Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:26:30 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: ./Li3Bi.save/ file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 70 63 18 2346 1999 298 Max 71 64 19 2351 2016 300 Sum 2539 2287 649 84499 72257 10777 bravais-lattice index = 14 lattice parameter (alat) = 8.9822 a.u. unit-cell volume = 512.4270 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 457.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.982192 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 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 PseudoPot. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Bi 15.00 208.98040 Bi( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 315 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 2) = ( 0.0106383 -0.0061420 0.0086861), wk = 0.0031746 k( 3) = ( 0.0212766 -0.0122841 0.0173723), wk = 0.0031746 k( 4) = ( 0.0319149 -0.0184261 0.0260584), wk = 0.0031746 k( 5) = ( 0.0425532 -0.0245681 0.0347445), wk = 0.0031746 k( 6) = ( 0.0531915 -0.0307101 0.0434307), wk = 0.0031746 k( 7) = ( 0.0638298 -0.0368521 0.0521168), wk = 0.0031746 k( 8) = ( 0.0744681 -0.0429942 0.0608029), wk = 0.0031746 k( 9) = ( 0.0851064 -0.0491362 0.0694891), wk = 0.0031746 k( 10) = ( 0.0957447 -0.0552782 0.0781752), wk = 0.0031746 k( 11) = ( 0.1063830 -0.0614202 0.0868613), wk = 0.0031746 k( 12) = ( 0.1170213 -0.0675623 0.0955475), wk = 0.0031746 k( 13) = ( 0.1276596 -0.0737043 0.1042336), wk = 0.0031746 k( 14) = ( 0.1382979 -0.0798463 0.1129197), wk = 0.0031746 k( 15) = ( 0.1489362 -0.0859883 0.1216059), wk = 0.0031746 k( 16) = ( 0.1595745 -0.0921304 0.1302920), wk = 0.0031746 k( 17) = ( 0.1702128 -0.0982724 0.1389781), wk = 0.0031746 k( 18) = ( 0.1808511 -0.1044144 0.1476643), wk = 0.0031746 k( 19) = ( 0.1914894 -0.1105564 0.1563504), wk = 0.0031746 k( 20) = ( 0.2021277 -0.1166985 0.1650365), wk = 0.0031746 k( 21) = ( 0.2127660 -0.1228405 0.1737227), wk = 0.0031746 k( 22) = ( 0.2234043 -0.1289825 0.1824088), wk = 0.0031746 k( 23) = ( 0.2340425 -0.1351245 0.1910949), wk = 0.0031746 k( 24) = ( 0.2446809 -0.1412666 0.1997811), wk = 0.0031746 k( 25) = ( 0.2553191 -0.1474086 0.2084672), wk = 0.0031746 k( 26) = ( 0.2659574 -0.1535506 0.2171533), wk = 0.0031746 k( 27) = ( 0.2765957 -0.1596926 0.2258395), wk = 0.0031746 k( 28) = ( 0.2872340 -0.1658347 0.2345256), wk = 0.0031746 k( 29) = ( 0.2978723 -0.1719767 0.2432117), wk = 0.0031746 k( 30) = ( 0.3085106 -0.1781187 0.2518979), wk = 0.0031746 k( 31) = ( 0.3191489 -0.1842607 0.2605840), wk = 0.0031746 k( 32) = ( 0.3297872 -0.1904027 0.2692701), wk = 0.0031746 k( 33) = ( 0.3404255 -0.1965448 0.2779563), wk = 0.0031746 k( 34) = ( 0.3510638 -0.2026868 0.2866424), wk = 0.0031746 k( 35) = ( 0.3617021 -0.2088288 0.2953286), wk = 0.0031746 k( 36) = ( 0.3723404 -0.2149708 0.3040147), wk = 0.0031746 k( 37) = ( 0.3829787 -0.2211129 0.3127008), wk = 0.0031746 k( 38) = ( 0.3936170 -0.2272549 0.3213870), wk = 0.0031746 k( 39) = ( 0.4042553 -0.2333969 0.3300731), wk = 0.0031746 k( 40) = ( 0.4148936 -0.2395389 0.3387592), wk = 0.0031746 k( 41) = ( 0.4255319 -0.2456810 0.3474453), wk = 0.0031746 k( 42) = ( 0.4361702 -0.2518230 0.3561315), wk = 0.0031746 k( 43) = ( 0.4468085 -0.2579650 0.3648176), wk = 0.0031746 k( 44) = ( 0.4574468 -0.2641070 0.3735038), wk = 0.0031746 k( 45) = ( 0.4680851 -0.2702491 0.3821899), wk = 0.0031746 k( 46) = ( 0.4787234 -0.2763911 0.3908760), wk = 0.0031746 k( 47) = ( 0.4893617 -0.2825331 0.3995622), wk = 0.0031746 k( 48) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031746 k( 49) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031746 k( 50) = ( 0.5000000 -0.2766470 0.4167535), wk = 0.0031746 k( 51) = ( 0.5000000 -0.2646189 0.4252586), wk = 0.0031746 k( 52) = ( 0.5000000 -0.2525907 0.4337638), wk = 0.0031746 k( 53) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0031746 k( 54) = ( 0.5000000 -0.2285345 0.4507742), wk = 0.0031746 k( 55) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0031746 k( 56) = ( 0.5000000 -0.2044782 0.4677845), wk = 0.0031746 k( 57) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0031746 k( 58) = ( 0.5000000 -0.1804220 0.4847948), wk = 0.0031746 k( 59) = ( 0.5000000 -0.1683938 0.4933000), wk = 0.0031746 k( 60) = ( 0.5000000 -0.1563657 0.5018052), wk = 0.0031746 k( 61) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0031746 k( 62) = ( 0.5000000 -0.1323094 0.5188155), wk = 0.0031746 k( 63) = ( 0.5000000 -0.1202813 0.5273207), wk = 0.0031746 k( 64) = ( 0.5000000 -0.1082532 0.5358259), wk = 0.0031746 k( 65) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0031746 k( 66) = ( 0.5000000 -0.0841969 0.5528362), wk = 0.0031746 k( 67) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0031746 k( 68) = ( 0.5000000 -0.0601406 0.5698466), wk = 0.0031746 k( 69) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0031746 k( 70) = ( 0.5000000 -0.0360844 0.5868569), wk = 0.0031746 k( 71) = ( 0.5000000 -0.0240563 0.5953621), wk = 0.0031746 k( 72) = ( 0.5000000 -0.0120281 0.6038673), wk = 0.0031746 k( 73) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0031746 k( 74) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0031746 k( 75) = ( 0.4926471 0.0127357 0.6123724), wk = 0.0031746 k( 76) = ( 0.4852941 0.0254713 0.6123724), wk = 0.0031746 k( 77) = ( 0.4779412 0.0382070 0.6123724), wk = 0.0031746 k( 78) = ( 0.4705882 0.0509427 0.6123724), wk = 0.0031746 k( 79) = ( 0.4632353 0.0636783 0.6123724), wk = 0.0031746 k( 80) = ( 0.4558823 0.0764140 0.6123724), wk = 0.0031746 k( 81) = ( 0.4485294 0.0891497 0.6123724), wk = 0.0031746 k( 82) = ( 0.4411765 0.1018853 0.6123724), wk = 0.0031746 k( 83) = ( 0.4338235 0.1146210 0.6123724), wk = 0.0031746 k( 84) = ( 0.4264706 0.1273567 0.6123724), wk = 0.0031746 k( 85) = ( 0.4191177 0.1400923 0.6123724), wk = 0.0031746 k( 86) = ( 0.4117647 0.1528280 0.6123724), wk = 0.0031746 k( 87) = ( 0.4044118 0.1655637 0.6123724), wk = 0.0031746 k( 88) = ( 0.3970588 0.1782994 0.6123724), wk = 0.0031746 k( 89) = ( 0.3897059 0.1910350 0.6123724), wk = 0.0031746 k( 90) = ( 0.3823529 0.2037707 0.6123724), wk = 0.0031746 k( 91) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031746 k( 92) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031746 k( 93) = ( 0.3675000 0.2121762 0.6001250), wk = 0.0031746 k( 94) = ( 0.3600000 0.2078461 0.5878775), wk = 0.0031746 k( 95) = ( 0.3525000 0.2035160 0.5756301), wk = 0.0031746 k( 96) = ( 0.3450000 0.1991858 0.5633826), wk = 0.0031746 k( 97) = ( 0.3375000 0.1948557 0.5511352), wk = 0.0031746 k( 98) = ( 0.3300000 0.1905256 0.5388877), wk = 0.0031746 k( 99) = ( 0.3225000 0.1861955 0.5266403), wk = 0.0031746 k( 100) = ( 0.3150000 0.1818653 0.5143928), wk = 0.0031746 k( 101) = ( 0.3075000 0.1775352 0.5021454), wk = 0.0031746 k( 102) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0031746 k( 103) = ( 0.2925000 0.1688750 0.4776505), wk = 0.0031746 k( 104) = ( 0.2850000 0.1645448 0.4654031), wk = 0.0031746 k( 105) = ( 0.2775000 0.1602147 0.4531556), wk = 0.0031746 k( 106) = ( 0.2700000 0.1558846 0.4409082), wk = 0.0031746 k( 107) = ( 0.2625000 0.1515544 0.4286607), wk = 0.0031746 k( 108) = ( 0.2550000 0.1472243 0.4164133), wk = 0.0031746 k( 109) = ( 0.2475000 0.1428942 0.4041658), wk = 0.0031746 k( 110) = ( 0.2400000 0.1385641 0.3919184), wk = 0.0031746 k( 111) = ( 0.2325000 0.1342339 0.3796709), wk = 0.0031746 k( 112) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0031746 k( 113) = ( 0.2175000 0.1255737 0.3551760), wk = 0.0031746 k( 114) = ( 0.2100000 0.1212436 0.3429286), wk = 0.0031746 k( 115) = ( 0.2025000 0.1169134 0.3306811), wk = 0.0031746 k( 116) = ( 0.1950000 0.1125833 0.3184337), wk = 0.0031746 k( 117) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0031746 k( 118) = ( 0.1800000 0.1039230 0.2939388), wk = 0.0031746 k( 119) = ( 0.1725000 0.0995929 0.2816913), wk = 0.0031746 k( 120) = ( 0.1650000 0.0952628 0.2694439), wk = 0.0031746 k( 121) = ( 0.1575000 0.0909327 0.2571964), wk = 0.0031746 k( 122) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0031746 k( 123) = ( 0.1425000 0.0822724 0.2327015), wk = 0.0031746 k( 124) = ( 0.1350000 0.0779423 0.2204541), wk = 0.0031746 k( 125) = ( 0.1275000 0.0736122 0.2082066), wk = 0.0031746 k( 126) = ( 0.1200000 0.0692820 0.1959592), wk = 0.0031746 k( 127) = ( 0.1125000 0.0649519 0.1837117), wk = 0.0031746 k( 128) = ( 0.1050000 0.0606218 0.1714643), wk = 0.0031746 k( 129) = ( 0.0975000 0.0562917 0.1592168), wk = 0.0031746 k( 130) = ( 0.0900000 0.0519615 0.1469694), wk = 0.0031746 k( 131) = ( 0.0825000 0.0476314 0.1347219), wk = 0.0031746 k( 132) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0031746 k( 133) = ( 0.0675000 0.0389711 0.1102270), wk = 0.0031746 k( 134) = ( 0.0600000 0.0346410 0.0979796), wk = 0.0031746 k( 135) = ( 0.0525000 0.0303109 0.0857321), wk = 0.0031746 k( 136) = ( 0.0450000 0.0259808 0.0734847), wk = 0.0031746 k( 137) = ( 0.0375000 0.0216506 0.0612372), wk = 0.0031746 k( 138) = ( 0.0300000 0.0173205 0.0489898), wk = 0.0031746 k( 139) = ( 0.0225000 0.0129904 0.0367423), wk = 0.0031746 k( 140) = ( 0.0150000 0.0086603 0.0244949), wk = 0.0031746 k( 141) = ( 0.0075000 0.0043301 0.0122474), wk = 0.0031746 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 144) = ( 0.0121951 0.0070409 0.0049786), wk = 0.0031746 k( 145) = ( 0.0243902 0.0140817 0.0099573), wk = 0.0031746 k( 146) = ( 0.0365854 0.0211226 0.0149359), wk = 0.0031746 k( 147) = ( 0.0487805 0.0281634 0.0199146), wk = 0.0031746 k( 148) = ( 0.0609756 0.0352043 0.0248932), wk = 0.0031746 k( 149) = ( 0.0731707 0.0422451 0.0298718), wk = 0.0031746 k( 150) = ( 0.0853658 0.0492860 0.0348505), wk = 0.0031746 k( 151) = ( 0.0975610 0.0563269 0.0398291), wk = 0.0031746 k( 152) = ( 0.1097561 0.0633677 0.0448077), wk = 0.0031746 k( 153) = ( 0.1219512 0.0704086 0.0497864), wk = 0.0031746 k( 154) = ( 0.1341463 0.0774494 0.0547650), wk = 0.0031746 k( 155) = ( 0.1463415 0.0844903 0.0597437), wk = 0.0031746 k( 156) = ( 0.1585366 0.0915311 0.0647223), wk = 0.0031746 k( 157) = ( 0.1707317 0.0985720 0.0697009), wk = 0.0031746 k( 158) = ( 0.1829268 0.1056129 0.0746796), wk = 0.0031746 k( 159) = ( 0.1951219 0.1126537 0.0796582), wk = 0.0031746 k( 160) = ( 0.2073171 0.1196946 0.0846368), wk = 0.0031746 k( 161) = ( 0.2195122 0.1267354 0.0896155), wk = 0.0031746 k( 162) = ( 0.2317073 0.1337763 0.0945941), wk = 0.0031746 k( 163) = ( 0.2439024 0.1408171 0.0995728), wk = 0.0031746 k( 164) = ( 0.2560976 0.1478580 0.1045514), wk = 0.0031746 k( 165) = ( 0.2682927 0.1548989 0.1095300), wk = 0.0031746 k( 166) = ( 0.2804878 0.1619397 0.1145087), wk = 0.0031746 k( 167) = ( 0.2926829 0.1689806 0.1194873), wk = 0.0031746 k( 168) = ( 0.3048781 0.1760214 0.1244659), wk = 0.0031746 k( 169) = ( 0.3170732 0.1830623 0.1294446), wk = 0.0031746 k( 170) = ( 0.3292683 0.1901031 0.1344232), wk = 0.0031746 k( 171) = ( 0.3414634 0.1971440 0.1394019), wk = 0.0031746 k( 172) = ( 0.3536585 0.2041849 0.1443805), wk = 0.0031746 k( 173) = ( 0.3658537 0.2112257 0.1493591), wk = 0.0031746 k( 174) = ( 0.3780488 0.2182666 0.1543378), wk = 0.0031746 k( 175) = ( 0.3902439 0.2253074 0.1593164), wk = 0.0031746 k( 176) = ( 0.4024390 0.2323483 0.1642950), wk = 0.0031746 k( 177) = ( 0.4146341 0.2393891 0.1692737), wk = 0.0031746 k( 178) = ( 0.4268293 0.2464300 0.1742523), wk = 0.0031746 k( 179) = ( 0.4390244 0.2534708 0.1792310), wk = 0.0031746 k( 180) = ( 0.4512195 0.2605117 0.1842096), wk = 0.0031746 k( 181) = ( 0.4634146 0.2675526 0.1891882), wk = 0.0031746 k( 182) = ( 0.4756098 0.2745934 0.1941669), wk = 0.0031746 k( 183) = ( 0.4878049 0.2816343 0.1991455), wk = 0.0031746 k( 184) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031746 k( 185) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031746 k( 186) = ( 0.5043103 0.2762322 0.2111629), wk = 0.0031746 k( 187) = ( 0.5086207 0.2637893 0.2182017), wk = 0.0031746 k( 188) = ( 0.5129310 0.2513465 0.2252404), wk = 0.0031746 k( 189) = ( 0.5172414 0.2389036 0.2322792), wk = 0.0031746 k( 190) = ( 0.5215517 0.2264607 0.2393180), wk = 0.0031746 k( 191) = ( 0.5258621 0.2140178 0.2463567), wk = 0.0031746 k( 192) = ( 0.5301724 0.2015749 0.2533955), wk = 0.0031746 k( 193) = ( 0.5344828 0.1891320 0.2604343), wk = 0.0031746 k( 194) = ( 0.5387931 0.1766891 0.2674730), wk = 0.0031746 k( 195) = ( 0.5431035 0.1642462 0.2745118), wk = 0.0031746 k( 196) = ( 0.5474138 0.1518033 0.2815505), wk = 0.0031746 k( 197) = ( 0.5517241 0.1393604 0.2885893), wk = 0.0031746 k( 198) = ( 0.5560345 0.1269175 0.2956281), wk = 0.0031746 k( 199) = ( 0.5603448 0.1144746 0.3026668), wk = 0.0031746 k( 200) = ( 0.5646552 0.1020317 0.3097056), wk = 0.0031746 k( 201) = ( 0.5689655 0.0895888 0.3167444), wk = 0.0031746 k( 202) = ( 0.5732759 0.0771459 0.3237831), wk = 0.0031746 k( 203) = ( 0.5775862 0.0647030 0.3308219), wk = 0.0031746 k( 204) = ( 0.5818965 0.0522602 0.3378607), wk = 0.0031746 k( 205) = ( 0.5862069 0.0398173 0.3448994), wk = 0.0031746 k( 206) = ( 0.5905172 0.0273744 0.3519382), wk = 0.0031746 k( 207) = ( 0.5948276 0.0149315 0.3589769), wk = 0.0031746 k( 208) = ( 0.5991379 0.0024886 0.3660157), wk = 0.0031746 k( 209) = ( 0.6034483 -0.0099543 0.3730545), wk = 0.0031746 k( 210) = ( 0.6077586 -0.0223972 0.3800932), wk = 0.0031746 k( 211) = ( 0.6120690 -0.0348401 0.3871320), wk = 0.0031746 k( 212) = ( 0.6163793 -0.0472830 0.3941708), wk = 0.0031746 k( 213) = ( 0.6206897 -0.0597259 0.4012095), wk = 0.0031746 k( 214) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031746 k( 215) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031746 k( 216) = ( 0.6176471 -0.0679236 0.4202556), wk = 0.0031746 k( 217) = ( 0.6102941 -0.0636783 0.4322629), wk = 0.0031746 k( 218) = ( 0.6029412 -0.0594331 0.4442702), wk = 0.0031746 k( 219) = ( 0.5955882 -0.0551879 0.4562775), wk = 0.0031746 k( 220) = ( 0.5882353 -0.0509427 0.4682848), wk = 0.0031746 k( 221) = ( 0.5808823 -0.0466974 0.4802921), wk = 0.0031746 k( 222) = ( 0.5735294 -0.0424522 0.4922994), wk = 0.0031746 k( 223) = ( 0.5661765 -0.0382070 0.5043067), wk = 0.0031746 k( 224) = ( 0.5588235 -0.0339618 0.5163140), wk = 0.0031746 k( 225) = ( 0.5514706 -0.0297166 0.5283213), wk = 0.0031746 k( 226) = ( 0.5441177 -0.0254713 0.5403286), wk = 0.0031746 k( 227) = ( 0.5367647 -0.0212261 0.5523359), wk = 0.0031746 k( 228) = ( 0.5294118 -0.0169809 0.5643432), wk = 0.0031746 k( 229) = ( 0.5220588 -0.0127357 0.5763505), wk = 0.0031746 k( 230) = ( 0.5147059 -0.0084904 0.5883578), wk = 0.0031746 k( 231) = ( 0.5073529 -0.0042452 0.6003651), wk = 0.0031746 k( 232) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0031746 k( 233) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0031746 k( 234) = ( 0.5000000 0.0084904 0.6003651), wk = 0.0031746 k( 235) = ( 0.5000000 0.0169809 0.5883578), wk = 0.0031746 k( 236) = ( 0.5000000 0.0254713 0.5763505), wk = 0.0031746 k( 237) = ( 0.5000000 0.0339618 0.5643432), wk = 0.0031746 k( 238) = ( 0.5000000 0.0424522 0.5523359), wk = 0.0031746 k( 239) = ( 0.5000000 0.0509427 0.5403286), wk = 0.0031746 k( 240) = ( 0.5000000 0.0594331 0.5283213), wk = 0.0031746 k( 241) = ( 0.5000000 0.0679236 0.5163140), wk = 0.0031746 k( 242) = ( 0.5000000 0.0764140 0.5043067), wk = 0.0031746 k( 243) = ( 0.5000000 0.0849044 0.4922994), wk = 0.0031746 k( 244) = ( 0.5000000 0.0933949 0.4802921), wk = 0.0031746 k( 245) = ( 0.5000000 0.1018853 0.4682848), wk = 0.0031746 k( 246) = ( 0.5000000 0.1103758 0.4562775), wk = 0.0031746 k( 247) = ( 0.5000000 0.1188662 0.4442702), wk = 0.0031746 k( 248) = ( 0.5000000 0.1273567 0.4322629), wk = 0.0031746 k( 249) = ( 0.5000000 0.1358471 0.4202556), wk = 0.0031746 k( 250) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0031746 k( 251) = ( 0.5000000 0.1528280 0.3962410), wk = 0.0031746 k( 252) = ( 0.5000000 0.1613185 0.3842337), wk = 0.0031746 k( 253) = ( 0.5000000 0.1698089 0.3722264), wk = 0.0031746 k( 254) = ( 0.5000000 0.1782993 0.3602191), wk = 0.0031746 k( 255) = ( 0.5000000 0.1867898 0.3482118), wk = 0.0031746 k( 256) = ( 0.5000000 0.1952802 0.3362045), wk = 0.0031746 k( 257) = ( 0.5000000 0.2037707 0.3241972), wk = 0.0031746 k( 258) = ( 0.5000000 0.2122611 0.3121899), wk = 0.0031746 k( 259) = ( 0.5000000 0.2207516 0.3001826), wk = 0.0031746 k( 260) = ( 0.5000000 0.2292420 0.2881753), wk = 0.0031746 k( 261) = ( 0.5000000 0.2377325 0.2761680), wk = 0.0031746 k( 262) = ( 0.5000000 0.2462229 0.2641607), wk = 0.0031746 k( 263) = ( 0.5000000 0.2547134 0.2521533), wk = 0.0031746 k( 264) = ( 0.5000000 0.2632038 0.2401460), wk = 0.0031746 k( 265) = ( 0.5000000 0.2716942 0.2281387), wk = 0.0031746 k( 266) = ( 0.5000000 0.2801847 0.2161314), wk = 0.0031746 k( 267) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031746 k( 268) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031746 k( 269) = ( 0.4956897 0.2861866 0.2182017), wk = 0.0031746 k( 270) = ( 0.4913793 0.2836980 0.2322792), wk = 0.0031746 k( 271) = ( 0.4870690 0.2812094 0.2463567), wk = 0.0031746 k( 272) = ( 0.4827586 0.2787208 0.2604343), wk = 0.0031746 k( 273) = ( 0.4784483 0.2762322 0.2745118), wk = 0.0031746 k( 274) = ( 0.4741379 0.2737437 0.2885893), wk = 0.0031746 k( 275) = ( 0.4698276 0.2712551 0.3026668), wk = 0.0031746 k( 276) = ( 0.4655172 0.2687665 0.3167444), wk = 0.0031746 k( 277) = ( 0.4612069 0.2662779 0.3308219), wk = 0.0031746 k( 278) = ( 0.4568966 0.2637893 0.3448994), wk = 0.0031746 k( 279) = ( 0.4525862 0.2613008 0.3589769), wk = 0.0031746 k( 280) = ( 0.4482759 0.2588122 0.3730545), wk = 0.0031746 k( 281) = ( 0.4439655 0.2563236 0.3871320), wk = 0.0031746 k( 282) = ( 0.4396552 0.2538350 0.4012095), wk = 0.0031746 k( 283) = ( 0.4353448 0.2513465 0.4152870), wk = 0.0031746 k( 284) = ( 0.4310345 0.2488579 0.4293646), wk = 0.0031746 k( 285) = ( 0.4267241 0.2463693 0.4434421), wk = 0.0031746 k( 286) = ( 0.4224138 0.2438807 0.4575196), wk = 0.0031746 k( 287) = ( 0.4181034 0.2413921 0.4715972), wk = 0.0031746 k( 288) = ( 0.4137931 0.2389036 0.4856747), wk = 0.0031746 k( 289) = ( 0.4094828 0.2364150 0.4997522), wk = 0.0031746 k( 290) = ( 0.4051724 0.2339264 0.5138297), wk = 0.0031746 k( 291) = ( 0.4008621 0.2314378 0.5279073), wk = 0.0031746 k( 292) = ( 0.3965517 0.2289492 0.5419848), wk = 0.0031746 k( 293) = ( 0.3922414 0.2264607 0.5560623), wk = 0.0031746 k( 294) = ( 0.3879310 0.2239721 0.5701399), wk = 0.0031746 k( 295) = ( 0.3836207 0.2214835 0.5842174), wk = 0.0031746 k( 296) = ( 0.3793103 0.2189949 0.5982949), wk = 0.0031746 k( 297) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031746 k( 298) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031746 k( 299) = ( 0.6176471 -0.0849044 0.4082483), wk = 0.0031746 k( 300) = ( 0.6102941 -0.0976401 0.4082483), wk = 0.0031746 k( 301) = ( 0.6029412 -0.1103758 0.4082483), wk = 0.0031746 k( 302) = ( 0.5955882 -0.1231115 0.4082483), wk = 0.0031746 k( 303) = ( 0.5882353 -0.1358471 0.4082483), wk = 0.0031746 k( 304) = ( 0.5808823 -0.1485828 0.4082483), wk = 0.0031746 k( 305) = ( 0.5735294 -0.1613185 0.4082483), wk = 0.0031746 k( 306) = ( 0.5661765 -0.1740541 0.4082483), wk = 0.0031746 k( 307) = ( 0.5588235 -0.1867898 0.4082483), wk = 0.0031746 k( 308) = ( 0.5514706 -0.1995255 0.4082483), wk = 0.0031746 k( 309) = ( 0.5441177 -0.2122611 0.4082483), wk = 0.0031746 k( 310) = ( 0.5367647 -0.2249968 0.4082483), wk = 0.0031746 k( 311) = ( 0.5294118 -0.2377325 0.4082483), wk = 0.0031746 k( 312) = ( 0.5220588 -0.2504681 0.4082483), wk = 0.0031746 k( 313) = ( 0.5147059 -0.2632038 0.4082483), wk = 0.0031746 k( 314) = ( 0.5073529 -0.2759395 0.4082483), wk = 0.0031746 k( 315) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031746 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 2) = ( 0.0106383 -0.0000000 0.0106383), wk = 0.0031746 k( 3) = ( 0.0212766 -0.0000000 0.0212766), wk = 0.0031746 k( 4) = ( 0.0319149 -0.0000000 0.0319149), wk = 0.0031746 k( 5) = ( 0.0425532 -0.0000000 0.0425532), wk = 0.0031746 k( 6) = ( 0.0531915 0.0000000 0.0531915), wk = 0.0031746 k( 7) = ( 0.0638298 -0.0000000 0.0638298), wk = 0.0031746 k( 8) = ( 0.0744681 -0.0000000 0.0744681), wk = 0.0031746 k( 9) = ( 0.0851064 -0.0000000 0.0851064), wk = 0.0031746 k( 10) = ( 0.0957447 -0.0000000 0.0957447), wk = 0.0031746 k( 11) = ( 0.1063830 0.0000000 0.1063830), wk = 0.0031746 k( 12) = ( 0.1170213 -0.0000000 0.1170213), wk = 0.0031746 k( 13) = ( 0.1276596 -0.0000000 0.1276596), wk = 0.0031746 k( 14) = ( 0.1382979 -0.0000000 0.1382979), wk = 0.0031746 k( 15) = ( 0.1489362 -0.0000000 0.1489362), wk = 0.0031746 k( 16) = ( 0.1595745 -0.0000000 0.1595745), wk = 0.0031746 k( 17) = ( 0.1702128 -0.0000000 0.1702128), wk = 0.0031746 k( 18) = ( 0.1808511 -0.0000000 0.1808511), wk = 0.0031746 k( 19) = ( 0.1914894 -0.0000000 0.1914894), wk = 0.0031746 k( 20) = ( 0.2021277 -0.0000000 0.2021277), wk = 0.0031746 k( 21) = ( 0.2127660 0.0000000 0.2127660), wk = 0.0031746 k( 22) = ( 0.2234043 0.0000000 0.2234043), wk = 0.0031746 k( 23) = ( 0.2340425 -0.0000000 0.2340425), wk = 0.0031746 k( 24) = ( 0.2446809 0.0000000 0.2446808), wk = 0.0031746 k( 25) = ( 0.2553191 -0.0000000 0.2553191), wk = 0.0031746 k( 26) = ( 0.2659574 -0.0000000 0.2659574), wk = 0.0031746 k( 27) = ( 0.2765957 -0.0000000 0.2765957), wk = 0.0031746 k( 28) = ( 0.2872340 -0.0000000 0.2872340), wk = 0.0031746 k( 29) = ( 0.2978723 -0.0000000 0.2978723), wk = 0.0031746 k( 30) = ( 0.3085106 -0.0000000 0.3085106), wk = 0.0031746 k( 31) = ( 0.3191489 -0.0000000 0.3191489), wk = 0.0031746 k( 32) = ( 0.3297872 -0.0000000 0.3297872), wk = 0.0031746 k( 33) = ( 0.3404255 -0.0000000 0.3404255), wk = 0.0031746 k( 34) = ( 0.3510638 -0.0000000 0.3510638), wk = 0.0031746 k( 35) = ( 0.3617021 -0.0000000 0.3617021), wk = 0.0031746 k( 36) = ( 0.3723404 -0.0000000 0.3723404), wk = 0.0031746 k( 37) = ( 0.3829787 -0.0000000 0.3829787), wk = 0.0031746 k( 38) = ( 0.3936170 -0.0000000 0.3936170), wk = 0.0031746 k( 39) = ( 0.4042553 -0.0000000 0.4042553), wk = 0.0031746 k( 40) = ( 0.4148936 -0.0000000 0.4148936), wk = 0.0031746 k( 41) = ( 0.4255319 -0.0000000 0.4255319), wk = 0.0031746 k( 42) = ( 0.4361702 0.0000000 0.4361702), wk = 0.0031746 k( 43) = ( 0.4468085 0.0000000 0.4468085), wk = 0.0031746 k( 44) = ( 0.4574468 0.0000000 0.4574468), wk = 0.0031746 k( 45) = ( 0.4680851 -0.0000000 0.4680851), wk = 0.0031746 k( 46) = ( 0.4787234 0.0000000 0.4787234), wk = 0.0031746 k( 47) = ( 0.4893617 0.0000000 0.4893617), wk = 0.0031746 k( 48) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031746 k( 49) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031746 k( 50) = ( 0.5000000 0.0104167 0.5104167), wk = 0.0031746 k( 51) = ( 0.5000000 0.0208333 0.5208333), wk = 0.0031746 k( 52) = ( 0.5000000 0.0312500 0.5312500), wk = 0.0031746 k( 53) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0031746 k( 54) = ( 0.5000000 0.0520833 0.5520833), wk = 0.0031746 k( 55) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0031746 k( 56) = ( 0.5000000 0.0729167 0.5729167), wk = 0.0031746 k( 57) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0031746 k( 58) = ( 0.5000000 0.0937500 0.5937500), wk = 0.0031746 k( 59) = ( 0.5000000 0.1041667 0.6041667), wk = 0.0031746 k( 60) = ( 0.5000000 0.1145833 0.6145833), wk = 0.0031746 k( 61) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0031746 k( 62) = ( 0.5000000 0.1354167 0.6354167), wk = 0.0031746 k( 63) = ( 0.5000000 0.1458333 0.6458333), wk = 0.0031746 k( 64) = ( 0.5000000 0.1562500 0.6562500), wk = 0.0031746 k( 65) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0031746 k( 66) = ( 0.5000000 0.1770833 0.6770833), wk = 0.0031746 k( 67) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0031746 k( 68) = ( 0.5000000 0.1979167 0.6979167), wk = 0.0031746 k( 69) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0031746 k( 70) = ( 0.5000000 0.2187500 0.7187500), wk = 0.0031746 k( 71) = ( 0.5000000 0.2291667 0.7291667), wk = 0.0031746 k( 72) = ( 0.5000000 0.2395833 0.7395833), wk = 0.0031746 k( 73) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031746 k( 74) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031746 k( 75) = ( 0.4926471 0.2573529 0.7500000), wk = 0.0031746 k( 76) = ( 0.4852941 0.2647059 0.7500000), wk = 0.0031746 k( 77) = ( 0.4779412 0.2720588 0.7500000), wk = 0.0031746 k( 78) = ( 0.4705882 0.2794118 0.7500000), wk = 0.0031746 k( 79) = ( 0.4632353 0.2867647 0.7500000), wk = 0.0031746 k( 80) = ( 0.4558823 0.2941177 0.7500000), wk = 0.0031746 k( 81) = ( 0.4485294 0.3014706 0.7500000), wk = 0.0031746 k( 82) = ( 0.4411765 0.3088235 0.7500000), wk = 0.0031746 k( 83) = ( 0.4338235 0.3161765 0.7500000), wk = 0.0031746 k( 84) = ( 0.4264706 0.3235294 0.7500000), wk = 0.0031746 k( 85) = ( 0.4191177 0.3308823 0.7500000), wk = 0.0031746 k( 86) = ( 0.4117647 0.3382353 0.7500000), wk = 0.0031746 k( 87) = ( 0.4044118 0.3455882 0.7500000), wk = 0.0031746 k( 88) = ( 0.3970588 0.3529412 0.7500000), wk = 0.0031746 k( 89) = ( 0.3897059 0.3602941 0.7500000), wk = 0.0031746 k( 90) = ( 0.3823529 0.3676471 0.7500000), wk = 0.0031746 k( 91) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031746 k( 92) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031746 k( 93) = ( 0.3675000 0.3675000 0.7350000), wk = 0.0031746 k( 94) = ( 0.3600000 0.3600000 0.7200000), wk = 0.0031746 k( 95) = ( 0.3525000 0.3525000 0.7050000), wk = 0.0031746 k( 96) = ( 0.3450000 0.3450000 0.6900000), wk = 0.0031746 k( 97) = ( 0.3375000 0.3375000 0.6750000), wk = 0.0031746 k( 98) = ( 0.3300000 0.3300000 0.6600000), wk = 0.0031746 k( 99) = ( 0.3225000 0.3225000 0.6450000), wk = 0.0031746 k( 100) = ( 0.3150000 0.3150000 0.6300000), wk = 0.0031746 k( 101) = ( 0.3075000 0.3075000 0.6150000), wk = 0.0031746 k( 102) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0031746 k( 103) = ( 0.2925000 0.2925000 0.5850000), wk = 0.0031746 k( 104) = ( 0.2850000 0.2850000 0.5700000), wk = 0.0031746 k( 105) = ( 0.2775000 0.2775000 0.5550000), wk = 0.0031746 k( 106) = ( 0.2700000 0.2700000 0.5400000), wk = 0.0031746 k( 107) = ( 0.2625000 0.2625000 0.5250000), wk = 0.0031746 k( 108) = ( 0.2550000 0.2550000 0.5100000), wk = 0.0031746 k( 109) = ( 0.2475000 0.2475000 0.4950000), wk = 0.0031746 k( 110) = ( 0.2400000 0.2400000 0.4800000), wk = 0.0031746 k( 111) = ( 0.2325000 0.2325000 0.4650000), wk = 0.0031746 k( 112) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0031746 k( 113) = ( 0.2175000 0.2175000 0.4350000), wk = 0.0031746 k( 114) = ( 0.2100000 0.2100000 0.4200000), wk = 0.0031746 k( 115) = ( 0.2025000 0.2025000 0.4050000), wk = 0.0031746 k( 116) = ( 0.1950000 0.1950000 0.3900000), wk = 0.0031746 k( 117) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0031746 k( 118) = ( 0.1800000 0.1800000 0.3600000), wk = 0.0031746 k( 119) = ( 0.1725000 0.1725000 0.3450000), wk = 0.0031746 k( 120) = ( 0.1650000 0.1650000 0.3300000), wk = 0.0031746 k( 121) = ( 0.1575000 0.1575000 0.3150000), wk = 0.0031746 k( 122) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0031746 k( 123) = ( 0.1425000 0.1425000 0.2850000), wk = 0.0031746 k( 124) = ( 0.1350000 0.1350000 0.2700000), wk = 0.0031746 k( 125) = ( 0.1275000 0.1275000 0.2550000), wk = 0.0031746 k( 126) = ( 0.1200000 0.1200000 0.2400000), wk = 0.0031746 k( 127) = ( 0.1125000 0.1125000 0.2250000), wk = 0.0031746 k( 128) = ( 0.1050000 0.1050000 0.2100000), wk = 0.0031746 k( 129) = ( 0.0975000 0.0975000 0.1950000), wk = 0.0031746 k( 130) = ( 0.0900000 0.0900000 0.1800000), wk = 0.0031746 k( 131) = ( 0.0825000 0.0825000 0.1650000), wk = 0.0031746 k( 132) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0031746 k( 133) = ( 0.0675000 0.0675000 0.1350000), wk = 0.0031746 k( 134) = ( 0.0600000 0.0600000 0.1200000), wk = 0.0031746 k( 135) = ( 0.0525000 0.0525000 0.1050000), wk = 0.0031746 k( 136) = ( 0.0450000 0.0450000 0.0900000), wk = 0.0031746 k( 137) = ( 0.0375000 0.0375000 0.0750000), wk = 0.0031746 k( 138) = ( 0.0300000 0.0300000 0.0600000), wk = 0.0031746 k( 139) = ( 0.0225000 0.0225000 0.0450000), wk = 0.0031746 k( 140) = ( 0.0150000 0.0150000 0.0300000), wk = 0.0031746 k( 141) = ( 0.0075000 0.0075000 0.0150000), wk = 0.0031746 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 144) = ( 0.0121951 0.0121951 0.0121951), wk = 0.0031746 k( 145) = ( 0.0243902 0.0243902 0.0243902), wk = 0.0031746 k( 146) = ( 0.0365854 0.0365854 0.0365854), wk = 0.0031746 k( 147) = ( 0.0487805 0.0487805 0.0487805), wk = 0.0031746 k( 148) = ( 0.0609756 0.0609756 0.0609756), wk = 0.0031746 k( 149) = ( 0.0731707 0.0731707 0.0731707), wk = 0.0031746 k( 150) = ( 0.0853658 0.0853658 0.0853658), wk = 0.0031746 k( 151) = ( 0.0975610 0.0975610 0.0975610), wk = 0.0031746 k( 152) = ( 0.1097561 0.1097561 0.1097561), wk = 0.0031746 k( 153) = ( 0.1219512 0.1219512 0.1219512), wk = 0.0031746 k( 154) = ( 0.1341463 0.1341463 0.1341463), wk = 0.0031746 k( 155) = ( 0.1463415 0.1463415 0.1463415), wk = 0.0031746 k( 156) = ( 0.1585366 0.1585366 0.1585366), wk = 0.0031746 k( 157) = ( 0.1707317 0.1707317 0.1707317), wk = 0.0031746 k( 158) = ( 0.1829268 0.1829268 0.1829268), wk = 0.0031746 k( 159) = ( 0.1951219 0.1951219 0.1951219), wk = 0.0031746 k( 160) = ( 0.2073171 0.2073171 0.2073171), wk = 0.0031746 k( 161) = ( 0.2195122 0.2195122 0.2195122), wk = 0.0031746 k( 162) = ( 0.2317073 0.2317073 0.2317073), wk = 0.0031746 k( 163) = ( 0.2439024 0.2439024 0.2439024), wk = 0.0031746 k( 164) = ( 0.2560976 0.2560976 0.2560976), wk = 0.0031746 k( 165) = ( 0.2682927 0.2682927 0.2682927), wk = 0.0031746 k( 166) = ( 0.2804878 0.2804878 0.2804878), wk = 0.0031746 k( 167) = ( 0.2926829 0.2926829 0.2926829), wk = 0.0031746 k( 168) = ( 0.3048781 0.3048781 0.3048781), wk = 0.0031746 k( 169) = ( 0.3170732 0.3170732 0.3170732), wk = 0.0031746 k( 170) = ( 0.3292683 0.3292683 0.3292683), wk = 0.0031746 k( 171) = ( 0.3414634 0.3414634 0.3414634), wk = 0.0031746 k( 172) = ( 0.3536585 0.3536585 0.3536585), wk = 0.0031746 k( 173) = ( 0.3658537 0.3658537 0.3658537), wk = 0.0031746 k( 174) = ( 0.3780488 0.3780488 0.3780488), wk = 0.0031746 k( 175) = ( 0.3902439 0.3902439 0.3902439), wk = 0.0031746 k( 176) = ( 0.4024390 0.4024390 0.4024390), wk = 0.0031746 k( 177) = ( 0.4146341 0.4146341 0.4146341), wk = 0.0031746 k( 178) = ( 0.4268293 0.4268293 0.4268293), wk = 0.0031746 k( 179) = ( 0.4390244 0.4390244 0.4390244), wk = 0.0031746 k( 180) = ( 0.4512195 0.4512195 0.4512195), wk = 0.0031746 k( 181) = ( 0.4634146 0.4634146 0.4634146), wk = 0.0031746 k( 182) = ( 0.4756098 0.4756098 0.4756098), wk = 0.0031746 k( 183) = ( 0.4878049 0.4878049 0.4878049), wk = 0.0031746 k( 184) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031746 k( 185) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031746 k( 186) = ( 0.5043103 0.4913793 0.5043103), wk = 0.0031746 k( 187) = ( 0.5086207 0.4827586 0.5086207), wk = 0.0031746 k( 188) = ( 0.5129310 0.4741379 0.5129310), wk = 0.0031746 k( 189) = ( 0.5172414 0.4655172 0.5172414), wk = 0.0031746 k( 190) = ( 0.5215517 0.4568966 0.5215517), wk = 0.0031746 k( 191) = ( 0.5258621 0.4482759 0.5258621), wk = 0.0031746 k( 192) = ( 0.5301724 0.4396552 0.5301724), wk = 0.0031746 k( 193) = ( 0.5344828 0.4310345 0.5344828), wk = 0.0031746 k( 194) = ( 0.5387931 0.4224138 0.5387931), wk = 0.0031746 k( 195) = ( 0.5431035 0.4137931 0.5431035), wk = 0.0031746 k( 196) = ( 0.5474138 0.4051724 0.5474138), wk = 0.0031746 k( 197) = ( 0.5517241 0.3965517 0.5517241), wk = 0.0031746 k( 198) = ( 0.5560345 0.3879310 0.5560345), wk = 0.0031746 k( 199) = ( 0.5603448 0.3793103 0.5603448), wk = 0.0031746 k( 200) = ( 0.5646552 0.3706897 0.5646552), wk = 0.0031746 k( 201) = ( 0.5689655 0.3620690 0.5689655), wk = 0.0031746 k( 202) = ( 0.5732759 0.3534483 0.5732759), wk = 0.0031746 k( 203) = ( 0.5775862 0.3448276 0.5775862), wk = 0.0031746 k( 204) = ( 0.5818965 0.3362069 0.5818965), wk = 0.0031746 k( 205) = ( 0.5862069 0.3275862 0.5862069), wk = 0.0031746 k( 206) = ( 0.5905172 0.3189655 0.5905172), wk = 0.0031746 k( 207) = ( 0.5948276 0.3103448 0.5948276), wk = 0.0031746 k( 208) = ( 0.5991379 0.3017241 0.5991379), wk = 0.0031746 k( 209) = ( 0.6034483 0.2931034 0.6034483), wk = 0.0031746 k( 210) = ( 0.6077586 0.2844828 0.6077586), wk = 0.0031746 k( 211) = ( 0.6120690 0.2758621 0.6120690), wk = 0.0031746 k( 212) = ( 0.6163793 0.2672414 0.6163793), wk = 0.0031746 k( 213) = ( 0.6206897 0.2586207 0.6206897), wk = 0.0031746 k( 214) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031746 k( 215) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031746 k( 216) = ( 0.6176471 0.2500000 0.6323529), wk = 0.0031746 k( 217) = ( 0.6102941 0.2500000 0.6397059), wk = 0.0031746 k( 218) = ( 0.6029412 0.2500000 0.6470588), wk = 0.0031746 k( 219) = ( 0.5955882 0.2500000 0.6544118), wk = 0.0031746 k( 220) = ( 0.5882353 0.2500000 0.6617647), wk = 0.0031746 k( 221) = ( 0.5808823 0.2500000 0.6691177), wk = 0.0031746 k( 222) = ( 0.5735294 0.2500000 0.6764706), wk = 0.0031746 k( 223) = ( 0.5661765 0.2500000 0.6838235), wk = 0.0031746 k( 224) = ( 0.5588235 0.2500000 0.6911765), wk = 0.0031746 k( 225) = ( 0.5514706 0.2500000 0.6985294), wk = 0.0031746 k( 226) = ( 0.5441177 0.2500000 0.7058823), wk = 0.0031746 k( 227) = ( 0.5367647 0.2500000 0.7132353), wk = 0.0031746 k( 228) = ( 0.5294118 0.2500000 0.7205882), wk = 0.0031746 k( 229) = ( 0.5220588 0.2500000 0.7279412), wk = 0.0031746 k( 230) = ( 0.5147059 0.2500000 0.7352941), wk = 0.0031746 k( 231) = ( 0.5073529 0.2500000 0.7426471), wk = 0.0031746 k( 232) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031746 k( 233) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031746 k( 234) = ( 0.5000000 0.2573529 0.7426471), wk = 0.0031746 k( 235) = ( 0.5000000 0.2647059 0.7352941), wk = 0.0031746 k( 236) = ( 0.5000000 0.2720588 0.7279412), wk = 0.0031746 k( 237) = ( 0.5000000 0.2794118 0.7205882), wk = 0.0031746 k( 238) = ( 0.5000000 0.2867647 0.7132353), wk = 0.0031746 k( 239) = ( 0.5000000 0.2941177 0.7058823), wk = 0.0031746 k( 240) = ( 0.5000000 0.3014706 0.6985294), wk = 0.0031746 k( 241) = ( 0.5000000 0.3088235 0.6911765), wk = 0.0031746 k( 242) = ( 0.5000000 0.3161765 0.6838235), wk = 0.0031746 k( 243) = ( 0.5000000 0.3235294 0.6764706), wk = 0.0031746 k( 244) = ( 0.5000000 0.3308823 0.6691177), wk = 0.0031746 k( 245) = ( 0.5000000 0.3382353 0.6617647), wk = 0.0031746 k( 246) = ( 0.5000000 0.3455882 0.6544118), wk = 0.0031746 k( 247) = ( 0.5000000 0.3529412 0.6470588), wk = 0.0031746 k( 248) = ( 0.5000000 0.3602941 0.6397059), wk = 0.0031746 k( 249) = ( 0.5000000 0.3676471 0.6323529), wk = 0.0031746 k( 250) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0031746 k( 251) = ( 0.5000000 0.3823529 0.6176471), wk = 0.0031746 k( 252) = ( 0.5000000 0.3897059 0.6102941), wk = 0.0031746 k( 253) = ( 0.5000000 0.3970588 0.6029412), wk = 0.0031746 k( 254) = ( 0.5000000 0.4044118 0.5955882), wk = 0.0031746 k( 255) = ( 0.5000000 0.4117647 0.5882353), wk = 0.0031746 k( 256) = ( 0.5000000 0.4191177 0.5808823), wk = 0.0031746 k( 257) = ( 0.5000000 0.4264706 0.5735294), wk = 0.0031746 k( 258) = ( 0.5000000 0.4338235 0.5661765), wk = 0.0031746 k( 259) = ( 0.5000000 0.4411765 0.5588235), wk = 0.0031746 k( 260) = ( 0.5000000 0.4485294 0.5514706), wk = 0.0031746 k( 261) = ( 0.5000000 0.4558823 0.5441177), wk = 0.0031746 k( 262) = ( 0.5000000 0.4632353 0.5367647), wk = 0.0031746 k( 263) = ( 0.5000000 0.4705882 0.5294118), wk = 0.0031746 k( 264) = ( 0.5000000 0.4779412 0.5220588), wk = 0.0031746 k( 265) = ( 0.5000000 0.4852941 0.5147059), wk = 0.0031746 k( 266) = ( 0.5000000 0.4926471 0.5073529), wk = 0.0031746 k( 267) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031746 k( 268) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031746 k( 269) = ( 0.4956897 0.4956897 0.5086207), wk = 0.0031746 k( 270) = ( 0.4913793 0.4913793 0.5172414), wk = 0.0031746 k( 271) = ( 0.4870690 0.4870690 0.5258621), wk = 0.0031746 k( 272) = ( 0.4827586 0.4827586 0.5344828), wk = 0.0031746 k( 273) = ( 0.4784483 0.4784483 0.5431034), wk = 0.0031746 k( 274) = ( 0.4741379 0.4741379 0.5517241), wk = 0.0031746 k( 275) = ( 0.4698276 0.4698276 0.5603448), wk = 0.0031746 k( 276) = ( 0.4655172 0.4655172 0.5689655), wk = 0.0031746 k( 277) = ( 0.4612069 0.4612069 0.5775862), wk = 0.0031746 k( 278) = ( 0.4568966 0.4568966 0.5862069), wk = 0.0031746 k( 279) = ( 0.4525862 0.4525862 0.5948276), wk = 0.0031746 k( 280) = ( 0.4482759 0.4482759 0.6034483), wk = 0.0031746 k( 281) = ( 0.4439655 0.4439655 0.6120690), wk = 0.0031746 k( 282) = ( 0.4396552 0.4396552 0.6206897), wk = 0.0031746 k( 283) = ( 0.4353448 0.4353448 0.6293103), wk = 0.0031746 k( 284) = ( 0.4310345 0.4310345 0.6379310), wk = 0.0031746 k( 285) = ( 0.4267241 0.4267241 0.6465517), wk = 0.0031746 k( 286) = ( 0.4224138 0.4224138 0.6551724), wk = 0.0031746 k( 287) = ( 0.4181034 0.4181034 0.6637931), wk = 0.0031746 k( 288) = ( 0.4137931 0.4137931 0.6724138), wk = 0.0031746 k( 289) = ( 0.4094828 0.4094828 0.6810345), wk = 0.0031746 k( 290) = ( 0.4051724 0.4051724 0.6896552), wk = 0.0031746 k( 291) = ( 0.4008621 0.4008621 0.6982759), wk = 0.0031746 k( 292) = ( 0.3965517 0.3965517 0.7068965), wk = 0.0031746 k( 293) = ( 0.3922414 0.3922414 0.7155172), wk = 0.0031746 k( 294) = ( 0.3879310 0.3879310 0.7241379), wk = 0.0031746 k( 295) = ( 0.3836207 0.3836207 0.7327586), wk = 0.0031746 k( 296) = ( 0.3793103 0.3793103 0.7413793), wk = 0.0031746 k( 297) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031746 k( 298) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031746 k( 299) = ( 0.6176471 0.2352941 0.6176471), wk = 0.0031746 k( 300) = ( 0.6102941 0.2205882 0.6102941), wk = 0.0031746 k( 301) = ( 0.6029412 0.2058823 0.6029412), wk = 0.0031746 k( 302) = ( 0.5955882 0.1911765 0.5955882), wk = 0.0031746 k( 303) = ( 0.5882353 0.1764706 0.5882353), wk = 0.0031746 k( 304) = ( 0.5808823 0.1617647 0.5808823), wk = 0.0031746 k( 305) = ( 0.5735294 0.1470588 0.5735294), wk = 0.0031746 k( 306) = ( 0.5661765 0.1323529 0.5661765), wk = 0.0031746 k( 307) = ( 0.5588235 0.1176471 0.5588235), wk = 0.0031746 k( 308) = ( 0.5514706 0.1029412 0.5514706), wk = 0.0031746 k( 309) = ( 0.5441177 0.0882353 0.5441177), wk = 0.0031746 k( 310) = ( 0.5367647 0.0735294 0.5367647), wk = 0.0031746 k( 311) = ( 0.5294118 0.0588235 0.5294118), wk = 0.0031746 k( 312) = ( 0.5220588 0.0441176 0.5220588), wk = 0.0031746 k( 313) = ( 0.5147059 0.0294118 0.5147059), wk = 0.0031746 k( 314) = ( 0.5073529 0.0147059 0.5073529), wk = 0.0031746 k( 315) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031746 Dense grid: 84499 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 72257 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 522, 32) NL pseudopotentials 0.30 Mb ( 261, 76) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2347) G-vector shells 0.00 Mb ( 540) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.02 Mb ( 522, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.07 Mb ( 76, 2, 32) The potential is recalculated from file : ./Li3Bi.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.9 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.7 secs Computing kpt #: 4 total cpu time spent up to now is 3.0 secs Computing kpt #: 5 total cpu time spent up to now is 3.4 secs Computing kpt #: 6 total cpu time spent up to now is 3.8 secs Computing kpt #: 7 total cpu time spent up to now is 4.2 secs Computing kpt #: 8 total cpu time spent up to now is 4.6 secs Computing kpt #: 9 total cpu time spent up to now is 4.9 secs Computing kpt #: 10 total cpu time spent up to now is 5.4 secs Computing kpt #: 11 total cpu time spent up to now is 5.8 secs Computing kpt #: 12 total cpu time spent up to now is 6.3 secs Computing kpt #: 13 total cpu time spent up to now is 6.7 secs Computing kpt #: 14 total cpu time spent up to now is 7.1 secs Computing kpt #: 15 total cpu time spent up to now is 7.5 secs Computing kpt #: 16 total cpu time spent up to now is 7.9 secs Computing kpt #: 17 total cpu time spent up to now is 8.3 secs Computing kpt #: 18 total cpu time spent up to now is 8.7 secs Computing kpt #: 19 total cpu time spent up to now is 9.0 secs Computing kpt #: 20 total cpu time spent up to now is 9.4 secs Computing kpt #: 21 total cpu time spent up to now is 9.8 secs Computing kpt #: 22 total cpu time spent up to now is 10.1 secs Computing kpt #: 23 total cpu time spent up to now is 10.5 secs Computing kpt #: 24 total cpu time spent up to now is 10.9 secs Computing kpt #: 25 total cpu time spent up to now is 11.3 secs Computing kpt #: 26 total cpu time spent up to now is 11.6 secs Computing kpt #: 27 total cpu time spent up to now is 12.0 secs Computing kpt #: 28 total cpu time spent up to now is 12.5 secs Computing kpt #: 29 total cpu time spent up to now is 12.9 secs Computing kpt #: 30 total cpu time spent up to now is 13.4 secs Computing kpt #: 31 total cpu time spent up to now is 13.8 secs Computing kpt #: 32 total cpu time spent up to now is 14.3 secs Computing kpt #: 33 total cpu time spent up to now is 14.7 secs Computing kpt #: 34 total cpu time spent up to now is 15.2 secs Computing kpt #: 35 total cpu time spent up to now is 15.6 secs Computing kpt #: 36 total cpu time spent up to now is 16.1 secs Computing kpt #: 37 total cpu time spent up to now is 16.6 secs Computing kpt #: 38 total cpu time spent up to now is 17.1 secs Computing kpt #: 39 total cpu time spent up to now is 17.7 secs Computing kpt #: 40 total cpu time spent up to now is 18.1 secs Computing kpt #: 41 total cpu time spent up to now is 18.5 secs Computing kpt #: 42 total cpu time spent up to now is 18.9 secs Computing kpt #: 43 total cpu time spent up to now is 19.2 secs Computing kpt #: 44 total cpu time spent up to now is 19.6 secs Computing kpt #: 45 total cpu time spent up to now is 19.9 secs Computing kpt #: 46 total cpu time spent up to now is 20.3 secs Computing kpt #: 47 total cpu time spent up to now is 20.6 secs Computing kpt #: 48 total cpu time spent up to now is 21.0 secs Computing kpt #: 49 total cpu time spent up to now is 21.3 secs Computing kpt #: 50 total cpu time spent up to now is 21.6 secs Computing kpt #: 51 total cpu time spent up to now is 22.0 secs Computing kpt #: 52 total cpu time spent up to now is 22.3 secs Computing kpt #: 53 total cpu time spent up to now is 22.7 secs Computing kpt #: 54 total cpu time spent up to now is 23.0 secs Computing kpt #: 55 total cpu time spent up to now is 23.4 secs Computing kpt #: 56 total cpu time spent up to now is 23.8 secs Computing kpt #: 57 total cpu time spent up to now is 24.2 secs Computing kpt #: 58 total cpu time spent up to now is 24.5 secs Computing kpt #: 59 total cpu time spent up to now is 24.9 secs Computing kpt #: 60 total cpu time spent up to now is 25.4 secs Computing kpt #: 61 total cpu time spent up to now is 25.8 secs Computing kpt #: 62 total cpu time spent up to now is 26.3 secs Computing kpt #: 63 total cpu time spent up to now is 26.7 secs Computing kpt #: 64 total cpu time spent up to now is 27.1 secs Computing kpt #: 65 total cpu time spent up to now is 27.5 secs Computing kpt #: 66 total cpu time spent up to now is 27.9 secs Computing kpt #: 67 total cpu time spent up to now is 28.2 secs Computing kpt #: 68 total cpu time spent up to now is 28.6 secs Computing kpt #: 69 total cpu time spent up to now is 29.0 secs Computing kpt #: 70 total cpu time spent up to now is 29.3 secs Computing kpt #: 71 total cpu time spent up to now is 29.7 secs Computing kpt #: 72 total cpu time spent up to now is 30.0 secs Computing kpt #: 73 total cpu time spent up to now is 30.4 secs Computing kpt #: 74 total cpu time spent up to now is 30.7 secs Computing kpt #: 75 total cpu time spent up to now is 31.1 secs Computing kpt #: 76 total cpu time spent up to now is 31.4 secs Computing kpt #: 77 total cpu time spent up to now is 31.8 secs Computing kpt #: 78 total cpu time spent up to now is 32.2 secs Computing kpt #: 79 total cpu time spent up to now is 32.5 secs Computing kpt #: 80 total cpu time spent up to now is 32.9 secs Computing kpt #: 81 total cpu time spent up to now is 33.3 secs Computing kpt #: 82 total cpu time spent up to now is 33.8 secs Computing kpt #: 83 total cpu time spent up to now is 34.2 secs Computing kpt #: 84 total cpu time spent up to now is 34.6 secs Computing kpt #: 85 total cpu time spent up to now is 35.0 secs Computing kpt #: 86 total cpu time spent up to now is 35.4 secs Computing kpt #: 87 total cpu time spent up to now is 35.8 secs Computing kpt #: 88 total cpu time spent up to now is 36.2 secs Computing kpt #: 89 total cpu time spent up to now is 36.5 secs Computing kpt #: 90 total cpu time spent up to now is 36.9 secs Computing kpt #: 91 total cpu time spent up to now is 37.3 secs Computing kpt #: 92 total cpu time spent up to now is 37.6 secs Computing kpt #: 93 total cpu time spent up to now is 38.0 secs Computing kpt #: 94 total cpu time spent up to now is 38.4 secs Computing kpt #: 95 total cpu time spent up to now is 38.7 secs Computing kpt #: 96 total cpu time spent up to now is 39.1 secs Computing kpt #: 97 total cpu time spent up to now is 39.5 secs Computing kpt #: 98 total cpu time spent up to now is 39.9 secs Computing kpt #: 99 total cpu time spent up to now is 40.4 secs Computing kpt #: 100 total cpu time spent up to now is 40.8 secs Computing kpt #: 101 total cpu time spent up to now is 41.2 secs Computing kpt #: 102 total cpu time spent up to now is 41.6 secs Computing kpt #: 103 total cpu time spent up to now is 42.1 secs Computing kpt #: 104 total cpu time spent up to now is 42.6 secs Computing kpt #: 105 total cpu time spent up to now is 43.0 secs Computing kpt #: 106 total cpu time spent up to now is 43.4 secs Computing kpt #: 107 total cpu time spent up to now is 43.8 secs Computing kpt #: 108 total cpu time spent up to now is 44.2 secs Computing kpt #: 109 total cpu time spent up to now is 44.6 secs Computing kpt #: 110 total cpu time spent up to now is 45.0 secs Computing kpt #: 111 total cpu time spent up to now is 45.4 secs Computing kpt #: 112 total cpu time spent up to now is 45.8 secs Computing kpt #: 113 total cpu time spent up to now is 46.2 secs Computing kpt #: 114 total cpu time spent up to now is 46.6 secs Computing kpt #: 115 total cpu time spent up to now is 47.0 secs Computing kpt #: 116 total cpu time spent up to now is 47.4 secs Computing kpt #: 117 total cpu time spent up to now is 47.8 secs Computing kpt #: 118 total cpu time spent up to now is 48.3 secs Computing kpt #: 119 total cpu time spent up to now is 48.7 secs Computing kpt #: 120 total cpu time spent up to now is 49.1 secs Computing kpt #: 121 total cpu time spent up to now is 49.5 secs Computing kpt #: 122 total cpu time spent up to now is 49.9 secs Computing kpt #: 123 total cpu time spent up to now is 50.3 secs Computing kpt #: 124 total cpu time spent up to now is 50.8 secs Computing kpt #: 125 total cpu time spent up to now is 51.2 secs Computing kpt #: 126 total cpu time spent up to now is 51.6 secs Computing kpt #: 127 total cpu time spent up to now is 52.0 secs Computing kpt #: 128 total cpu time spent up to now is 52.5 secs Computing kpt #: 129 total cpu time spent up to now is 52.9 secs Computing kpt #: 130 total cpu time spent up to now is 53.3 secs Computing kpt #: 131 total cpu time spent up to now is 53.7 secs Computing kpt #: 132 total cpu time spent up to now is 54.1 secs Computing kpt #: 133 total cpu time spent up to now is 54.5 secs Computing kpt #: 134 total cpu time spent up to now is 54.9 secs Computing kpt #: 135 total cpu time spent up to now is 55.3 secs Computing kpt #: 136 total cpu time spent up to now is 55.6 secs Computing kpt #: 137 total cpu time spent up to now is 56.0 secs Computing kpt #: 138 total cpu time spent up to now is 56.4 secs Computing kpt #: 139 total cpu time spent up to now is 56.8 secs Computing kpt #: 140 total cpu time spent up to now is 57.1 secs Computing kpt #: 141 total cpu time spent up to now is 57.5 secs Computing kpt #: 142 total cpu time spent up to now is 57.9 secs Computing kpt #: 143 total cpu time spent up to now is 58.2 secs Computing kpt #: 144 total cpu time spent up to now is 58.6 secs Computing kpt #: 145 total cpu time spent up to now is 59.0 secs Computing kpt #: 146 total cpu time spent up to now is 59.4 secs Computing kpt #: 147 total cpu time spent up to now is 59.7 secs Computing kpt #: 148 total cpu time spent up to now is 60.1 secs Computing kpt #: 149 total cpu time spent up to now is 60.5 secs Computing kpt #: 150 total cpu time spent up to now is 60.9 secs Computing kpt #: 151 total cpu time spent up to now is 61.3 secs Computing kpt #: 152 total cpu time spent up to now is 61.7 secs Computing kpt #: 153 total cpu time spent up to now is 62.0 secs Computing kpt #: 154 total cpu time spent up to now is 62.4 secs Computing kpt #: 155 total cpu time spent up to now is 62.8 secs Computing kpt #: 156 total cpu time spent up to now is 63.2 secs Computing kpt #: 157 total cpu time spent up to now is 63.7 secs Computing kpt #: 158 total cpu time spent up to now is 64.1 secs Computing kpt #: 159 total cpu time spent up to now is 64.6 secs Computing kpt #: 160 total cpu time spent up to now is 65.1 secs Computing kpt #: 161 total cpu time spent up to now is 65.6 secs Computing kpt #: 162 total cpu time spent up to now is 66.0 secs Computing kpt #: 163 total cpu time spent up to now is 66.4 secs Computing kpt #: 164 total cpu time spent up to now is 66.8 secs Computing kpt #: 165 total cpu time spent up to now is 67.2 secs Computing kpt #: 166 total cpu time spent up to now is 67.6 secs Computing kpt #: 167 total cpu time spent up to now is 68.0 secs Computing kpt #: 168 total cpu time spent up to now is 68.4 secs Computing kpt #: 169 total cpu time spent up to now is 68.7 secs Computing kpt #: 170 total cpu time spent up to now is 69.1 secs Computing kpt #: 171 total cpu time spent up to now is 69.5 secs Computing kpt #: 172 total cpu time spent up to now is 69.9 secs Computing kpt #: 173 total cpu time spent up to now is 70.2 secs Computing kpt #: 174 total cpu time spent up to now is 70.6 secs Computing kpt #: 175 total cpu time spent up to now is 71.0 secs Computing kpt #: 176 total cpu time spent up to now is 71.3 secs Computing kpt #: 177 total cpu time spent up to now is 71.6 secs Computing kpt #: 178 total cpu time spent up to now is 72.0 secs Computing kpt #: 179 total cpu time spent up to now is 72.3 secs Computing kpt #: 180 total cpu time spent up to now is 72.6 secs Computing kpt #: 181 total cpu time spent up to now is 73.0 secs Computing kpt #: 182 total cpu time spent up to now is 73.3 secs Computing kpt #: 183 total cpu time spent up to now is 73.6 secs Computing kpt #: 184 total cpu time spent up to now is 74.0 secs Computing kpt #: 185 total cpu time spent up to now is 74.3 secs Computing kpt #: 186 total cpu time spent up to now is 74.6 secs Computing kpt #: 187 total cpu time spent up to now is 75.0 secs Computing kpt #: 188 total cpu time spent up to now is 75.3 secs Computing kpt #: 189 total cpu time spent up to now is 75.6 secs Computing kpt #: 190 total cpu time spent up to now is 76.0 secs Computing kpt #: 191 total cpu time spent up to now is 76.3 secs Computing kpt #: 192 total cpu time spent up to now is 76.7 secs Computing kpt #: 193 total cpu time spent up to now is 77.0 secs Computing kpt #: 194 total cpu time spent up to now is 77.4 secs Computing kpt #: 195 total cpu time spent up to now is 77.8 secs Computing kpt #: 196 total cpu time spent up to now is 78.2 secs Computing kpt #: 197 total cpu time spent up to now is 78.5 secs Computing kpt #: 198 total cpu time spent up to now is 78.9 secs Computing kpt #: 199 total cpu time spent up to now is 79.3 secs Computing kpt #: 200 total cpu time spent up to now is 79.8 secs Computing kpt #: 201 total cpu time spent up to now is 80.1 secs Computing kpt #: 202 total cpu time spent up to now is 80.5 secs Computing kpt #: 203 total cpu time spent up to now is 80.9 secs Computing kpt #: 204 total cpu time spent up to now is 81.3 secs Computing kpt #: 205 total cpu time spent up to now is 81.7 secs Computing kpt #: 206 total cpu time spent up to now is 82.1 secs Computing kpt #: 207 total cpu time spent up to now is 82.5 secs Computing kpt #: 208 total cpu time spent up to now is 82.8 secs Computing kpt #: 209 total cpu time spent up to now is 83.2 secs Computing kpt #: 210 total cpu time spent up to now is 83.6 secs Computing kpt #: 211 total cpu time spent up to now is 84.0 secs Computing kpt #: 212 total cpu time spent up to now is 84.3 secs Computing kpt #: 213 total cpu time spent up to now is 84.7 secs Computing kpt #: 214 total cpu time spent up to now is 85.1 secs Computing kpt #: 215 total cpu time spent up to now is 85.4 secs Computing kpt #: 216 total cpu time spent up to now is 85.8 secs Computing kpt #: 217 total cpu time spent up to now is 86.2 secs Computing kpt #: 218 total cpu time spent up to now is 86.6 secs Computing kpt #: 219 total cpu time spent up to now is 87.0 secs Computing kpt #: 220 total cpu time spent up to now is 87.4 secs Computing kpt #: 221 total cpu time spent up to now is 87.8 secs Computing kpt #: 222 total cpu time spent up to now is 88.2 secs Computing kpt #: 223 total cpu time spent up to now is 88.6 secs Computing kpt #: 224 total cpu time spent up to now is 88.9 secs Computing kpt #: 225 total cpu time spent up to now is 89.3 secs Computing kpt #: 226 total cpu time spent up to now is 89.7 secs Computing kpt #: 227 total cpu time spent up to now is 90.1 secs Computing kpt #: 228 total cpu time spent up to now is 90.4 secs Computing kpt #: 229 total cpu time spent up to now is 90.8 secs Computing kpt #: 230 total cpu time spent up to now is 91.1 secs Computing kpt #: 231 total cpu time spent up to now is 91.5 secs Computing kpt #: 232 total cpu time spent up to now is 91.8 secs Computing kpt #: 233 total cpu time spent up to now is 92.2 secs Computing kpt #: 234 total cpu time spent up to now is 92.5 secs Computing kpt #: 235 total cpu time spent up to now is 92.9 secs Computing kpt #: 236 total cpu time spent up to now is 93.2 secs Computing kpt #: 237 total cpu time spent up to now is 93.6 secs Computing kpt #: 238 total cpu time spent up to now is 94.0 secs Computing kpt #: 239 total cpu time spent up to now is 94.4 secs Computing kpt #: 240 total cpu time spent up to now is 94.7 secs Computing kpt #: 241 total cpu time spent up to now is 95.1 secs Computing kpt #: 242 total cpu time spent up to now is 95.5 secs Computing kpt #: 243 total cpu time spent up to now is 95.9 secs Computing kpt #: 244 total cpu time spent up to now is 96.3 secs Computing kpt #: 245 total cpu time spent up to now is 96.7 secs Computing kpt #: 246 total cpu time spent up to now is 97.2 secs Computing kpt #: 247 total cpu time spent up to now is 97.6 secs Computing kpt #: 248 total cpu time spent up to now is 98.0 secs Computing kpt #: 249 total cpu time spent up to now is 98.4 secs Computing kpt #: 250 total cpu time spent up to now is 98.8 secs Computing kpt #: 251 total cpu time spent up to now is 99.2 secs Computing kpt #: 252 total cpu time spent up to now is 99.6 secs Computing kpt #: 253 total cpu time spent up to now is 100.0 secs Computing kpt #: 254 total cpu time spent up to now is 100.4 secs Computing kpt #: 255 total cpu time spent up to now is 100.7 secs Computing kpt #: 256 total cpu time spent up to now is 101.1 secs Computing kpt #: 257 total cpu time spent up to now is 101.5 secs Computing kpt #: 258 total cpu time spent up to now is 101.8 secs Computing kpt #: 259 total cpu time spent up to now is 102.2 secs Computing kpt #: 260 total cpu time spent up to now is 102.5 secs Computing kpt #: 261 total cpu time spent up to now is 102.9 secs Computing kpt #: 262 total cpu time spent up to now is 103.2 secs Computing kpt #: 263 total cpu time spent up to now is 103.6 secs Computing kpt #: 264 total cpu time spent up to now is 103.9 secs Computing kpt #: 265 total cpu time spent up to now is 104.2 secs Computing kpt #: 266 total cpu time spent up to now is 104.6 secs Computing kpt #: 267 total cpu time spent up to now is 104.9 secs Computing kpt #: 268 total cpu time spent up to now is 105.2 secs Computing kpt #: 269 total cpu time spent up to now is 105.6 secs Computing kpt #: 270 total cpu time spent up to now is 105.9 secs Computing kpt #: 271 total cpu time spent up to now is 106.2 secs Computing kpt #: 272 total cpu time spent up to now is 106.6 secs Computing kpt #: 273 total cpu time spent up to now is 106.9 secs Computing kpt #: 274 total cpu time spent up to now is 107.3 secs Computing kpt #: 275 total cpu time spent up to now is 107.6 secs Computing kpt #: 276 total cpu time spent up to now is 108.0 secs Computing kpt #: 277 total cpu time spent up to now is 108.3 secs Computing kpt #: 278 total cpu time spent up to now is 108.7 secs Computing kpt #: 279 total cpu time spent up to now is 109.1 secs Computing kpt #: 280 total cpu time spent up to now is 109.5 secs Computing kpt #: 281 total cpu time spent up to now is 109.9 secs Computing kpt #: 282 total cpu time spent up to now is 110.3 secs Computing kpt #: 283 total cpu time spent up to now is 110.7 secs Computing kpt #: 284 total cpu time spent up to now is 111.1 secs Computing kpt #: 285 total cpu time spent up to now is 111.5 secs Computing kpt #: 286 total cpu time spent up to now is 111.9 secs Computing kpt #: 287 total cpu time spent up to now is 112.3 secs Computing kpt #: 288 total cpu time spent up to now is 112.7 secs Computing kpt #: 289 total cpu time spent up to now is 113.1 secs Computing kpt #: 290 total cpu time spent up to now is 113.4 secs Computing kpt #: 291 total cpu time spent up to now is 113.8 secs Computing kpt #: 292 total cpu time spent up to now is 114.2 secs Computing kpt #: 293 total cpu time spent up to now is 114.6 secs Computing kpt #: 294 total cpu time spent up to now is 114.9 secs Computing kpt #: 295 total cpu time spent up to now is 115.3 secs Computing kpt #: 296 total cpu time spent up to now is 115.7 secs Computing kpt #: 297 total cpu time spent up to now is 116.0 secs Computing kpt #: 298 total cpu time spent up to now is 116.4 secs Computing kpt #: 299 total cpu time spent up to now is 116.8 secs Computing kpt #: 300 total cpu time spent up to now is 117.1 secs Computing kpt #: 301 total cpu time spent up to now is 117.5 secs Computing kpt #: 302 total cpu time spent up to now is 117.9 secs Computing kpt #: 303 total cpu time spent up to now is 118.2 secs Computing kpt #: 304 total cpu time spent up to now is 118.6 secs Computing kpt #: 305 total cpu time spent up to now is 119.0 secs Computing kpt #: 306 total cpu time spent up to now is 119.3 secs Computing kpt #: 307 total cpu time spent up to now is 119.7 secs Computing kpt #: 308 total cpu time spent up to now is 120.0 secs Computing kpt #: 309 total cpu time spent up to now is 120.4 secs Computing kpt #: 310 total cpu time spent up to now is 120.7 secs Computing kpt #: 311 total cpu time spent up to now is 121.1 secs Computing kpt #: 312 total cpu time spent up to now is 121.4 secs Computing kpt #: 313 total cpu time spent up to now is 121.7 secs Computing kpt #: 314 total cpu time spent up to now is 122.1 secs Computing kpt #: 315 total cpu time spent up to now is 122.4 secs ethr = 4.17E-08, avg # of iterations = 16.9 total cpu time spent up to now is 122.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 9185 PWs) bands (ev): -41.2143 -41.2143 -40.5014 -40.5014 -40.4953 -40.4953 -17.4599 -17.4599 -17.4599 -17.4599 -14.4949 -14.4949 -14.4802 -14.4802 -14.4802 -14.4802 -4.6536 -4.6536 4.4849 4.4849 6.4832 6.4832 6.4832 6.4832 6.8861 6.8861 8.8210 8.8210 8.8210 8.8210 8.8975 8.8975 k = 0.0106-0.0061 0.0087 ( 9185 PWs) bands (ev): -41.2143 -41.2143 -40.5014 -40.5014 -40.4953 -40.4953 -17.4599 -17.4599 -17.4599 -17.4599 -14.4949 -14.4949 -14.4802 -14.4802 -14.4802 -14.4802 -4.6530 -4.6530 4.4811 4.4811 6.4544 6.4544 6.4763 6.4763 6.9162 6.9162 8.8237 8.8237 8.8262 8.8262 8.9035 8.9035 k = 0.0213-0.0123 0.0174 ( 9169 PWs) bands (ev): -41.2143 -41.2143 -40.5014 -40.5014 -40.4953 -40.4953 -17.4599 -17.4599 -17.4599 -17.4599 -14.4949 -14.4949 -14.4802 -14.4802 -14.4802 -14.4802 -4.6512 -4.6512 4.4697 4.4697 6.3845 6.3845 6.4558 6.4558 6.9895 6.9895 8.8295 8.8295 8.8417 8.8417 8.9232 8.9232 k = 0.0319-0.0184 0.0261 ( 9129 PWs) bands (ev): -41.2143 -41.2143 -40.5013 -40.5013 -40.4953 -40.4953 -17.4599 -17.4599 -17.4598 -17.4598 -14.4948 -14.4948 -14.4802 -14.4802 -14.4802 -14.4802 -4.6482 -4.6482 4.4510 4.4510 6.2960 6.2960 6.4227 6.4227 7.0837 7.0837 8.8346 8.8346 8.8671 8.8671 8.9595 8.9595 k = 0.0426-0.0246 0.0347 ( 9117 PWs) bands (ev): -41.2143 -41.2143 -40.5013 -40.5013 -40.4953 -40.4953 -17.4598 -17.4598 -17.4598 -17.4598 -14.4947 -14.4947 -14.4802 -14.4802 -14.4802 -14.4802 -4.6441 -4.6441 4.4253 4.4253 6.1998 6.1998 6.3783 6.3783 7.1878 7.1878 8.8378 8.8378 8.9021 8.9021 9.0121 9.0121 k = 0.0532-0.0307 0.0434 ( 9109 PWs) bands (ev): -41.2143 -41.2143 -40.5013 -40.5013 -40.4953 -40.4953 -17.4598 -17.4598 -17.4598 -17.4598 -14.4947 -14.4947 -14.4802 -14.4802 -14.4801 -14.4801 -4.6387 -4.6387 4.3929 4.3929 6.1002 6.1002 6.3242 6.3242 7.2974 7.2974 8.8394 8.8394 8.9460 8.9460 9.0789 9.0789 k = 0.0638-0.0369 0.0521 ( 9085 PWs) bands (ev): -41.2143 -41.2143 -40.5013 -40.5013 -40.4953 -40.4953 -17.4598 -17.4598 -17.4597 -17.4597 -14.4946 -14.4946 -14.4801 -14.4801 -14.4801 -14.4801 -4.6322 -4.6322 4.3545 4.3545 5.9994 5.9994 6.2621 6.2621 7.4101 7.4101 8.8400 8.8400 8.9979 8.9979 9.1573 9.1573 k = 0.0745-0.0430 0.0608 ( 9069 PWs) bands (ev): -41.2143 -41.2143 -40.5013 -40.5013 -40.4953 -40.4953 -17.4597 -17.4597 -17.4597 -17.4597 -14.4945 -14.4945 -14.4801 -14.4801 -14.4800 -14.4800 -4.6245 -4.6245 4.3106 4.3106 5.8983 5.8983 6.1936 6.1936 7.5245 7.5245 8.8400 8.8400 9.0572 9.0572 9.2450 9.2450 k = 0.0851-0.0491 0.0695 ( 9065 PWs) bands (ev): -41.2142 -41.2142 -40.5012 -40.5012 -40.4953 -40.4953 -17.4597 -17.4597 -17.4596 -17.4596 -14.4943 -14.4943 -14.4801 -14.4801 -14.4799 -14.4799 -4.6157 -4.6157 4.2617 4.2617 5.7974 5.7974 6.1200 6.1200 7.6397 7.6397 8.8396 8.8396 9.1229 9.1229 9.3400 9.3400 k = 0.0957-0.0553 0.0782 ( 9073 PWs) bands (ev): -41.2142 -41.2142 -40.5012 -40.5012 -40.4954 -40.4954 -17.4596 -17.4596 -17.4596 -17.4596 -14.4942 -14.4942 -14.4801 -14.4801 -14.4798 -14.4798 -4.6057 -4.6057 4.2085 4.2085 5.6973 5.6973 6.0426 6.0426 7.7542 7.7542 8.8389 8.8389 9.1943 9.1943 9.4403 9.4403 k = 0.1064-0.0614 0.0869 ( 9073 PWs) bands (ev): -41.2142 -41.2142 -40.5012 -40.5012 -40.4954 -40.4954 -17.4596 -17.4596 -17.4595 -17.4595 -14.4941 -14.4941 -14.4800 -14.4800 -14.4797 -14.4797 -4.5947 -4.5947 4.1515 4.1515 5.5980 5.5980 5.9626 5.9626 7.8664 7.8664 8.8379 8.8379 9.2704 9.2704 9.4785 9.4785 k = 0.1170-0.0676 0.0955 ( 9065 PWs) bands (ev): -41.2142 -41.2142 -40.5011 -40.5011 -40.4955 -40.4955 -17.4595 -17.4595 -17.4595 -17.4595 -14.4939 -14.4939 -14.4800 -14.4800 -14.4796 -14.4796 -4.5827 -4.5827 4.0913 4.0913 5.4998 5.4998 5.8807 5.8807 7.9737 7.9737 8.8368 8.8368 9.3422 9.3422 9.3640 9.3640 k = 0.1277-0.0737 0.1042 ( 9073 PWs) bands (ev): -41.2142 -41.2142 -40.5011 -40.5011 -40.4955 -40.4955 -17.4595 -17.4595 -17.4594 -17.4594 -14.4937 -14.4937 -14.4799 -14.4799 -14.4795 -14.4795 -4.5696 -4.5696 4.0283 4.0283 5.4029 5.4029 5.7978 5.7978 8.0717 8.0717 8.8355 8.8355 9.2421 9.2421 9.4364 9.4364 k = 0.1383-0.0798 0.1129 ( 9069 PWs) bands (ev): -41.2142 -41.2142 -40.5010 -40.5010 -40.4956 -40.4956 -17.4594 -17.4594 -17.4593 -17.4593 -14.4935 -14.4935 -14.4799 -14.4799 -14.4794 -14.4794 -4.5555 -4.5555 3.9631 3.9631 5.3074 5.3074 5.7144 5.7144 8.1532 8.1532 8.8341 8.8341 9.1494 9.1494 9.5237 9.5237 k = 0.1489-0.0860 0.1216 ( 9073 PWs) bands (ev): -41.2142 -41.2142 -40.5010 -40.5010 -40.4956 -40.4956 -17.4594 -17.4594 -17.4592 -17.4592 -14.4934 -14.4934 -14.4799 -14.4799 -14.4793 -14.4793 -4.5405 -4.5405 3.8959 3.8959 5.2135 5.2135 5.6311 5.6311 8.2075 8.2075 8.8326 8.8326 9.0868 9.0868 9.6143 9.6143 k = 0.1596-0.0921 0.1303 ( 9057 PWs) bands (ev): -41.2142 -41.2142 -40.5009 -40.5009 -40.4957 -40.4957 -17.4593 -17.4593 -17.4592 -17.4592 -14.4932 -14.4932 -14.4798 -14.4798 -14.4792 -14.4792 -4.5246 -4.5246 3.8273 3.8273 5.1211 5.1211 5.5483 5.5483 8.2230 8.2230 8.8310 8.8310 9.0661 9.0661 9.7079 9.7079 k = 0.1702-0.0983 0.1390 ( 9061 PWs) bands (ev): -41.2142 -41.2142 -40.5009 -40.5009 -40.4957 -40.4957 -17.4592 -17.4592 -17.4591 -17.4591 -14.4929 -14.4929 -14.4797 -14.4797 -14.4790 -14.4790 -4.5079 -4.5079 3.7576 3.7576 5.0305 5.0305 5.4663 5.4663 8.1957 8.1957 8.8293 8.8293 9.0913 9.0913 9.8048 9.8048 k = 0.1809-0.1044 0.1477 ( 9069 PWs) bands (ev): -41.2142 -41.2142 -40.5008 -40.5008 -40.4958 -40.4958 -17.4591 -17.4591 -17.4590 -17.4590 -14.4927 -14.4927 -14.4797 -14.4797 -14.4789 -14.4789 -4.4903 -4.4903 3.6871 3.6871 4.9418 4.9418 5.3856 5.3856 8.1337 8.1337 8.8275 8.8275 9.1542 9.1542 9.9051 9.9051 k = 0.1915-0.1106 0.1564 ( 9077 PWs) bands (ev): -41.2142 -41.2142 -40.5008 -40.5008 -40.4959 -40.4959 -17.4591 -17.4591 -17.4589 -17.4589 -14.4925 -14.4925 -14.4796 -14.4796 -14.4788 -14.4788 -4.4720 -4.4720 3.6161 3.6161 4.8550 4.8550 5.3062 5.3062 8.0497 8.0497 8.8257 8.8257 9.2420 9.2420 10.0093 10.0093 k = 0.2021-0.1167 0.1650 ( 9077 PWs) bands (ev): -41.2142 -41.2142 -40.5007 -40.5007 -40.4959 -40.4959 -17.4590 -17.4590 -17.4588 -17.4588 -14.4923 -14.4923 -14.4796 -14.4796 -14.4786 -14.4786 -4.4530 -4.4530 3.5448 3.5448 4.7703 4.7703 5.2285 5.2285 7.9536 7.9536 8.8239 8.8239 9.3442 9.3442 10.1179 10.1179 k = 0.2128-0.1228 0.1737 ( 9081 PWs) bands (ev): -41.2141 -41.2141 -40.5006 -40.5006 -40.4960 -40.4960 -17.4589 -17.4589 -17.4587 -17.4587 -14.4921 -14.4921 -14.4795 -14.4795 -14.4784 -14.4784 -4.4334 -4.4334 3.4734 3.4734 4.6878 4.6878 5.1525 5.1525 7.8518 7.8518 8.8220 8.8220 9.4541 9.4541 10.2316 10.2316 k = 0.2234-0.1290 0.1824 ( 9065 PWs) bands (ev): -41.2141 -41.2141 -40.5006 -40.5006 -40.4961 -40.4961 -17.4588 -17.4588 -17.4586 -17.4586 -14.4918 -14.4918 -14.4795 -14.4795 -14.4783 -14.4783 -4.4132 -4.4132 3.4023 3.4023 4.6075 4.6075 5.0786 5.0786 7.7480 7.7480 8.8201 8.8201 9.5675 9.5675 10.3508 10.3508 k = 0.2340-0.1351 0.1911 ( 9053 PWs) bands (ev): -41.2141 -41.2141 -40.5005 -40.5005 -40.4961 -40.4961 -17.4587 -17.4587 -17.4585 -17.4585 -14.4916 -14.4916 -14.4794 -14.4794 -14.4781 -14.4781 -4.3925 -4.3925 3.3316 3.3316 4.5295 4.5295 5.0068 5.0068 7.6446 7.6446 8.8182 8.8182 9.6820 9.6820 10.4761 10.4761 k = 0.2447-0.1413 0.1998 ( 9069 PWs) bands (ev): -41.2141 -41.2141 -40.5004 -40.5004 -40.4962 -40.4962 -17.4587 -17.4587 -17.4584 -17.4584 -14.4914 -14.4914 -14.4793 -14.4793 -14.4779 -14.4779 -4.3715 -4.3715 3.2614 3.2614 4.4540 4.4540 4.9371 4.9371 7.5428 7.5428 8.8163 8.8163 9.7958 9.7958 10.6078 10.6078 k = 0.2553-0.1474 0.2085 ( 9069 PWs) bands (ev): -41.2141 -41.2141 -40.5004 -40.5004 -40.4963 -40.4963 -17.4586 -17.4586 -17.4583 -17.4583 -14.4912 -14.4912 -14.4793 -14.4793 -14.4778 -14.4778 -4.3501 -4.3501 3.1921 3.1921 4.3810 4.3810 4.8699 4.8699 7.4436 7.4436 8.8144 8.8144 9.9082 9.9082 10.7459 10.7459 k = 0.2660-0.1536 0.2172 ( 9064 PWs) bands (ev): -41.2141 -41.2141 -40.5003 -40.5003 -40.4963 -40.4963 -17.4585 -17.4585 -17.4582 -17.4582 -14.4909 -14.4909 -14.4792 -14.4792 -14.4776 -14.4776 -4.3285 -4.3285 3.1237 3.1237 4.3106 4.3106 4.8050 4.8050 7.3475 7.3475 8.8125 8.8125 10.0186 10.0186 10.8904 10.8904 k = 0.2766-0.1597 0.2258 ( 9072 PWs) bands (ev): -41.2141 -41.2141 -40.5002 -40.5002 -40.4964 -40.4964 -17.4584 -17.4584 -17.4581 -17.4581 -14.4907 -14.4907 -14.4791 -14.4791 -14.4774 -14.4774 -4.3067 -4.3067 3.0565 3.0565 4.2429 4.2429 4.7426 4.7426 7.2550 7.2550 8.8106 8.8106 10.1269 10.1269 11.0409 11.0409 k = 0.2872-0.1658 0.2345 ( 9072 PWs) bands (ev): -41.2141 -41.2141 -40.5002 -40.5002 -40.4965 -40.4965 -17.4583 -17.4583 -17.4580 -17.4580 -14.4905 -14.4905 -14.4791 -14.4791 -14.4772 -14.4772 -4.2850 -4.2850 2.9906 2.9906 4.1780 4.1780 4.6828 4.6828 7.1663 7.1663 8.8088 8.8088 10.2332 10.2332 11.1711 11.1711 k = 0.2979-0.1720 0.2432 ( 9052 PWs) bands (ev): -41.2140 -41.2140 -40.5001 -40.5001 -40.4966 -40.4966 -17.4583 -17.4583 -17.4579 -17.4579 -14.4903 -14.4903 -14.4790 -14.4790 -14.4770 -14.4770 -4.2632 -4.2632 2.9263 2.9263 4.1159 4.1159 4.6256 4.6256 7.0817 7.0817 8.8070 8.8070 10.3376 10.3376 11.2644 11.2644 k = 0.3085-0.1781 0.2519 ( 9056 PWs) bands (ev): -41.2140 -41.2140 -40.5000 -40.5000 -40.4966 -40.4966 -17.4582 -17.4582 -17.4578 -17.4578 -14.4901 -14.4901 -14.4789 -14.4789 -14.4769 -14.4769 -4.2416 -4.2416 2.8637 2.8637 4.0567 4.0567 4.5711 4.5711 7.0013 7.0013 8.8053 8.8053 10.4403 10.4403 11.3591 11.3591 k = 0.3191-0.1843 0.2606 ( 9056 PWs) bands (ev): -41.2140 -41.2140 -40.5000 -40.5000 -40.4967 -40.4967 -17.4581 -17.4581 -17.4577 -17.4577 -14.4899 -14.4899 -14.4789 -14.4789 -14.4767 -14.4767 -4.2203 -4.2203 2.8030 2.8030 4.0005 4.0005 4.5193 4.5193 6.9251 6.9251 8.8036 8.8036 10.5416 10.5416 11.4554 11.4554 k = 0.3298-0.1904 0.2693 ( 9068 PWs) bands (ev): -41.2140 -41.2140 -40.4999 -40.4999 -40.4968 -40.4968 -17.4580 -17.4580 -17.4576 -17.4576 -14.4897 -14.4897 -14.4788 -14.4788 -14.4765 -14.4765 -4.1994 -4.1994 2.7443 2.7443 3.9472 3.9472 4.4703 4.4703 6.8533 6.8533 8.8020 8.8020 10.6415 10.6415 11.5532 11.5532 k = 0.3404-0.1965 0.2780 ( 9044 PWs) bands (ev): -41.2140 -41.2140 -40.4999 -40.4999 -40.4968 -40.4968 -17.4580 -17.4580 -17.4575 -17.4575 -14.4895 -14.4895 -14.4787 -14.4787 -14.4764 -14.4764 -4.1790 -4.1790 2.6880 2.6880 3.8971 3.8971 4.4241 4.4241 6.7859 6.7859 8.8005 8.8005 10.7402 10.7402 11.6527 11.6527 k = 0.3511-0.2027 0.2866 ( 9032 PWs) bands (ev): -41.2140 -41.2140 -40.4998 -40.4998 -40.4969 -40.4969 -17.4579 -17.4579 -17.4574 -17.4574 -14.4893 -14.4893 -14.4787 -14.4787 -14.4762 -14.4762 -4.1591 -4.1591 2.6341 2.6341 3.8500 3.8500 4.3808 4.3808 6.7229 6.7229 8.7990 8.7990 10.8377 10.8377 11.7537 11.7537 k = 0.3617-0.2088 0.2953 ( 9032 PWs) bands (ev): -41.2140 -41.2140 -40.4997 -40.4997 -40.4969 -40.4969 -17.4578 -17.4578 -17.4573 -17.4573 -14.4892 -14.4892 -14.4786 -14.4786 -14.4760 -14.4760 -4.1400 -4.1400 2.5829 2.5829 3.8060 3.8060 4.3403 4.3403 6.6643 6.6643 8.7976 8.7976 10.9337 10.9337 11.8561 11.8561 k = 0.3723-0.2150 0.3040 ( 9040 PWs) bands (ev): -41.2140 -41.2140 -40.4997 -40.4997 -40.4970 -40.4970 -17.4578 -17.4578 -17.4572 -17.4572 -14.4890 -14.4890 -14.4786 -14.4786 -14.4759 -14.4759 -4.1217 -4.1217 2.5345 2.5345 3.7652 3.7652 4.3027 4.3027 6.6102 6.6102 8.7963 8.7963 11.0282 11.0282 11.9599 11.9599 k = 0.3830-0.2211 0.3127 ( 9040 PWs) bands (ev): -41.2140 -41.2140 -40.4997 -40.4997 -40.4970 -40.4970 -17.4577 -17.4577 -17.4571 -17.4571 -14.4889 -14.4889 -14.4785 -14.4785 -14.4758 -14.4758 -4.1044 -4.1044 2.4892 2.4892 3.7276 3.7276 4.2681 4.2681 6.5605 6.5605 8.7951 8.7951 11.1208 11.1208 12.0647 12.0647 k = 0.3936-0.2273 0.3214 ( 9040 PWs) bands (ev): -41.2140 -41.2140 -40.4996 -40.4996 -40.4971 -40.4971 -17.4577 -17.4577 -17.4571 -17.4571 -14.4888 -14.4888 -14.4785 -14.4785 -14.4756 -14.4756 -4.0881 -4.0881 2.4471 2.4471 3.6933 3.6933 4.2364 4.2364 6.5152 6.5152 8.7940 8.7940 11.2110 11.2110 12.1702 12.1702 k = 0.4043-0.2334 0.3301 ( 9048 PWs) bands (ev): -41.2140 -41.2140 -40.4996 -40.4996 -40.4971 -40.4971 -17.4576 -17.4576 -17.4570 -17.4570 -14.4886 -14.4886 -14.4784 -14.4784 -14.4755 -14.4755 -4.0730 -4.0730 2.4085 2.4085 3.6621 3.6621 4.2076 4.2076 6.4743 6.4743 8.7929 8.7929 11.2982 11.2982 12.2760 12.2760 k = 0.4149-0.2395 0.3388 ( 9056 PWs) bands (ev): -41.2140 -41.2140 -40.4995 -40.4995 -40.4972 -40.4972 -17.4576 -17.4576 -17.4570 -17.4570 -14.4885 -14.4885 -14.4784 -14.4784 -14.4754 -14.4754 -4.0592 -4.0592 2.3734 2.3734 3.6342 3.6342 4.1819 4.1819 6.4377 6.4377 8.7920 8.7920 11.3816 11.3816 12.3814 12.3814 k = 0.4255-0.2457 0.3474 ( 9036 PWs) bands (ev): -41.2139 -41.2139 -40.4995 -40.4995 -40.4972 -40.4972 -17.4575 -17.4575 -17.4569 -17.4569 -14.4884 -14.4884 -14.4783 -14.4783 -14.4753 -14.4753 -4.0468 -4.0468 2.3420 2.3420 3.6095 3.6095 4.1591 4.1591 6.4055 6.4055 8.7912 8.7912 11.4602 11.4602 12.4856 12.4856 k = 0.4362-0.2518 0.3561 ( 9024 PWs) bands (ev): -41.2139 -41.2139 -40.4995 -40.4995 -40.4972 -40.4972 -17.4575 -17.4575 -17.4569 -17.4569 -14.4884 -14.4884 -14.4783 -14.4783 -14.4752 -14.4752 -4.0358 -4.0358 2.3145 2.3145 3.5882 3.5882 4.1394 4.1394 6.3777 6.3777 8.7905 8.7905 11.5330 11.5330 12.5872 12.5872 k = 0.4468-0.2580 0.3648 ( 9020 PWs) bands (ev): -41.2139 -41.2139 -40.4994 -40.4994 -40.4972 -40.4972 -17.4575 -17.4575 -17.4568 -17.4568 -14.4883 -14.4883 -14.4783 -14.4783 -14.4751 -14.4751 -4.0263 -4.0263 2.2910 2.2910 3.5701 3.5701 4.1226 4.1226 6.3541 6.3541 8.7899 8.7899 11.5985 11.5985 12.6844 12.6844 k = 0.4574-0.2641 0.3735 ( 9020 PWs) bands (ev): -41.2139 -41.2139 -40.4994 -40.4994 -40.4973 -40.4973 -17.4574 -17.4574 -17.4568 -17.4568 -14.4882 -14.4882 -14.4783 -14.4783 -14.4751 -14.4751 -4.0185 -4.0185 2.2716 2.2716 3.5552 3.5552 4.1089 4.1089 6.3349 6.3349 8.7894 8.7894 11.6552 11.6552 12.7744 12.7744 k = 0.4681-0.2702 0.3822 ( 9016 PWs) bands (ev): -41.2139 -41.2139 -40.4994 -40.4994 -40.4973 -40.4973 -17.4574 -17.4574 -17.4568 -17.4568 -14.4882 -14.4882 -14.4782 -14.4782 -14.4750 -14.4750 -4.0124 -4.0124 2.2564 2.2564 3.5437 3.5437 4.0983 4.0983 6.3200 6.3200 8.7890 8.7890 11.7015 11.7015 12.8535 12.8535 k = 0.4787-0.2764 0.3909 ( 9016 PWs) bands (ev): -41.2139 -41.2139 -40.4994 -40.4994 -40.4973 -40.4973 -17.4574 -17.4574 -17.4567 -17.4567 -14.4882 -14.4882 -14.4782 -14.4782 -14.4750 -14.4750 -4.0079 -4.0079 2.2456 2.2456 3.5355 3.5355 4.0906 4.0906 6.3093 6.3093 8.7887 8.7887 11.7360 11.7360 12.9167 12.9167 k = 0.4894-0.2825 0.3996 ( 9004 PWs) bands (ev): -41.2139 -41.2139 -40.4994 -40.4994 -40.4973 -40.4973 -17.4574 -17.4574 -17.4567 -17.4567 -14.4881 -14.4881 -14.4782 -14.4782 -14.4749 -14.4749 -4.0053 -4.0053 2.2390 2.2390 3.5305 3.5305 4.0861 4.0861 6.3029 6.3029 8.7885 8.7885 11.7573 11.7573 12.9581 12.9581 k = 0.5000-0.2887 0.4082 ( 8984 PWs) bands (ev): -41.2139 -41.2139 -40.4994 -40.4994 -40.4973 -40.4973 -17.4574 -17.4574 -17.4567 -17.4567 -14.4881 -14.4881 -14.4782 -14.4782 -14.4749 -14.4749 -4.0044 -4.0044 2.2368 2.2368 3.5289 3.5289 4.0845 4.0845 6.3008 6.3008 8.7885 8.7885 11.7645 11.7645 12.9725 12.9725 k = 0.5000-0.2887 0.4082 ( 8984 PWs) bands (ev): -41.2139 -41.2139 -40.4994 -40.4994 -40.4973 -40.4973 -17.4574 -17.4574 -17.4567 -17.4567 -14.4881 -14.4881 -14.4782 -14.4782 -14.4749 -14.4749 -4.0044 -4.0044 2.2368 2.2368 3.5289 3.5289 4.0845 4.0845 6.3008 6.3008 8.7885 8.7885 11.7645 11.7645 12.9725 12.9725 k = 0.5000-0.2766 0.4168 ( 9002 PWs) bands (ev): -41.2139 -41.2139 -40.4994 -40.4994 -40.4973 -40.4973 -17.4574 -17.4574 -17.4567 -17.4567 -14.4881 -14.4881 -14.4782 -14.4782 -14.4749 -14.4749 -4.0044 -4.0044 2.2374 2.2374 3.5278 3.5278 4.0823 4.0823 6.3061 6.3061 8.7925 8.7925 11.7585 11.7585 12.9621 12.9621 k = 0.5000-0.2646 0.4253 ( 9010 PWs) bands (ev): -41.2139 -41.2139 -40.4994 -40.4994 -40.4973 -40.4973 -17.4574 -17.4574 -17.4567 -17.4567 -14.4881 -14.4881 -14.4782 -14.4782 -14.4750 -14.4750 -4.0043 -4.0043 2.2390 2.2390 3.5244 3.5244 4.0758 4.0758 6.3221 6.3221 8.8045 8.8045 11.7403 11.7403 12.9324 12.9324 k = 0.5000-0.2526 0.4338 ( 9010 PWs) bands (ev): -41.2139 -41.2139 -40.4994 -40.4994 -40.4973 -40.4973 -17.4574 -17.4574 -17.4567 -17.4567 -14.4881 -14.4881 -14.4782 -14.4782 -14.4750 -14.4750 -4.0043 -4.0043 2.2418 2.2418 3.5190 3.5190 4.0650 4.0650 6.3485 6.3485 8.8244 8.8244 11.7086 11.7086 12.8879 12.8879 k = 0.5000-0.2406 0.4423 ( 9014 PWs) bands (ev): -41.2139 -41.2139 -40.4994 -40.4994 -40.4973 -40.4973 -17.4574 -17.4574 -17.4567 -17.4567 -14.4881 -14.4881 -14.4782 -14.4782 -14.4750 -14.4750 -4.0042 -4.0042 2.2456 2.2456 3.5116 3.5116 4.0504 4.0504 6.3850 6.3850 8.8522 8.8522 11.6618 11.6618 12.8347 12.8347 k = 0.5000-0.2285 0.4508 ( 9016 PWs) bands (ev): -41.2139 -41.2139 -40.4993 -40.4993 -40.4973 -40.4973 -17.4574 -17.4574 -17.4567 -17.4567 -14.4881 -14.4881 -14.4782 -14.4782 -14.4751 -14.4751 -4.0042 -4.0042 2.2505 2.2505 3.5025 3.5025 4.0321 4.0321 6.4312 6.4312 8.8876 8.8876 11.5984 11.5984 12.7794 12.7794 k = 0.5000-0.2165 0.4593 ( 9020 PWs) bands (ev): -41.2139 -41.2139 -40.4993 -40.4993 -40.4974 -40.4974 -17.4574 -17.4574 -17.4567 -17.4567 -14.4880 -14.4880 -14.4782 -14.4782 -14.4751 -14.4751 -4.0041 -4.0041 2.2563 2.2563 3.4919 3.4919 4.0108 4.0108 6.4866 6.4866 8.9306 8.9306 11.5171 11.5171 12.7273 12.7273 k = 0.5000-0.2045 0.4678 ( 9030 PWs) bands (ev): -41.2139 -41.2139 -40.4993 -40.4993 -40.4974 -40.4974 -17.4574 -17.4574 -17.4567 -17.4567 -14.4880 -14.4880 -14.4781 -14.4781 -14.4752 -14.4752 -4.0040 -4.0040 2.2630 2.2630 3.4800 3.4800 3.9867 3.9867 6.5507 6.5507 8.9808 8.9808 11.4180 11.4180 12.6822 12.6822 k = 0.5000-0.1925 0.4763 ( 9030 PWs) bands (ev): -41.2139 -41.2139 -40.4993 -40.4993 -40.4974 -40.4974 -17.4574 -17.4574 -17.4568 -17.4568 -14.4880 -14.4880 -14.4781 -14.4781 -14.4752 -14.4752 -4.0039 -4.0039 2.2705 2.2705 3.4673 3.4673 3.9604 3.9604 6.6229 6.6229 9.0381 9.0381 11.3022 11.3022 12.6452 12.6452 k = 0.5000-0.1804 0.4848 ( 9030 PWs) bands (ev): -41.2139 -41.2139 -40.4992 -40.4992 -40.4975 -40.4975 -17.4574 -17.4574 -17.4568 -17.4568 -14.4879 -14.4879 -14.4781 -14.4781 -14.4753 -14.4753 -4.0038 -4.0038 2.2787 2.2787 3.4540 3.4540 3.9323 3.9323 6.7028 6.7028 9.1022 9.1022 11.1720 11.1720 12.6156 12.6156 k = 0.5000-0.1684 0.4933 ( 9034 PWs) bands (ev): -41.2139 -41.2139 -40.4992 -40.4992 -40.4975 -40.4975 -17.4573 -17.4573 -17.4568 -17.4568 -14.4879 -14.4879 -14.4780 -14.4780 -14.4754 -14.4754 -4.0036 -4.0036 2.2876 2.2876 3.4405 3.4405 3.9028 3.9028 6.7897 6.7897 9.1729 9.1729 11.0300 11.0300 12.5899 12.5899 k = 0.5000-0.1564 0.5018 ( 9026 PWs) bands (ev): -41.2139 -41.2139 -40.4991 -40.4991 -40.4975 -40.4975 -17.4573 -17.4573 -17.4568 -17.4568 -14.4879 -14.4879 -14.4780 -14.4780 -14.4755 -14.4755 -4.0035 -4.0035 2.2969 2.2969 3.4270 3.4270 3.8725 3.8725 6.8833 6.8833 9.2498 9.2498 10.8790 10.8790 12.5586 12.5586 k = 0.5000-0.1443 0.5103 ( 9026 PWs) bands (ev): -41.2139 -41.2139 -40.4991 -40.4991 -40.4976 -40.4976 -17.4573 -17.4573 -17.4568 -17.4568 -14.4878 -14.4878 -14.4780 -14.4780 -14.4756 -14.4756 -4.0034 -4.0034 2.3066 2.3066 3.4139 3.4139 3.8417 3.8417 6.9829 6.9829 9.3326 9.3326 10.7214 10.7214 12.4985 12.4985 k = 0.5000-0.1323 0.5188 ( 9028 PWs) bands (ev): -41.2139 -41.2139 -40.4990 -40.4990 -40.4976 -40.4976 -17.4573 -17.4573 -17.4568 -17.4568 -14.4878 -14.4878 -14.4779 -14.4779 -14.4757 -14.4757 -4.0033 -4.0033 2.3165 2.3165 3.4014 3.4014 3.8109 3.8109 7.0882 7.0882 9.4209 9.4209 10.5595 10.5595 12.3877 12.3877 k = 0.5000-0.1203 0.5273 ( 9030 PWs) bands (ev): -41.2139 -41.2139 -40.4990 -40.4990 -40.4977 -40.4977 -17.4573 -17.4573 -17.4568 -17.4568 -14.4877 -14.4877 -14.4779 -14.4779 -14.4758 -14.4758 -4.0031 -4.0031 2.3264 2.3264 3.3899 3.3899 3.7805 3.7805 7.1985 7.1985 9.5142 9.5142 10.3954 10.3954 12.2451 12.2451 k = 0.5000-0.1083 0.5358 ( 9036 PWs) bands (ev): -41.2139 -41.2139 -40.4989 -40.4989 -40.4978 -40.4978 -17.4573 -17.4573 -17.4568 -17.4568 -14.4877 -14.4877 -14.4778 -14.4778 -14.4759 -14.4759 -4.0030 -4.0030 2.3362 2.3362 3.3794 3.3794 3.7509 3.7509 7.3134 7.3134 9.6115 9.6115 10.2314 10.2314 12.0914 12.0914 k = 0.5000-0.0962 0.5443 ( 9018 PWs) bands (ev): -41.2139 -41.2139 -40.4989 -40.4989 -40.4978 -40.4978 -17.4573 -17.4573 -17.4568 -17.4568 -14.4876 -14.4876 -14.4777 -14.4777 -14.4760 -14.4760 -4.0029 -4.0029 2.3456 2.3456 3.3701 3.3701 3.7225 3.7225 7.4323 7.4323 9.7092 9.7092 10.0721 10.0721 11.9345 11.9345 k = 0.5000-0.0842 0.5528 ( 9034 PWs) bands (ev): -41.2139 -41.2139 -40.4988 -40.4988 -40.4979 -40.4979 -17.4573 -17.4573 -17.4568 -17.4568 -14.4876 -14.4876 -14.4777 -14.4777 -14.4761 -14.4761 -4.0028 -4.0028 2.3546 2.3546 3.3623 3.3623 3.6957 3.6957 7.5544 7.5544 9.7812 9.7812 9.9449 9.9449 11.7772 11.7772 k = 0.5000-0.0722 0.5613 ( 9030 PWs) bands (ev): -41.2139 -41.2139 -40.4987 -40.4987 -40.4979 -40.4979 -17.4573 -17.4573 -17.4569 -17.4569 -14.4876 -14.4876 -14.4776 -14.4776 -14.4762 -14.4762 -4.0027 -4.0027 2.3628 2.3628 3.3558 3.3558 3.6711 3.6711 7.6788 7.6788 9.7024 9.7024 9.9758 9.9758 11.6209 11.6209 k = 0.5000-0.0601 0.5698 ( 9026 PWs) bands (ev): -41.2139 -41.2139 -40.4987 -40.4987 -40.4980 -40.4980 -17.4573 -17.4573 -17.4569 -17.4569 -14.4876 -14.4876 -14.4776 -14.4776 -14.4763 -14.4763 -4.0026 -4.0026 2.3701 2.3701 3.3508 3.3508 3.6491 3.6491 7.8041 7.8041 9.5567 9.5567 10.0826 10.0826 11.4662 11.4662 k = 0.5000-0.0481 0.5784 ( 9022 PWs) bands (ev): -41.2139 -41.2139 -40.4986 -40.4986 -40.4981 -40.4981 -17.4573 -17.4573 -17.4569 -17.4569 -14.4875 -14.4875 -14.4775 -14.4775 -14.4764 -14.4764 -4.0026 -4.0026 2.3764 2.3764 3.3470 3.3470 3.6301 3.6301 7.9278 7.9278 9.4097 9.4097 10.2020 10.2020 11.3136 11.3136 k = 0.5000-0.0361 0.5869 ( 9018 PWs) bands (ev): -41.2139 -41.2139 -40.4985 -40.4985 -40.4981 -40.4981 -17.4572 -17.4572 -17.4569 -17.4569 -14.4875 -14.4875 -14.4774 -14.4774 -14.4764 -14.4764 -4.0025 -4.0025 2.3814 2.3814 3.3444 3.3444 3.6147 3.6147 8.0460 8.0460 9.2720 9.2720 10.3275 10.3275 11.1635 11.1635 k = 0.5000-0.0241 0.5954 ( 9020 PWs) bands (ev): -41.2139 -41.2139 -40.4985 -40.4985 -40.4982 -40.4982 -17.4572 -17.4572 -17.4569 -17.4569 -14.4875 -14.4875 -14.4774 -14.4774 -14.4765 -14.4765 -4.0025 -4.0025 2.3851 2.3851 3.3428 3.3428 3.6033 3.6033 8.1510 8.1510 9.1526 9.1526 10.4576 10.4576 11.0161 11.0161 k = 0.5000-0.0120 0.6039 ( 9012 PWs) bands (ev): -41.2139 -41.2139 -40.4984 -40.4984 -40.4983 -40.4983 -17.4572 -17.4572 -17.4569 -17.4569 -14.4875 -14.4875 -14.4773 -14.4773 -14.4765 -14.4765 -4.0024 -4.0024 2.3874 2.3874 3.3419 3.3419 3.5962 3.5962 8.2286 8.2286 9.0663 9.0663 10.5916 10.5916 10.8719 10.8719 k = 0.5000 0.0000 0.6124 ( 8972 PWs) bands (ev): -41.2139 -41.2139 -40.4983 -40.4983 -40.4983 -40.4983 -17.4572 -17.4572 -17.4569 -17.4569 -14.4875 -14.4875 -14.4773 -14.4773 -14.4765 -14.4765 -4.0024 -4.0024 2.3881 2.3881 3.3416 3.3416 3.5939 3.5939 8.2584 8.2584 9.0336 9.0336 10.7182 10.7182 10.7418 10.7418 k = 0.5000 0.0000 0.6124 ( 8972 PWs) bands (ev): -41.2139 -41.2139 -40.4983 -40.4983 -40.4983 -40.4983 -17.4572 -17.4572 -17.4569 -17.4569 -14.4875 -14.4875 -14.4773 -14.4773 -14.4765 -14.4765 -4.0024 -4.0024 2.3881 2.3881 3.3416 3.3416 3.5939 3.5939 8.2584 8.2584 9.0336 9.0336 10.7182 10.7182 10.7418 10.7418 k = 0.4926 0.0127 0.6124 ( 9003 PWs) bands (ev): -41.2139 -41.2139 -40.4984 -40.4984 -40.4983 -40.4983 -17.4572 -17.4572 -17.4569 -17.4569 -14.4875 -14.4875 -14.4773 -14.4773 -14.4765 -14.4765 -4.0026 -4.0026 2.3875 2.3875 3.3392 3.3392 3.6000 3.6000 8.2421 8.2421 9.0491 9.0491 10.6356 10.6356 10.8302 10.8302 k = 0.4853 0.0255 0.6124 ( 9011 PWs) bands (ev): -41.2139 -41.2139 -40.4984 -40.4984 -40.4982 -40.4982 -17.4573 -17.4573 -17.4569 -17.4569 -14.4875 -14.4875 -14.4774 -14.4774 -14.4765 -14.4765 -4.0032 -4.0032 2.3857 2.3857 3.3316 3.3316 3.6183 3.6183 8.1954 8.1954 9.0940 9.0940 10.5519 10.5519 10.9307 10.9307 k = 0.4779 0.0382 0.6124 ( 9011 PWs) bands (ev): -41.2139 -41.2139 -40.4985 -40.4985 -40.4982 -40.4982 -17.4573 -17.4573 -17.4569 -17.4569 -14.4875 -14.4875 -14.4774 -14.4774 -14.4765 -14.4765 -4.0040 -4.0040 2.3828 2.3828 3.3197 3.3197 3.6475 3.6475 8.1251 8.1251 9.1622 9.1622 10.4773 10.4773 11.0327 11.0327 k = 0.4706 0.0509 0.6124 ( 9009 PWs) bands (ev): -41.2139 -41.2139 -40.4985 -40.4985 -40.4982 -40.4982 -17.4573 -17.4573 -17.4568 -17.4568 -14.4875 -14.4875 -14.4775 -14.4775 -14.4764 -14.4764 -4.0051 -4.0051 2.3790 2.3790 3.3049 3.3049 3.6855 3.6855 8.0387 8.0387 9.2470 9.2470 10.4114 10.4114 11.1356 11.1356 k = 0.4632 0.0637 0.6124 ( 9007 PWs) bands (ev): -41.2139 -41.2139 -40.4985 -40.4985 -40.4981 -40.4981 -17.4573 -17.4573 -17.4568 -17.4568 -14.4876 -14.4876 -14.4775 -14.4775 -14.4763 -14.4763 -4.0064 -4.0064 2.3745 2.3745 3.2888 3.2888 3.7301 3.7301 7.9426 7.9426 9.3430 9.3430 10.3537 10.3537 11.2392 11.2392 k = 0.4559 0.0764 0.6124 ( 9009 PWs) bands (ev): -41.2139 -41.2139 -40.4986 -40.4986 -40.4981 -40.4981 -17.4574 -17.4574 -17.4568 -17.4568 -14.4876 -14.4876 -14.4776 -14.4776 -14.4763 -14.4763 -4.0078 -4.0078 2.3695 2.3695 3.2724 3.2724 3.7794 3.7794 7.8413 7.8413 9.4464 9.4464 10.3040 10.3040 11.3431 11.3431 k = 0.4485 0.0891 0.6124 ( 9019 PWs) bands (ev): -41.2139 -41.2139 -40.4986 -40.4986 -40.4981 -40.4981 -17.4574 -17.4574 -17.4568 -17.4568 -14.4876 -14.4876 -14.4777 -14.4777 -14.4762 -14.4762 -4.0093 -4.0093 2.3642 2.3642 3.2563 3.2563 3.8320 3.8320 7.7383 7.7383 9.5543 9.5543 10.2620 10.2620 11.4467 11.4467 k = 0.4412 0.1019 0.6124 ( 9016 PWs) bands (ev): -41.2139 -41.2139 -40.4986 -40.4986 -40.4980 -40.4980 -17.4574 -17.4574 -17.4567 -17.4567 -14.4876 -14.4876 -14.4777 -14.4777 -14.4762 -14.4762 -4.0107 -4.0107 2.3589 2.3589 3.2410 3.2410 3.8862 3.8862 7.6363 7.6363 9.6639 9.6639 10.2284 10.2284 11.5492 11.5492 k = 0.4338 0.1146 0.6124 ( 9026 PWs) bands (ev): -41.2139 -41.2139 -40.4987 -40.4987 -40.4980 -40.4980 -17.4575 -17.4575 -17.4567 -17.4567 -14.4877 -14.4877 -14.4778 -14.4778 -14.4761 -14.4761 -4.0122 -4.0122 2.3536 2.3536 3.2268 3.2268 3.9407 3.9407 7.5375 7.5375 9.7717 9.7717 10.2047 10.2047 11.6489 11.6489 k = 0.4265 0.1274 0.6124 ( 9020 PWs) bands (ev): -41.2139 -41.2139 -40.4987 -40.4987 -40.4980 -40.4980 -17.4575 -17.4575 -17.4567 -17.4567 -14.4877 -14.4877 -14.4778 -14.4778 -14.4761 -14.4761 -4.0136 -4.0136 2.3486 2.3486 3.2140 3.2140 3.9940 3.9940 7.4441 7.4441 9.8714 9.8714 10.1957 10.1957 11.7420 11.7420 k = 0.4191 0.1401 0.6124 ( 9026 PWs) bands (ev): -41.2139 -41.2139 -40.4987 -40.4987 -40.4980 -40.4980 -17.4575 -17.4575 -17.4567 -17.4567 -14.4877 -14.4877 -14.4779 -14.4779 -14.4760 -14.4760 -4.0149 -4.0149 2.3441 2.3441 3.2027 3.2027 4.0446 4.0446 7.3579 7.3579 9.9499 9.9499 10.2126 10.2126 11.8115 11.8115 k = 0.4118 0.1528 0.6124 ( 9026 PWs) bands (ev): -41.2139 -41.2139 -40.4987 -40.4987 -40.4979 -40.4979 -17.4575 -17.4575 -17.4567 -17.4567 -14.4878 -14.4878 -14.4779 -14.4779 -14.4760 -14.4760 -4.0160 -4.0160 2.3400 2.3400 3.1930 3.1930 4.0910 4.0910 7.2810 7.2810 9.9937 9.9937 10.2670 10.2670 11.7916 11.7916 k = 0.4044 0.1656 0.6124 ( 9030 PWs) bands (ev): -41.2139 -41.2139 -40.4988 -40.4988 -40.4979 -40.4979 -17.4576 -17.4576 -17.4567 -17.4567 -14.4878 -14.4878 -14.4779 -14.4779 -14.4760 -14.4760 -4.0170 -4.0170 2.3365 2.3365 3.1850 3.1850 4.1318 4.1318 7.2149 7.2149 10.0089 10.0089 10.3497 10.3497 11.6992 11.6992 k = 0.3971 0.1783 0.6124 ( 9038 PWs) bands (ev): -41.2139 -41.2139 -40.4988 -40.4988 -40.4979 -40.4979 -17.4576 -17.4576 -17.4567 -17.4567 -14.4878 -14.4878 -14.4779 -14.4779 -14.4759 -14.4759 -4.0178 -4.0178 2.3338 2.3338 3.1787 3.1787 4.1653 4.1653 7.1615 7.1615 10.0114 10.0114 10.4404 10.4404 11.5988 11.5988 k = 0.3897 0.1910 0.6124 ( 9036 PWs) bands (ev): -41.2139 -41.2139 -40.4988 -40.4988 -40.4979 -40.4979 -17.4576 -17.4576 -17.4567 -17.4567 -14.4878 -14.4878 -14.4780 -14.4780 -14.4759 -14.4759 -4.0184 -4.0184 2.3318 2.3318 3.1741 3.1741 4.1904 4.1904 7.1222 7.1222 10.0101 10.0101 10.5231 10.5231 11.5101 11.5101 k = 0.3824 0.2038 0.6124 ( 9040 PWs) bands (ev): -41.2139 -41.2139 -40.4988 -40.4988 -40.4979 -40.4979 -17.4576 -17.4576 -17.4567 -17.4567 -14.4878 -14.4878 -14.4780 -14.4780 -14.4759 -14.4759 -4.0187 -4.0187 2.3305 2.3305 3.1714 3.1714 4.2059 4.2059 7.0981 7.0981 10.0084 10.0084 10.5831 10.5831 11.4468 11.4468 k = 0.3750 0.2165 0.6124 ( 9030 PWs) bands (ev): -41.2139 -41.2139 -40.4988 -40.4988 -40.4979 -40.4979 -17.4576 -17.4576 -17.4566 -17.4566 -14.4878 -14.4878 -14.4780 -14.4780 -14.4759 -14.4759 -4.0189 -4.0189 2.3301 2.3301 3.1705 3.1705 4.2112 4.2112 7.0899 7.0899 10.0078 10.0078 10.6055 10.6055 11.4234 11.4234 k = 0.3750 0.2165 0.6124 ( 9030 PWs) bands (ev): -41.2139 -41.2139 -40.4988 -40.4988 -40.4979 -40.4979 -17.4576 -17.4576 -17.4566 -17.4566 -14.4878 -14.4878 -14.4780 -14.4780 -14.4759 -14.4759 -4.0189 -4.0189 2.3301 2.3301 3.1705 3.1705 4.2112 4.2112 7.0899 7.0899 10.0078 10.0078 10.6055 10.6055 11.4234 11.4234 k = 0.3675 0.2122 0.6001 ( 9046 PWs) bands (ev): -41.2139 -41.2139 -40.4987 -40.4987 -40.4980 -40.4980 -17.4577 -17.4577 -17.4566 -17.4566 -14.4878 -14.4878 -14.4780 -14.4780 -14.4759 -14.4759 -4.0227 -4.0227 2.3323 2.3323 3.1574 3.1574 4.2515 4.2515 7.1396 7.1396 10.1477 10.1477 10.5052 10.5052 11.3236 11.3236 k = 0.3600 0.2078 0.5879 ( 9050 PWs) bands (ev): -41.2139 -41.2139 -40.4986 -40.4986 -40.4981 -40.4981 -17.4577 -17.4577 -17.4566 -17.4566 -14.4879 -14.4879 -14.4780 -14.4780 -14.4760 -14.4760 -4.0273 -4.0273 2.3332 2.3332 3.1505 3.1505 4.2947 4.2947 7.1872 7.1872 10.2832 10.2832 10.4071 10.4071 11.2360 11.2360 k = 0.3525 0.2035 0.5756 ( 9038 PWs) bands (ev): -41.2139 -41.2139 -40.4986 -40.4986 -40.4981 -40.4981 -17.4578 -17.4578 -17.4566 -17.4566 -14.4879 -14.4879 -14.4781 -14.4781 -14.4760 -14.4760 -4.0325 -4.0325 2.3330 2.3330 3.1500 3.1500 4.3408 4.3408 7.2330 7.2330 10.2989 10.2989 10.4172 10.4172 11.1698 11.1698 k = 0.3450 0.1992 0.5634 ( 9030 PWs) bands (ev): -41.2139 -41.2139 -40.4985 -40.4985 -40.4982 -40.4982 -17.4578 -17.4578 -17.4566 -17.4566 -14.4879 -14.4879 -14.4781 -14.4781 -14.4760 -14.4760 -4.0385 -4.0385 2.3320 2.3320 3.1559 3.1559 4.3894 4.3894 7.2770 7.2770 10.2023 10.2023 10.5094 10.5094 11.1437 11.1437 k = 0.3375 0.1949 0.5511 ( 9042 PWs) bands (ev): -41.2139 -41.2139 -40.4984 -40.4984 -40.4983 -40.4983 -17.4579 -17.4579 -17.4566 -17.4566 -14.4880 -14.4880 -14.4782 -14.4782 -14.4760 -14.4760 -4.0453 -4.0453 2.3309 2.3309 3.1678 3.1678 4.4405 4.4405 7.3195 7.3195 10.1047 10.1047 10.5489 10.5489 11.1803 11.1803 k = 0.3300 0.1905 0.5389 ( 9044 PWs) bands (ev): -41.2139 -41.2139 -40.4984 -40.4984 -40.4983 -40.4983 -17.4579 -17.4579 -17.4566 -17.4566 -14.4880 -14.4880 -14.4783 -14.4783 -14.4760 -14.4760 -4.0529 -4.0529 2.3301 2.3301 3.1856 3.1856 4.4938 4.4938 7.3605 7.3605 10.0084 10.0084 10.5318 10.5318 11.2803 11.2803 k = 0.3225 0.1862 0.5266 ( 9038 PWs) bands (ev): -41.2139 -41.2139 -40.4985 -40.4985 -40.4982 -40.4982 -17.4580 -17.4580 -17.4566 -17.4566 -14.4881 -14.4881 -14.4784 -14.4784 -14.4760 -14.4760 -4.0614 -4.0614 2.3302 2.3302 3.2089 3.2089 4.5493 4.5493 7.4001 7.4001 9.9138 9.9138 10.4795 10.4795 11.3661 11.3661 k = 0.3150 0.1819 0.5144 ( 9038 PWs) bands (ev): -41.2139 -41.2139 -40.4986 -40.4986 -40.4981 -40.4981 -17.4581 -17.4581 -17.4566 -17.4566 -14.4882 -14.4882 -14.4785 -14.4785 -14.4760 -14.4760 -4.0707 -4.0707 2.3320 2.3320 3.2371 3.2371 4.6067 4.6067 7.4386 7.4386 9.8212 9.8212 10.4110 10.4110 11.2533 11.2533 k = 0.3075 0.1775 0.5021 ( 9028 PWs) bands (ev): -41.2140 -41.2140 -40.4986 -40.4986 -40.4980 -40.4980 -17.4581 -17.4581 -17.4566 -17.4566 -14.4883 -14.4883 -14.4786 -14.4786 -14.4760 -14.4760 -4.0810 -4.0810 2.3359 2.3359 3.2699 3.2699 4.6660 4.6660 7.4759 7.4759 9.7310 9.7310 10.3359 10.3359 11.1408 11.1408 k = 0.3000 0.1732 0.4899 ( 9026 PWs) bands (ev): -41.2140 -41.2140 -40.4987 -40.4987 -40.4979 -40.4979 -17.4582 -17.4582 -17.4566 -17.4566 -14.4884 -14.4884 -14.4787 -14.4787 -14.4760 -14.4760 -4.0921 -4.0921 2.3424 2.3424 3.3070 3.3070 4.7269 4.7269 7.5121 7.5121 9.6436 9.6436 10.2588 10.2588 11.0307 11.0307 k = 0.2925 0.1689 0.4777 ( 9018 PWs) bands (ev): -41.2140 -41.2140 -40.4988 -40.4988 -40.4978 -40.4978 -17.4583 -17.4583 -17.4567 -17.4567 -14.4885 -14.4885 -14.4788 -14.4788 -14.4760 -14.4760 -4.1041 -4.1041 2.3520 2.3520 3.3479 3.3479 4.7893 4.7893 7.5473 7.5473 9.5592 9.5592 10.1821 10.1821 10.9232 10.9232 k = 0.2850 0.1645 0.4654 ( 9046 PWs) bands (ev): -41.2140 -41.2140 -40.4989 -40.4989 -40.4978 -40.4978 -17.4583 -17.4583 -17.4567 -17.4567 -14.4886 -14.4886 -14.4789 -14.4789 -14.4761 -14.4761 -4.1170 -4.1170 2.3650 2.3650 3.3924 3.3924 4.8529 4.8529 7.5813 7.5813 9.4781 9.4781 10.1072 10.1072 10.8184 10.8184 k = 0.2775 0.1602 0.4532 ( 9032 PWs) bands (ev): -41.2140 -41.2140 -40.4990 -40.4990 -40.4976 -40.4976 -17.4584 -17.4584 -17.4567 -17.4567 -14.4888 -14.4888 -14.4790 -14.4790 -14.4761 -14.4761 -4.1307 -4.1307 2.3817 2.3817 3.4402 3.4402 4.9176 4.9176 7.6143 7.6143 9.4007 9.4007 10.0348 10.0348 10.7162 10.7162 k = 0.2700 0.1559 0.4409 ( 9040 PWs) bands (ev): -41.2140 -41.2140 -40.4991 -40.4991 -40.4975 -40.4975 -17.4585 -17.4585 -17.4568 -17.4568 -14.4889 -14.4889 -14.4791 -14.4791 -14.4761 -14.4761 -4.1452 -4.1452 2.4023 2.4023 3.4910 3.4910 4.9832 4.9832 7.6462 7.6462 9.3274 9.3274 9.9655 9.9655 10.6166 10.6166 k = 0.2625 0.1516 0.4287 ( 9042 PWs) bands (ev): -41.2140 -41.2140 -40.4992 -40.4992 -40.4974 -40.4974 -17.4585 -17.4585 -17.4568 -17.4568 -14.4891 -14.4891 -14.4792 -14.4792 -14.4761 -14.4761 -4.1606 -4.1606 2.4271 2.4271 3.5448 3.5448 5.0493 5.0493 7.6767 7.6767 9.2584 9.2584 9.8997 9.8997 10.5198 10.5198 k = 0.2550 0.1472 0.4164 ( 9032 PWs) bands (ev): -41.2140 -41.2140 -40.4993 -40.4993 -40.4973 -40.4973 -17.4586 -17.4586 -17.4569 -17.4569 -14.4892 -14.4892 -14.4793 -14.4793 -14.4762 -14.4762 -4.1767 -4.1767 2.4561 2.4561 3.6012 3.6012 5.1158 5.1158 7.7058 7.7058 9.1942 9.1942 9.8377 9.8377 10.4256 10.4256 k = 0.2475 0.1429 0.4042 ( 9039 PWs) bands (ev): -41.2140 -41.2140 -40.4994 -40.4994 -40.4972 -40.4972 -17.4587 -17.4587 -17.4570 -17.4570 -14.4894 -14.4894 -14.4794 -14.4794 -14.4762 -14.4762 -4.1934 -4.1934 2.4895 2.4895 3.6602 3.6602 5.1824 5.1824 7.7334 7.7334 9.1350 9.1350 9.7799 9.7799 10.3342 10.3342 k = 0.2400 0.1386 0.3919 ( 9051 PWs) bands (ev): -41.2140 -41.2140 -40.4995 -40.4995 -40.4971 -40.4971 -17.4587 -17.4587 -17.4570 -17.4570 -14.4896 -14.4896 -14.4795 -14.4795 -14.4763 -14.4763 -4.2108 -4.2108 2.5272 2.5272 3.7216 3.7216 5.2488 5.2488 7.7592 7.7592 9.0814 9.0814 9.7264 9.7264 10.2455 10.2455 k = 0.2325 0.1342 0.3797 ( 9045 PWs) bands (ev): -41.2140 -41.2140 -40.4996 -40.4996 -40.4971 -40.4971 -17.4588 -17.4588 -17.4571 -17.4571 -14.4898 -14.4898 -14.4796 -14.4796 -14.4764 -14.4764 -4.2288 -4.2288 2.5693 2.5693 3.7854 3.7854 5.3147 5.3147 7.7830 7.7830 9.0337 9.0337 9.6775 9.6775 10.1595 10.1595 k = 0.2250 0.1299 0.3674 ( 9051 PWs) bands (ev): -41.2140 -41.2140 -40.4997 -40.4997 -40.4970 -40.4970 -17.4588 -17.4588 -17.4572 -17.4572 -14.4900 -14.4900 -14.4797 -14.4797 -14.4765 -14.4765 -4.2472 -4.2472 2.6158 2.6158 3.8513 3.8513 5.3797 5.3797 7.8045 7.8045 8.9923 8.9923 9.6333 9.6333 10.0763 10.0763 k = 0.2175 0.1256 0.3552 ( 9041 PWs) bands (ev): -41.2140 -41.2140 -40.4998 -40.4998 -40.4969 -40.4969 -17.4589 -17.4589 -17.4573 -17.4573 -14.4902 -14.4902 -14.4797 -14.4797 -14.4766 -14.4766 -4.2661 -4.2661 2.6665 2.6665 3.9193 3.9193 5.4435 5.4435 7.8236 7.8236 8.9576 8.9576 9.5941 9.5941 9.9958 9.9958 k = 0.2100 0.1212 0.3429 ( 9037 PWs) bands (ev): -41.2141 -41.2141 -40.4999 -40.4999 -40.4968 -40.4968 -17.4590 -17.4590 -17.4574 -17.4574 -14.4904 -14.4904 -14.4798 -14.4798 -14.4767 -14.4767 -4.2853 -4.2853 2.7214 2.7214 3.9893 3.9893 5.5059 5.5059 7.8400 7.8400 8.9299 8.9299 9.5600 9.5600 9.9180 9.9180 k = 0.2025 0.1169 0.3307 ( 9053 PWs) bands (ev): -41.2141 -41.2141 -40.5000 -40.5000 -40.4967 -40.4967 -17.4590 -17.4590 -17.4575 -17.4575 -14.4906 -14.4906 -14.4799 -14.4799 -14.4769 -14.4769 -4.3047 -4.3047 2.7804 2.7804 4.0613 4.0613 5.5664 5.5664 7.8535 7.8535 8.9097 8.9097 9.5311 9.5311 9.8430 9.8430 k = 0.1950 0.1126 0.3184 ( 9049 PWs) bands (ev): -41.2141 -41.2141 -40.5001 -40.5001 -40.4966 -40.4966 -17.4591 -17.4591 -17.4576 -17.4576 -14.4908 -14.4908 -14.4799 -14.4799 -14.4770 -14.4770 -4.3243 -4.3243 2.8434 2.8434 4.1350 4.1350 5.6249 5.6249 7.8638 7.8638 8.8973 8.8973 9.5073 9.5073 9.7708 9.7708 k = 0.1875 0.1083 0.3062 ( 9055 PWs) bands (ev): -41.2141 -41.2141 -40.5002 -40.5002 -40.4965 -40.4965 -17.4591 -17.4591 -17.4577 -17.4577 -14.4910 -14.4910 -14.4800 -14.4800 -14.4771 -14.4771 -4.3440 -4.3440 2.9101 2.9101 4.2106 4.2106 5.6810 5.6810 7.8708 7.8708 8.8928 8.8928 9.4885 9.4885 9.7015 9.7015 k = 0.1800 0.1039 0.2939 ( 9049 PWs) bands (ev): -41.2141 -41.2141 -40.5002 -40.5002 -40.4964 -40.4964 -17.4592 -17.4592 -17.4578 -17.4578 -14.4913 -14.4913 -14.4800 -14.4800 -14.4773 -14.4773 -4.3637 -4.3637 2.9803 2.9803 4.2878 4.2878 5.7344 5.7344 7.8745 7.8745 8.8967 8.8967 9.4743 9.4743 9.6351 9.6351 k = 0.1725 0.0996 0.2817 ( 9053 PWs) bands (ev): -41.2141 -41.2141 -40.5003 -40.5003 -40.4963 -40.4963 -17.4593 -17.4593 -17.4579 -17.4579 -14.4915 -14.4915 -14.4801 -14.4801 -14.4775 -14.4775 -4.3833 -4.3833 3.0538 3.0538 4.3666 4.3666 5.7852 5.7852 7.8748 7.8748 8.9090 8.9090 9.4641 9.4641 9.5719 9.5719 k = 0.1650 0.0953 0.2694 ( 9049 PWs) bands (ev): -41.2141 -41.2141 -40.5004 -40.5004 -40.4962 -40.4962 -17.4593 -17.4593 -17.4580 -17.4580 -14.4917 -14.4917 -14.4801 -14.4801 -14.4776 -14.4776 -4.4027 -4.4027 3.1303 3.1303 4.4470 4.4470 5.8332 5.8332 7.8717 7.8717 8.9298 8.9298 9.4557 9.4557 9.5137 9.5137 k = 0.1575 0.0909 0.2572 ( 9057 PWs) bands (ev): -41.2141 -41.2141 -40.5005 -40.5005 -40.4961 -40.4961 -17.4594 -17.4594 -17.4582 -17.4582 -14.4919 -14.4919 -14.4801 -14.4801 -14.4778 -14.4778 -4.4219 -4.4219 3.2096 3.2096 4.5289 4.5289 5.8783 5.8783 7.8651 7.8651 8.9591 8.9591 9.4355 9.4355 9.4730 9.4730 k = 0.1500 0.0866 0.2449 ( 9069 PWs) bands (ev): -41.2141 -41.2141 -40.5006 -40.5006 -40.4961 -40.4961 -17.4594 -17.4594 -17.4583 -17.4583 -14.4921 -14.4921 -14.4801 -14.4801 -14.4780 -14.4780 -4.4408 -4.4408 3.2911 3.2911 4.6122 4.6122 5.9208 5.9208 7.8553 7.8553 8.9968 8.9968 9.3884 9.3884 9.4638 9.4638 k = 0.1425 0.0823 0.2327 ( 9063 PWs) bands (ev): -41.2142 -41.2142 -40.5006 -40.5006 -40.4960 -40.4960 -17.4594 -17.4594 -17.4584 -17.4584 -14.4924 -14.4924 -14.4802 -14.4802 -14.4781 -14.4781 -4.4592 -4.4592 3.3746 3.3746 4.6969 4.6969 5.9607 5.9607 7.8422 7.8422 9.0426 9.0426 9.3373 9.3373 9.4618 9.4618 k = 0.1350 0.0779 0.2205 ( 9063 PWs) bands (ev): -41.2142 -41.2142 -40.5007 -40.5007 -40.4959 -40.4959 -17.4595 -17.4595 -17.4585 -17.4585 -14.4926 -14.4926 -14.4802 -14.4802 -14.4783 -14.4783 -4.4772 -4.4772 3.4595 3.4595 4.7831 4.7831 5.9984 5.9984 7.8259 7.8259 9.0961 9.0961 9.2881 9.2881 9.4592 9.4592 k = 0.1275 0.0736 0.2082 ( 9063 PWs) bands (ev): -41.2142 -41.2142 -40.5008 -40.5008 -40.4958 -40.4958 -17.4595 -17.4595 -17.4586 -17.4586 -14.4928 -14.4928 -14.4802 -14.4802 -14.4785 -14.4785 -4.4946 -4.4946 3.5453 3.5453 4.8706 4.8706 6.0342 6.0342 7.8065 7.8065 9.1558 9.1558 9.2427 9.2427 9.4526 9.4526 k = 0.1200 0.0693 0.1960 ( 9063 PWs) bands (ev): -41.2142 -41.2142 -40.5008 -40.5008 -40.4958 -40.4958 -17.4596 -17.4596 -17.4588 -17.4588 -14.4930 -14.4930 -14.4802 -14.4802 -14.4787 -14.4787 -4.5113 -4.5113 3.6314 3.6314 4.9596 4.9596 6.0685 6.0685 7.7838 7.7838 9.1867 9.1867 9.2357 9.2357 9.4391 9.4391 k = 0.1125 0.0650 0.1837 ( 9067 PWs) bands (ev): -41.2142 -41.2142 -40.5009 -40.5009 -40.4957 -40.4957 -17.4596 -17.4596 -17.4589 -17.4589 -14.4932 -14.4932 -14.4802 -14.4802 -14.4788 -14.4788 -4.5274 -4.5274 3.7172 3.7172 5.0501 5.0501 6.1016 6.1016 7.7579 7.7579 9.1499 9.1499 9.3056 9.3056 9.4164 9.4164 k = 0.1050 0.0606 0.1715 ( 9073 PWs) bands (ev): -41.2142 -41.2142 -40.5010 -40.5010 -40.4956 -40.4956 -17.4596 -17.4596 -17.4590 -17.4590 -14.4934 -14.4934 -14.4802 -14.4802 -14.4790 -14.4790 -4.5428 -4.5428 3.8020 3.8020 5.1422 5.1422 6.1339 6.1339 7.7284 7.7284 9.1112 9.1112 9.3767 9.3767 9.3926 9.3926 k = 0.0975 0.0563 0.1592 ( 9085 PWs) bands (ev): -41.2142 -41.2142 -40.5010 -40.5010 -40.4956 -40.4956 -17.4597 -17.4597 -17.4591 -17.4591 -14.4936 -14.4936 -14.4802 -14.4802 -14.4791 -14.4791 -4.5573 -4.5573 3.8850 3.8850 5.2360 5.2360 6.1659 6.1659 7.6953 7.6953 9.0746 9.0746 9.3398 9.3398 9.4734 9.4734 k = 0.0900 0.0520 0.1470 ( 9087 PWs) bands (ev): -41.2142 -41.2142 -40.5011 -40.5011 -40.4955 -40.4955 -17.4597 -17.4597 -17.4592 -17.4592 -14.4938 -14.4938 -14.4802 -14.4802 -14.4793 -14.4793 -4.5710 -4.5710 3.9653 3.9653 5.3317 5.3317 6.1977 6.1977 7.6581 7.6581 9.0406 9.0406 9.2906 9.2906 9.5637 9.5637 k = 0.0825 0.0476 0.1347 ( 9083 PWs) bands (ev): -41.2142 -41.2142 -40.5011 -40.5011 -40.4955 -40.4955 -17.4597 -17.4597 -17.4593 -17.4593 -14.4939 -14.4939 -14.4802 -14.4802 -14.4794 -14.4794 -4.5837 -4.5837 4.0423 4.0423 5.4295 5.4295 6.2296 6.2296 7.6162 7.6162 9.0091 9.0091 9.2369 9.2369 9.5961 9.5961 k = 0.0750 0.0433 0.1225 ( 9081 PWs) bands (ev): -41.2142 -41.2142 -40.5012 -40.5012 -40.4954 -40.4954 -17.4597 -17.4597 -17.4594 -17.4594 -14.4941 -14.4941 -14.4802 -14.4802 -14.4796 -14.4796 -4.5955 -4.5955 4.1149 4.1149 5.5294 5.5294 6.2616 6.2616 7.5693 7.5693 8.9803 8.9803 9.1809 9.1809 9.5166 9.5166 k = 0.0675 0.0390 0.1102 ( 9081 PWs) bands (ev): -41.2142 -41.2142 -40.5012 -40.5012 -40.4954 -40.4954 -17.4598 -17.4598 -17.4595 -17.4595 -14.4942 -14.4942 -14.4802 -14.4802 -14.4797 -14.4797 -4.6063 -4.6063 4.1825 4.1825 5.6316 5.6316 6.2935 6.2935 7.5166 7.5166 8.9540 8.9540 9.1247 9.1247 9.4262 9.4262 k = 0.0600 0.0346 0.0980 ( 9087 PWs) bands (ev): -41.2143 -41.2143 -40.5012 -40.5012 -40.4953 -40.4953 -17.4598 -17.4598 -17.4596 -17.4596 -14.4944 -14.4944 -14.4802 -14.4802 -14.4798 -14.4798 -4.6161 -4.6161 4.2443 4.2443 5.7362 5.7362 6.3251 6.3251 7.4577 7.4577 8.9303 8.9303 9.0699 9.0699 9.3310 9.3310 k = 0.0525 0.0303 0.0857 ( 9079 PWs) bands (ev): -41.2143 -41.2143 -40.5013 -40.5013 -40.4953 -40.4953 -17.4598 -17.4598 -17.4596 -17.4596 -14.4945 -14.4945 -14.4802 -14.4802 -14.4799 -14.4799 -4.6247 -4.6247 4.2998 4.2998 5.8429 5.8429 6.3559 6.3559 7.3921 7.3921 8.9091 8.9091 9.0178 9.0178 9.2369 9.2369 k = 0.0450 0.0260 0.0735 ( 9093 PWs) bands (ev): -41.2143 -41.2143 -40.5013 -40.5013 -40.4953 -40.4953 -17.4598 -17.4598 -17.4597 -17.4597 -14.4946 -14.4946 -14.4802 -14.4802 -14.4800 -14.4800 -4.6323 -4.6323 4.3485 4.3485 5.9513 5.9513 6.3852 6.3852 7.3196 7.3196 8.8902 8.8902 8.9698 8.9698 9.1490 9.1490 k = 0.0375 0.0217 0.0612 ( 9105 PWs) bands (ev): -41.2143 -41.2143 -40.5013 -40.5013 -40.4953 -40.4953 -17.4598 -17.4598 -17.4597 -17.4597 -14.4947 -14.4947 -14.4802 -14.4802 -14.4801 -14.4801 -4.6388 -4.6388 4.3900 4.3900 6.0608 6.0608 6.4123 6.4123 7.2407 7.2407 8.8735 8.8735 8.9270 8.9270 9.0711 9.0711 k = 0.0300 0.0173 0.0490 ( 9121 PWs) bands (ev): -41.2143 -41.2143 -40.5013 -40.5013 -40.4953 -40.4953 -17.4599 -17.4599 -17.4598 -17.4598 -14.4948 -14.4948 -14.4802 -14.4802 -14.4801 -14.4801 -4.6441 -4.6441 4.4241 4.4241 6.1698 6.1698 6.4362 6.4362 7.1565 7.1565 8.8586 8.8586 8.8904 8.8904 9.0061 9.0061 k = 0.0225 0.0130 0.0367 ( 9135 PWs) bands (ev): -41.2143 -41.2143 -40.5014 -40.5014 -40.4953 -40.4953 -17.4599 -17.4599 -17.4598 -17.4598 -14.4948 -14.4948 -14.4802 -14.4802 -14.4802 -14.4802 -4.6483 -4.6483 4.4507 4.4507 6.2759 6.2759 6.4560 6.4560 7.0695 7.0695 8.8451 8.8451 8.8609 8.8609 8.9560 8.9560 k = 0.0150 0.0087 0.0245 ( 9161 PWs) bands (ev): -41.2143 -41.2143 -40.5014 -40.5014 -40.4953 -40.4953 -17.4599 -17.4599 -17.4599 -17.4599 -14.4949 -14.4949 -14.4802 -14.4802 -14.4802 -14.4802 -4.6513 -4.6513 4.4697 4.4697 6.3737 6.3737 6.4709 6.4709 6.9851 6.9851 8.8331 8.8331 8.8391 8.8391 8.9221 8.9221 k = 0.0075 0.0043 0.0122 ( 9185 PWs) bands (ev): -41.2143 -41.2143 -40.5014 -40.5014 -40.4953 -40.4953 -17.4599 -17.4599 -17.4599 -17.4599 -14.4949 -14.4949 -14.4802 -14.4802 -14.4802 -14.4802 -4.6530 -4.6530 4.4811 4.4811 6.4511 6.4511 6.4801 6.4801 6.9156 6.9156 8.8243 8.8243 8.8256 8.8256 8.9034 8.9034 k = 0.0000 0.0000 0.0000 ( 9185 PWs) bands (ev): -41.2143 -41.2143 -40.5014 -40.5014 -40.4953 -40.4953 -17.4599 -17.4599 -17.4599 -17.4599 -14.4949 -14.4949 -14.4802 -14.4802 -14.4802 -14.4802 -4.6536 -4.6536 4.4849 4.4849 6.4832 6.4832 6.4832 6.4832 6.8861 6.8861 8.8210 8.8210 8.8210 8.8210 8.8975 8.8975 k = 0.0000 0.0000 0.0000 ( 9185 PWs) bands (ev): -41.2143 -41.2143 -40.5014 -40.5014 -40.4953 -40.4953 -17.4599 -17.4599 -17.4599 -17.4599 -14.4949 -14.4949 -14.4802 -14.4802 -14.4802 -14.4802 -4.6536 -4.6536 4.4849 4.4849 6.4832 6.4832 6.4832 6.4832 6.8861 6.8861 8.8210 8.8210 8.8210 8.8210 8.8975 8.8975 k = 0.0122 0.0070 0.0050 ( 9185 PWs) bands (ev): -41.2143 -41.2143 -40.5014 -40.5014 -40.4953 -40.4953 -17.4599 -17.4599 -17.4599 -17.4599 -14.4949 -14.4949 -14.4802 -14.4802 -14.4802 -14.4802 -4.6531 -4.6531 4.4812 4.4812 6.4504 6.4504 6.4812 6.4812 6.9153 6.9153 8.8247 8.8247 8.8252 8.8252 8.9033 8.9033 k = 0.0244 0.0141 0.0100 ( 9167 PWs) bands (ev): -41.2143 -41.2143 -40.5014 -40.5014 -40.4953 -40.4953 -17.4599 -17.4599 -17.4599 -17.4599 -14.4949 -14.4949 -14.4802 -14.4802 -14.4802 -14.4802 -4.6513 -4.6513 4.4698 4.4698 6.3715 6.3715 6.4751 6.4751 6.9832 6.9832 8.8358 8.8358 8.8366 8.8366 8.9216 8.9216 k = 0.0366 0.0211 0.0149 ( 9116 PWs) bands (ev): -41.2143 -41.2143 -40.5013 -40.5013 -40.4953 -40.4953 -17.4599 -17.4599 -17.4598 -17.4598 -14.4948 -14.4948 -14.4802 -14.4802 -14.4802 -14.4802 -4.6483 -4.6483 4.4508 4.4508 6.2722 6.2722 6.4651 6.4651 7.0640 7.0640 8.8529 8.8529 8.8539 8.8539 8.9546 8.9546 k = 0.0488 0.0282 0.0199 ( 9104 PWs) bands (ev): -41.2143 -41.2143 -40.5013 -40.5013 -40.4953 -40.4953 -17.4599 -17.4599 -17.4598 -17.4598 -14.4948 -14.4948 -14.4802 -14.4802 -14.4801 -14.4801 -4.6442 -4.6442 4.4241 4.4241 6.1654 6.1654 6.4515 6.4515 7.1452 7.1452 8.8721 8.8721 8.8785 8.8785 9.0040 9.0040 k = 0.0610 0.0352 0.0249 ( 9101 PWs) bands (ev): -41.2143 -41.2143 -40.5013 -40.5013 -40.4953 -40.4953 -17.4598 -17.4598 -17.4597 -17.4597 -14.4947 -14.4947 -14.4802 -14.4802 -14.4800 -14.4800 -4.6389 -4.6389 4.3895 4.3895 6.0569 6.0569 6.4345 6.4345 7.2210 7.2210 8.8932 8.8932 8.9088 8.9088 9.0698 9.0698 k = 0.0732 0.0422 0.0299 ( 9089 PWs) bands (ev): -41.2143 -41.2143 -40.5013 -40.5013 -40.4953 -40.4953 -17.4598 -17.4598 -17.4597 -17.4597 -14.4946 -14.4946 -14.4802 -14.4802 -14.4800 -14.4800 -4.6325 -4.6325 4.3469 4.3469 5.9500 5.9500 6.4146 6.4146 7.2889 7.2889 8.9159 8.9159 8.9438 8.9438 9.1508 9.1508 k = 0.0854 0.0493 0.0349 ( 9089 PWs) bands (ev): -41.2143 -41.2143 -40.5013 -40.5013 -40.4953 -40.4953 -17.4598 -17.4598 -17.4596 -17.4596 -14.4945 -14.4945 -14.4803 -14.4803 -14.4799 -14.4799 -4.6250 -4.6250 4.2963 4.2963 5.8467 5.8467 6.3921 6.3921 7.3480 7.3480 8.9396 8.9396 8.9819 8.9819 9.2454 9.2454 k = 0.0976 0.0563 0.0398 ( 9101 PWs) bands (ev): -41.2143 -41.2143 -40.5012 -40.5012 -40.4954 -40.4954 -17.4598 -17.4598 -17.4595 -17.4595 -14.4944 -14.4944 -14.4803 -14.4803 -14.4798 -14.4798 -4.6164 -4.6164 4.2377 4.2377 5.7483 5.7483 6.3674 6.3674 7.3981 7.3981 8.9632 8.9632 9.0214 9.0214 9.3514 9.3514 k = 0.1098 0.0634 0.0448 ( 9074 PWs) bands (ev): -41.2142 -41.2142 -40.5012 -40.5012 -40.4954 -40.4954 -17.4598 -17.4598 -17.4595 -17.4595 -14.4942 -14.4942 -14.4803 -14.4803 -14.4796 -14.4796 -4.6068 -4.6068 4.1714 4.1714 5.6557 5.6557 6.3410 6.3410 7.4396 7.4396 8.9854 8.9854 9.0598 9.0598 9.4663 9.4663 k = 0.1220 0.0704 0.0498 ( 9080 PWs) bands (ev): -41.2142 -41.2142 -40.5012 -40.5012 -40.4954 -40.4954 -17.4598 -17.4598 -17.4594 -17.4594 -14.4941 -14.4941 -14.4803 -14.4803 -14.4795 -14.4795 -4.5961 -4.5961 4.0978 4.0978 5.5694 5.5694 6.3133 6.3133 7.4735 7.4735 9.0042 9.0042 9.0940 9.0940 9.5873 9.5873 k = 0.1341 0.0774 0.0548 ( 9080 PWs) bands (ev): -41.2142 -41.2142 -40.5011 -40.5011 -40.4955 -40.4955 -17.4598 -17.4598 -17.4593 -17.4593 -14.4939 -14.4939 -14.4803 -14.4803 -14.4794 -14.4794 -4.5845 -4.5845 4.0174 4.0174 5.4896 5.4896 6.2846 6.2846 7.5005 7.5005 9.0175 9.0175 9.1202 9.1202 9.7108 9.7108 k = 0.1463 0.0845 0.0597 ( 9077 PWs) bands (ev): -41.2142 -41.2142 -40.5011 -40.5011 -40.4955 -40.4955 -17.4597 -17.4597 -17.4592 -17.4592 -14.4938 -14.4938 -14.4803 -14.4803 -14.4792 -14.4792 -4.5720 -4.5720 3.9312 3.9312 5.4161 5.4161 6.2552 6.2552 7.5218 7.5218 9.0231 9.0231 9.1347 9.1347 9.8320 9.8320 k = 0.1585 0.0915 0.0647 ( 9072 PWs) bands (ev): -41.2142 -41.2142 -40.5010 -40.5010 -40.4956 -40.4956 -17.4597 -17.4597 -17.4591 -17.4591 -14.4936 -14.4936 -14.4803 -14.4803 -14.4791 -14.4791 -4.5585 -4.5585 3.8399 3.8399 5.3486 5.3486 6.2254 6.2254 7.5381 7.5381 9.0195 9.0195 9.1345 9.1345 9.9397 9.9397 k = 0.1707 0.0986 0.0697 ( 9075 PWs) bands (ev): -41.2142 -41.2142 -40.5010 -40.5010 -40.4956 -40.4956 -17.4597 -17.4597 -17.4589 -17.4589 -14.4934 -14.4934 -14.4803 -14.4803 -14.4789 -14.4789 -4.5443 -4.5443 3.7445 3.7445 5.2868 5.2868 6.1956 6.1956 7.5504 7.5504 9.0056 9.0056 9.1186 9.1186 10.0095 10.0095 k = 0.1829 0.1056 0.0747 ( 9072 PWs) bands (ev): -41.2142 -41.2142 -40.5009 -40.5009 -40.4957 -40.4957 -17.4597 -17.4597 -17.4588 -17.4588 -14.4932 -14.4932 -14.4803 -14.4803 -14.4787 -14.4787 -4.5293 -4.5293 3.6461 3.6461 5.2300 5.2300 6.1659 6.1659 7.5592 7.5592 8.9819 8.9819 9.0882 9.0882 10.0541 10.0541 k = 0.1951 0.1127 0.0797 ( 9060 PWs) bands (ev): -41.2142 -41.2142 -40.5008 -40.5008 -40.4958 -40.4958 -17.4597 -17.4597 -17.4587 -17.4587 -14.4931 -14.4931 -14.4803 -14.4803 -14.4786 -14.4786 -4.5136 -4.5136 3.5455 3.5455 5.1779 5.1779 6.1366 6.1366 7.5653 7.5653 8.9494 8.9494 9.0462 9.0462 10.1015 10.1015 k = 0.2073 0.1197 0.0846 ( 9060 PWs) bands (ev): -41.2142 -41.2142 -40.5008 -40.5008 -40.4958 -40.4958 -17.4596 -17.4596 -17.4586 -17.4586 -14.4929 -14.4929 -14.4803 -14.4803 -14.4784 -14.4784 -4.4973 -4.4973 3.4437 3.4437 5.1299 5.1299 6.1079 6.1079 7.5690 7.5690 8.9097 8.9097 8.9955 8.9955 10.1574 10.1574 k = 0.2195 0.1267 0.0896 ( 9060 PWs) bands (ev): -41.2142 -41.2142 -40.5007 -40.5007 -40.4959 -40.4959 -17.4596 -17.4596 -17.4584 -17.4584 -14.4927 -14.4927 -14.4803 -14.4803 -14.4782 -14.4782 -4.4805 -4.4805 3.3416 3.3416 5.0856 5.0856 6.0798 6.0798 7.5709 7.5709 8.8647 8.8647 8.9390 8.9390 10.2213 10.2213 k = 0.2317 0.1338 0.0946 ( 9072 PWs) bands (ev): -41.2142 -41.2142 -40.5006 -40.5006 -40.4960 -40.4960 -17.4596 -17.4596 -17.4583 -17.4583 -14.4925 -14.4925 -14.4803 -14.4803 -14.4780 -14.4780 -4.4632 -4.4632 3.2397 3.2397 5.0445 5.0445 6.0526 6.0526 7.5713 7.5713 8.8161 8.8161 8.8789 8.8789 10.2914 10.2914 k = 0.2439 0.1408 0.0996 ( 9078 PWs) bands (ev): -41.2142 -41.2142 -40.5005 -40.5005 -40.4961 -40.4961 -17.4596 -17.4596 -17.4582 -17.4582 -14.4923 -14.4923 -14.4803 -14.4803 -14.4778 -14.4778 -4.4456 -4.4456 3.1389 3.1389 5.0065 5.0065 6.0263 6.0263 7.5704 7.5704 8.7651 8.7651 8.8168 8.8168 10.3656 10.3656 k = 0.2561 0.1479 0.1046 ( 9072 PWs) bands (ev): -41.2141 -41.2141 -40.5005 -40.5005 -40.4962 -40.4962 -17.4596 -17.4596 -17.4580 -17.4580 -14.4921 -14.4921 -14.4803 -14.4803 -14.4776 -14.4776 -4.4276 -4.4276 3.0397 3.0397 4.9711 4.9711 6.0010 6.0010 7.5686 7.5686 8.7130 8.7130 8.7541 8.7541 10.4416 10.4416 k = 0.2683 0.1549 0.1095 ( 9066 PWs) bands (ev): -41.2141 -41.2141 -40.5004 -40.5004 -40.4962 -40.4962 -17.4595 -17.4595 -17.4579 -17.4579 -14.4919 -14.4919 -14.4803 -14.4803 -14.4774 -14.4774 -4.4095 -4.4095 2.9426 2.9426 4.9381 4.9381 5.9769 5.9769 7.5661 7.5661 8.6606 8.6606 8.6916 8.6916 10.5170 10.5170 k = 0.2805 0.1619 0.1145 ( 9054 PWs) bands (ev): -41.2141 -41.2141 -40.5003 -40.5003 -40.4963 -40.4963 -17.4595 -17.4595 -17.4578 -17.4578 -14.4917 -14.4917 -14.4803 -14.4803 -14.4772 -14.4772 -4.3913 -4.3913 2.8481 2.8481 4.9075 4.9075 5.9539 5.9539 7.5630 7.5630 8.6087 8.6087 8.6301 8.6301 10.5896 10.5896 k = 0.2927 0.1690 0.1195 ( 9042 PWs) bands (ev): -41.2141 -41.2141 -40.5002 -40.5002 -40.4964 -40.4964 -17.4595 -17.4595 -17.4576 -17.4576 -14.4915 -14.4915 -14.4802 -14.4802 -14.4770 -14.4770 -4.3732 -4.3732 2.7566 2.7566 4.8789 4.8789 5.9321 5.9321 7.5595 7.5595 8.5578 8.5578 8.5702 8.5702 10.6580 10.6580 k = 0.3049 0.1760 0.1245 ( 9048 PWs) bands (ev): -41.2141 -41.2141 -40.5001 -40.5001 -40.4965 -40.4965 -17.4595 -17.4595 -17.4575 -17.4575 -14.4914 -14.4914 -14.4802 -14.4802 -14.4769 -14.4769 -4.3552 -4.3552 2.6684 2.6684 4.8524 4.8524 5.9116 5.9116 7.5557 7.5557 8.5083 8.5083 8.5122 8.5122 10.7211 10.7211 k = 0.3171 0.1831 0.1294 ( 9054 PWs) bands (ev): -41.2141 -41.2141 -40.5000 -40.5000 -40.4966 -40.4966 -17.4594 -17.4594 -17.4574 -17.4574 -14.4912 -14.4912 -14.4802 -14.4802 -14.4767 -14.4767 -4.3375 -4.3375 2.5840 2.5840 4.8277 4.8277 5.8924 5.8924 7.5518 7.5518 8.4565 8.4565 8.4608 8.4608 10.7789 10.7789 k = 0.3293 0.1901 0.1344 ( 9048 PWs) bands (ev): -41.2141 -41.2141 -40.4999 -40.4999 -40.4967 -40.4967 -17.4594 -17.4594 -17.4572 -17.4572 -14.4910 -14.4910 -14.4802 -14.4802 -14.4765 -14.4765 -4.3201 -4.3201 2.5036 2.5036 4.8049 4.8049 5.8745 5.8745 7.5477 7.5477 8.4034 8.4034 8.4153 8.4153 10.8315 10.8315 k = 0.3415 0.1971 0.1394 ( 9048 PWs) bands (ev): -41.2141 -41.2141 -40.4998 -40.4998 -40.4968 -40.4968 -17.4594 -17.4594 -17.4571 -17.4571 -14.4909 -14.4909 -14.4802 -14.4802 -14.4763 -14.4763 -4.3033 -4.3033 2.4275 2.4275 4.7839 4.7839 5.8578 5.8578 7.5437 7.5437 8.3532 8.3532 8.3723 8.3723 10.8792 10.8792 k = 0.3537 0.2042 0.1444 ( 9060 PWs) bands (ev): -41.2141 -41.2141 -40.4997 -40.4997 -40.4969 -40.4969 -17.4594 -17.4594 -17.4570 -17.4570 -14.4908 -14.4908 -14.4801 -14.4801 -14.4762 -14.4762 -4.2871 -4.2871 2.3559 2.3559 4.7645 4.7645 5.8425 5.8425 7.5398 7.5398 8.3060 8.3060 8.3318 8.3318 10.9226 10.9226 k = 0.3659 0.2112 0.1494 ( 9057 PWs) bands (ev): -41.2141 -41.2141 -40.4996 -40.4996 -40.4971 -40.4971 -17.4594 -17.4594 -17.4569 -17.4569 -14.4906 -14.4906 -14.4801 -14.4801 -14.4760 -14.4760 -4.2716 -4.2716 2.2892 2.2892 4.7468 4.7468 5.8285 5.8285 7.5361 7.5361 8.2621 8.2621 8.2941 8.2941 10.9618 10.9618 k = 0.3780 0.2183 0.1543 ( 9033 PWs) bands (ev): -41.2140 -41.2140 -40.4995 -40.4995 -40.4972 -40.4972 -17.4594 -17.4594 -17.4568 -17.4568 -14.4905 -14.4905 -14.4801 -14.4801 -14.4759 -14.4759 -4.2570 -4.2570 2.2275 2.2275 4.7308 4.7308 5.8158 5.8158 7.5325 7.5325 8.2215 8.2215 8.2593 8.2593 10.9972 10.9972 k = 0.3902 0.2253 0.1593 ( 9033 PWs) bands (ev): -41.2140 -41.2140 -40.4994 -40.4994 -40.4973 -40.4973 -17.4593 -17.4593 -17.4567 -17.4567 -14.4904 -14.4904 -14.4800 -14.4800 -14.4758 -14.4758 -4.2433 -4.2433 2.1710 2.1710 4.7163 4.7163 5.8043 5.8043 7.5291 7.5291 8.1844 8.1844 8.2275 8.2275 11.0289 11.0289 k = 0.4024 0.2323 0.1643 ( 9030 PWs) bands (ev): -41.2140 -41.2140 -40.4993 -40.4993 -40.4974 -40.4974 -17.4593 -17.4593 -17.4566 -17.4566 -14.4903 -14.4903 -14.4800 -14.4800 -14.4757 -14.4757 -4.2308 -4.2308 2.1200 2.1200 4.7034 4.7034 5.7941 5.7941 7.5260 7.5260 8.1509 8.1509 8.1988 8.1988 11.0571 11.0571 k = 0.4146 0.2394 0.1693 ( 9030 PWs) bands (ev): -41.2140 -41.2140 -40.4991 -40.4991 -40.4975 -40.4975 -17.4593 -17.4593 -17.4566 -17.4566 -14.4902 -14.4902 -14.4800 -14.4800 -14.4756 -14.4756 -4.2194 -4.2194 2.0745 2.0745 4.6921 4.6921 5.7852 5.7852 7.5233 7.5233 8.1211 8.1211 8.1733 8.1733 11.0818 11.0818 k = 0.4268 0.2464 0.1743 ( 9036 PWs) bands (ev): -41.2140 -41.2140 -40.4990 -40.4990 -40.4976 -40.4976 -17.4593 -17.4593 -17.4565 -17.4565 -14.4902 -14.4902 -14.4800 -14.4800 -14.4755 -14.4755 -4.2094 -4.2094 2.0348 2.0348 4.6823 4.6823 5.7775 5.7775 7.5208 7.5208 8.0952 8.0952 8.1511 8.1511 11.1032 11.1032 k = 0.4390 0.2535 0.1792 ( 9033 PWs) bands (ev): -41.2140 -41.2140 -40.4989 -40.4989 -40.4977 -40.4977 -17.4593 -17.4593 -17.4564 -17.4564 -14.4901 -14.4901 -14.4799 -14.4799 -14.4754 -14.4754 -4.2007 -4.2007 2.0010 2.0010 4.6740 4.6740 5.7710 5.7710 7.5187 7.5187 8.0731 8.0731 8.1322 8.1322 11.1212 11.1212 k = 0.4512 0.2605 0.1842 ( 9027 PWs) bands (ev): -41.2140 -41.2140 -40.4988 -40.4988 -40.4978 -40.4978 -17.4593 -17.4593 -17.4564 -17.4564 -14.4901 -14.4901 -14.4799 -14.4799 -14.4753 -14.4753 -4.1935 -4.1935 1.9731 1.9731 4.6673 4.6673 5.7657 5.7657 7.5169 7.5169 8.0549 8.0549 8.1166 8.1166 11.1359 11.1359 k = 0.4634 0.2676 0.1892 ( 9021 PWs) bands (ev): -41.2140 -41.2140 -40.4987 -40.4987 -40.4980 -40.4980 -17.4593 -17.4593 -17.4564 -17.4564 -14.4900 -14.4900 -14.4799 -14.4799 -14.4753 -14.4753 -4.1878 -4.1878 1.9514 1.9514 4.6620 4.6620 5.7616 5.7616 7.5156 7.5156 8.0407 8.0407 8.1045 8.1045 11.1474 11.1474 k = 0.4756 0.2746 0.1942 ( 9006 PWs) bands (ev): -41.2140 -41.2140 -40.4986 -40.4986 -40.4981 -40.4981 -17.4593 -17.4593 -17.4563 -17.4563 -14.4900 -14.4900 -14.4799 -14.4799 -14.4752 -14.4752 -4.1837 -4.1837 1.9358 1.9358 4.6583 4.6583 5.7587 5.7587 7.5146 7.5146 8.0306 8.0306 8.0959 8.0959 11.1555 11.1555 k = 0.4878 0.2816 0.1991 ( 9006 PWs) bands (ev): -41.2140 -41.2140 -40.4985 -40.4985 -40.4982 -40.4982 -17.4593 -17.4593 -17.4563 -17.4563 -14.4900 -14.4900 -14.4799 -14.4799 -14.4752 -14.4752 -4.1812 -4.1812 1.9264 1.9264 4.6560 4.6560 5.7570 5.7570 7.5140 7.5140 8.0245 8.0245 8.0906 8.0906 11.1604 11.1604 k = 0.5000 0.2887 0.2041 ( 9030 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4593 -17.4593 -17.4563 -17.4563 -14.4900 -14.4900 -14.4799 -14.4799 -14.4752 -14.4752 -4.1804 -4.1804 1.9233 1.9233 4.6553 4.6553 5.7564 5.7564 7.5138 7.5138 8.0224 8.0224 8.0889 8.0889 11.1621 11.1621 k = 0.5000 0.2887 0.2041 ( 9030 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4593 -17.4593 -17.4563 -17.4563 -14.4900 -14.4900 -14.4799 -14.4799 -14.4752 -14.4752 -4.1804 -4.1804 1.9233 1.9233 4.6553 4.6553 5.7564 5.7564 7.5138 7.5138 8.0224 8.0224 8.0889 8.0889 11.1621 11.1621 k = 0.5043 0.2762 0.2112 ( 9008 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4982 -40.4982 -17.4593 -17.4593 -17.4563 -17.4563 -14.4900 -14.4900 -14.4799 -14.4799 -14.4752 -14.4752 -4.1801 -4.1801 1.9242 1.9242 4.6502 4.6502 5.7469 5.7469 7.5226 7.5226 8.0256 8.0256 8.0945 8.0945 11.1661 11.1661 k = 0.5086 0.2638 0.2182 ( 9006 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4982 -40.4982 -17.4593 -17.4593 -17.4563 -17.4563 -14.4899 -14.4899 -14.4799 -14.4799 -14.4752 -14.4752 -4.1790 -4.1790 1.9268 1.9268 4.6349 4.6349 5.7194 5.7194 7.5473 7.5473 8.0348 8.0348 8.1121 8.1121 11.1780 11.1780 k = 0.5129 0.2513 0.2252 ( 9014 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4592 -17.4592 -17.4563 -17.4563 -14.4899 -14.4899 -14.4798 -14.4798 -14.4752 -14.4752 -4.1772 -4.1772 1.9312 1.9312 4.6098 4.6098 5.6761 5.6761 7.5834 7.5834 8.0504 8.0504 8.1436 8.1436 11.1979 11.1979 k = 0.5172 0.2389 0.2323 ( 9015 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4592 -17.4592 -17.4563 -17.4563 -14.4899 -14.4899 -14.4798 -14.4798 -14.4752 -14.4752 -4.1746 -4.1746 1.9374 1.9374 4.5752 4.5752 5.6203 5.6203 7.6236 7.6236 8.0748 8.0748 8.1901 8.1901 11.2253 11.2253 k = 0.5216 0.2265 0.2393 ( 9026 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4592 -17.4592 -17.4563 -17.4563 -14.4898 -14.4898 -14.4798 -14.4798 -14.4753 -14.4753 -4.1714 -4.1714 1.9453 1.9453 4.5318 4.5318 5.5553 5.5553 7.6600 7.6600 8.1120 8.1120 8.2516 8.2516 11.2600 11.2600 k = 0.5259 0.2140 0.2464 ( 9028 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4591 -17.4591 -17.4563 -17.4563 -14.4897 -14.4897 -14.4797 -14.4797 -14.4753 -14.4753 -4.1676 -4.1676 1.9548 1.9548 4.4804 4.4804 5.4841 5.4841 7.6861 7.6861 8.1649 8.1649 8.3283 8.3283 11.3016 11.3016 k = 0.5302 0.2016 0.2534 ( 9021 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4591 -17.4591 -17.4563 -17.4563 -14.4897 -14.4897 -14.4797 -14.4797 -14.4753 -14.4753 -4.1631 -4.1631 1.9661 1.9661 4.4217 4.4217 5.4092 5.4092 7.6994 7.6994 8.2332 8.2332 8.4196 8.4196 11.3494 11.3494 k = 0.5345 0.1891 0.2604 ( 9023 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4590 -17.4590 -17.4563 -17.4563 -14.4896 -14.4896 -14.4796 -14.4796 -14.4753 -14.4753 -4.1580 -4.1580 1.9790 1.9790 4.3567 4.3567 5.3325 5.3325 7.7009 7.7009 8.3141 8.3141 8.5247 8.5247 11.4025 11.4025 k = 0.5388 0.1767 0.2675 ( 9029 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4590 -17.4590 -17.4564 -17.4564 -14.4895 -14.4895 -14.4796 -14.4796 -14.4754 -14.4754 -4.1523 -4.1523 1.9934 1.9934 4.2863 4.2863 5.2554 5.2554 7.6930 7.6930 8.4045 8.4045 8.6417 8.6417 11.4595 11.4595 k = 0.5431 0.1642 0.2745 ( 9033 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4589 -17.4589 -17.4564 -17.4564 -14.4894 -14.4894 -14.4795 -14.4795 -14.4754 -14.4754 -4.1461 -4.1461 2.0094 2.0094 4.2116 4.2116 5.1791 5.1791 7.6782 7.6782 8.5020 8.5020 8.7687 8.7687 11.5181 11.5181 k = 0.5474 0.1518 0.2816 ( 9039 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4589 -17.4589 -17.4564 -17.4564 -14.4893 -14.4893 -14.4795 -14.4795 -14.4754 -14.4754 -4.1394 -4.1394 2.0268 2.0268 4.1336 4.1336 5.1042 5.1042 7.6583 7.6583 8.6053 8.6053 8.9033 8.9033 11.5739 11.5739 k = 0.5517 0.1394 0.2886 ( 9039 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4588 -17.4588 -17.4564 -17.4564 -14.4892 -14.4892 -14.4794 -14.4794 -14.4755 -14.4755 -4.1324 -4.1324 2.0455 2.0455 4.0532 4.0532 5.0313 5.0313 7.6345 7.6345 8.7136 8.7136 9.0436 9.0436 11.6176 11.6176 k = 0.5560 0.1269 0.2956 ( 9027 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4587 -17.4587 -17.4564 -17.4564 -14.4890 -14.4890 -14.4793 -14.4793 -14.4755 -14.4755 -4.1249 -4.1249 2.0655 2.0655 3.9715 3.9715 4.9607 4.9607 7.6079 7.6079 8.8262 8.8262 9.1880 9.1880 11.6319 11.6319 k = 0.5603 0.1145 0.3027 ( 9029 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4586 -17.4586 -17.4564 -17.4564 -14.4889 -14.4889 -14.4792 -14.4792 -14.4756 -14.4756 -4.1172 -4.1172 2.0866 2.0866 3.8895 3.8895 4.8925 4.8925 7.5790 7.5790 8.9426 8.9426 9.3348 9.3348 11.6002 11.6002 k = 0.5647 0.1020 0.3097 ( 9025 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4585 -17.4585 -17.4564 -17.4564 -14.4888 -14.4888 -14.4791 -14.4791 -14.4756 -14.4756 -4.1092 -4.1092 2.1086 2.1086 3.8079 3.8079 4.8269 4.8269 7.5485 7.5485 9.0623 9.0623 9.4828 9.4828 11.5293 11.5293 k = 0.5690 0.0896 0.3167 ( 9032 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4982 -40.4982 -17.4585 -17.4585 -17.4564 -17.4564 -14.4887 -14.4887 -14.4790 -14.4790 -14.4757 -14.4757 -4.1011 -4.1011 2.1314 2.1314 3.7277 3.7277 4.7641 4.7641 7.5167 7.5167 9.1846 9.1846 9.6307 9.6307 11.4381 11.4381 k = 0.5733 0.0771 0.3238 ( 9044 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4982 -40.4982 -17.4584 -17.4584 -17.4565 -17.4565 -14.4886 -14.4886 -14.4789 -14.4789 -14.4757 -14.4757 -4.0929 -4.0929 2.1547 2.1547 3.6497 3.6497 4.7040 4.7040 7.4839 7.4839 9.3090 9.3090 9.7770 9.7770 11.3393 11.3393 k = 0.5776 0.0647 0.3308 ( 9042 PWs) bands (ev): -41.2140 -41.2140 -40.4985 -40.4985 -40.4982 -40.4982 -17.4583 -17.4583 -17.4565 -17.4565 -14.4885 -14.4885 -14.4788 -14.4788 -14.4758 -14.4758 -4.0846 -4.0846 2.1782 2.1782 3.5748 3.5748 4.6467 4.6467 7.4505 7.4505 9.4348 9.4348 9.9201 9.9201 11.2396 11.2396 k = 0.5819 0.0523 0.3379 ( 9044 PWs) bands (ev): -41.2140 -41.2140 -40.4985 -40.4985 -40.4982 -40.4982 -17.4582 -17.4582 -17.4565 -17.4565 -14.4884 -14.4884 -14.4787 -14.4787 -14.4758 -14.4758 -4.0765 -4.0765 2.2017 2.2017 3.5036 3.5036 4.5922 4.5922 7.4166 7.4166 9.5612 9.5612 10.0576 10.0576 11.1435 11.1435 k = 0.5862 0.0398 0.3449 ( 9042 PWs) bands (ev): -41.2140 -41.2140 -40.4985 -40.4985 -40.4982 -40.4982 -17.4581 -17.4581 -17.4565 -17.4565 -14.4883 -14.4883 -14.4786 -14.4786 -14.4758 -14.4758 -4.0686 -4.0686 2.2246 2.2246 3.4372 3.4372 4.5406 4.5406 7.3825 7.3825 9.6873 9.6873 10.1852 10.1852 11.0560 11.0560 k = 0.5905 0.0274 0.3519 ( 9041 PWs) bands (ev): -41.2139 -41.2139 -40.4985 -40.4985 -40.4982 -40.4982 -17.4581 -17.4581 -17.4565 -17.4565 -14.4882 -14.4882 -14.4785 -14.4785 -14.4759 -14.4759 -4.0608 -4.0608 2.2466 2.2466 3.3761 3.3761 4.4918 4.4918 7.3484 7.3484 9.8121 9.8121 10.2953 10.2953 10.9849 10.9849 k = 0.5948 0.0149 0.3590 ( 9038 PWs) bands (ev): -41.2139 -41.2139 -40.4985 -40.4985 -40.4981 -40.4981 -17.4580 -17.4580 -17.4566 -17.4566 -14.4881 -14.4881 -14.4784 -14.4784 -14.4759 -14.4759 -4.0535 -4.0535 2.2671 2.2671 3.3214 3.3214 4.4460 4.4460 7.3143 7.3143 9.9342 9.9342 10.3737 10.3737 10.9443 10.9443 k = 0.5991 0.0025 0.3660 ( 9038 PWs) bands (ev): -41.2139 -41.2139 -40.4986 -40.4986 -40.4981 -40.4981 -17.4579 -17.4579 -17.4566 -17.4566 -14.4880 -14.4880 -14.4783 -14.4783 -14.4759 -14.4759 -4.0465 -4.0465 2.2855 2.2855 3.2739 3.2739 4.4031 4.4031 7.2805 7.2805 10.0520 10.0520 10.4032 10.4032 10.9511 10.9511 k = 0.6034-0.0100 0.3731 ( 9047 PWs) bands (ev): -41.2139 -41.2139 -40.4986 -40.4986 -40.4981 -40.4981 -17.4578 -17.4578 -17.4566 -17.4566 -14.4880 -14.4880 -14.4782 -14.4782 -14.4760 -14.4760 -4.0401 -4.0401 2.3012 2.3012 3.2342 3.2342 4.3633 4.3633 7.2470 7.2470 10.1628 10.1628 10.3836 10.3836 11.0059 11.0059 k = 0.6078-0.0224 0.3801 ( 9043 PWs) bands (ev): -41.2139 -41.2139 -40.4986 -40.4986 -40.4981 -40.4981 -17.4578 -17.4578 -17.4566 -17.4566 -14.4879 -14.4879 -14.4781 -14.4781 -14.4760 -14.4760 -4.0343 -4.0343 2.3138 2.3138 3.2032 3.2032 4.3265 4.3265 7.2141 7.2141 10.2545 10.2545 10.3433 10.3433 11.0892 11.0892 k = 0.6121-0.0348 0.3871 ( 9045 PWs) bands (ev): -41.2139 -41.2139 -40.4987 -40.4987 -40.4980 -40.4980 -17.4577 -17.4577 -17.4566 -17.4566 -14.4879 -14.4879 -14.4781 -14.4781 -14.4760 -14.4760 -4.0292 -4.0292 2.3229 2.3229 3.1814 3.1814 4.2929 4.2929 7.1818 7.1818 10.2394 10.2394 10.3850 10.3850 11.1824 11.1824 k = 0.6164-0.0473 0.3942 ( 9045 PWs) bands (ev): -41.2139 -41.2139 -40.4987 -40.4987 -40.4980 -40.4980 -17.4577 -17.4577 -17.4566 -17.4566 -14.4878 -14.4878 -14.4780 -14.4780 -14.4759 -14.4759 -4.0249 -4.0249 2.3285 2.3285 3.1688 3.1688 4.2624 4.2624 7.1502 7.1502 10.1671 10.1671 10.4670 10.4670 11.2737 11.2737 k = 0.6207-0.0597 0.4012 ( 9041 PWs) bands (ev): -41.2139 -41.2139 -40.4987 -40.4987 -40.4979 -40.4979 -17.4576 -17.4576 -17.4566 -17.4566 -14.4878 -14.4878 -14.4780 -14.4780 -14.4759 -14.4759 -4.0214 -4.0214 2.3307 2.3307 3.1653 3.1653 4.2351 4.2351 7.1196 7.1196 10.0880 10.0880 10.5418 10.5418 11.3556 11.3556 k = 0.6250-0.0722 0.4082 ( 9030 PWs) bands (ev): -41.2139 -41.2139 -40.4988 -40.4988 -40.4979 -40.4979 -17.4576 -17.4576 -17.4566 -17.4566 -14.4878 -14.4878 -14.4780 -14.4780 -14.4759 -14.4759 -4.0189 -4.0189 2.3301 2.3301 3.1705 3.1705 4.2112 4.2112 7.0899 7.0899 10.0078 10.0078 10.6055 10.6055 11.4234 11.4234 k = 0.6250-0.0722 0.4082 ( 9030 PWs) bands (ev): -41.2139 -41.2139 -40.4988 -40.4988 -40.4979 -40.4979 -17.4576 -17.4576 -17.4566 -17.4566 -14.4878 -14.4878 -14.4780 -14.4780 -14.4759 -14.4759 -4.0189 -4.0189 2.3301 2.3301 3.1705 3.1705 4.2112 4.2112 7.0899 7.0899 10.0078 10.0078 10.6055 10.6055 11.4234 11.4234 k = 0.6176-0.0679 0.4203 ( 9040 PWs) bands (ev): -41.2139 -41.2139 -40.4988 -40.4988 -40.4979 -40.4979 -17.4576 -17.4576 -17.4567 -17.4567 -14.4878 -14.4878 -14.4780 -14.4780 -14.4759 -14.4759 -4.0187 -4.0187 2.3305 2.3305 3.1714 3.1714 4.2059 4.2059 7.0981 7.0981 10.0084 10.0084 10.5831 10.5831 11.4468 11.4468 k = 0.6103-0.0637 0.4323 ( 9036 PWs) bands (ev): -41.2139 -41.2139 -40.4988 -40.4988 -40.4979 -40.4979 -17.4576 -17.4576 -17.4567 -17.4567 -14.4878 -14.4878 -14.4780 -14.4780 -14.4759 -14.4759 -4.0184 -4.0184 2.3318 2.3318 3.1741 3.1741 4.1904 4.1904 7.1222 7.1222 10.0101 10.0101 10.5231 10.5231 11.5101 11.5101 k = 0.6029-0.0594 0.4443 ( 9038 PWs) bands (ev): -41.2139 -41.2139 -40.4988 -40.4988 -40.4979 -40.4979 -17.4576 -17.4576 -17.4567 -17.4567 -14.4878 -14.4878 -14.4779 -14.4779 -14.4759 -14.4759 -4.0178 -4.0178 2.3338 2.3338 3.1787 3.1787 4.1653 4.1653 7.1615 7.1615 10.0114 10.0114 10.4404 10.4404 11.5988 11.5988 k = 0.5956-0.0552 0.4563 ( 9030 PWs) bands (ev): -41.2139 -41.2139 -40.4988 -40.4988 -40.4979 -40.4979 -17.4576 -17.4576 -17.4567 -17.4567 -14.4878 -14.4878 -14.4779 -14.4779 -14.4760 -14.4760 -4.0170 -4.0170 2.3365 2.3365 3.1850 3.1850 4.1318 4.1318 7.2149 7.2149 10.0089 10.0089 10.3497 10.3497 11.6992 11.6992 k = 0.5882-0.0509 0.4683 ( 9026 PWs) bands (ev): -41.2139 -41.2139 -40.4987 -40.4987 -40.4979 -40.4979 -17.4575 -17.4575 -17.4567 -17.4567 -14.4878 -14.4878 -14.4779 -14.4779 -14.4760 -14.4760 -4.0160 -4.0160 2.3400 2.3400 3.1930 3.1930 4.0910 4.0910 7.2810 7.2810 9.9937 9.9937 10.2670 10.2670 11.7916 11.7916 k = 0.5809-0.0467 0.4803 ( 9026 PWs) bands (ev): -41.2139 -41.2139 -40.4987 -40.4987 -40.4980 -40.4980 -17.4575 -17.4575 -17.4567 -17.4567 -14.4877 -14.4877 -14.4779 -14.4779 -14.4760 -14.4760 -4.0149 -4.0149 2.3441 2.3441 3.2027 3.2027 4.0446 4.0446 7.3579 7.3579 9.9499 9.9499 10.2126 10.2126 11.8115 11.8115 k = 0.5735-0.0425 0.4923 ( 9020 PWs) bands (ev): -41.2139 -41.2139 -40.4987 -40.4987 -40.4980 -40.4980 -17.4575 -17.4575 -17.4567 -17.4567 -14.4877 -14.4877 -14.4778 -14.4778 -14.4761 -14.4761 -4.0136 -4.0136 2.3486 2.3486 3.2140 3.2140 3.9940 3.9940 7.4441 7.4441 9.8714 9.8714 10.1957 10.1957 11.7420 11.7420 k = 0.5662-0.0382 0.5043 ( 9026 PWs) bands (ev): -41.2139 -41.2139 -40.4987 -40.4987 -40.4980 -40.4980 -17.4575 -17.4575 -17.4567 -17.4567 -14.4877 -14.4877 -14.4778 -14.4778 -14.4761 -14.4761 -4.0122 -4.0122 2.3536 2.3536 3.2268 3.2268 3.9407 3.9407 7.5375 7.5375 9.7717 9.7717 10.2047 10.2047 11.6489 11.6489 k = 0.5588-0.0340 0.5163 ( 9016 PWs) bands (ev): -41.2139 -41.2139 -40.4986 -40.4986 -40.4980 -40.4980 -17.4574 -17.4574 -17.4567 -17.4567 -14.4876 -14.4876 -14.4777 -14.4777 -14.4762 -14.4762 -4.0107 -4.0107 2.3589 2.3589 3.2410 3.2410 3.8862 3.8862 7.6363 7.6363 9.6639 9.6639 10.2284 10.2284 11.5492 11.5492 k = 0.5515-0.0297 0.5283 ( 9019 PWs) bands (ev): -41.2139 -41.2139 -40.4986 -40.4986 -40.4981 -40.4981 -17.4574 -17.4574 -17.4568 -17.4568 -14.4876 -14.4876 -14.4777 -14.4777 -14.4762 -14.4762 -4.0093 -4.0093 2.3642 2.3642 3.2563 3.2563 3.8320 3.8320 7.7383 7.7383 9.5543 9.5543 10.2620 10.2620 11.4467 11.4467 k = 0.5441-0.0255 0.5403 ( 9009 PWs) bands (ev): -41.2139 -41.2139 -40.4986 -40.4986 -40.4981 -40.4981 -17.4574 -17.4574 -17.4568 -17.4568 -14.4876 -14.4876 -14.4776 -14.4776 -14.4763 -14.4763 -4.0078 -4.0078 2.3695 2.3695 3.2724 3.2724 3.7794 3.7794 7.8413 7.8413 9.4464 9.4464 10.3040 10.3040 11.3431 11.3431 k = 0.5368-0.0212 0.5523 ( 9007 PWs) bands (ev): -41.2139 -41.2139 -40.4985 -40.4985 -40.4981 -40.4981 -17.4573 -17.4573 -17.4568 -17.4568 -14.4876 -14.4876 -14.4775 -14.4775 -14.4763 -14.4763 -4.0064 -4.0064 2.3745 2.3745 3.2888 3.2888 3.7301 3.7301 7.9426 7.9426 9.3430 9.3430 10.3537 10.3537 11.2392 11.2392 k = 0.5294-0.0170 0.5643 ( 9009 PWs) bands (ev): -41.2139 -41.2139 -40.4985 -40.4985 -40.4982 -40.4982 -17.4573 -17.4573 -17.4568 -17.4568 -14.4875 -14.4875 -14.4775 -14.4775 -14.4764 -14.4764 -4.0051 -4.0051 2.3790 2.3790 3.3049 3.3049 3.6855 3.6855 8.0387 8.0387 9.2470 9.2470 10.4114 10.4114 11.1356 11.1356 k = 0.5221-0.0127 0.5764 ( 9011 PWs) bands (ev): -41.2139 -41.2139 -40.4985 -40.4985 -40.4982 -40.4982 -17.4573 -17.4573 -17.4569 -17.4569 -14.4875 -14.4875 -14.4774 -14.4774 -14.4765 -14.4765 -4.0040 -4.0040 2.3828 2.3828 3.3197 3.3197 3.6475 3.6475 8.1251 8.1251 9.1622 9.1622 10.4773 10.4773 11.0327 11.0327 k = 0.5147-0.0085 0.5884 ( 9011 PWs) bands (ev): -41.2139 -41.2139 -40.4984 -40.4984 -40.4982 -40.4982 -17.4573 -17.4573 -17.4569 -17.4569 -14.4875 -14.4875 -14.4774 -14.4774 -14.4765 -14.4765 -4.0032 -4.0032 2.3857 2.3857 3.3316 3.3316 3.6183 3.6183 8.1954 8.1954 9.0940 9.0940 10.5519 10.5519 10.9307 10.9307 k = 0.5074-0.0042 0.6004 ( 9003 PWs) bands (ev): -41.2139 -41.2139 -40.4984 -40.4984 -40.4983 -40.4983 -17.4572 -17.4572 -17.4569 -17.4569 -14.4875 -14.4875 -14.4773 -14.4773 -14.4765 -14.4765 -4.0026 -4.0026 2.3875 2.3875 3.3392 3.3392 3.6000 3.6000 8.2421 8.2421 9.0491 9.0491 10.6356 10.6356 10.8302 10.8302 k = 0.5000 0.0000 0.6124 ( 8972 PWs) bands (ev): -41.2139 -41.2139 -40.4983 -40.4983 -40.4983 -40.4983 -17.4572 -17.4572 -17.4569 -17.4569 -14.4875 -14.4875 -14.4773 -14.4773 -14.4765 -14.4765 -4.0024 -4.0024 2.3881 2.3881 3.3416 3.3416 3.5939 3.5939 8.2584 8.2584 9.0336 9.0336 10.7182 10.7182 10.7418 10.7418 k = 0.5000 0.0000 0.6124 ( 8972 PWs) bands (ev): -41.2139 -41.2139 -40.4983 -40.4983 -40.4983 -40.4983 -17.4572 -17.4572 -17.4569 -17.4569 -14.4875 -14.4875 -14.4773 -14.4773 -14.4765 -14.4765 -4.0024 -4.0024 2.3881 2.3881 3.3416 3.3416 3.5939 3.5939 8.2584 8.2584 9.0336 9.0336 10.7182 10.7182 10.7418 10.7418 k = 0.5000 0.0085 0.6004 ( 9008 PWs) bands (ev): -41.2139 -41.2139 -40.4983 -40.4983 -40.4983 -40.4983 -17.4572 -17.4572 -17.4569 -17.4569 -14.4875 -14.4875 -14.4774 -14.4774 -14.4765 -14.4765 -4.0028 -4.0028 2.3876 2.3876 3.3371 3.3371 3.6032 3.6032 8.2570 8.2570 9.0304 9.0304 10.7204 10.7204 10.7479 10.7479 k = 0.5000 0.0170 0.5884 ( 9010 PWs) bands (ev): -41.2139 -41.2139 -40.4983 -40.4983 -40.4983 -40.4983 -17.4573 -17.4573 -17.4569 -17.4569 -14.4875 -14.4875 -14.4774 -14.4774 -14.4765 -14.4765 -4.0041 -4.0041 2.3860 2.3860 3.3257 3.3257 3.6290 3.6290 8.2528 8.2528 9.0208 9.0208 10.7279 10.7279 10.7648 10.7648 k = 0.5000 0.0255 0.5764 ( 9008 PWs) bands (ev): -41.2139 -41.2139 -40.4983 -40.4983 -40.4983 -40.4983 -17.4573 -17.4573 -17.4568 -17.4568 -14.4875 -14.4875 -14.4774 -14.4774 -14.4765 -14.4765 -4.0061 -4.0061 2.3832 2.3832 3.3119 3.3119 3.6670 3.6670 8.2459 8.2459 9.0053 9.0053 10.7421 10.7421 10.7908 10.7908 k = 0.5000 0.0340 0.5643 ( 9008 PWs) bands (ev): -41.2139 -41.2139 -40.4983 -40.4983 -40.4983 -40.4983 -17.4574 -17.4574 -17.4568 -17.4568 -14.4875 -14.4875 -14.4775 -14.4775 -14.4764 -14.4764 -4.0089 -4.0089 2.3788 2.3788 3.2996 3.2996 3.7134 3.7134 8.2364 8.2364 8.9842 8.9842 10.7631 10.7631 10.8247 10.8247 k = 0.5000 0.0425 0.5523 ( 9008 PWs) bands (ev): -41.2139 -41.2139 -40.4983 -40.4983 -40.4983 -40.4983 -17.4574 -17.4574 -17.4568 -17.4568 -14.4876 -14.4876 -14.4776 -14.4776 -14.4764 -14.4764 -4.0124 -4.0124 2.3725 2.3725 3.2913 3.2913 3.7661 3.7661 8.2245 8.2245 8.9583 8.9583 10.7907 10.7907 10.8656 10.8656 k = 0.5000 0.0509 0.5403 ( 9022 PWs) bands (ev): -41.2139 -41.2139 -40.4983 -40.4983 -40.4983 -40.4983 -17.4575 -17.4575 -17.4567 -17.4567 -14.4876 -14.4876 -14.4777 -14.4777 -14.4763 -14.4763 -4.0167 -4.0167 2.3641 2.3641 3.2887 3.2887 3.8234 3.8234 8.2105 8.2105 8.9282 8.9282 10.8246 10.8246 10.9123 10.9123 k = 0.5000 0.0594 0.5283 ( 9020 PWs) bands (ev): -41.2139 -41.2139 -40.4983 -40.4983 -40.4983 -40.4983 -17.4576 -17.4576 -17.4567 -17.4567 -14.4877 -14.4877 -14.4778 -14.4778 -14.4763 -14.4763 -4.0216 -4.0216 2.3534 2.3534 3.2929 3.2929 3.8844 3.8844 8.1945 8.1945 8.8946 8.8946 10.8639 10.8639 10.9633 10.9633 k = 0.5000 0.0679 0.5163 ( 9026 PWs) bands (ev): -41.2139 -41.2139 -40.4983 -40.4983 -40.4983 -40.4983 -17.4576 -17.4576 -17.4567 -17.4567 -14.4877 -14.4877 -14.4779 -14.4779 -14.4762 -14.4762 -4.0272 -4.0272 2.3402 2.3402 3.3043 3.3043 3.9485 3.9485 8.1768 8.1768 8.8582 8.8582 10.9077 10.9077 11.0165 11.0165 k = 0.5000 0.0764 0.5043 ( 9030 PWs) bands (ev): -41.2139 -41.2139 -40.4984 -40.4984 -40.4983 -40.4983 -17.4577 -17.4577 -17.4567 -17.4567 -14.4878 -14.4878 -14.4780 -14.4780 -14.4762 -14.4762 -4.0333 -4.0333 2.3246 2.3246 3.3233 3.3233 4.0152 4.0152 8.1577 8.1577 8.8195 8.8195 10.9536 10.9536 11.0687 11.0687 k = 0.5000 0.0849 0.4923 ( 9028 PWs) bands (ev): -41.2139 -41.2139 -40.4984 -40.4984 -40.4983 -40.4983 -17.4578 -17.4578 -17.4566 -17.4566 -14.4879 -14.4879 -14.4781 -14.4781 -14.4761 -14.4761 -4.0399 -4.0399 2.3069 2.3069 3.3498 3.3498 4.0842 4.0842 8.1374 8.1374 8.7791 8.7791 10.9956 10.9956 11.1149 11.1149 k = 0.5000 0.0934 0.4803 ( 9038 PWs) bands (ev): -41.2139 -41.2139 -40.4984 -40.4984 -40.4983 -40.4983 -17.4579 -17.4579 -17.4566 -17.4566 -14.4880 -14.4880 -14.4782 -14.4782 -14.4761 -14.4761 -4.0470 -4.0470 2.2872 2.2872 3.3835 3.3835 4.1551 4.1551 8.1162 8.1162 8.7375 8.7375 11.0133 11.0133 11.1535 11.1535 k = 0.5000 0.1019 0.4683 ( 9030 PWs) bands (ev): -41.2139 -41.2139 -40.4984 -40.4984 -40.4983 -40.4983 -17.4580 -17.4580 -17.4566 -17.4566 -14.4881 -14.4881 -14.4783 -14.4783 -14.4760 -14.4760 -4.0544 -4.0544 2.2659 2.2659 3.4241 3.4241 4.2277 4.2277 8.0943 8.0943 8.6950 8.6950 10.9662 10.9662 11.1984 11.1984 k = 0.5000 0.1104 0.4563 ( 9026 PWs) bands (ev): -41.2139 -41.2139 -40.4984 -40.4984 -40.4983 -40.4983 -17.4580 -17.4580 -17.4565 -17.4565 -14.4882 -14.4882 -14.4785 -14.4785 -14.4759 -14.4759 -4.0621 -4.0621 2.2435 2.2435 3.4710 3.4710 4.3019 4.3019 8.0719 8.0719 8.6521 8.6521 10.8482 10.8482 11.2571 11.2571 k = 0.5000 0.1189 0.4443 ( 9026 PWs) bands (ev): -41.2139 -41.2139 -40.4984 -40.4984 -40.4983 -40.4983 -17.4581 -17.4581 -17.4565 -17.4565 -14.4883 -14.4883 -14.4786 -14.4786 -14.4759 -14.4759 -4.0701 -4.0701 2.2203 2.2203 3.5238 3.5238 4.3774 4.3774 8.0492 8.0492 8.6091 8.6091 10.6898 10.6898 11.3243 11.3243 k = 0.5000 0.1274 0.4323 ( 9026 PWs) bands (ev): -41.2139 -41.2139 -40.4984 -40.4984 -40.4983 -40.4983 -17.4582 -17.4582 -17.4565 -17.4565 -14.4884 -14.4884 -14.4787 -14.4787 -14.4758 -14.4758 -4.0782 -4.0782 2.1967 2.1967 3.5817 3.5817 4.4541 4.4541 8.0263 8.0263 8.5661 8.5661 10.5128 10.5128 11.3958 11.3958 k = 0.5000 0.1358 0.4203 ( 9020 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4583 -17.4583 -17.4565 -17.4565 -14.4885 -14.4885 -14.4788 -14.4788 -14.4758 -14.4758 -4.0864 -4.0864 2.1730 2.1730 3.6443 3.6443 4.5318 4.5318 8.0034 8.0034 8.5235 8.5235 10.3277 10.3277 11.4686 11.4686 k = 0.5000 0.1443 0.4082 ( 9044 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4584 -17.4584 -17.4565 -17.4565 -14.4886 -14.4886 -14.4789 -14.4789 -14.4757 -14.4757 -4.0947 -4.0947 2.1494 2.1494 3.7109 3.7109 4.6105 4.6105 7.9806 7.9806 8.4814 8.4814 10.1393 10.1393 11.5395 11.5395 k = 0.5000 0.1528 0.3962 ( 9020 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4585 -17.4585 -17.4564 -17.4564 -14.4887 -14.4887 -14.4790 -14.4790 -14.4757 -14.4757 -4.1028 -4.1028 2.1263 2.1263 3.7808 3.7808 4.6898 4.6898 7.9580 7.9580 8.4401 8.4401 9.9505 9.9505 11.6032 11.6032 k = 0.5000 0.1613 0.3842 ( 9028 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4586 -17.4586 -17.4564 -17.4564 -14.4888 -14.4888 -14.4791 -14.4791 -14.4756 -14.4756 -4.1109 -4.1109 2.1038 2.1038 3.8534 3.8534 4.7699 4.7699 7.9355 7.9355 8.3997 8.3997 9.7631 9.7631 11.6509 11.6509 k = 0.5000 0.1698 0.3722 ( 9032 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4586 -17.4586 -17.4564 -17.4564 -14.4889 -14.4889 -14.4792 -14.4792 -14.4756 -14.4756 -4.1187 -4.1187 2.0822 2.0822 3.9279 3.9279 4.8505 4.8505 7.9132 7.9132 8.3603 8.3603 9.5782 9.5782 11.6710 11.6711 k = 0.5000 0.1783 0.3602 ( 9032 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4587 -17.4587 -17.4564 -17.4564 -14.4891 -14.4891 -14.4793 -14.4793 -14.4755 -14.4755 -4.1263 -4.1263 2.0616 2.0616 4.0035 4.0035 4.9315 4.9315 7.8909 7.8909 8.3222 8.3222 9.3972 9.3972 11.6582 11.6582 k = 0.5000 0.1868 0.3482 ( 9030 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4588 -17.4588 -17.4564 -17.4564 -14.4892 -14.4892 -14.4794 -14.4794 -14.4755 -14.4755 -4.1336 -4.1336 2.0421 2.0421 4.0794 4.0794 5.0128 5.0128 7.8686 7.8686 8.2856 8.2856 9.2211 9.2211 11.6197 11.6197 k = 0.5000 0.1953 0.3362 ( 9034 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4589 -17.4589 -17.4564 -17.4564 -14.4893 -14.4893 -14.4795 -14.4795 -14.4754 -14.4754 -4.1405 -4.1405 2.0238 2.0238 4.1547 4.1547 5.0942 5.0942 7.8458 7.8458 8.2505 8.2505 9.0511 9.0511 11.5674 11.5674 k = 0.5000 0.2038 0.3242 ( 9024 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4589 -17.4589 -17.4564 -17.4564 -14.4894 -14.4894 -14.4795 -14.4795 -14.4754 -14.4754 -4.1471 -4.1471 2.0069 2.0069 4.2283 4.2283 5.1755 5.1755 7.8223 7.8223 8.2171 8.2171 8.8887 8.8887 11.5097 11.5097 k = 0.5000 0.2123 0.3122 ( 9022 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4590 -17.4590 -17.4564 -17.4564 -14.4895 -14.4895 -14.4796 -14.4796 -14.4754 -14.4754 -4.1531 -4.1531 1.9914 1.9914 4.2993 4.2993 5.2563 5.2563 7.7973 7.7973 8.1858 8.1858 8.7356 8.7356 11.4515 11.4515 k = 0.5000 0.2208 0.3002 ( 9022 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4590 -17.4590 -17.4563 -17.4563 -14.4896 -14.4896 -14.4797 -14.4797 -14.4753 -14.4753 -4.1586 -4.1586 1.9773 1.9773 4.3666 4.3666 5.3362 5.3362 7.7701 7.7701 8.1566 8.1566 8.5939 8.5939 11.3957 11.3957 k = 0.5000 0.2292 0.2882 ( 9024 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4591 -17.4591 -17.4563 -17.4563 -14.4897 -14.4897 -14.4797 -14.4797 -14.4753 -14.4753 -4.1636 -4.1636 1.9648 1.9648 4.4291 4.4291 5.4142 5.4142 7.7396 7.7396 8.1297 8.1297 8.4663 8.4663 11.3440 11.3440 k = 0.5000 0.2377 0.2762 ( 9032 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4591 -17.4591 -17.4563 -17.4563 -14.4898 -14.4898 -14.4798 -14.4798 -14.4753 -14.4753 -4.1679 -4.1679 1.9539 1.9539 4.4858 4.4858 5.4894 5.4894 7.7049 7.7049 8.1052 8.1052 8.3555 8.3555 11.2975 11.2975 k = 0.5000 0.2462 0.2642 ( 9034 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4592 -17.4592 -17.4563 -17.4563 -14.4898 -14.4898 -14.4798 -14.4798 -14.4753 -14.4753 -4.1717 -4.1717 1.9446 1.9446 4.5355 4.5355 5.5599 5.5599 7.6657 7.6657 8.0833 8.0833 8.2641 8.2641 11.2571 11.2571 k = 0.5000 0.2547 0.2522 ( 9028 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4592 -17.4592 -17.4563 -17.4563 -14.4899 -14.4899 -14.4798 -14.4798 -14.4752 -14.4752 -4.1748 -4.1748 1.9370 1.9370 4.5776 4.5776 5.6238 5.6238 7.6235 7.6235 8.0640 8.0640 8.1936 8.1936 11.2234 11.2234 k = 0.5000 0.2632 0.2401 ( 9026 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4592 -17.4592 -17.4563 -17.4563 -14.4899 -14.4899 -14.4798 -14.4798 -14.4752 -14.4752 -4.1773 -4.1773 1.9310 1.9310 4.6111 4.6111 5.6783 5.6783 7.5820 7.5820 8.0474 8.0474 8.1436 8.1436 11.1968 11.1968 k = 0.5000 0.2717 0.2281 ( 9008 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4982 -40.4982 -17.4593 -17.4593 -17.4563 -17.4563 -14.4899 -14.4899 -14.4799 -14.4799 -14.4752 -14.4752 -4.1790 -4.1790 1.9267 1.9267 4.6355 4.6355 5.7204 5.7204 7.5464 7.5464 8.0342 8.0342 8.1116 8.1116 11.1776 11.1776 k = 0.5000 0.2802 0.2161 ( 9014 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4593 -17.4593 -17.4563 -17.4563 -14.4900 -14.4900 -14.4799 -14.4799 -14.4752 -14.4752 -4.1801 -4.1801 1.9241 1.9241 4.6503 4.6503 5.7472 5.7472 7.5223 7.5223 8.0255 8.0255 8.0943 8.0943 11.1659 11.1659 k = 0.5000 0.2887 0.2041 ( 9030 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4593 -17.4593 -17.4563 -17.4563 -14.4900 -14.4900 -14.4799 -14.4799 -14.4752 -14.4752 -4.1804 -4.1804 1.9233 1.9233 4.6553 4.6553 5.7564 5.7564 7.5138 7.5138 8.0224 8.0224 8.0889 8.0889 11.1621 11.1621 k = 0.5000 0.2887 0.2041 ( 9030 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4593 -17.4593 -17.4563 -17.4563 -14.4900 -14.4900 -14.4799 -14.4799 -14.4752 -14.4752 -4.1804 -4.1804 1.9233 1.9233 4.6553 4.6553 5.7564 5.7564 7.5138 7.5138 8.0224 8.0224 8.0889 8.0889 11.1621 11.1621 k = 0.4957 0.2862 0.2182 ( 9008 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4982 -40.4982 -17.4593 -17.4593 -17.4563 -17.4563 -14.4900 -14.4900 -14.4799 -14.4799 -14.4752 -14.4752 -4.1801 -4.1801 1.9242 1.9242 4.6502 4.6502 5.7469 5.7469 7.5226 7.5226 8.0256 8.0256 8.0945 8.0945 11.1661 11.1661 k = 0.4914 0.2837 0.2323 ( 9006 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4982 -40.4982 -17.4593 -17.4593 -17.4563 -17.4563 -14.4899 -14.4899 -14.4799 -14.4799 -14.4752 -14.4752 -4.1790 -4.1790 1.9268 1.9268 4.6349 4.6349 5.7194 5.7194 7.5473 7.5473 8.0348 8.0348 8.1121 8.1121 11.1780 11.1780 k = 0.4871 0.2812 0.2464 ( 9014 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4592 -17.4592 -17.4563 -17.4563 -14.4899 -14.4899 -14.4798 -14.4798 -14.4752 -14.4752 -4.1772 -4.1772 1.9312 1.9312 4.6098 4.6098 5.6761 5.6761 7.5834 7.5834 8.0504 8.0504 8.1436 8.1436 11.1979 11.1979 k = 0.4828 0.2787 0.2604 ( 9015 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4592 -17.4592 -17.4563 -17.4563 -14.4899 -14.4899 -14.4798 -14.4798 -14.4752 -14.4752 -4.1746 -4.1746 1.9374 1.9374 4.5752 4.5752 5.6203 5.6203 7.6236 7.6236 8.0748 8.0748 8.1901 8.1901 11.2253 11.2253 k = 0.4784 0.2762 0.2745 ( 9026 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4592 -17.4592 -17.4563 -17.4563 -14.4898 -14.4898 -14.4798 -14.4798 -14.4753 -14.4753 -4.1714 -4.1714 1.9453 1.9453 4.5318 4.5318 5.5553 5.5553 7.6600 7.6600 8.1120 8.1120 8.2516 8.2516 11.2600 11.2600 k = 0.4741 0.2737 0.2886 ( 9028 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4591 -17.4591 -17.4563 -17.4563 -14.4897 -14.4897 -14.4797 -14.4797 -14.4753 -14.4753 -4.1676 -4.1676 1.9548 1.9548 4.4804 4.4804 5.4841 5.4841 7.6861 7.6861 8.1649 8.1649 8.3283 8.3283 11.3016 11.3016 k = 0.4698 0.2713 0.3027 ( 9021 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4591 -17.4591 -17.4563 -17.4563 -14.4897 -14.4897 -14.4797 -14.4797 -14.4753 -14.4753 -4.1631 -4.1631 1.9661 1.9661 4.4217 4.4217 5.4092 5.4092 7.6994 7.6994 8.2332 8.2332 8.4196 8.4196 11.3494 11.3494 k = 0.4655 0.2688 0.3167 ( 9023 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4590 -17.4590 -17.4563 -17.4563 -14.4896 -14.4896 -14.4796 -14.4796 -14.4753 -14.4753 -4.1580 -4.1580 1.9790 1.9790 4.3567 4.3567 5.3325 5.3325 7.7009 7.7009 8.3141 8.3141 8.5247 8.5247 11.4025 11.4025 k = 0.4612 0.2663 0.3308 ( 9029 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4590 -17.4590 -17.4564 -17.4564 -14.4895 -14.4895 -14.4796 -14.4796 -14.4754 -14.4754 -4.1523 -4.1523 1.9934 1.9934 4.2863 4.2863 5.2554 5.2554 7.6930 7.6930 8.4045 8.4045 8.6417 8.6417 11.4595 11.4595 k = 0.4569 0.2638 0.3449 ( 9033 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4589 -17.4589 -17.4564 -17.4564 -14.4894 -14.4894 -14.4795 -14.4795 -14.4754 -14.4754 -4.1461 -4.1461 2.0094 2.0094 4.2116 4.2116 5.1791 5.1791 7.6782 7.6782 8.5020 8.5020 8.7687 8.7687 11.5181 11.5181 k = 0.4526 0.2613 0.3590 ( 9039 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4589 -17.4589 -17.4564 -17.4564 -14.4893 -14.4893 -14.4795 -14.4795 -14.4754 -14.4754 -4.1394 -4.1394 2.0268 2.0268 4.1336 4.1336 5.1042 5.1042 7.6583 7.6583 8.6053 8.6053 8.9033 8.9033 11.5739 11.5739 k = 0.4483 0.2588 0.3731 ( 9039 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4588 -17.4588 -17.4564 -17.4564 -14.4892 -14.4892 -14.4794 -14.4794 -14.4755 -14.4755 -4.1324 -4.1324 2.0455 2.0455 4.0532 4.0532 5.0313 5.0313 7.6345 7.6345 8.7136 8.7136 9.0436 9.0436 11.6176 11.6176 k = 0.4440 0.2563 0.3871 ( 9027 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4587 -17.4587 -17.4564 -17.4564 -14.4890 -14.4890 -14.4793 -14.4793 -14.4755 -14.4755 -4.1249 -4.1249 2.0655 2.0655 3.9715 3.9715 4.9607 4.9607 7.6079 7.6079 8.8262 8.8262 9.1880 9.1880 11.6319 11.6319 k = 0.4397 0.2538 0.4012 ( 9029 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4586 -17.4586 -17.4564 -17.4564 -14.4889 -14.4889 -14.4792 -14.4792 -14.4756 -14.4756 -4.1172 -4.1172 2.0866 2.0866 3.8895 3.8895 4.8925 4.8925 7.5790 7.5790 8.9426 8.9426 9.3348 9.3348 11.6002 11.6002 k = 0.4353 0.2513 0.4153 ( 9025 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4983 -40.4983 -17.4585 -17.4585 -17.4564 -17.4564 -14.4888 -14.4888 -14.4791 -14.4791 -14.4756 -14.4756 -4.1092 -4.1092 2.1086 2.1086 3.8079 3.8079 4.8269 4.8269 7.5485 7.5485 9.0623 9.0623 9.4828 9.4828 11.5293 11.5293 k = 0.4310 0.2489 0.4294 ( 9032 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4982 -40.4982 -17.4585 -17.4585 -17.4564 -17.4564 -14.4887 -14.4887 -14.4790 -14.4790 -14.4757 -14.4757 -4.1011 -4.1011 2.1314 2.1314 3.7277 3.7277 4.7641 4.7641 7.5167 7.5167 9.1846 9.1846 9.6307 9.6307 11.4381 11.4381 k = 0.4267 0.2464 0.4434 ( 9044 PWs) bands (ev): -41.2140 -41.2140 -40.4984 -40.4984 -40.4982 -40.4982 -17.4584 -17.4584 -17.4565 -17.4565 -14.4886 -14.4886 -14.4789 -14.4789 -14.4757 -14.4757 -4.0929 -4.0929 2.1547 2.1547 3.6497 3.6497 4.7040 4.7040 7.4839 7.4839 9.3090 9.3090 9.7770 9.7770 11.3393 11.3393 k = 0.4224 0.2439 0.4575 ( 9042 PWs) bands (ev): -41.2140 -41.2140 -40.4985 -40.4985 -40.4982 -40.4982 -17.4583 -17.4583 -17.4565 -17.4565 -14.4885 -14.4885 -14.4788 -14.4788 -14.4758 -14.4758 -4.0846 -4.0846 2.1782 2.1782 3.5748 3.5748 4.6467 4.6467 7.4505 7.4505 9.4348 9.4348 9.9201 9.9201 11.2396 11.2396 k = 0.4181 0.2414 0.4716 ( 9044 PWs) bands (ev): -41.2140 -41.2140 -40.4985 -40.4985 -40.4982 -40.4982 -17.4582 -17.4582 -17.4565 -17.4565 -14.4884 -14.4884 -14.4787 -14.4787 -14.4758 -14.4758 -4.0765 -4.0765 2.2017 2.2017 3.5036 3.5036 4.5922 4.5922 7.4166 7.4166 9.5612 9.5612 10.0576 10.0576 11.1435 11.1435 k = 0.4138 0.2389 0.4857 ( 9042 PWs) bands (ev): -41.2140 -41.2140 -40.4985 -40.4985 -40.4982 -40.4982 -17.4581 -17.4581 -17.4565 -17.4565 -14.4883 -14.4883 -14.4786 -14.4786 -14.4758 -14.4758 -4.0686 -4.0686 2.2246 2.2246 3.4372 3.4372 4.5406 4.5406 7.3825 7.3825 9.6873 9.6873 10.1852 10.1852 11.0560 11.0560 k = 0.4095 0.2364 0.4998 ( 9041 PWs) bands (ev): -41.2139 -41.2139 -40.4985 -40.4985 -40.4982 -40.4982 -17.4581 -17.4581 -17.4565 -17.4565 -14.4882 -14.4882 -14.4785 -14.4785 -14.4759 -14.4759 -4.0608 -4.0608 2.2466 2.2466 3.3761 3.3761 4.4918 4.4918 7.3484 7.3484 9.8121 9.8121 10.2953 10.2953 10.9849 10.9849 k = 0.4052 0.2339 0.5138 ( 9038 PWs) bands (ev): -41.2139 -41.2139 -40.4985 -40.4985 -40.4981 -40.4981 -17.4580 -17.4580 -17.4566 -17.4566 -14.4881 -14.4881 -14.4784 -14.4784 -14.4759 -14.4759 -4.0535 -4.0535 2.2671 2.2671 3.3214 3.3214 4.4460 4.4460 7.3143 7.3143 9.9342 9.9342 10.3737 10.3737 10.9443 10.9443 k = 0.4009 0.2314 0.5279 ( 9038 PWs) bands (ev): -41.2139 -41.2139 -40.4986 -40.4986 -40.4981 -40.4981 -17.4579 -17.4579 -17.4566 -17.4566 -14.4880 -14.4880 -14.4783 -14.4783 -14.4759 -14.4759 -4.0465 -4.0465 2.2855 2.2855 3.2739 3.2739 4.4031 4.4031 7.2805 7.2805 10.0520 10.0520 10.4032 10.4032 10.9511 10.9511 k = 0.3966 0.2289 0.5420 ( 9047 PWs) bands (ev): -41.2139 -41.2139 -40.4986 -40.4986 -40.4981 -40.4981 -17.4578 -17.4578 -17.4566 -17.4566 -14.4880 -14.4880 -14.4782 -14.4782 -14.4760 -14.4760 -4.0401 -4.0401 2.3012 2.3012 3.2342 3.2342 4.3633 4.3633 7.2470 7.2470 10.1628 10.1628 10.3836 10.3836 11.0059 11.0059 k = 0.3922 0.2265 0.5561 ( 9043 PWs) bands (ev): -41.2139 -41.2139 -40.4986 -40.4986 -40.4981 -40.4981 -17.4578 -17.4578 -17.4566 -17.4566 -14.4879 -14.4879 -14.4781 -14.4781 -14.4760 -14.4760 -4.0343 -4.0343 2.3138 2.3138 3.2032 3.2032 4.3265 4.3265 7.2141 7.2141 10.2545 10.2545 10.3433 10.3433 11.0892 11.0892 k = 0.3879 0.2240 0.5701 ( 9045 PWs) bands (ev): -41.2139 -41.2139 -40.4987 -40.4987 -40.4980 -40.4980 -17.4577 -17.4577 -17.4566 -17.4566 -14.4879 -14.4879 -14.4781 -14.4781 -14.4760 -14.4760 -4.0292 -4.0292 2.3229 2.3229 3.1814 3.1814 4.2929 4.2929 7.1818 7.1818 10.2394 10.2394 10.3850 10.3850 11.1824 11.1824 k = 0.3836 0.2215 0.5842 ( 9045 PWs) bands (ev): -41.2139 -41.2139 -40.4987 -40.4987 -40.4980 -40.4980 -17.4577 -17.4577 -17.4566 -17.4566 -14.4878 -14.4878 -14.4780 -14.4780 -14.4759 -14.4759 -4.0249 -4.0249 2.3285 2.3285 3.1688 3.1688 4.2624 4.2624 7.1502 7.1502 10.1671 10.1671 10.4670 10.4670 11.2737 11.2737 k = 0.3793 0.2190 0.5983 ( 9041 PWs) bands (ev): -41.2139 -41.2139 -40.4987 -40.4987 -40.4979 -40.4979 -17.4576 -17.4576 -17.4566 -17.4566 -14.4878 -14.4878 -14.4780 -14.4780 -14.4759 -14.4759 -4.0214 -4.0214 2.3307 2.3307 3.1653 3.1653 4.2351 4.2351 7.1196 7.1196 10.0880 10.0880 10.5418 10.5418 11.3556 11.3556 k = 0.3750 0.2165 0.6124 ( 9030 PWs) bands (ev): -41.2139 -41.2139 -40.4988 -40.4988 -40.4979 -40.4979 -17.4576 -17.4576 -17.4566 -17.4566 -14.4878 -14.4878 -14.4780 -14.4780 -14.4759 -14.4759 -4.0189 -4.0189 2.3301 2.3301 3.1705 3.1705 4.2112 4.2112 7.0899 7.0899 10.0078 10.0078 10.6055 10.6055 11.4234 11.4234 k = 0.6250-0.0722 0.4082 ( 9030 PWs) bands (ev): -41.2139 -41.2139 -40.4988 -40.4988 -40.4979 -40.4979 -17.4576 -17.4576 -17.4566 -17.4566 -14.4878 -14.4878 -14.4780 -14.4780 -14.4759 -14.4759 -4.0189 -4.0189 2.3301 2.3301 3.1705 3.1705 4.2112 4.2112 7.0899 7.0899 10.0078 10.0078 10.6055 10.6055 11.4234 11.4234 k = 0.6176-0.0849 0.4082 ( 9038 PWs) bands (ev): -41.2139 -41.2139 -40.4989 -40.4989 -40.4978 -40.4978 -17.4576 -17.4576 -17.4567 -17.4567 -14.4878 -14.4878 -14.4780 -14.4780 -14.4758 -14.4758 -4.0156 -4.0156 2.3266 2.3266 3.1890 3.1890 4.1747 4.1747 7.0393 7.0393 9.8728 9.8728 10.7040 10.7040 11.5284 11.5284 k = 0.6103-0.0976 0.4082 ( 9030 PWs) bands (ev): -41.2139 -41.2139 -40.4989 -40.4989 -40.4978 -40.4978 -17.4575 -17.4575 -17.4567 -17.4567 -14.4878 -14.4878 -14.4780 -14.4780 -14.4758 -14.4758 -4.0130 -4.0130 2.3217 2.3217 3.2124 3.2124 4.1415 4.1415 6.9866 6.9866 9.7427 9.7427 10.8019 10.8019 11.6382 11.6382 k = 0.6029-0.1104 0.4082 ( 9032 PWs) bands (ev): -41.2139 -41.2139 -40.4990 -40.4990 -40.4977 -40.4977 -17.4575 -17.4575 -17.4567 -17.4567 -14.4878 -14.4878 -14.4780 -14.4780 -14.4757 -14.4757 -4.0107 -4.0107 2.3157 2.3157 3.2400 3.2400 4.1118 4.1118 6.9319 6.9319 9.6191 9.6191 10.8989 10.8989 11.7512 11.7512 k = 0.5956-0.1231 0.4082 ( 9038 PWs) bands (ev): -41.2139 -41.2139 -40.4990 -40.4990 -40.4977 -40.4977 -17.4575 -17.4575 -17.4567 -17.4567 -14.4879 -14.4879 -14.4780 -14.4780 -14.4756 -14.4756 -4.0090 -4.0090 2.3087 2.3087 3.2708 3.2708 4.0860 4.0860 6.8754 6.8754 9.5030 9.5030 10.9944 10.9944 11.8663 11.8663 k = 0.5882-0.1358 0.4082 ( 9042 PWs) bands (ev): -41.2139 -41.2139 -40.4991 -40.4991 -40.4976 -40.4976 -17.4574 -17.4574 -17.4567 -17.4567 -14.4879 -14.4879 -14.4780 -14.4780 -14.4755 -14.4755 -4.0076 -4.0076 2.3011 2.3011 3.3037 3.3037 4.0642 4.0642 6.8174 6.8174 9.3951 9.3951 11.0879 11.0879 11.9826 11.9826 k = 0.5809-0.1486 0.4082 ( 9038 PWs) bands (ev): -41.2139 -41.2139 -40.4991 -40.4991 -40.4976 -40.4976 -17.4574 -17.4574 -17.4567 -17.4567 -14.4879 -14.4879 -14.4780 -14.4780 -14.4755 -14.4755 -4.0065 -4.0065 2.2932 2.2932 3.3376 3.3376 4.0470 4.0470 6.7582 6.7582 9.2959 9.2959 11.1787 11.1787 12.0991 12.0991 k = 0.5735-0.1613 0.4082 ( 9046 PWs) bands (ev): -41.2139 -41.2139 -40.4992 -40.4992 -40.4975 -40.4975 -17.4574 -17.4574 -17.4567 -17.4567 -14.4879 -14.4879 -14.4781 -14.4781 -14.4754 -14.4754 -4.0057 -4.0057 2.2851 2.2851 3.3711 3.3711 4.0345 4.0345 6.6985 6.6985 9.2056 9.2056 11.2661 11.2661 12.2149 12.2149 k = 0.5662-0.1741 0.4082 ( 9042 PWs) bands (ev): -41.2139 -41.2139 -40.4992 -40.4992 -40.4975 -40.4975 -17.4574 -17.4574 -17.4567 -17.4567 -14.4880 -14.4880 -14.4781 -14.4781 -14.4753 -14.4753 -4.0051 -4.0051 2.2771 2.2771 3.4030 3.4030 4.0271 4.0271 6.6389 6.6389 9.1243 9.1243 11.3495 11.3495 12.3287 12.3287 k = 0.5588-0.1868 0.4082 ( 9032 PWs) bands (ev): -41.2139 -41.2139 -40.4993 -40.4993 -40.4974 -40.4974 -17.4574 -17.4574 -17.4567 -17.4567 -14.4880 -14.4880 -14.4781 -14.4781 -14.4752 -14.4752 -4.0047 -4.0047 2.2695 2.2695 3.4321 3.4321 4.0249 4.0249 6.5805 6.5805 9.0522 9.0522 11.4279 11.4279 12.4394 12.4394 k = 0.5515-0.1995 0.4082 ( 9032 PWs) bands (ev): -41.2139 -41.2139 -40.4993 -40.4993 -40.4974 -40.4974 -17.4574 -17.4574 -17.4567 -17.4567 -14.4880 -14.4880 -14.4781 -14.4781 -14.4752 -14.4752 -4.0045 -4.0045 2.2624 2.2624 3.4576 3.4576 4.0275 4.0275 6.5242 6.5242 8.9892 8.9892 11.5004 11.5004 12.5454 12.5454 k = 0.5441-0.2123 0.4082 ( 9018 PWs) bands (ev): -41.2139 -41.2139 -40.4993 -40.4993 -40.4974 -40.4974 -17.4574 -17.4574 -17.4567 -17.4567 -14.4880 -14.4880 -14.4782 -14.4782 -14.4751 -14.4751 -4.0044 -4.0044 2.2559 2.2559 3.4789 3.4789 4.0343 4.0343 6.4714 6.4714 8.9351 8.9351 11.5661 11.5661 12.6448 12.6448 k = 0.5368-0.2250 0.4082 ( 9024 PWs) bands (ev): -41.2139 -41.2139 -40.4993 -40.4993 -40.4973 -40.4973 -17.4574 -17.4574 -17.4567 -17.4567 -14.4881 -14.4881 -14.4782 -14.4782 -14.4751 -14.4751 -4.0043 -4.0043 2.2503 2.2503 3.4959 3.4959 4.0442 4.0442 6.4234 6.4234 8.8897 8.8897 11.6240 11.6240 12.7356 12.7356 k = 0.5294-0.2377 0.4082 ( 9022 PWs) bands (ev): -41.2139 -41.2139 -40.4994 -40.4994 -40.4973 -40.4973 -17.4574 -17.4574 -17.4567 -17.4567 -14.4881 -14.4881 -14.4782 -14.4782 -14.4750 -14.4750 -4.0043 -4.0043 2.2455 2.2455 3.5088 3.5088 4.0555 4.0555 6.3816 6.3816 8.8530 8.8530 11.6730 11.6730 12.8154 12.8154 k = 0.5221-0.2505 0.4082 ( 9022 PWs) bands (ev): -41.2139 -41.2139 -40.4994 -40.4994 -40.4973 -40.4973 -17.4574 -17.4574 -17.4567 -17.4567 -14.4881 -14.4881 -14.4782 -14.4782 -14.4750 -14.4750 -4.0043 -4.0043 2.2418 2.2418 3.5181 3.5181 4.0667 4.0667 6.3473 6.3473 8.8246 8.8246 11.7123 11.7123 12.8814 12.8814 k = 0.5147-0.2632 0.4082 ( 9008 PWs) bands (ev): -41.2139 -41.2139 -40.4994 -40.4994 -40.4973 -40.4973 -17.4574 -17.4574 -17.4567 -17.4567 -14.4881 -14.4881 -14.4782 -14.4782 -14.4750 -14.4750 -4.0043 -4.0043 2.2390 2.2390 3.5243 3.5243 4.0761 4.0761 6.3218 6.3218 8.8045 8.8045 11.7411 11.7411 12.9311 12.9311 k = 0.5074-0.2759 0.4082 ( 9004 PWs) bands (ev): -41.2139 -41.2139 -40.4994 -40.4994 -40.4973 -40.4973 -17.4574 -17.4574 -17.4567 -17.4567 -14.4881 -14.4881 -14.4782 -14.4782 -14.4749 -14.4749 -4.0044 -4.0044 2.2374 2.2374 3.5277 3.5277 4.0824 4.0824 6.3061 6.3061 8.7925 8.7925 11.7586 11.7586 12.9620 12.9620 k = 0.5000-0.2887 0.4082 ( 8984 PWs) bands (ev): -41.2139 -41.2139 -40.4994 -40.4994 -40.4973 -40.4973 -17.4574 -17.4574 -17.4567 -17.4567 -14.4881 -14.4881 -14.4782 -14.4782 -14.4749 -14.4749 -4.0044 -4.0044 2.2368 2.2368 3.5289 3.5289 4.0845 4.0845 6.3008 6.3008 8.7885 8.7885 11.7645 11.7645 12.9725 12.9725 Writing output data file Li3Bi.save init_run : 0.20s CPU 0.32s WALL ( 1 calls) electrons : 119.34s CPU 120.94s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 119.33s CPU 120.93s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.04s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 315 calls) cegterg : 104.53s CPU 105.43s WALL ( 340 calls) Called by sum_band: Called by *egterg: h_psi : 82.45s CPU 83.34s WALL ( 5993 calls) s_psi : 1.79s CPU 1.78s WALL ( 5993 calls) g_psi : 0.27s CPU 0.27s WALL ( 5338 calls) cdiaghg : 20.59s CPU 20.82s WALL ( 5653 calls) cegterg:over : 3.78s CPU 3.84s WALL ( 5338 calls) cegterg:upda : 4.22s CPU 4.24s WALL ( 5338 calls) cegterg:last : 2.13s CPU 2.12s WALL ( 970 calls) cdiaghg:chol : 1.26s CPU 1.24s WALL ( 5653 calls) cdiaghg:inve : 0.51s CPU 0.50s WALL ( 5653 calls) cdiaghg:para : 1.37s CPU 1.25s WALL ( 11306 calls) Called by h_psi: h_psi:vloc : 77.71s CPU 78.47s WALL ( 5993 calls) h_psi:vnl : 4.56s CPU 4.65s WALL ( 5993 calls) add_vuspsi : 2.13s CPU 2.17s WALL ( 5993 calls) General routines calbec : 2.42s CPU 2.47s WALL ( 5993 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 73.30s CPU 74.13s WALL ( 420924 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.19s CPU 0.35s WALL ( 630 calls) Parallel routines fft_scatter : 23.41s CPU 23.94s WALL ( 420947 calls) PWSCF : 2m15.54s CPU 2m29.89s WALL This run was terminated on: 14:28:59 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=