5.0008 5.0008 5.4355 5.4355 5.7593 5.7593 8.1589 8.1589 8.5741 8.5741 k = 0.4894 0.2825 0.3112 ( 9862 PWs) bands (ev): -40.4591 -40.4591 -40.4529 -40.4529 -7.1709 -7.1709 -7.1635 -7.1635 0.3811 0.3811 0.6006 0.6006 2.0983 2.0983 2.2188 2.2188 2.6347 2.6347 2.8553 2.8553 4.4116 4.4116 4.9126 4.9126 5.0005 5.0005 5.4356 5.4356 5.7635 5.7635 8.1519 8.1519 8.5703 8.5703 k = 0.5000 0.2887 0.3112 ( 9872 PWs) bands (ev): -40.4591 -40.4591 -40.4529 -40.4529 -7.1688 -7.1688 -7.1646 -7.1646 0.3796 0.3796 0.5988 0.5988 2.0977 2.0977 2.2185 2.2185 2.6344 2.6344 2.8562 2.8562 4.4113 4.4113 4.9125 4.9125 5.0004 5.0004 5.4357 5.4357 5.7648 5.7648 8.1496 8.1496 8.5691 8.5691 k = 0.5000 0.2887 0.3112 ( 9872 PWs) bands (ev): -40.4591 -40.4591 -40.4529 -40.4529 -7.1688 -7.1688 -7.1646 -7.1646 0.3796 0.3796 0.5988 0.5988 2.0977 2.0977 2.2185 2.2185 2.6344 2.6344 2.8562 2.8562 4.4113 4.4113 4.9125 4.9125 5.0004 5.0004 5.4357 5.4357 5.7648 5.7648 8.1496 8.1496 8.5691 8.5691 k = 0.4938 0.2994 0.3112 ( 9872 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.1686 -7.1686 -7.1645 -7.1645 0.3805 0.3805 0.5996 0.5996 2.0953 2.0953 2.2176 2.2176 2.6312 2.6312 2.8555 2.8555 4.4133 4.4133 4.9126 4.9126 5.0003 5.0003 5.4364 5.4364 5.7651 5.7651 8.1536 8.1536 8.5717 8.5717 k = 0.4877 0.3101 0.3112 ( 9888 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.1682 -7.1682 -7.1639 -7.1639 0.3831 0.3831 0.6020 0.6020 2.0882 2.0882 2.2148 2.2148 2.6221 2.6221 2.8533 2.8533 4.4191 4.4191 4.9128 4.9128 5.0001 5.0001 5.4385 5.4385 5.7658 5.7658 8.1656 8.1656 8.5796 8.5796 k = 0.4815 0.3208 0.3112 ( 9892 PWs) bands (ev): -40.4590 -40.4590 -40.4530 -40.4530 -7.1674 -7.1674 -7.1630 -7.1630 0.3875 0.3875 0.6060 0.6060 2.0764 2.0764 2.2098 2.2098 2.6076 2.6076 2.8497 2.8497 4.4287 4.4287 4.9131 4.9131 4.9997 4.9997 5.4419 5.4419 5.7670 5.7670 8.1854 8.1854 8.5926 8.5926 k = 0.4753 0.3314 0.3112 ( 9902 PWs) bands (ev): -40.4590 -40.4590 -40.4530 -40.4530 -7.1663 -7.1663 -7.1618 -7.1618 0.3937 0.3937 0.6115 0.6115 2.0602 2.0602 2.2020 2.2020 2.5888 2.5888 2.8449 2.8449 4.4415 4.4415 4.9135 4.9135 4.9992 4.9992 5.4468 5.4468 5.7685 5.7685 8.2128 8.2128 8.6106 8.6106 k = 0.4691 0.3421 0.3112 ( 9898 PWs) bands (ev): -40.4590 -40.4590 -40.4531 -40.4531 -7.1649 -7.1649 -7.1603 -7.1603 0.4016 0.4016 0.6186 0.6186 2.0396 2.0396 2.1905 2.1905 2.5672 2.5672 2.8389 2.8389 4.4570 4.4570 4.9139 4.9139 4.9985 4.9985 5.4530 5.4530 5.7705 5.7705 8.2475 8.2475 8.6333 8.6333 k = 0.4630 0.3528 0.3112 ( 9890 PWs) bands (ev): -40.4589 -40.4589 -40.4531 -40.4531 -7.1633 -7.1633 -7.1584 -7.1584 0.4113 0.4113 0.6273 0.6273 2.0148 2.0148 2.1743 2.1743 2.5445 2.5445 2.8318 2.8318 4.4749 4.4749 4.9143 4.9143 4.9976 4.9976 5.4606 5.4606 5.7727 5.7727 8.2892 8.2892 8.6604 8.6604 k = 0.4568 0.3635 0.3112 ( 9906 PWs) bands (ev): -40.4588 -40.4588 -40.4532 -40.4532 -7.1614 -7.1614 -7.1563 -7.1563 0.4227 0.4227 0.6375 0.6375 1.9863 1.9863 2.1522 2.1522 2.5228 2.5228 2.8237 2.8237 4.4944 4.4944 4.9146 4.9146 4.9966 4.9966 5.4696 5.4696 5.7750 5.7750 8.3373 8.3373 8.6916 8.6916 k = 0.4506 0.3742 0.3112 ( 9898 PWs) bands (ev): -40.4588 -40.4588 -40.4532 -40.4532 -7.1592 -7.1592 -7.1539 -7.1539 0.4357 0.4357 0.6493 0.6493 1.9542 1.9542 2.1232 2.1232 2.5037 2.5037 2.8146 2.8146 4.5152 4.5152 4.9147 4.9147 4.9955 4.9955 5.4799 5.4799 5.7775 5.7775 8.3914 8.3914 8.7264 8.7264 k = 0.4444 0.3849 0.3112 ( 9914 PWs) bands (ev): -40.4587 -40.4587 -40.4533 -40.4533 -7.1568 -7.1568 -7.1512 -7.1512 0.4505 0.4505 0.6626 0.6626 1.9190 1.9190 2.0869 2.0869 2.4884 2.4884 2.8048 2.8048 4.5367 4.5367 4.9146 4.9146 4.9942 4.9942 5.4915 5.4915 5.7800 5.7800 8.4510 8.4510 8.7645 8.7645 k = 0.4383 0.3956 0.3112 ( 9920 PWs) bands (ev): -40.4586 -40.4586 -40.4534 -40.4534 -7.1542 -7.1542 -7.1484 -7.1484 0.4670 0.4670 0.6774 0.6774 1.8810 1.8810 2.0435 2.0435 2.4776 2.4776 2.7943 2.7943 4.5585 4.5585 4.9142 4.9142 4.9928 4.9928 5.5043 5.5043 5.7824 5.7824 8.5155 8.5155 8.8054 8.8054 k = 0.4321 0.4063 0.3112 ( 9922 PWs) bands (ev): -40.4585 -40.4585 -40.4535 -40.4535 -7.1515 -7.1515 -7.1453 -7.1453 0.4851 0.4851 0.6938 0.6938 1.8406 1.8406 1.9938 1.9938 2.4709 2.4709 2.7832 2.7832 4.5804 4.5804 4.9135 4.9135 4.9914 4.9914 5.5183 5.5183 5.7847 5.7847 8.5843 8.5843 8.8487 8.8487 k = 0.4259 0.4170 0.3112 ( 9922 PWs) bands (ev): -40.4584 -40.4584 -40.4536 -40.4536 -7.1486 -7.1486 -7.1421 -7.1421 0.5048 0.5048 0.7116 0.7116 1.7982 1.7982 1.9389 1.9389 2.4681 2.4681 2.7715 2.7715 4.6020 4.6020 4.9125 4.9125 4.9898 4.9898 5.5332 5.5332 5.7867 5.7867 8.6570 8.6570 8.8938 8.8938 k = 0.4198 0.4277 0.3112 ( 9926 PWs) bands (ev): -40.4583 -40.4583 -40.4537 -40.4537 -7.1455 -7.1455 -7.1389 -7.1389 0.5260 0.5260 0.7310 0.7310 1.7542 1.7542 1.8801 1.8801 2.4683 2.4683 2.7594 2.7594 4.6230 4.6230 4.9111 4.9111 4.9881 4.9881 5.5490 5.5490 5.7884 5.7884 8.7328 8.7328 8.9403 8.9403 k = 0.4136 0.4384 0.3112 ( 9930 PWs) bands (ev): -40.4581 -40.4581 -40.4538 -40.4538 -7.1424 -7.1424 -7.1355 -7.1355 0.5488 0.5488 0.7518 0.7518 1.7089 1.7089 1.8184 1.8184 2.4710 2.4710 2.7470 2.7470 4.6433 4.6433 4.9094 4.9094 4.9864 4.9864 5.5656 5.5656 5.7897 5.7897 8.8114 8.8114 8.9879 8.9879 k = 0.4074 0.4491 0.3112 ( 9926 PWs) bands (ev): -40.4580 -40.4580 -40.4539 -40.4539 -7.1392 -7.1392 -7.1322 -7.1322 0.5731 0.5731 0.7741 0.7741 1.6626 1.6626 1.7548 1.7548 2.4758 2.4758 2.7343 2.7343 4.6628 4.6628 4.9073 4.9073 4.9846 4.9846 5.5826 5.5826 5.7905 5.7905 8.8920 8.8920 9.0361 9.0361 k = 0.4012 0.4597 0.3112 ( 9922 PWs) bands (ev): -40.4579 -40.4579 -40.4541 -40.4541 -7.1360 -7.1360 -7.1289 -7.1289 0.5988 0.5988 0.7978 0.7978 1.6159 1.6159 1.6902 1.6902 2.4822 2.4822 2.7215 2.7215 4.6813 4.6813 4.9049 4.9049 4.9828 4.9828 5.6001 5.6001 5.7909 5.7909 8.9742 8.9742 9.0847 9.0847 k = 0.3951 0.4704 0.3112 ( 9918 PWs) bands (ev): -40.4577 -40.4577 -40.4542 -40.4542 -7.1328 -7.1328 -7.1257 -7.1257 0.6259 0.6259 0.8228 0.8228 1.5690 1.5690 1.6253 1.6253 2.4899 2.4899 2.7086 2.7086 4.6986 4.6986 4.9023 4.9023 4.9809 4.9809 5.6177 5.6177 5.7907 5.7907 9.0575 9.0575 9.1332 9.1332 k = 0.3889 0.4811 0.3112 ( 9920 PWs) bands (ev): -40.4576 -40.4576 -40.4543 -40.4543 -7.1296 -7.1296 -7.1226 -7.1226 0.6542 0.6542 0.8493 0.8493 1.5221 1.5221 1.5607 1.5607 2.4986 2.4986 2.6958 2.6958 4.7147 4.7147 4.8995 4.8995 4.9791 4.9791 5.6353 5.6353 5.7899 5.7899 9.1414 9.1414 9.1816 9.1816 k = 0.3827 0.4918 0.3112 ( 9920 PWs) bands (ev): -40.4574 -40.4574 -40.4545 -40.4545 -7.1266 -7.1266 -7.1197 -7.1197 0.6836 0.6836 0.8771 0.8771 1.4756 1.4756 1.4972 1.4972 2.5080 2.5080 2.6830 2.6830 4.7295 4.7295 4.8966 4.8966 4.9774 4.9774 5.6526 5.6526 5.7885 5.7885 9.2248 9.2248 9.2301 9.2301 k = 0.3765 0.5025 0.3112 ( 9920 PWs) bands (ev): -40.4572 -40.4572 -40.4546 -40.4546 -7.1236 -7.1236 -7.1170 -7.1170 0.7140 0.7140 0.9062 0.9062 1.4286 1.4286 1.4364 1.4364 2.5180 2.5180 2.6703 2.6703 4.7427 4.7427 4.8937 4.8937 4.9757 4.9757 5.6694 5.6694 5.7865 5.7865 9.2766 9.2766 9.3090 9.3090 k = 0.3704 0.5132 0.3112 ( 9924 PWs) bands (ev): -40.4571 -40.4571 -40.4548 -40.4548 -7.1208 -7.1208 -7.1147 -7.1147 0.7451 0.7451 0.9366 0.9366 1.3734 1.3734 1.3871 1.3871 2.5284 2.5284 2.6579 2.6579 4.7544 4.7544 4.8910 4.8910 4.9741 4.9741 5.6854 5.6854 5.7839 5.7839 9.3231 9.3231 9.3912 9.3912 k = 0.3642 0.5239 0.3112 ( 9928 PWs) bands (ev): -40.4569 -40.4569 -40.4550 -40.4550 -7.1183 -7.1183 -7.1126 -7.1126 0.7764 0.7764 0.9682 0.9682 1.3165 1.3165 1.3434 1.3434 2.5390 2.5390 2.6458 2.6458 4.7644 4.7644 4.8886 4.8886 4.9727 4.9727 5.7005 5.7005 5.7807 5.7807 9.3684 9.3684 9.4714 9.4714 k = 0.3580 0.5346 0.3112 ( 9932 PWs) bands (ev): -40.4567 -40.4567 -40.4551 -40.4551 -7.1159 -7.1159 -7.1110 -7.1110 0.8074 0.8074 1.0009 1.0009 1.2630 1.2630 1.3017 1.3017 2.5498 2.5498 2.6341 2.6341 4.7724 4.7724 4.8866 4.8866 4.9715 4.9715 5.7145 5.7145 5.7769 5.7769 9.4120 9.4120 9.5483 9.5483 k = 0.3519 0.5453 0.3112 ( 9932 PWs) bands (ev): -40.4565 -40.4565 -40.4553 -40.4553 -7.1139 -7.1139 -7.1098 -7.1098 0.8369 0.8369 1.0345 1.0345 1.2145 1.2145 1.2621 1.2621 2.5604 2.5604 2.6228 2.6228 4.7786 4.7786 4.8851 4.8851 4.9704 4.9704 5.7270 5.7270 5.7726 5.7726 9.4533 9.4533 9.6199 9.6199 k = 0.3457 0.5560 0.3112 ( 9938 PWs) bands (ev): -40.4563 -40.4563 -40.4555 -40.4555 -7.1121 -7.1121 -7.1092 -7.1092 0.8629 0.8629 1.0686 1.0686 1.1734 1.1734 1.2249 1.2249 2.5708 2.5708 2.6120 2.6120 4.7828 4.7828 4.8842 4.8842 4.9697 4.9697 5.7378 5.7378 5.7678 5.7678 9.4902 9.4902 9.6834 9.6834 k = 0.3395 0.5667 0.3112 ( 9946 PWs) bands (ev): -40.4561 -40.4561 -40.4557 -40.4557 -7.1108 -7.1108 -7.1090 -7.1090 0.8818 0.8818 1.1012 1.1012 1.1439 1.1439 1.1917 1.1917 2.5807 2.5807 2.6020 2.6020 4.7852 4.7852 4.8838 4.8838 4.9692 4.9692 5.7464 5.7464 5.7628 5.7628 9.5188 9.5188 9.7339 9.7339 k = 0.3333 0.5774 0.3112 ( 9954 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1101 -7.1101 -7.1092 -7.1092 0.8890 0.8890 1.1175 1.1175 1.1358 1.1358 1.1725 1.1725 2.5873 2.5873 2.5953 2.5953 4.7859 4.7859 4.8837 4.8837 4.9691 4.9691 5.7507 5.7507 5.7599 5.7599 9.5308 9.5308 9.7609 9.7609 k = 0.3333 0.5774 0.3112 ( 9954 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1101 -7.1101 -7.1092 -7.1092 0.8890 0.8890 1.1175 1.1175 1.1358 1.1358 1.1725 1.1725 2.5873 2.5873 2.5953 2.5953 4.7859 4.7859 4.8837 4.8837 4.9691 4.9691 5.7507 5.7507 5.7599 5.7599 9.5308 9.5308 9.7609 9.7609 k = 0.3272 0.5667 0.3112 ( 9942 PWs) bands (ev): -40.4561 -40.4561 -40.4557 -40.4557 -7.1109 -7.1109 -7.1089 -7.1089 0.8818 0.8818 1.1082 1.1082 1.1350 1.1350 1.1937 1.1937 2.5812 2.5812 2.6015 2.6015 4.7853 4.7853 4.8837 4.8837 4.9692 4.9692 5.7471 5.7471 5.7622 5.7622 9.5171 9.5171 9.7577 9.7577 k = 0.3210 0.5560 0.3112 ( 9942 PWs) bands (ev): -40.4563 -40.4563 -40.4555 -40.4555 -7.1127 -7.1127 -7.1088 -7.1088 0.8632 0.8632 1.0846 1.0846 1.1523 1.1523 1.2301 1.2301 2.5729 2.5729 2.6098 2.6098 4.7836 4.7836 4.8837 4.8837 4.9696 4.9696 5.7406 5.7406 5.7648 5.7648 9.4808 9.4808 9.7683 9.7683 k = 0.3148 0.5453 0.3112 ( 9930 PWs) bands (ev): -40.4566 -40.4566 -40.4553 -40.4553 -7.1152 -7.1152 -7.1092 -7.1092 0.8384 0.8384 1.0599 1.0599 1.1817 1.1817 1.2697 1.2697 2.5649 2.5649 2.6176 2.6176 4.7811 4.7811 4.8834 4.8834 4.9703 4.9703 5.7333 5.7333 5.7655 5.7655 9.4331 9.4331 9.7545 9.7545 k = 0.3086 0.5346 0.3112 ( 9930 PWs) bands (ev): -40.4568 -40.4568 -40.4551 -40.4551 -7.1185 -7.1185 -7.1100 -7.1100 0.8117 0.8117 1.0369 1.0369 1.2177 1.2177 1.3109 1.3109 2.5576 2.5576 2.6246 2.6246 4.7781 4.7781 4.8828 4.8828 4.9711 4.9711 5.7254 5.7254 5.7640 5.7640 9.3816 9.3816 9.7303 9.7303 k = 0.3025 0.5239 0.3112 ( 9930 PWs) bands (ev): -40.4570 -40.4570 -40.4549 -40.4549 -7.1226 -7.1226 -7.1113 -7.1113 0.7853 0.7853 1.0164 1.0164 1.2578 1.2578 1.3532 1.3532 2.5509 2.5509 2.6308 2.6308 4.7748 4.7748 4.8818 4.8818 4.9719 4.9719 5.7172 5.7172 5.7603 5.7603 9.3297 9.3297 9.7037 9.7037 k = 0.2963 0.5132 0.3112 ( 9942 PWs) bands (ev): -40.4573 -40.4573 -40.4546 -40.4546 -7.1276 -7.1276 -7.1132 -7.1132 0.7607 0.7607 0.9986 0.9986 1.3004 1.3004 1.3965 1.3965 2.5448 2.5448 2.6360 2.6360 4.7713 4.7713 4.8805 4.8805 4.9728 4.9728 5.7086 5.7086 5.7543 5.7543 9.2790 9.2790 9.6775 9.6775 k = 0.2901 0.5025 0.3112 ( 9934 PWs) bands (ev): -40.4575 -40.4575 -40.4544 -40.4544 -7.1333 -7.1333 -7.1156 -7.1156 0.7386 0.7386 0.9836 0.9836 1.3449 1.3449 1.4407 1.4407 2.5395 2.5395 2.6401 2.6401 4.7678 4.7678 4.8788 4.8788 4.9736 4.9736 5.6998 5.6998 5.7461 5.7461 9.2304 9.2304 9.6533 9.6533 k = 0.2840 0.4918 0.3112 ( 9924 PWs) bands (ev): -40.4577 -40.4577 -40.4542 -40.4542 -7.1399 -7.1399 -7.1186 -7.1186 0.7194 0.7194 0.9716 0.9716 1.3908 1.3908 1.4857 1.4857 2.5348 2.5348 2.6431 2.6431 4.7643 4.7643 4.8768 4.8768 4.9743 4.9743 5.6906 5.6906 5.7358 5.7358 9.1841 9.1841 9.6317 9.6317 k = 0.2778 0.4811 0.3112 ( 9924 PWs) bands (ev): -40.4580 -40.4580 -40.4540 -40.4540 -7.1474 -7.1474 -7.1221 -7.1221 0.7033 0.7033 0.9625 0.9625 1.4377 1.4377 1.5314 1.5314 2.5308 2.5308 2.6450 2.6450 4.7609 4.7609 4.8746 4.8746 4.9748 4.9748 5.6813 5.6813 5.7234 5.7234 9.1405 9.1405 9.6133 9.6133 k = 0.2716 0.4704 0.3112 ( 9920 PWs) bands (ev): -40.4582 -40.4582 -40.4537 -40.4537 -7.1557 -7.1557 -7.1263 -7.1263 0.6905 0.6905 0.9564 0.9564 1.4854 1.4854 1.5777 1.5777 2.5275 2.5275 2.6457 2.6457 4.7577 4.7577 4.8721 4.8721 4.9753 4.9753 5.6717 5.6717 5.7092 5.7092 9.0997 9.0997 9.5983 9.5983 k = 0.2654 0.4597 0.3112 ( 9920 PWs) bands (ev): -40.4585 -40.4585 -40.4535 -40.4535 -7.1649 -7.1649 -7.1310 -7.1310 0.6812 0.6812 0.9533 0.9533 1.5337 1.5337 1.6247 1.6247 2.5249 2.5249 2.6452 2.6452 4.7546 4.7546 4.8695 4.8695 4.9757 4.9757 5.6618 5.6618 5.6935 5.6935 9.0617 9.0617 9.5867 9.5867 k = 0.2593 0.4491 0.3112 ( 9924 PWs) bands (ev): -40.4587 -40.4587 -40.4533 -40.4533 -7.1749 -7.1749 -7.1362 -7.1362 0.6754 0.6754 0.9531 0.9531 1.5825 1.5825 1.6722 1.6722 2.5229 2.5229 2.6436 2.6436 4.7517 4.7517 4.8668 4.8668 4.9761 4.9761 5.6515 5.6515 5.6767 5.6767 9.0265 9.0265 9.5785 9.5785 k = 0.2531 0.4384 0.3112 ( 9928 PWs) bands (ev): -40.4590 -40.4590 -40.4531 -40.4531 -7.1857 -7.1857 -7.1420 -7.1420 0.6730 0.6730 0.9559 0.9559 1.6315 1.6315 1.7202 1.7202 2.5216 2.5216 2.6408 2.6408 4.7489 4.7489 4.8640 4.8640 4.9765 4.9765 5.6400 5.6400 5.6596 5.6596 8.9942 8.9942 9.5734 9.5734 k = 0.2469 0.4277 0.3112 ( 9932 PWs) bands (ev): -40.4592 -40.4592 -40.4529 -40.4529 -7.1973 -7.1973 -7.1484 -7.1484 0.6740 0.6740 0.9617 0.9617 1.6806 1.6806 1.7686 1.7686 2.5209 2.5209 2.6370 2.6370 4.7461 4.7461 4.8613 4.8613 4.9771 4.9771 5.6258 5.6258 5.6440 5.6440 8.9645 8.9645 9.5713 9.5713 k = 0.2407 0.4170 0.3112 ( 9928 PWs) bands (ev): -40.4595 -40.4595 -40.4527 -40.4527 -7.2097 -7.2097 -7.1553 -7.1553 0.6785 0.6785 0.9703 0.9703 1.7297 1.7297 1.8173 1.8173 2.5209 2.5209 2.6321 2.6321 4.7434 4.7434 4.8586 4.8586 4.9779 4.9779 5.6078 5.6078 5.6312 5.6312 8.9375 8.9375 9.5721 9.5721 k = 0.2346 0.4063 0.3112 ( 9916 PWs) bands (ev): -40.4597 -40.4597 -40.4524 -40.4524 -7.2229 -7.2229 -7.1627 -7.1627 0.6862 0.6862 0.9816 0.9816 1.7787 1.7787 1.8663 1.8663 2.5214 2.5214 2.6263 2.6263 4.7407 4.7407 4.8560 4.8560 4.9791 4.9791 5.5873 5.5873 5.6205 5.6205 8.9131 8.9131 9.5755 9.5755 k = 0.2284 0.3956 0.3112 ( 9912 PWs) bands (ev): -40.4600 -40.4600 -40.4522 -40.4522 -7.2367 -7.2367 -7.1706 -7.1706 0.6972 0.6972 0.9957 0.9957 1.8274 1.8274 1.9156 1.9156 2.5225 2.5225 2.6197 2.6197 4.7379 4.7379 4.8535 4.8535 4.9807 4.9807 5.5655 5.5655 5.6106 5.6106 8.8912 8.8912 9.5813 9.5813 k = 0.2222 0.3849 0.3112 ( 9912 PWs) bands (ev): -40.4602 -40.4602 -40.4520 -40.4520 -7.2512 -7.2512 -7.1790 -7.1790 0.7113 0.7113 1.0124 1.0124 1.8758 1.8758 1.9650 1.9650 2.5241 2.5241 2.6123 2.6123 4.7350 4.7350 4.8512 4.8512 4.9829 4.9829 5.5430 5.5430 5.6012 5.6012 8.8717 8.8717 9.5892 9.5892 k = 0.2160 0.3742 0.3112 ( 9928 PWs) bands (ev): -40.4605 -40.4605 -40.4518 -40.4518 -7.2663 -7.2663 -7.1878 -7.1878 0.7283 0.7283 1.0316 1.0316 1.9236 1.9236 2.0144 2.0144 2.5262 2.5262 2.6045 2.6045 4.7319 4.7319 4.8490 4.8490 4.9858 4.9858 5.5204 5.5204 5.5921 5.5921 8.8544 8.8544 9.5990 9.5990 k = 0.2099 0.3635 0.3112 ( 9920 PWs) bands (ev): -40.4608 -40.4608 -40.4516 -40.4516 -7.2819 -7.2819 -7.1969 -7.1969 0.7480 0.7480 1.0531 1.0531 1.9708 1.9708 2.0638 2.0638 2.5289 2.5289 2.5963 2.5963 4.7287 4.7287 4.8470 4.8470 4.9893 4.9893 5.4978 5.4978 5.5833 5.5833 8.8394 8.8394 9.6105 9.6105 k = 0.2037 0.3528 0.3112 ( 9908 PWs) bands (ev): -40.4610 -40.4610 -40.4514 -40.4514 -7.2980 -7.2980 -7.2065 -7.2065 0.7704 0.7704 1.0770 1.0770 2.0173 2.0173 2.1131 2.1131 2.5320 2.5320 2.5879 2.5879 4.7254 4.7254 4.8451 4.8451 4.9935 4.9935 5.4756 5.4756 5.5748 5.5748 8.8264 8.8264 9.6234 9.6234 k = 0.1975 0.3421 0.3112 ( 9894 PWs) bands (ev): -40.4613 -40.4613 -40.4512 -40.4512 -7.3145 -7.3145 -7.2164 -7.2164 0.7951 0.7951 1.1029 1.1029 2.0630 2.0630 2.1622 2.1622 2.5355 2.5355 2.5796 2.5796 4.7219 4.7219 4.8434 4.8434 4.9983 4.9983 5.4539 5.4539 5.5667 5.5667 8.8155 8.8155 9.6375 9.6375 k = 0.1914 0.3314 0.3112 ( 9898 PWs) bands (ev): -40.4615 -40.4615 -40.4510 -40.4510 -7.3315 -7.3315 -7.2265 -7.2265 0.8220 0.8220 1.1307 1.1307 2.1077 2.1077 2.2109 2.2109 2.5395 2.5395 2.5717 2.5717 4.7183 4.7183 4.8418 4.8418 5.0038 5.0038 5.4331 5.4331 5.5590 5.5590 8.8065 8.8065 9.6525 9.6525 k = 0.1852 0.3208 0.3112 ( 9894 PWs) bands (ev): -40.4618 -40.4618 -40.4508 -40.4508 -7.3487 -7.3487 -7.2369 -7.2369 0.8507 0.8507 1.1603 1.1603 2.1514 2.1514 2.2589 2.2589 2.5436 2.5436 2.5648 2.5648 4.7146 4.7146 4.8403 4.8403 5.0097 5.0097 5.4133 5.4133 5.5517 5.5517 8.7993 8.7993 9.6681 9.6681 k = 0.1790 0.3101 0.3112 ( 9900 PWs) bands (ev): -40.4620 -40.4620 -40.4506 -40.4506 -7.3661 -7.3661 -7.2475 -7.2475 0.8810 0.8810 1.1915 1.1915 2.1938 2.1938 2.3061 2.3061 2.5468 2.5468 2.5605 2.5605 4.7110 4.7110 4.8388 4.8388 5.0160 5.0160 5.3948 5.3948 5.5451 5.5451 8.7938 8.7938 9.6839 9.6839 k = 0.1728 0.2994 0.3112 ( 9896 PWs) bands (ev): -40.4623 -40.4623 -40.4504 -40.4504 -7.3838 -7.3838 -7.2583 -7.2583 0.9125 0.9125 1.2241 1.2241 2.2350 2.2350 2.3518 2.3518 2.5461 2.5461 2.5627 2.5627 4.7073 4.7073 4.8372 4.8372 5.0223 5.0223 5.3780 5.3780 5.5392 5.5392 8.7901 8.7901 9.6996 9.6996 k = 0.1667 0.2887 0.3112 ( 9896 PWs) bands (ev): -40.4625 -40.4625 -40.4503 -40.4503 -7.4015 -7.4015 -7.2692 -7.2692 0.9450 0.9450 1.2579 1.2579 2.2747 2.2747 2.3952 2.3952 2.5432 2.5432 2.5705 2.5705 4.7036 4.7036 4.8354 4.8354 5.0286 5.0286 5.3630 5.3630 5.5342 5.5342 8.7880 8.7880 9.7146 9.7146 k = 0.1605 0.2780 0.3112 ( 9884 PWs) bands (ev): -40.4627 -40.4627 -40.4501 -40.4501 -7.4193 -7.4193 -7.2801 -7.2801 0.9781 0.9781 1.2927 1.2927 2.3127 2.3127 2.4349 2.4349 2.5413 2.5413 2.5827 2.5827 4.7001 4.7001 4.8333 4.8333 5.0345 5.0345 5.3501 5.3501 5.5302 5.5302 8.7875 8.7875 9.7282 9.7282 k = 0.1543 0.2673 0.3112 ( 9884 PWs) bands (ev): -40.4630 -40.4630 -40.4499 -40.4499 -7.4370 -7.4370 -7.2911 -7.2911 1.0114 1.0114 1.3283 1.3283 2.3485 2.3485 2.4686 2.4686 2.5419 2.5419 2.6007 2.6007 4.6966 4.6966 4.8307 4.8307 5.0397 5.0397 5.3396 5.3396 5.5275 5.5275 8.7885 8.7885 9.7395 9.7395 k = 0.1481 0.2566 0.3112 ( 9872 PWs) bands (ev): -40.4632 -40.4632 -40.4498 -40.4498 -7.4547 -7.4547 -7.3021 -7.3021 1.0445 1.0445 1.3645 1.3645 2.3816 2.3816 2.4943 2.4943 2.5459 2.5459 2.6262 2.6262 4.6933 4.6933 4.8273 4.8273 5.0439 5.0439 5.3319 5.3319 5.5264 5.5264 8.7910 8.7910 9.7475 9.7475 k = 0.1420 0.2459 0.3112 ( 9860 PWs) bands (ev): -40.4634 -40.4634 -40.4496 -40.4496 -7.4721 -7.4721 -7.3130 -7.3130 1.0771 1.0771 1.4010 1.4010 2.4111 2.4111 2.5123 2.5123 2.5547 2.5547 2.6589 2.6589 4.6901 4.6901 4.8232 4.8232 5.0469 5.0469 5.3271 5.3271 5.5269 5.5269 8.7950 8.7950 9.7509 9.7509 k = 0.1358 0.2352 0.3112 ( 9858 PWs) bands (ev): -40.4636 -40.4636 -40.4495 -40.4495 -7.4894 -7.4894 -7.3238 -7.3238 1.1087 1.1087 1.4376 1.4376 2.4358 2.4358 2.5250 2.5250 2.5690 2.5690 2.6968 2.6968 4.6871 4.6871 4.8179 4.8179 5.0482 5.0482 5.3255 5.3255 5.5293 5.5293 8.8005 8.8005 9.7483 9.7483 k = 0.1296 0.2245 0.3112 ( 9858 PWs) bands (ev): -40.4638 -40.4638 -40.4493 -40.4493 -7.5063 -7.5063 -7.3344 -7.3344 1.1391 1.1391 1.4741 1.4741 2.4554 2.4554 2.5345 2.5345 2.5894 2.5894 2.7375 2.7375 4.6841 4.6841 4.8115 4.8115 5.0476 5.0476 5.3273 5.3273 5.5336 5.5336 8.8074 8.8074 9.7385 9.7385 k = 0.1235 0.2138 0.3112 ( 9858 PWs) bands (ev): -40.4640 -40.4640 -40.4492 -40.4492 -7.5229 -7.5229 -7.3449 -7.3449 1.1680 1.1680 1.5103 1.5103 2.4706 2.4706 2.5420 2.5420 2.6157 2.6157 2.7796 2.7796 4.6813 4.6813 4.8039 4.8039 5.0449 5.0449 5.3327 5.3327 5.5401 5.5401 8.8157 8.8157 9.7207 9.7207 k = 0.1173 0.2031 0.3112 ( 9858 PWs) bands (ev): -40.4642 -40.4642 -40.4490 -40.4490 -7.5391 -7.5391 -7.3551 -7.3551 1.1949 1.1949 1.5459 1.5459 2.4829 2.4829 2.5482 2.5482 2.6467 2.6467 2.8222 2.8222 4.6786 4.6786 4.7950 4.7950 5.0399 5.0399 5.3417 5.3417 5.5485 5.5485 8.8255 8.8255 9.6948 9.6948 k = 0.1111 0.1925 0.3112 ( 9858 PWs) bands (ev): -40.4644 -40.4644 -40.4489 -40.4489 -7.5548 -7.5548 -7.3651 -7.3651 1.2198 1.2198 1.5808 1.5808 2.4935 2.4935 2.5535 2.5535 2.6813 2.6813 2.8646 2.8646 4.6759 4.6759 4.7849 4.7849 5.0325 5.0325 5.3543 5.3543 5.5589 5.5589 8.8365 8.8365 9.6612 9.6612 k = 0.1049 0.1818 0.3112 ( 9854 PWs) bands (ev): -40.4646 -40.4646 -40.4488 -40.4488 -7.5700 -7.5700 -7.3747 -7.3747 1.2425 1.2425 1.6147 1.6147 2.5033 2.5033 2.5583 2.5583 2.7186 2.7186 2.9065 2.9065 4.6732 4.6732 4.7738 4.7738 5.0227 5.0227 5.3704 5.3704 5.5710 5.5710 8.8489 8.8489 9.6210 9.6210 k = 0.0988 0.1711 0.3112 ( 9860 PWs) bands (ev): -40.4647 -40.4647 -40.4487 -40.4487 -7.5846 -7.5846 -7.3840 -7.3840 1.2628 1.2628 1.6475 1.6475 2.5126 2.5126 2.5627 2.5627 2.7580 2.7580 2.9476 2.9476 4.6704 4.6704 4.7618 4.7618 5.0105 5.0105 5.3898 5.3898 5.5845 5.5845 8.8626 8.8626 9.5754 9.5754 k = 0.0926 0.1604 0.3112 ( 9860 PWs) bands (ev): -40.4649 -40.4649 -40.4486 -40.4486 -7.5986 -7.5986 -7.3929 -7.3929 1.2809 1.2809 1.6789 1.6789 2.5216 2.5216 2.5669 2.5669 2.7994 2.7994 2.9876 2.9876 4.6676 4.6676 4.7491 4.7491 4.9962 4.9962 5.4122 5.4122 5.5992 5.5992 8.8776 8.8776 9.5255 9.5255 k = 0.0864 0.1497 0.3112 ( 9866 PWs) bands (ev): -40.4651 -40.4651 -40.4485 -40.4485 -7.6119 -7.6119 -7.4014 -7.4014 1.2966 1.2966 1.7088 1.7088 2.5302 2.5302 2.5710 2.5710 2.8423 2.8423 3.0263 3.0263 4.6645 4.6645 4.7360 4.7360 4.9800 4.9800 5.4374 5.4374 5.6148 5.6148 8.8936 8.8936 9.4725 9.4725 k = 0.0802 0.1390 0.3112 ( 9854 PWs) bands (ev): -40.4652 -40.4652 -40.4484 -40.4484 -7.6245 -7.6245 -7.4095 -7.4095 1.3102 1.3102 1.7370 1.7370 2.5383 2.5383 2.5750 2.5750 2.8865 2.8865 3.0636 3.0636 4.6612 4.6612 4.7227 4.7227 4.9621 4.9621 5.4648 5.4648 5.6308 5.6308 8.9107 8.9107 9.4172 9.4172 k = 0.0741 0.1283 0.3112 ( 9842 PWs) bands (ev): -40.4653 -40.4653 -40.4483 -40.4483 -7.6363 -7.6363 -7.4171 -7.4171 1.3218 1.3218 1.7635 1.7635 2.5460 2.5460 2.5790 2.5790 2.9315 2.9315 3.0992 3.0992 4.6574 4.6574 4.7095 4.7095 4.9431 4.9431 5.4940 5.4940 5.6471 5.6471 8.9286 8.9286 9.3607 9.3607 k = 0.0679 0.1176 0.3112 ( 9858 PWs) bands (ev): -40.4655 -40.4655 -40.4482 -40.4482 -7.6473 -7.6473 -7.4241 -7.4241 1.3315 1.3315 1.7880 1.7880 2.5530 2.5530 2.5831 2.5831 2.9770 2.9770 3.1330 3.1330 4.6531 4.6531 4.6965 4.6965 4.9232 4.9232 5.5245 5.5245 5.6632 5.6632 8.9473 8.9473 9.3037 9.3037 k = 0.0617 0.1069 0.3112 ( 9850 PWs) bands (ev): -40.4656 -40.4656 -40.4481 -40.4481 -7.6575 -7.6575 -7.4307 -7.4307 1.3395 1.3395 1.8106 1.8106 2.5593 2.5593 2.5871 2.5871 3.0223 3.0223 3.1648 3.1648 4.6480 4.6480 4.6840 4.6840 4.9030 4.9030 5.5557 5.5557 5.6790 5.6790 8.9664 8.9664 9.2472 9.2472 k = 0.0556 0.0962 0.3112 ( 9862 PWs) bands (ev): -40.4657 -40.4657 -40.4481 -40.4481 -7.6668 -7.6668 -7.4367 -7.4367 1.3460 1.3460 1.8311 1.8311 2.5650 2.5650 2.5911 2.5911 3.0668 3.0668 3.1944 3.1944 4.6422 4.6422 4.6721 4.6721 4.8830 4.8830 5.5869 5.5869 5.6941 5.6941 8.9856 8.9856 9.1919 9.1919 k = 0.0494 0.0855 0.3112 ( 9868 PWs) bands (ev): -40.4658 -40.4658 -40.4480 -40.4480 -7.6752 -7.6752 -7.4421 -7.4421 1.3513 1.3513 1.8494 1.8494 2.5700 2.5700 2.5949 2.5949 3.1097 3.1097 3.2219 3.2219 4.6356 4.6356 4.6611 4.6611 4.8638 4.8638 5.6175 5.6175 5.7083 5.7083 9.0048 9.0048 9.1388 9.1388 k = 0.0432 0.0748 0.3112 ( 9876 PWs) bands (ev): -40.4659 -40.4659 -40.4480 -40.4480 -7.6826 -7.6826 -7.4469 -7.4469 1.3555 1.3555 1.8657 1.8657 2.5743 2.5743 2.5985 2.5985 3.1501 3.1501 3.2471 3.2471 4.6284 4.6284 4.6509 4.6509 4.8459 4.8459 5.6468 5.6468 5.7216 5.7216 9.0232 9.0232 9.0889 9.0889 k = 0.0370 0.0642 0.3112 ( 9874 PWs) bands (ev): -40.4659 -40.4659 -40.4479 -40.4479 -7.6892 -7.6892 -7.4511 -7.4511 1.3588 1.3588 1.8797 1.8797 2.5780 2.5780 2.6018 2.6018 3.1869 3.1869 3.2701 3.2701 4.6209 4.6209 4.6413 4.6413 4.8299 4.8299 5.6739 5.6739 5.7336 5.7336 9.0370 9.0370 9.0469 9.0469 k = 0.0309 0.0535 0.3112 ( 9872 PWs) bands (ev): -40.4660 -40.4660 -40.4479 -40.4479 -7.6947 -7.6947 -7.4547 -7.4547 1.3613 1.3613 1.8916 1.8916 2.5811 2.5811 2.6047 2.6047 3.2192 3.2192 3.2909 3.2909 4.6134 4.6134 4.6324 4.6324 4.8162 4.8162 5.6981 5.6981 5.7444 5.7444 9.0012 9.0012 9.0579 9.0579 k = 0.0247 0.0428 0.3112 ( 9888 PWs) bands (ev): -40.4661 -40.4661 -40.4479 -40.4479 -7.6993 -7.6993 -7.4577 -7.4577 1.3632 1.3632 1.9013 1.9013 2.5837 2.5837 2.6071 2.6071 3.2459 3.2459 3.3095 3.3095 4.6064 4.6064 4.6245 4.6245 4.8050 4.8050 5.7184 5.7184 5.7541 5.7541 8.9664 8.9664 9.0720 9.0720 k = 0.0185 0.0321 0.3112 ( 9868 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.7029 -7.7029 -7.4600 -7.4600 1.3645 1.3645 1.9088 1.9088 2.5857 2.5857 2.6090 2.6090 3.2663 3.2663 3.3254 3.3254 4.6003 4.6003 4.6179 4.6179 4.7964 4.7964 5.7341 5.7341 5.7626 5.7626 8.9382 8.9382 9.0837 9.0837 k = 0.0123 0.0214 0.3112 ( 9868 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.7054 -7.7054 -7.4617 -7.4617 1.3654 1.3654 1.9142 1.9142 2.5871 2.5871 2.6104 2.6104 3.2805 3.2805 3.3379 3.3379 4.5953 4.5953 4.6130 4.6130 4.7904 4.7904 5.7447 5.7447 5.7697 5.7697 8.9175 8.9175 9.0924 9.0924 k = 0.0062 0.0107 0.3112 ( 9862 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.7070 -7.7070 -7.4627 -7.4627 1.3659 1.3659 1.9174 1.9174 2.5880 2.5880 2.6113 2.6113 3.2888 3.2888 3.3460 3.3460 4.5921 4.5921 4.6099 4.6099 4.7868 4.7868 5.7507 5.7507 5.7747 5.7747 8.9049 8.9049 9.0979 9.0979 k = 0.0000 0.0000 0.3112 ( 9866 PWs) bands (ev): -40.4661 -40.4661 -40.4478 -40.4478 -7.7075 -7.7075 -7.4630 -7.4630 1.3661 1.3661 1.9185 1.9185 2.5883 2.5883 2.6116 2.6116 3.2915 3.2915 3.3488 3.3488 4.5910 4.5910 4.6089 4.6089 4.7857 4.7857 5.7526 5.7526 5.7764 5.7764 8.9006 8.9006 9.0997 9.0997 k = 0.5000 0.2887 0.3112 ( 9872 PWs) bands (ev): -40.4591 -40.4591 -40.4529 -40.4529 -7.1688 -7.1688 -7.1646 -7.1646 0.3796 0.3796 0.5988 0.5988 2.0977 2.0977 2.2185 2.2185 2.6344 2.6344 2.8562 2.8562 4.4113 4.4113 4.9125 4.9125 5.0004 5.0004 5.4357 5.4357 5.7648 5.7648 8.1496 8.1496 8.5691 8.5691 k = 0.5000 0.2887 0.2992 ( 9874 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.1719 -7.1719 -7.1615 -7.1615 0.3781 0.3781 0.6019 0.6019 2.0979 2.0979 2.2167 2.2167 2.6338 2.6338 2.8547 2.8547 4.4115 4.4115 4.9125 4.9125 5.0004 5.0004 5.4367 5.4367 5.7647 5.7647 8.1466 8.1466 8.5765 8.5765 k = 0.5000 0.2887 0.2873 ( 9860 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.1765 -7.1765 -7.1570 -7.1570 0.3739 0.3739 0.6110 0.6110 2.0985 2.0985 2.2115 2.2115 2.6321 2.6321 2.8504 2.8504 4.4122 4.4122 4.9126 4.9126 5.0005 5.0005 5.4396 5.4396 5.7643 5.7643 8.1386 8.1386 8.5975 8.5975 k = 0.5000 0.2887 0.2753 ( 9858 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.1811 -7.1811 -7.1523 -7.1523 0.3677 0.3677 0.6252 0.6252 2.0995 2.0995 2.2030 2.2030 2.6294 2.6294 2.8432 2.8432 4.4134 4.4134 4.9126 4.9126 5.0006 5.0006 5.4444 5.4444 5.7637 5.7637 8.1280 8.1280 8.6297 8.6297 k = 0.5000 0.2887 0.2633 ( 9874 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.1857 -7.1857 -7.1476 -7.1476 0.3603 0.3603 0.6437 0.6437 2.1008 2.1008 2.1913 2.1913 2.6255 2.6255 2.8330 2.8330 4.4150 4.4150 4.9127 4.9127 5.0008 5.0008 5.4511 5.4511 5.7626 5.7626 8.1175 8.1175 8.6701 8.6701 k = 0.5000 0.2887 0.2514 ( 9886 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.1903 -7.1903 -7.1430 -7.1430 0.3523 0.3523 0.6658 0.6658 2.1024 2.1024 2.1770 2.1770 2.6207 2.6207 2.8200 2.8200 4.4169 4.4169 4.9128 4.9128 5.0009 5.0009 5.4595 5.4595 5.7610 5.7610 8.1093 8.1093 8.7160 8.7160 k = 0.5000 0.2887 0.2394 ( 9882 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.1947 -7.1947 -7.1385 -7.1385 0.3444 0.3444 0.6908 0.6908 2.1038 2.1038 2.1607 2.1607 2.6149 2.6149 2.8042 2.8042 4.4192 4.4192 4.9130 4.9130 5.0011 5.0011 5.4696 5.4696 5.7589 5.7589 8.1052 8.1052 8.7654 8.7654 k = 0.5000 0.2887 0.2274 ( 9882 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.1991 -7.1991 -7.1341 -7.1341 0.3370 0.3370 0.7181 0.7181 2.1041 2.1041 2.1438 2.1438 2.6081 2.6081 2.7856 2.7856 4.4216 4.4216 4.9131 4.9131 5.0013 5.0013 5.4812 5.4812 5.7562 5.7562 8.1065 8.1065 8.8165 8.8165 k = 0.5000 0.2887 0.2154 ( 9886 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.2034 -7.2034 -7.1298 -7.1298 0.3303 0.3303 0.7473 0.7473 2.0996 2.0996 2.1303 2.1303 2.6005 2.6005 2.7642 2.7642 4.4243 4.4243 4.9133 4.9133 5.0015 5.0015 5.4941 5.4941 5.7528 5.7528 8.1139 8.1139 8.8679 8.8679 k = 0.5000 0.2887 0.2035 ( 9890 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.2075 -7.2075 -7.1256 -7.1256 0.3244 0.3244 0.7780 0.7780 2.0851 2.0851 2.1258 2.1258 2.5921 2.5921 2.7402 2.7402 4.4270 4.4270 4.9134 4.9134 5.0017 5.0017 5.5082 5.5082 5.7486 5.7486 8.1279 8.1279 8.9184 8.9184 k = 0.5000 0.2887 0.1915 ( 9890 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.2114 -7.2114 -7.1215 -7.1215 0.3195 0.3195 0.8099 0.8099 2.0644 2.0644 2.1272 2.1272 2.5830 2.5830 2.7137 2.7137 4.4298 4.4298 4.9136 4.9136 5.0019 5.0019 5.5233 5.5233 5.7437 5.7437 8.1489 8.1489 8.9672 8.9672 k = 0.5000 0.2887 0.1795 ( 9890 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.2152 -7.2152 -7.1177 -7.1177 0.3156 0.3156 0.8426 0.8426 2.0417 2.0417 2.1305 2.1305 2.5731 2.5731 2.6849 2.6849 4.4326 4.4326 4.9137 4.9137 5.0021 5.0021 5.5391 5.5391 5.7381 5.7381 8.1769 8.1769 9.0137 9.0137 k = 0.5000 0.2887 0.1676 ( 9902 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.2189 -7.2189 -7.1140 -7.1140 0.3128 0.3128 0.8759 0.8759 2.0186 2.0186 2.1349 2.1349 2.5626 2.5626 2.6542 2.6542 4.4354 4.4354 4.9139 4.9139 5.0023 5.0023 5.5555 5.5555 5.7320 5.7320 8.2116 8.2116 9.0574 9.0574 k = 0.5000 0.2887 0.1556 ( 9892 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.2223 -7.2223 -7.1104 -7.1104 0.3108 0.3108 0.9094 0.9094 1.9960 1.9960 2.1397 2.1397 2.5512 2.5512 2.6219 2.6219 4.4380 4.4380 4.9140 4.9140 5.0025 5.0025 5.5722 5.5722 5.7254 5.7254 8.2529 8.2529 9.0981 9.0981 k = 0.5000 0.2887 0.1436 ( 9904 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.2255 -7.2255 -7.1071 -7.1071 0.3098 0.3098 0.9426 0.9426 1.9746 1.9746 2.1450 2.1450 2.5382 2.5382 2.5892 2.5892 4.4405 4.4405 4.9141 4.9141 5.0026 5.0026 5.5889 5.5889 5.7185 5.7185 8.3003 8.3003 9.1358 9.1358 k = 0.5000 0.2887 0.1317 ( 9902 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.2285 -7.2285 -7.1040 -7.1040 0.3096 0.3096 0.9753 0.9753 1.9550 1.9550 2.1505 2.1505 2.5212 2.5212 2.5590 2.5590 4.4429 4.4429 4.9142 4.9142 5.0027 5.0027 5.6054 5.6054 5.7116 5.7116 8.3532 8.3532 9.1707 9.1707 k = 0.5000 0.2887 0.1197 ( 9898 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.2313 -7.2313 -7.1012 -7.1012 0.3100 0.3100 1.0068 1.0068 1.9377 1.9377 2.1561 2.1561 2.4953 2.4953 2.5365 2.5365 4.4450 4.4450 4.9143 4.9143 5.0028 5.0028 5.6212 5.6212 5.7049 5.7049 8.4108 8.4108 9.2031 9.2031 k = 0.5000 0.2887 0.1077 ( 9908 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.2338 -7.2338 -7.0986 -7.0986 0.3111 0.3111 1.0369 1.0369 1.9234 1.9234 2.1619 2.1619 2.4614 2.4614 2.5214 2.5214 4.4470 4.4470 4.9144 4.9144 5.0029 5.0029 5.6360 5.6360 5.6986 5.6986 8.4722 8.4722 9.2338 9.2338 k = 0.5000 0.2887 0.0958 ( 9904 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.2362 -7.2362 -7.0962 -7.0962 0.3125 0.3125 1.0649 1.0649 1.9125 1.9125 2.1676 2.1676 2.4243 2.4243 2.5095 2.5095 4.4488 4.4488 4.9145 4.9145 5.0030 5.0030 5.6491 5.6491 5.6935 5.6935 8.5363 8.5363 9.2634 9.2634 k = 0.5000 0.2887 0.0838 ( 9898 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.2382 -7.2382 -7.0941 -7.0941 0.3143 0.3143 1.0905 1.0905 1.9053 1.9053 2.1731 2.1731 2.3864 2.3864 2.4991 2.4991 4.4504 4.4504 4.9146 4.9146 5.0030 5.0030 5.6591 5.6591 5.6909 5.6909 8.6015 8.6015 9.2930 9.2930 k = 0.5000 0.2887 0.0718 ( 9898 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.2400 -7.2400 -7.0922 -7.0922 0.3162 0.3162 1.1132 1.1132 1.9021 1.9021 2.1783 2.1783 2.3488 2.3488 2.4899 2.4899 4.4518 4.4518 4.9146 4.9146 5.0030 5.0030 5.6637 5.6637 5.6929 5.6929 8.6661 8.6661 9.3241 9.3241 k = 0.5000 0.2887 0.0598 ( 9872 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.2415 -7.2415 -7.0906 -7.0906 0.3182 0.3182 1.1327 1.1327 1.9025 1.9025 2.1831 2.1831 2.3127 2.3127 2.4819 2.4819 4.4529 4.4529 4.9147 4.9147 5.0030 5.0030 5.6635 5.6635 5.6989 5.6989 8.7277 8.7277 9.3584 9.3584 k = 0.5000 0.2887 0.0479 ( 9872 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.2428 -7.2428 -7.0893 -7.0893 0.3200 0.3200 1.1486 1.1486 1.9062 1.9062 2.1874 2.1874 2.2793 2.2793 2.4750 2.4750 4.4539 4.4539 4.9147 4.9147 5.0031 5.0031 5.6613 5.6613 5.7059 5.7059 8.7836 8.7836 9.3978 9.3978 k = 0.5000 0.2887 0.0359 ( 9884 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.2438 -7.2438 -7.0883 -7.0883 0.3215 0.3215 1.1611 1.1611 1.9121 1.9121 2.1909 2.1909 2.2498 2.2498 2.4694 2.4694 4.4546 4.4546 4.9147 4.9147 5.0031 5.0031 5.6589 5.6589 5.7122 5.7122 8.8309 8.8309 9.4443 9.4443 k = 0.5000 0.2887 0.0239 ( 9884 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.2445 -7.2445 -7.0876 -7.0876 0.3227 0.3227 1.1699 1.1699 1.9186 1.9186 2.1937 2.1937 2.2263 2.2263 2.4653 2.4653 4.4551 4.4551 4.9147 4.9147 5.0031 5.0031 5.6569 5.6569 5.7169 5.7169 8.8666 8.8666 9.4991 9.4991 k = 0.5000 0.2887 0.0120 ( 9888 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.2449 -7.2449 -7.0871 -7.0871 0.3234 0.3234 1.1752 1.1752 1.9238 1.9238 2.1957 2.1957 2.2105 2.2105 2.4628 2.4628 4.4554 4.4554 4.9147 4.9147 5.0031 5.0031 5.6557 5.6557 5.7199 5.7199 8.8888 8.8888 9.5606 9.5606 k = 0.5000 0.2887-0.0000 ( 9912 PWs) bands (ev): -40.4591 -40.4591 -40.4530 -40.4530 -7.2450 -7.2450 -7.0870 -7.0870 0.3237 0.3237 1.1769 1.1769 1.9258 1.9258 2.1968 2.1968 2.2046 2.2046 2.4620 2.4620 4.4555 4.4555 4.9147 4.9147 5.0031 5.0031 5.6552 5.6552 5.7209 5.7209 8.8963 8.8963 9.6046 9.6046 k = 0.3333 0.5774-0.0000 ( 9924 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1102 -7.1102 -7.1093 -7.1093 0.3962 0.3962 1.4579 1.4579 1.4832 1.4832 1.9099 1.9099 2.1102 2.1102 2.1143 2.1143 4.7773 4.7773 4.9579 4.9579 5.0425 5.0425 5.4667 5.4667 5.4796 5.4796 7.8947 7.8947 11.1118 11.1118 k = 0.3333 0.5774 0.0120 ( 9912 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1102 -7.1102 -7.1093 -7.1093 0.3971 0.3971 1.4558 1.4558 1.4810 1.4810 1.9080 1.9080 2.1127 2.1127 2.1170 2.1170 4.7773 4.7773 4.9576 4.9576 5.0422 5.0422 5.4677 5.4677 5.4805 5.4805 7.8986 7.8986 11.1109 11.1109 k = 0.3333 0.5774 0.0239 ( 9897 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1102 -7.1102 -7.1093 -7.1093 0.4001 0.4001 1.4496 1.4496 1.4746 1.4746 1.9022 1.9022 2.1204 2.1204 2.1248 2.1248 4.7775 4.7775 4.9566 4.9566 5.0411 5.0411 5.4706 5.4706 5.4833 5.4833 7.9101 7.9101 11.1084 11.1084 k = 0.3333 0.5774 0.0359 ( 9888 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1102 -7.1102 -7.1093 -7.1093 0.4049 0.4049 1.4397 1.4397 1.4643 1.4643 1.8927 1.8927 2.1327 2.1327 2.1373 2.1373 4.7776 4.7776 4.9550 4.9550 5.0394 5.0394 5.4753 5.4753 5.4879 5.4879 7.9292 7.9292 11.1041 11.1041 k = 0.3333 0.5774 0.0479 ( 9903 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1102 -7.1102 -7.1093 -7.1093 0.4117 0.4117 1.4266 1.4266 1.4507 1.4507 1.8794 1.8794 2.1491 2.1491 2.1541 2.1541 4.7779 4.7779 4.9528 4.9528 5.0371 5.0371 5.4819 5.4819 5.4942 5.4942 7.9558 7.9558 11.0980 11.0980 k = 0.3333 0.5774 0.0598 ( 9903 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1102 -7.1102 -7.1093 -7.1093 0.4204 0.4204 1.4109 1.4109 1.4345 1.4345 1.8624 1.8624 2.1691 2.1691 2.1743 2.1743 4.7782 4.7782 4.9500 4.9500 5.0342 5.0342 5.4902 5.4902 5.5023 5.5023 7.9898 7.9898 11.0899 11.0899 k = 0.3333 0.5774 0.0718 ( 9918 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1102 -7.1102 -7.1093 -7.1093 0.4311 0.4311 1.3931 1.3931 1.4162 1.4162 1.8421 1.8421 2.1919 2.1919 2.1975 2.1975 4.7785 4.7785 4.9468 4.9468 5.0309 5.0309 5.5001 5.5001 5.5119 5.5119 8.0308 8.0308 11.0797 11.0797 k = 0.3333 0.5774 0.0838 ( 9933 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1102 -7.1102 -7.1093 -7.1093 0.4436 0.4436 1.3739 1.3739 1.3964 1.3964 1.8185 1.8185 2.2168 2.2168 2.2228 2.2228 4.7789 4.7789 4.9432 4.9432 5.0271 5.0271 5.5114 5.5114 5.5229 5.5229 8.0787 8.0787 11.0671 11.0671 k = 0.3333 0.5774 0.0958 ( 9927 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1102 -7.1102 -7.1093 -7.1093 0.4580 0.4580 1.3538 1.3538 1.3758 1.3758 1.7918 1.7918 2.2434 2.2434 2.2497 2.2497 4.7793 4.7793 4.9393 4.9393 5.0231 5.0231 5.5241 5.5241 5.5353 5.5353 8.1331 8.1331 11.0500 11.0500 k = 0.3333 0.5774 0.1077 ( 9918 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1102 -7.1102 -7.1093 -7.1093 0.4742 0.4742 1.3331 1.3331 1.3547 1.3547 1.7624 1.7624 2.2711 2.2711 2.2777 2.2777 4.7798 4.7798 4.9351 4.9351 5.0189 5.0189 5.5379 5.5379 5.5489 5.5489 8.1938 8.1938 10.9555 10.9556 k = 0.3333 0.5774 0.1197 ( 9906 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1102 -7.1102 -7.1093 -7.1093 0.4922 0.4922 1.3123 1.3123 1.3335 1.3335 1.7304 1.7304 2.2993 2.2993 2.3062 2.3062 4.7803 4.7803 4.9308 4.9308 5.0145 5.0145 5.5527 5.5527 5.5634 5.5634 8.2603 8.2603 10.8372 10.8373 k = 0.3333 0.5774 0.1317 ( 9912 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1102 -7.1102 -7.1092 -7.1092 0.5119 0.5119 1.2918 1.2918 1.3125 1.3125 1.6962 1.6962 2.3277 2.3277 2.3349 2.3349 4.7808 4.7808 4.9264 4.9264 5.0100 5.0100 5.5683 5.5683 5.5788 5.5788 8.3323 8.3323 10.7219 10.7219 k = 0.3333 0.5774 0.1436 ( 9900 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1102 -7.1102 -7.1092 -7.1092 0.5333 0.5333 1.2716 1.2716 1.2920 1.2920 1.6600 1.6600 2.3560 2.3560 2.3633 2.3633 4.7813 4.7813 4.9219 4.9219 5.0056 5.0056 5.5846 5.5846 5.5949 5.5949 8.4095 8.4095 10.6106 10.6106 k = 0.3333 0.5774 0.1556 ( 9894 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1102 -7.1102 -7.1092 -7.1092 0.5564 0.5564 1.2522 1.2522 1.2723 1.2723 1.6221 1.6221 2.3836 2.3836 2.3912 2.3912 4.7818 4.7818 4.9175 4.9175 5.0013 5.0013 5.6013 5.6013 5.6114 5.6114 8.4912 8.4912 10.5039 10.5039 k = 0.3333 0.5774 0.1676 ( 9906 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1102 -7.1102 -7.1092 -7.1092 0.5811 0.5811 1.2337 1.2337 1.2534 1.2534 1.5828 1.5828 2.4104 2.4104 2.4181 2.4181 4.7823 4.7823 4.9131 4.9131 4.9970 4.9970 5.6182 5.6182 5.6282 5.6282 8.5771 8.5771 10.4025 10.4025 k = 0.3333 0.5774 0.1795 ( 9906 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1102 -7.1102 -7.1092 -7.1092 0.6072 0.6072 1.2161 1.2161 1.2356 1.2356 1.5424 1.5424 2.4361 2.4361 2.4439 2.4439 4.7828 4.7828 4.9089 4.9089 4.9930 4.9930 5.6351 5.6351 5.6449 5.6449 8.6665 8.6665 10.3068 10.3068 k = 0.3333 0.5774 0.1915 ( 9900 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1102 -7.1102 -7.1092 -7.1092 0.6347 0.6347 1.1998 1.1998 1.2190 1.2190 1.5012 1.5012 2.4604 2.4604 2.4683 2.4683 4.7833 4.7833 4.9049 4.9049 4.9891 4.9891 5.6518 5.6518 5.6615 5.6615 8.7590 8.7590 10.2173 10.2173 k = 0.3333 0.5774 0.2035 ( 9921 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1101 -7.1101 -7.1092 -7.1092 0.6634 0.6634 1.1847 1.1847 1.2037 1.2037 1.4595 1.4595 2.4831 2.4831 2.4910 2.4910 4.7838 4.7838 4.9012 4.9012 4.9855 4.9855 5.6679 5.6679 5.6775 5.6775 8.8537 8.8537 10.1346 10.1346 k = 0.3333 0.5774 0.2154 ( 9915 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1101 -7.1101 -7.1092 -7.1092 0.6931 0.6931 1.1709 1.1709 1.1898 1.1898 1.4177 1.4177 2.5040 2.5040 2.5119 2.5119 4.7842 4.7842 4.8977 4.8977 4.9822 4.9822 5.6833 5.6833 5.6928 5.6928 8.9500 8.9500 10.0591 10.0591 k = 0.3333 0.5774 0.2274 ( 9936 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1101 -7.1101 -7.1092 -7.1092 0.7237 0.7237 1.1587 1.1587 1.1774 1.1774 1.3762 1.3762 2.5228 2.5228 2.5308 2.5308 4.7846 4.7846 4.8945 4.8945 4.9792 4.9792 5.6977 5.6977 5.7072 5.7072 9.0467 9.0467 9.9913 9.9913 k = 0.3333 0.5774 0.2394 ( 9930 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1101 -7.1101 -7.1092 -7.1092 0.7546 0.7546 1.1479 1.1479 1.1665 1.1665 1.3354 1.3354 2.5395 2.5395 2.5475 2.5475 4.7849 4.7849 4.8917 4.8917 4.9766 4.9766 5.7109 5.7109 5.7202 5.7202 9.1426 9.1426 9.9315 9.9315 k = 0.3333 0.5774 0.2514 ( 9927 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1101 -7.1101 -7.1092 -7.1092 0.7855 0.7855 1.1387 1.1387 1.1572 1.1572 1.2960 1.2960 2.5539 2.5539 2.5619 2.5619 4.7852 4.7852 4.8893 4.8893 4.9743 4.9743 5.7225 5.7225 5.7318 5.7318 9.2360 9.2360 9.8802 9.8802 k = 0.3333 0.5774 0.2633 ( 9930 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1101 -7.1101 -7.1092 -7.1092 0.8155 0.8155 1.1311 1.1311 1.1496 1.1496 1.2590 1.2590 2.5658 2.5658 2.5738 2.5738 4.7855 4.7855 4.8873 4.8873 4.9725 4.9725 5.7323 5.7323 5.7416 5.7416 9.3244 9.3244 9.8377 9.8377 k = 0.3333 0.5774 0.2753 ( 9936 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1101 -7.1101 -7.1092 -7.1092 0.8432 0.8432 1.1252 1.1252 1.1436 1.1436 1.2256 1.2256 2.5752 2.5752 2.5832 2.5832 4.7856 4.7856 4.8857 4.8857 4.9710 4.9710 5.7402 5.7402 5.7495 5.7495 9.4042 9.4042 9.8043 9.8043 k = 0.3333 0.5774 0.2873 ( 9936 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1101 -7.1101 -7.1092 -7.1092 0.8667 0.8667 1.1209 1.1209 1.1393 1.1393 1.1981 1.1981 2.5819 2.5819 2.5899 2.5899 4.7858 4.7858 4.8846 4.8846 4.9699 4.9699 5.7460 5.7460 5.7552 5.7552 9.4701 9.4701 9.7802 9.7802 k = 0.3333 0.5774 0.2992 ( 9948 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1101 -7.1101 -7.1092 -7.1092 0.8831 0.8831 1.1184 1.1184 1.1367 1.1367 1.1793 1.1793 2.5860 2.5860 2.5940 2.5940 4.7859 4.7859 4.8839 4.8839 4.9693 4.9693 5.7495 5.7495 5.7587 5.7587 9.5148 9.5148 9.7657 9.7657 k = 0.3333 0.5774 0.3112 ( 9954 PWs) bands (ev): -40.4559 -40.4559 -40.4559 -40.4559 -7.1101 -7.1101 -7.1092 -7.1092 0.8890 0.8890 1.1175 1.1175 1.1358 1.1358 1.1725 1.1725 2.5873 2.5873 2.5953 2.5953 4.7859 4.7859 4.8837 4.8837 4.9691 4.9691 5.7507 5.7507 5.7599 5.7599 9.5308 9.5308 9.7609 9.7609 Writing output data file Li2FeS2.save init_run : 0.36s CPU 0.48s WALL ( 1 calls) electrons : 152.97s CPU 154.95s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 152.96s CPU 154.94s WALL ( 1 calls) v_of_rho : 0.01s 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 : 0.08s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.15s WALL ( 343 calls) cegterg : 132.65s CPU 133.85s WALL ( 443 calls) Called by sum_band: Called by *egterg: h_psi : 97.85s CPU 99.01s WALL ( 6885 calls) s_psi : 4.73s CPU 4.56s WALL ( 6885 calls) g_psi : 0.38s CPU 0.36s WALL ( 6099 calls) cdiaghg : 27.09s CPU 27.55s WALL ( 6442 calls) cegterg:over : 5.71s CPU 5.84s WALL ( 6099 calls) cegterg:upda : 6.27s CPU 6.32s WALL ( 6099 calls) cegterg:last : 3.06s CPU 3.00s WALL ( 1129 calls) cdiaghg:chol : 1.55s CPU 1.64s WALL ( 6442 calls) cdiaghg:inve : 0.81s CPU 0.77s WALL ( 6442 calls) cdiaghg:para : 1.54s CPU 1.62s WALL ( 12884 calls) Called by h_psi: h_psi:vloc : 87.32s CPU 88.16s WALL ( 6885 calls) h_psi:vnl : 10.25s CPU 10.55s WALL ( 6885 calls) add_vuspsi : 4.82s CPU 5.08s WALL ( 6885 calls) General routines calbec : 5.40s CPU 5.45s WALL ( 6885 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 82.48s CPU 83.24s WALL ( 520176 calls) davcio : 0.28s CPU 0.32s WALL ( 686 calls) Parallel routines fft_scatter : 28.56s CPU 28.35s WALL ( 520191 calls) PWSCF : 2m52.97s CPU 3m 7.77s WALL This run was terminated on: 18:13:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=