Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:26:22 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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: ./BiI3.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 37 10 865 865 132 Max 39 39 11 868 868 135 Sum 1213 1213 349 27725 27725 4285 bravais-lattice index = 14 lattice parameter (alat) = 9.0156 a.u. unit-cell volume = 518.1657 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 216.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.015598 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 Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for I read from file: /home/autes/Pseudo/I_MT_PBE_v_3_oleg_edit.UPF MD5 check sum: 1ab4f4b5fa7db8de97d041ab18f0a614 Pseudo is Norm-conserving, Zval = 7.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1247 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Bi 5.00 208.98040 Bi( 1.00) I 7.00 126.90450 I( 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 Cartesian axes number of k points= 314 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 2) = ( 0.0106383 -0.0061420 0.0086861), wk = 0.0031847 k( 3) = ( 0.0212766 -0.0122841 0.0173723), wk = 0.0031847 k( 4) = ( 0.0319149 -0.0184261 0.0260584), wk = 0.0031847 k( 5) = ( 0.0425532 -0.0245681 0.0347445), wk = 0.0031847 k( 6) = ( 0.0531915 -0.0307101 0.0434307), wk = 0.0031847 k( 7) = ( 0.0638298 -0.0368521 0.0521168), wk = 0.0031847 k( 8) = ( 0.0744681 -0.0429942 0.0608029), wk = 0.0031847 k( 9) = ( 0.0851064 -0.0491362 0.0694891), wk = 0.0031847 k( 10) = ( 0.0957447 -0.0552782 0.0781752), wk = 0.0031847 k( 11) = ( 0.1063830 -0.0614202 0.0868613), wk = 0.0031847 k( 12) = ( 0.1170213 -0.0675623 0.0955475), wk = 0.0031847 k( 13) = ( 0.1276596 -0.0737043 0.1042336), wk = 0.0031847 k( 14) = ( 0.1382979 -0.0798463 0.1129197), wk = 0.0031847 k( 15) = ( 0.1489362 -0.0859883 0.1216059), wk = 0.0031847 k( 16) = ( 0.1595745 -0.0921304 0.1302920), wk = 0.0031847 k( 17) = ( 0.1702128 -0.0982724 0.1389781), wk = 0.0031847 k( 18) = ( 0.1808511 -0.1044144 0.1476643), wk = 0.0031847 k( 19) = ( 0.1914894 -0.1105564 0.1563504), wk = 0.0031847 k( 20) = ( 0.2021277 -0.1166985 0.1650365), wk = 0.0031847 k( 21) = ( 0.2127660 -0.1228405 0.1737227), wk = 0.0031847 k( 22) = ( 0.2234043 -0.1289825 0.1824088), wk = 0.0031847 k( 23) = ( 0.2340425 -0.1351245 0.1910949), wk = 0.0031847 k( 24) = ( 0.2446809 -0.1412666 0.1997811), wk = 0.0031847 k( 25) = ( 0.2553191 -0.1474086 0.2084672), wk = 0.0031847 k( 26) = ( 0.2659574 -0.1535506 0.2171533), wk = 0.0031847 k( 27) = ( 0.2765957 -0.1596926 0.2258395), wk = 0.0031847 k( 28) = ( 0.2872340 -0.1658347 0.2345256), wk = 0.0031847 k( 29) = ( 0.2978723 -0.1719767 0.2432117), wk = 0.0031847 k( 30) = ( 0.3085106 -0.1781187 0.2518979), wk = 0.0031847 k( 31) = ( 0.3191489 -0.1842607 0.2605840), wk = 0.0031847 k( 32) = ( 0.3297872 -0.1904027 0.2692701), wk = 0.0031847 k( 33) = ( 0.3404255 -0.1965448 0.2779563), wk = 0.0031847 k( 34) = ( 0.3510638 -0.2026868 0.2866424), wk = 0.0031847 k( 35) = ( 0.3617021 -0.2088288 0.2953286), wk = 0.0031847 k( 36) = ( 0.3723404 -0.2149708 0.3040147), wk = 0.0031847 k( 37) = ( 0.3829787 -0.2211129 0.3127008), wk = 0.0031847 k( 38) = ( 0.3936170 -0.2272549 0.3213870), wk = 0.0031847 k( 39) = ( 0.4042553 -0.2333969 0.3300731), wk = 0.0031847 k( 40) = ( 0.4148936 -0.2395389 0.3387592), wk = 0.0031847 k( 41) = ( 0.4255319 -0.2456810 0.3474453), wk = 0.0031847 k( 42) = ( 0.4361702 -0.2518230 0.3561315), wk = 0.0031847 k( 43) = ( 0.4468085 -0.2579650 0.3648176), wk = 0.0031847 k( 44) = ( 0.4574468 -0.2641070 0.3735038), wk = 0.0031847 k( 45) = ( 0.4680851 -0.2702491 0.3821899), wk = 0.0031847 k( 46) = ( 0.4787234 -0.2763911 0.3908760), wk = 0.0031847 k( 47) = ( 0.4893617 -0.2825331 0.3995622), wk = 0.0031847 k( 48) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031847 k( 49) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031847 k( 50) = ( 0.5000000 -0.2766470 0.4167535), wk = 0.0031847 k( 51) = ( 0.5000000 -0.2646189 0.4252586), wk = 0.0031847 k( 52) = ( 0.5000000 -0.2525907 0.4337638), wk = 0.0031847 k( 53) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0031847 k( 54) = ( 0.5000000 -0.2285345 0.4507742), wk = 0.0031847 k( 55) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0031847 k( 56) = ( 0.5000000 -0.2044782 0.4677845), wk = 0.0031847 k( 57) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0031847 k( 58) = ( 0.5000000 -0.1804220 0.4847948), wk = 0.0031847 k( 59) = ( 0.5000000 -0.1683938 0.4933000), wk = 0.0031847 k( 60) = ( 0.5000000 -0.1563657 0.5018052), wk = 0.0031847 k( 61) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0031847 k( 62) = ( 0.5000000 -0.1323094 0.5188155), wk = 0.0031847 k( 63) = ( 0.5000000 -0.1202813 0.5273207), wk = 0.0031847 k( 64) = ( 0.5000000 -0.1082532 0.5358259), wk = 0.0031847 k( 65) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0031847 k( 66) = ( 0.5000000 -0.0841969 0.5528362), wk = 0.0031847 k( 67) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0031847 k( 68) = ( 0.5000000 -0.0601406 0.5698466), wk = 0.0031847 k( 69) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0031847 k( 70) = ( 0.5000000 -0.0360844 0.5868569), wk = 0.0031847 k( 71) = ( 0.5000000 -0.0240563 0.5953621), wk = 0.0031847 k( 72) = ( 0.5000000 -0.0120281 0.6038673), wk = 0.0031847 k( 73) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031847 k( 74) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031847 k( 75) = ( 0.4926471 0.0127357 0.6123724), wk = 0.0031847 k( 76) = ( 0.4852941 0.0254713 0.6123724), wk = 0.0031847 k( 77) = ( 0.4779412 0.0382070 0.6123724), wk = 0.0031847 k( 78) = ( 0.4705882 0.0509427 0.6123724), wk = 0.0031847 k( 79) = ( 0.4632353 0.0636783 0.6123724), wk = 0.0031847 k( 80) = ( 0.4558823 0.0764140 0.6123724), wk = 0.0031847 k( 81) = ( 0.4485294 0.0891497 0.6123724), wk = 0.0031847 k( 82) = ( 0.4411765 0.1018853 0.6123724), wk = 0.0031847 k( 83) = ( 0.4338235 0.1146210 0.6123724), wk = 0.0031847 k( 84) = ( 0.4264706 0.1273567 0.6123724), wk = 0.0031847 k( 85) = ( 0.4191177 0.1400923 0.6123724), wk = 0.0031847 k( 86) = ( 0.4117647 0.1528280 0.6123724), wk = 0.0031847 k( 87) = ( 0.4044118 0.1655637 0.6123724), wk = 0.0031847 k( 88) = ( 0.3970588 0.1782994 0.6123724), wk = 0.0031847 k( 89) = ( 0.3897059 0.1910350 0.6123724), wk = 0.0031847 k( 90) = ( 0.3823529 0.2037707 0.6123724), wk = 0.0031847 k( 91) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031847 k( 92) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031847 k( 93) = ( 0.3675000 0.2121762 0.6001250), wk = 0.0031847 k( 94) = ( 0.3600000 0.2078461 0.5878775), wk = 0.0031847 k( 95) = ( 0.3525000 0.2035160 0.5756301), wk = 0.0031847 k( 96) = ( 0.3450000 0.1991858 0.5633826), wk = 0.0031847 k( 97) = ( 0.3375000 0.1948557 0.5511352), wk = 0.0031847 k( 98) = ( 0.3300000 0.1905256 0.5388877), wk = 0.0031847 k( 99) = ( 0.3225000 0.1861955 0.5266403), wk = 0.0031847 k( 100) = ( 0.3150000 0.1818653 0.5143928), wk = 0.0031847 k( 101) = ( 0.3075000 0.1775352 0.5021454), wk = 0.0031847 k( 102) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0031847 k( 103) = ( 0.2925000 0.1688750 0.4776505), wk = 0.0031847 k( 104) = ( 0.2850000 0.1645448 0.4654031), wk = 0.0031847 k( 105) = ( 0.2775000 0.1602147 0.4531556), wk = 0.0031847 k( 106) = ( 0.2700000 0.1558846 0.4409082), wk = 0.0031847 k( 107) = ( 0.2625000 0.1515544 0.4286607), wk = 0.0031847 k( 108) = ( 0.2550000 0.1472243 0.4164133), wk = 0.0031847 k( 109) = ( 0.2475000 0.1428942 0.4041658), wk = 0.0031847 k( 110) = ( 0.2400000 0.1385641 0.3919184), wk = 0.0031847 k( 111) = ( 0.2325000 0.1342339 0.3796709), wk = 0.0031847 k( 112) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0031847 k( 113) = ( 0.2175000 0.1255737 0.3551760), wk = 0.0031847 k( 114) = ( 0.2100000 0.1212436 0.3429286), wk = 0.0031847 k( 115) = ( 0.2025000 0.1169134 0.3306811), wk = 0.0031847 k( 116) = ( 0.1950000 0.1125833 0.3184337), wk = 0.0031847 k( 117) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0031847 k( 118) = ( 0.1800000 0.1039230 0.2939388), wk = 0.0031847 k( 119) = ( 0.1725000 0.0995929 0.2816913), wk = 0.0031847 k( 120) = ( 0.1650000 0.0952628 0.2694439), wk = 0.0031847 k( 121) = ( 0.1575000 0.0909327 0.2571964), wk = 0.0031847 k( 122) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0031847 k( 123) = ( 0.1425000 0.0822724 0.2327015), wk = 0.0031847 k( 124) = ( 0.1350000 0.0779423 0.2204541), wk = 0.0031847 k( 125) = ( 0.1275000 0.0736122 0.2082066), wk = 0.0031847 k( 126) = ( 0.1200000 0.0692820 0.1959592), wk = 0.0031847 k( 127) = ( 0.1125000 0.0649519 0.1837117), wk = 0.0031847 k( 128) = ( 0.1050000 0.0606218 0.1714643), wk = 0.0031847 k( 129) = ( 0.0975000 0.0562917 0.1592168), wk = 0.0031847 k( 130) = ( 0.0900000 0.0519615 0.1469694), wk = 0.0031847 k( 131) = ( 0.0825000 0.0476314 0.1347219), wk = 0.0031847 k( 132) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0031847 k( 133) = ( 0.0675000 0.0389711 0.1102270), wk = 0.0031847 k( 134) = ( 0.0600000 0.0346410 0.0979796), wk = 0.0031847 k( 135) = ( 0.0525000 0.0303109 0.0857321), wk = 0.0031847 k( 136) = ( 0.0450000 0.0259808 0.0734847), wk = 0.0031847 k( 137) = ( 0.0375000 0.0216506 0.0612372), wk = 0.0031847 k( 138) = ( 0.0300000 0.0173205 0.0489898), wk = 0.0031847 k( 139) = ( 0.0225000 0.0129904 0.0367423), wk = 0.0031847 k( 140) = ( 0.0150000 0.0086603 0.0244949), wk = 0.0031847 k( 141) = ( 0.0075000 0.0043301 0.0122474), wk = 0.0031847 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 144) = ( 0.0121951 0.0070409 0.0049786), wk = 0.0031847 k( 145) = ( 0.0243902 0.0140817 0.0099573), wk = 0.0031847 k( 146) = ( 0.0365854 0.0211226 0.0149359), wk = 0.0031847 k( 147) = ( 0.0487805 0.0281634 0.0199146), wk = 0.0031847 k( 148) = ( 0.0609756 0.0352043 0.0248932), wk = 0.0031847 k( 149) = ( 0.0731707 0.0422451 0.0298718), wk = 0.0031847 k( 150) = ( 0.0853658 0.0492860 0.0348505), wk = 0.0031847 k( 151) = ( 0.0975610 0.0563269 0.0398291), wk = 0.0031847 k( 152) = ( 0.1097561 0.0633677 0.0448077), wk = 0.0031847 k( 153) = ( 0.1219512 0.0704086 0.0497864), wk = 0.0031847 k( 154) = ( 0.1341463 0.0774494 0.0547650), wk = 0.0031847 k( 155) = ( 0.1463415 0.0844903 0.0597437), wk = 0.0031847 k( 156) = ( 0.1585366 0.0915311 0.0647223), wk = 0.0031847 k( 157) = ( 0.1707317 0.0985720 0.0697009), wk = 0.0031847 k( 158) = ( 0.1829268 0.1056129 0.0746796), wk = 0.0031847 k( 159) = ( 0.1951219 0.1126537 0.0796582), wk = 0.0031847 k( 160) = ( 0.2073171 0.1196946 0.0846368), wk = 0.0031847 k( 161) = ( 0.2195122 0.1267354 0.0896155), wk = 0.0031847 k( 162) = ( 0.2317073 0.1337763 0.0945941), wk = 0.0031847 k( 163) = ( 0.2439024 0.1408171 0.0995728), wk = 0.0031847 k( 164) = ( 0.2560976 0.1478580 0.1045514), wk = 0.0031847 k( 165) = ( 0.2682927 0.1548989 0.1095300), wk = 0.0031847 k( 166) = ( 0.2804878 0.1619397 0.1145087), wk = 0.0031847 k( 167) = ( 0.2926829 0.1689806 0.1194873), wk = 0.0031847 k( 168) = ( 0.3048781 0.1760214 0.1244659), wk = 0.0031847 k( 169) = ( 0.3170732 0.1830623 0.1294446), wk = 0.0031847 k( 170) = ( 0.3292683 0.1901031 0.1344232), wk = 0.0031847 k( 171) = ( 0.3414634 0.1971440 0.1394019), wk = 0.0031847 k( 172) = ( 0.3536585 0.2041849 0.1443805), wk = 0.0031847 k( 173) = ( 0.3658537 0.2112257 0.1493591), wk = 0.0031847 k( 174) = ( 0.3780488 0.2182666 0.1543378), wk = 0.0031847 k( 175) = ( 0.3902439 0.2253074 0.1593164), wk = 0.0031847 k( 176) = ( 0.4024390 0.2323483 0.1642950), wk = 0.0031847 k( 177) = ( 0.4146341 0.2393891 0.1692737), wk = 0.0031847 k( 178) = ( 0.4268293 0.2464300 0.1742523), wk = 0.0031847 k( 179) = ( 0.4390244 0.2534708 0.1792310), wk = 0.0031847 k( 180) = ( 0.4512195 0.2605117 0.1842096), wk = 0.0031847 k( 181) = ( 0.4634146 0.2675526 0.1891882), wk = 0.0031847 k( 182) = ( 0.4756098 0.2745934 0.1941669), wk = 0.0031847 k( 183) = ( 0.4878049 0.2816343 0.1991455), wk = 0.0031847 k( 184) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031847 k( 185) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031847 k( 186) = ( 0.5043103 0.2762322 0.2111629), wk = 0.0031847 k( 187) = ( 0.5086207 0.2637893 0.2182017), wk = 0.0031847 k( 188) = ( 0.5129310 0.2513465 0.2252404), wk = 0.0031847 k( 189) = ( 0.5172414 0.2389036 0.2322792), wk = 0.0031847 k( 190) = ( 0.5215517 0.2264607 0.2393180), wk = 0.0031847 k( 191) = ( 0.5258621 0.2140178 0.2463567), wk = 0.0031847 k( 192) = ( 0.5301724 0.2015749 0.2533955), wk = 0.0031847 k( 193) = ( 0.5344828 0.1891320 0.2604343), wk = 0.0031847 k( 194) = ( 0.5387931 0.1766891 0.2674730), wk = 0.0031847 k( 195) = ( 0.5431035 0.1642462 0.2745118), wk = 0.0031847 k( 196) = ( 0.5474138 0.1518033 0.2815505), wk = 0.0031847 k( 197) = ( 0.5517241 0.1393604 0.2885893), wk = 0.0031847 k( 198) = ( 0.5560345 0.1269175 0.2956281), wk = 0.0031847 k( 199) = ( 0.5603448 0.1144746 0.3026668), wk = 0.0031847 k( 200) = ( 0.5646552 0.1020317 0.3097056), wk = 0.0031847 k( 201) = ( 0.5689655 0.0895888 0.3167444), wk = 0.0031847 k( 202) = ( 0.5732759 0.0771459 0.3237831), wk = 0.0031847 k( 203) = ( 0.5775862 0.0647030 0.3308219), wk = 0.0031847 k( 204) = ( 0.5818965 0.0522602 0.3378607), wk = 0.0031847 k( 205) = ( 0.5862069 0.0398173 0.3448994), wk = 0.0031847 k( 206) = ( 0.5905172 0.0273744 0.3519382), wk = 0.0031847 k( 207) = ( 0.5948276 0.0149315 0.3589769), wk = 0.0031847 k( 208) = ( 0.5991379 0.0024886 0.3660157), wk = 0.0031847 k( 209) = ( 0.6034483 -0.0099543 0.3730545), wk = 0.0031847 k( 210) = ( 0.6077586 -0.0223972 0.3800932), wk = 0.0031847 k( 211) = ( 0.6120690 -0.0348401 0.3871320), wk = 0.0031847 k( 212) = ( 0.6163793 -0.0472830 0.3941708), wk = 0.0031847 k( 213) = ( 0.6206897 -0.0597259 0.4012095), wk = 0.0031847 k( 214) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031847 k( 215) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031847 k( 216) = ( 0.6176471 -0.0679236 0.4202556), wk = 0.0031847 k( 217) = ( 0.6102941 -0.0636783 0.4322629), wk = 0.0031847 k( 218) = ( 0.6029412 -0.0594331 0.4442702), wk = 0.0031847 k( 219) = ( 0.5955882 -0.0551879 0.4562775), wk = 0.0031847 k( 220) = ( 0.5882353 -0.0509427 0.4682848), wk = 0.0031847 k( 221) = ( 0.5808823 -0.0466974 0.4802921), wk = 0.0031847 k( 222) = ( 0.5735294 -0.0424522 0.4922994), wk = 0.0031847 k( 223) = ( 0.5661765 -0.0382070 0.5043067), wk = 0.0031847 k( 224) = ( 0.5588235 -0.0339618 0.5163140), wk = 0.0031847 k( 225) = ( 0.5514706 -0.0297166 0.5283213), wk = 0.0031847 k( 226) = ( 0.5441177 -0.0254713 0.5403286), wk = 0.0031847 k( 227) = ( 0.5367647 -0.0212261 0.5523359), wk = 0.0031847 k( 228) = ( 0.5294118 -0.0169809 0.5643432), wk = 0.0031847 k( 229) = ( 0.5220588 -0.0127357 0.5763505), wk = 0.0031847 k( 230) = ( 0.5147059 -0.0084904 0.5883578), wk = 0.0031847 k( 231) = ( 0.5073529 -0.0042452 0.6003651), wk = 0.0031847 k( 232) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031847 k( 233) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031847 k( 234) = ( 0.5000000 0.0087477 0.6000013), wk = 0.0031847 k( 235) = ( 0.5000000 0.0174955 0.5876301), wk = 0.0031847 k( 236) = ( 0.5000000 0.0262432 0.5752590), wk = 0.0031847 k( 237) = ( 0.5000000 0.0349909 0.5628878), wk = 0.0031847 k( 238) = ( 0.5000000 0.0437387 0.5505166), wk = 0.0031847 k( 239) = ( 0.5000000 0.0524864 0.5381455), wk = 0.0031847 k( 240) = ( 0.5000000 0.0612341 0.5257743), wk = 0.0031847 k( 241) = ( 0.5000000 0.0699819 0.5134032), wk = 0.0031847 k( 242) = ( 0.5000000 0.0787296 0.5010320), wk = 0.0031847 k( 243) = ( 0.5000000 0.0874773 0.4886608), wk = 0.0031847 k( 244) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0031847 k( 245) = ( 0.5000000 0.1049728 0.4639185), wk = 0.0031847 k( 246) = ( 0.5000000 0.1137205 0.4515473), wk = 0.0031847 k( 247) = ( 0.5000000 0.1224682 0.4391762), wk = 0.0031847 k( 248) = ( 0.5000000 0.1312160 0.4268050), wk = 0.0031847 k( 249) = ( 0.5000000 0.1399637 0.4144339), wk = 0.0031847 k( 250) = ( 0.5000000 0.1487114 0.4020627), wk = 0.0031847 k( 251) = ( 0.5000000 0.1574592 0.3896915), wk = 0.0031847 k( 252) = ( 0.5000000 0.1662069 0.3773204), wk = 0.0031847 k( 253) = ( 0.5000000 0.1749546 0.3649492), wk = 0.0031847 k( 254) = ( 0.5000000 0.1837024 0.3525781), wk = 0.0031847 k( 255) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0031847 k( 256) = ( 0.5000000 0.2011978 0.3278358), wk = 0.0031847 k( 257) = ( 0.5000000 0.2099456 0.3154646), wk = 0.0031847 k( 258) = ( 0.5000000 0.2186933 0.3030934), wk = 0.0031847 k( 259) = ( 0.5000000 0.2274410 0.2907223), wk = 0.0031847 k( 260) = ( 0.5000000 0.2361887 0.2783511), wk = 0.0031847 k( 261) = ( 0.5000000 0.2449365 0.2659800), wk = 0.0031847 k( 262) = ( 0.5000000 0.2536842 0.2536088), wk = 0.0031847 k( 263) = ( 0.5000000 0.2624319 0.2412376), wk = 0.0031847 k( 264) = ( 0.5000000 0.2711797 0.2288665), wk = 0.0031847 k( 265) = ( 0.5000000 0.2799274 0.2164953), wk = 0.0031847 k( 266) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031847 k( 267) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031847 k( 268) = ( 0.4956897 0.2861866 0.2182017), wk = 0.0031847 k( 269) = ( 0.4913793 0.2836980 0.2322792), wk = 0.0031847 k( 270) = ( 0.4870690 0.2812094 0.2463567), wk = 0.0031847 k( 271) = ( 0.4827586 0.2787208 0.2604343), wk = 0.0031847 k( 272) = ( 0.4784483 0.2762322 0.2745118), wk = 0.0031847 k( 273) = ( 0.4741379 0.2737437 0.2885893), wk = 0.0031847 k( 274) = ( 0.4698276 0.2712551 0.3026668), wk = 0.0031847 k( 275) = ( 0.4655172 0.2687665 0.3167444), wk = 0.0031847 k( 276) = ( 0.4612069 0.2662779 0.3308219), wk = 0.0031847 k( 277) = ( 0.4568966 0.2637893 0.3448994), wk = 0.0031847 k( 278) = ( 0.4525862 0.2613008 0.3589769), wk = 0.0031847 k( 279) = ( 0.4482759 0.2588122 0.3730545), wk = 0.0031847 k( 280) = ( 0.4439655 0.2563236 0.3871320), wk = 0.0031847 k( 281) = ( 0.4396552 0.2538350 0.4012095), wk = 0.0031847 k( 282) = ( 0.4353448 0.2513465 0.4152870), wk = 0.0031847 k( 283) = ( 0.4310345 0.2488579 0.4293646), wk = 0.0031847 k( 284) = ( 0.4267241 0.2463693 0.4434421), wk = 0.0031847 k( 285) = ( 0.4224138 0.2438807 0.4575196), wk = 0.0031847 k( 286) = ( 0.4181034 0.2413921 0.4715972), wk = 0.0031847 k( 287) = ( 0.4137931 0.2389036 0.4856747), wk = 0.0031847 k( 288) = ( 0.4094828 0.2364150 0.4997522), wk = 0.0031847 k( 289) = ( 0.4051724 0.2339264 0.5138297), wk = 0.0031847 k( 290) = ( 0.4008621 0.2314378 0.5279073), wk = 0.0031847 k( 291) = ( 0.3965517 0.2289492 0.5419848), wk = 0.0031847 k( 292) = ( 0.3922414 0.2264607 0.5560623), wk = 0.0031847 k( 293) = ( 0.3879310 0.2239721 0.5701399), wk = 0.0031847 k( 294) = ( 0.3836207 0.2214835 0.5842174), wk = 0.0031847 k( 295) = ( 0.3793103 0.2189949 0.5982949), wk = 0.0031847 k( 296) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031847 k( 297) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031847 k( 298) = ( 0.6176471 -0.0849044 0.4082483), wk = 0.0031847 k( 299) = ( 0.6102941 -0.0976401 0.4082483), wk = 0.0031847 k( 300) = ( 0.6029412 -0.1103758 0.4082483), wk = 0.0031847 k( 301) = ( 0.5955882 -0.1231115 0.4082483), wk = 0.0031847 k( 302) = ( 0.5882353 -0.1358471 0.4082483), wk = 0.0031847 k( 303) = ( 0.5808823 -0.1485828 0.4082483), wk = 0.0031847 k( 304) = ( 0.5735294 -0.1613185 0.4082483), wk = 0.0031847 k( 305) = ( 0.5661765 -0.1740541 0.4082483), wk = 0.0031847 k( 306) = ( 0.5588235 -0.1867898 0.4082483), wk = 0.0031847 k( 307) = ( 0.5514706 -0.1995255 0.4082483), wk = 0.0031847 k( 308) = ( 0.5441177 -0.2122611 0.4082483), wk = 0.0031847 k( 309) = ( 0.5367647 -0.2249968 0.4082483), wk = 0.0031847 k( 310) = ( 0.5294118 -0.2377325 0.4082483), wk = 0.0031847 k( 311) = ( 0.5220588 -0.2504681 0.4082483), wk = 0.0031847 k( 312) = ( 0.5147059 -0.2632038 0.4082483), wk = 0.0031847 k( 313) = ( 0.5073529 -0.2759395 0.4082483), wk = 0.0031847 k( 314) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031847 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 2) = ( 0.0106383 -0.0000000 0.0106383), wk = 0.0031847 k( 3) = ( 0.0212766 -0.0000000 0.0212766), wk = 0.0031847 k( 4) = ( 0.0319149 -0.0000000 0.0319149), wk = 0.0031847 k( 5) = ( 0.0425532 -0.0000000 0.0425532), wk = 0.0031847 k( 6) = ( 0.0531915 0.0000000 0.0531915), wk = 0.0031847 k( 7) = ( 0.0638298 0.0000000 0.0638298), wk = 0.0031847 k( 8) = ( 0.0744681 0.0000000 0.0744681), wk = 0.0031847 k( 9) = ( 0.0851064 -0.0000000 0.0851064), wk = 0.0031847 k( 10) = ( 0.0957447 0.0000000 0.0957447), wk = 0.0031847 k( 11) = ( 0.1063830 0.0000000 0.1063830), wk = 0.0031847 k( 12) = ( 0.1170213 -0.0000000 0.1170213), wk = 0.0031847 k( 13) = ( 0.1276596 0.0000000 0.1276596), wk = 0.0031847 k( 14) = ( 0.1382979 0.0000000 0.1382979), wk = 0.0031847 k( 15) = ( 0.1489362 0.0000000 0.1489362), wk = 0.0031847 k( 16) = ( 0.1595745 0.0000000 0.1595745), wk = 0.0031847 k( 17) = ( 0.1702128 -0.0000000 0.1702128), wk = 0.0031847 k( 18) = ( 0.1808511 -0.0000000 0.1808511), wk = 0.0031847 k( 19) = ( 0.1914894 0.0000000 0.1914894), wk = 0.0031847 k( 20) = ( 0.2021277 0.0000000 0.2021277), wk = 0.0031847 k( 21) = ( 0.2127660 0.0000000 0.2127660), wk = 0.0031847 k( 22) = ( 0.2234043 0.0000000 0.2234043), wk = 0.0031847 k( 23) = ( 0.2340425 -0.0000000 0.2340425), wk = 0.0031847 k( 24) = ( 0.2446809 0.0000000 0.2446809), wk = 0.0031847 k( 25) = ( 0.2553191 0.0000000 0.2553191), wk = 0.0031847 k( 26) = ( 0.2659574 0.0000000 0.2659574), wk = 0.0031847 k( 27) = ( 0.2765957 0.0000000 0.2765957), wk = 0.0031847 k( 28) = ( 0.2872340 0.0000000 0.2872340), wk = 0.0031847 k( 29) = ( 0.2978723 0.0000000 0.2978723), wk = 0.0031847 k( 30) = ( 0.3085106 0.0000000 0.3085106), wk = 0.0031847 k( 31) = ( 0.3191489 0.0000000 0.3191489), wk = 0.0031847 k( 32) = ( 0.3297872 0.0000000 0.3297872), wk = 0.0031847 k( 33) = ( 0.3404255 0.0000000 0.3404255), wk = 0.0031847 k( 34) = ( 0.3510638 0.0000000 0.3510638), wk = 0.0031847 k( 35) = ( 0.3617021 0.0000000 0.3617021), wk = 0.0031847 k( 36) = ( 0.3723404 -0.0000000 0.3723404), wk = 0.0031847 k( 37) = ( 0.3829787 0.0000000 0.3829787), wk = 0.0031847 k( 38) = ( 0.3936170 0.0000000 0.3936170), wk = 0.0031847 k( 39) = ( 0.4042553 0.0000000 0.4042553), wk = 0.0031847 k( 40) = ( 0.4148936 0.0000000 0.4148936), wk = 0.0031847 k( 41) = ( 0.4255319 0.0000000 0.4255319), wk = 0.0031847 k( 42) = ( 0.4361702 0.0000000 0.4361702), wk = 0.0031847 k( 43) = ( 0.4468085 0.0000000 0.4468085), wk = 0.0031847 k( 44) = ( 0.4574468 0.0000000 0.4574468), wk = 0.0031847 k( 45) = ( 0.4680851 0.0000000 0.4680851), wk = 0.0031847 k( 46) = ( 0.4787234 0.0000000 0.4787234), wk = 0.0031847 k( 47) = ( 0.4893617 0.0000000 0.4893617), wk = 0.0031847 k( 48) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031847 k( 49) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031847 k( 50) = ( 0.5000000 0.0104167 0.5104167), wk = 0.0031847 k( 51) = ( 0.5000000 0.0208333 0.5208333), wk = 0.0031847 k( 52) = ( 0.5000000 0.0312500 0.5312500), wk = 0.0031847 k( 53) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0031847 k( 54) = ( 0.5000000 0.0520833 0.5520833), wk = 0.0031847 k( 55) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0031847 k( 56) = ( 0.5000000 0.0729167 0.5729167), wk = 0.0031847 k( 57) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0031847 k( 58) = ( 0.5000000 0.0937500 0.5937500), wk = 0.0031847 k( 59) = ( 0.5000000 0.1041667 0.6041667), wk = 0.0031847 k( 60) = ( 0.5000000 0.1145833 0.6145833), wk = 0.0031847 k( 61) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0031847 k( 62) = ( 0.5000000 0.1354167 0.6354167), wk = 0.0031847 k( 63) = ( 0.5000000 0.1458333 0.6458333), wk = 0.0031847 k( 64) = ( 0.5000000 0.1562500 0.6562500), wk = 0.0031847 k( 65) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0031847 k( 66) = ( 0.5000000 0.1770833 0.6770833), wk = 0.0031847 k( 67) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0031847 k( 68) = ( 0.5000000 0.1979167 0.6979167), wk = 0.0031847 k( 69) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0031847 k( 70) = ( 0.5000000 0.2187500 0.7187500), wk = 0.0031847 k( 71) = ( 0.5000000 0.2291667 0.7291667), wk = 0.0031847 k( 72) = ( 0.5000000 0.2395833 0.7395833), wk = 0.0031847 k( 73) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031847 k( 74) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031847 k( 75) = ( 0.4926471 0.2573529 0.7500000), wk = 0.0031847 k( 76) = ( 0.4852941 0.2647059 0.7500000), wk = 0.0031847 k( 77) = ( 0.4779412 0.2720588 0.7500000), wk = 0.0031847 k( 78) = ( 0.4705882 0.2794118 0.7500000), wk = 0.0031847 k( 79) = ( 0.4632353 0.2867647 0.7500000), wk = 0.0031847 k( 80) = ( 0.4558823 0.2941177 0.7500000), wk = 0.0031847 k( 81) = ( 0.4485294 0.3014706 0.7500000), wk = 0.0031847 k( 82) = ( 0.4411765 0.3088235 0.7500000), wk = 0.0031847 k( 83) = ( 0.4338235 0.3161765 0.7500000), wk = 0.0031847 k( 84) = ( 0.4264706 0.3235294 0.7500000), wk = 0.0031847 k( 85) = ( 0.4191177 0.3308824 0.7500000), wk = 0.0031847 k( 86) = ( 0.4117647 0.3382353 0.7500000), wk = 0.0031847 k( 87) = ( 0.4044118 0.3455882 0.7500000), wk = 0.0031847 k( 88) = ( 0.3970588 0.3529412 0.7500000), wk = 0.0031847 k( 89) = ( 0.3897059 0.3602941 0.7500000), wk = 0.0031847 k( 90) = ( 0.3823529 0.3676471 0.7500000), wk = 0.0031847 k( 91) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031847 k( 92) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031847 k( 93) = ( 0.3675000 0.3675000 0.7350000), wk = 0.0031847 k( 94) = ( 0.3600000 0.3600000 0.7200000), wk = 0.0031847 k( 95) = ( 0.3525000 0.3525000 0.7050000), wk = 0.0031847 k( 96) = ( 0.3450000 0.3450000 0.6900000), wk = 0.0031847 k( 97) = ( 0.3375000 0.3375000 0.6750000), wk = 0.0031847 k( 98) = ( 0.3300000 0.3300000 0.6600000), wk = 0.0031847 k( 99) = ( 0.3225000 0.3225000 0.6450000), wk = 0.0031847 k( 100) = ( 0.3150000 0.3150000 0.6300000), wk = 0.0031847 k( 101) = ( 0.3075000 0.3075000 0.6150000), wk = 0.0031847 k( 102) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0031847 k( 103) = ( 0.2925000 0.2925000 0.5850000), wk = 0.0031847 k( 104) = ( 0.2850000 0.2850000 0.5700000), wk = 0.0031847 k( 105) = ( 0.2775000 0.2775000 0.5550000), wk = 0.0031847 k( 106) = ( 0.2700000 0.2700000 0.5400000), wk = 0.0031847 k( 107) = ( 0.2625000 0.2625000 0.5250000), wk = 0.0031847 k( 108) = ( 0.2550000 0.2550000 0.5100000), wk = 0.0031847 k( 109) = ( 0.2475000 0.2475000 0.4950000), wk = 0.0031847 k( 110) = ( 0.2400000 0.2400000 0.4800000), wk = 0.0031847 k( 111) = ( 0.2325000 0.2325000 0.4650000), wk = 0.0031847 k( 112) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0031847 k( 113) = ( 0.2175000 0.2175000 0.4350000), wk = 0.0031847 k( 114) = ( 0.2100000 0.2100000 0.4200000), wk = 0.0031847 k( 115) = ( 0.2025000 0.2025000 0.4050000), wk = 0.0031847 k( 116) = ( 0.1950000 0.1950000 0.3900000), wk = 0.0031847 k( 117) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0031847 k( 118) = ( 0.1800000 0.1800000 0.3600000), wk = 0.0031847 k( 119) = ( 0.1725000 0.1725000 0.3450000), wk = 0.0031847 k( 120) = ( 0.1650000 0.1650000 0.3300000), wk = 0.0031847 k( 121) = ( 0.1575000 0.1575000 0.3150000), wk = 0.0031847 k( 122) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0031847 k( 123) = ( 0.1425000 0.1425000 0.2850000), wk = 0.0031847 k( 124) = ( 0.1350000 0.1350000 0.2700000), wk = 0.0031847 k( 125) = ( 0.1275000 0.1275000 0.2550000), wk = 0.0031847 k( 126) = ( 0.1200000 0.1200000 0.2400000), wk = 0.0031847 k( 127) = ( 0.1125000 0.1125000 0.2250000), wk = 0.0031847 k( 128) = ( 0.1050000 0.1050000 0.2100000), wk = 0.0031847 k( 129) = ( 0.0975000 0.0975000 0.1950000), wk = 0.0031847 k( 130) = ( 0.0900000 0.0900000 0.1800000), wk = 0.0031847 k( 131) = ( 0.0825000 0.0825000 0.1650000), wk = 0.0031847 k( 132) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0031847 k( 133) = ( 0.0675000 0.0675000 0.1350000), wk = 0.0031847 k( 134) = ( 0.0600000 0.0600000 0.1200000), wk = 0.0031847 k( 135) = ( 0.0525000 0.0525000 0.1050000), wk = 0.0031847 k( 136) = ( 0.0450000 0.0450000 0.0900000), wk = 0.0031847 k( 137) = ( 0.0375000 0.0375000 0.0750000), wk = 0.0031847 k( 138) = ( 0.0300000 0.0300000 0.0600000), wk = 0.0031847 k( 139) = ( 0.0225000 0.0225000 0.0450000), wk = 0.0031847 k( 140) = ( 0.0150000 0.0150000 0.0300000), wk = 0.0031847 k( 141) = ( 0.0075000 0.0075000 0.0150000), wk = 0.0031847 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 144) = ( 0.0121951 0.0121951 0.0121951), wk = 0.0031847 k( 145) = ( 0.0243902 0.0243902 0.0243902), wk = 0.0031847 k( 146) = ( 0.0365854 0.0365854 0.0365854), wk = 0.0031847 k( 147) = ( 0.0487805 0.0487805 0.0487805), wk = 0.0031847 k( 148) = ( 0.0609756 0.0609756 0.0609756), wk = 0.0031847 k( 149) = ( 0.0731707 0.0731707 0.0731707), wk = 0.0031847 k( 150) = ( 0.0853658 0.0853658 0.0853659), wk = 0.0031847 k( 151) = ( 0.0975610 0.0975610 0.0975610), wk = 0.0031847 k( 152) = ( 0.1097561 0.1097561 0.1097561), wk = 0.0031847 k( 153) = ( 0.1219512 0.1219512 0.1219512), wk = 0.0031847 k( 154) = ( 0.1341463 0.1341463 0.1341463), wk = 0.0031847 k( 155) = ( 0.1463415 0.1463415 0.1463415), wk = 0.0031847 k( 156) = ( 0.1585366 0.1585366 0.1585366), wk = 0.0031847 k( 157) = ( 0.1707317 0.1707317 0.1707317), wk = 0.0031847 k( 158) = ( 0.1829268 0.1829268 0.1829268), wk = 0.0031847 k( 159) = ( 0.1951219 0.1951219 0.1951219), wk = 0.0031847 k( 160) = ( 0.2073171 0.2073171 0.2073171), wk = 0.0031847 k( 161) = ( 0.2195122 0.2195122 0.2195122), wk = 0.0031847 k( 162) = ( 0.2317073 0.2317073 0.2317073), wk = 0.0031847 k( 163) = ( 0.2439024 0.2439024 0.2439024), wk = 0.0031847 k( 164) = ( 0.2560976 0.2560976 0.2560976), wk = 0.0031847 k( 165) = ( 0.2682927 0.2682927 0.2682927), wk = 0.0031847 k( 166) = ( 0.2804878 0.2804878 0.2804878), wk = 0.0031847 k( 167) = ( 0.2926829 0.2926829 0.2926829), wk = 0.0031847 k( 168) = ( 0.3048781 0.3048781 0.3048781), wk = 0.0031847 k( 169) = ( 0.3170732 0.3170732 0.3170732), wk = 0.0031847 k( 170) = ( 0.3292683 0.3292683 0.3292683), wk = 0.0031847 k( 171) = ( 0.3414634 0.3414634 0.3414634), wk = 0.0031847 k( 172) = ( 0.3536585 0.3536585 0.3536585), wk = 0.0031847 k( 173) = ( 0.3658537 0.3658537 0.3658537), wk = 0.0031847 k( 174) = ( 0.3780488 0.3780488 0.3780488), wk = 0.0031847 k( 175) = ( 0.3902439 0.3902439 0.3902439), wk = 0.0031847 k( 176) = ( 0.4024390 0.4024390 0.4024390), wk = 0.0031847 k( 177) = ( 0.4146341 0.4146341 0.4146341), wk = 0.0031847 k( 178) = ( 0.4268293 0.4268293 0.4268293), wk = 0.0031847 k( 179) = ( 0.4390244 0.4390244 0.4390244), wk = 0.0031847 k( 180) = ( 0.4512195 0.4512195 0.4512195), wk = 0.0031847 k( 181) = ( 0.4634146 0.4634146 0.4634146), wk = 0.0031847 k( 182) = ( 0.4756098 0.4756098 0.4756098), wk = 0.0031847 k( 183) = ( 0.4878049 0.4878049 0.4878049), wk = 0.0031847 k( 184) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 185) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 186) = ( 0.5043103 0.4913793 0.5043103), wk = 0.0031847 k( 187) = ( 0.5086207 0.4827586 0.5086207), wk = 0.0031847 k( 188) = ( 0.5129310 0.4741379 0.5129310), wk = 0.0031847 k( 189) = ( 0.5172414 0.4655172 0.5172414), wk = 0.0031847 k( 190) = ( 0.5215517 0.4568966 0.5215517), wk = 0.0031847 k( 191) = ( 0.5258621 0.4482759 0.5258621), wk = 0.0031847 k( 192) = ( 0.5301724 0.4396552 0.5301724), wk = 0.0031847 k( 193) = ( 0.5344828 0.4310345 0.5344828), wk = 0.0031847 k( 194) = ( 0.5387931 0.4224138 0.5387931), wk = 0.0031847 k( 195) = ( 0.5431035 0.4137931 0.5431035), wk = 0.0031847 k( 196) = ( 0.5474138 0.4051724 0.5474138), wk = 0.0031847 k( 197) = ( 0.5517241 0.3965517 0.5517241), wk = 0.0031847 k( 198) = ( 0.5560345 0.3879310 0.5560345), wk = 0.0031847 k( 199) = ( 0.5603448 0.3793103 0.5603448), wk = 0.0031847 k( 200) = ( 0.5646552 0.3706897 0.5646552), wk = 0.0031847 k( 201) = ( 0.5689655 0.3620690 0.5689655), wk = 0.0031847 k( 202) = ( 0.5732759 0.3534483 0.5732759), wk = 0.0031847 k( 203) = ( 0.5775862 0.3448276 0.5775862), wk = 0.0031847 k( 204) = ( 0.5818965 0.3362069 0.5818965), wk = 0.0031847 k( 205) = ( 0.5862069 0.3275862 0.5862069), wk = 0.0031847 k( 206) = ( 0.5905172 0.3189655 0.5905172), wk = 0.0031847 k( 207) = ( 0.5948276 0.3103448 0.5948276), wk = 0.0031847 k( 208) = ( 0.5991379 0.3017241 0.5991379), wk = 0.0031847 k( 209) = ( 0.6034483 0.2931034 0.6034483), wk = 0.0031847 k( 210) = ( 0.6077586 0.2844828 0.6077586), wk = 0.0031847 k( 211) = ( 0.6120690 0.2758621 0.6120690), wk = 0.0031847 k( 212) = ( 0.6163793 0.2672414 0.6163793), wk = 0.0031847 k( 213) = ( 0.6206897 0.2586207 0.6206897), wk = 0.0031847 k( 214) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031847 k( 215) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031847 k( 216) = ( 0.6176471 0.2500000 0.6323529), wk = 0.0031847 k( 217) = ( 0.6102941 0.2500000 0.6397059), wk = 0.0031847 k( 218) = ( 0.6029412 0.2500000 0.6470588), wk = 0.0031847 k( 219) = ( 0.5955882 0.2500000 0.6544118), wk = 0.0031847 k( 220) = ( 0.5882353 0.2500000 0.6617647), wk = 0.0031847 k( 221) = ( 0.5808823 0.2500000 0.6691177), wk = 0.0031847 k( 222) = ( 0.5735294 0.2500000 0.6764706), wk = 0.0031847 k( 223) = ( 0.5661765 0.2500000 0.6838235), wk = 0.0031847 k( 224) = ( 0.5588235 0.2500000 0.6911765), wk = 0.0031847 k( 225) = ( 0.5514706 0.2500000 0.6985294), wk = 0.0031847 k( 226) = ( 0.5441177 0.2500000 0.7058823), wk = 0.0031847 k( 227) = ( 0.5367647 0.2500000 0.7132353), wk = 0.0031847 k( 228) = ( 0.5294118 0.2500000 0.7205882), wk = 0.0031847 k( 229) = ( 0.5220588 0.2500000 0.7279412), wk = 0.0031847 k( 230) = ( 0.5147059 0.2500000 0.7352941), wk = 0.0031847 k( 231) = ( 0.5073529 0.2500000 0.7426471), wk = 0.0031847 k( 232) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031847 k( 233) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031847 k( 234) = ( 0.5000000 0.2575758 0.7424242), wk = 0.0031847 k( 235) = ( 0.5000000 0.2651515 0.7348485), wk = 0.0031847 k( 236) = ( 0.5000000 0.2727273 0.7272727), wk = 0.0031847 k( 237) = ( 0.5000000 0.2803030 0.7196970), wk = 0.0031847 k( 238) = ( 0.5000000 0.2878788 0.7121212), wk = 0.0031847 k( 239) = ( 0.5000000 0.2954546 0.7045455), wk = 0.0031847 k( 240) = ( 0.5000000 0.3030303 0.6969697), wk = 0.0031847 k( 241) = ( 0.5000000 0.3106061 0.6893939), wk = 0.0031847 k( 242) = ( 0.5000000 0.3181818 0.6818182), wk = 0.0031847 k( 243) = ( 0.5000000 0.3257576 0.6742424), wk = 0.0031847 k( 244) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0031847 k( 245) = ( 0.5000000 0.3409091 0.6590909), wk = 0.0031847 k( 246) = ( 0.5000000 0.3484849 0.6515152), wk = 0.0031847 k( 247) = ( 0.5000000 0.3560606 0.6439394), wk = 0.0031847 k( 248) = ( 0.5000000 0.3636364 0.6363636), wk = 0.0031847 k( 249) = ( 0.5000000 0.3712121 0.6287879), wk = 0.0031847 k( 250) = ( 0.5000000 0.3787879 0.6212121), wk = 0.0031847 k( 251) = ( 0.5000000 0.3863636 0.6136364), wk = 0.0031847 k( 252) = ( 0.5000000 0.3939394 0.6060606), wk = 0.0031847 k( 253) = ( 0.5000000 0.4015152 0.5984848), wk = 0.0031847 k( 254) = ( 0.5000000 0.4090909 0.5909091), wk = 0.0031847 k( 255) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0031847 k( 256) = ( 0.5000000 0.4242424 0.5757576), wk = 0.0031847 k( 257) = ( 0.5000000 0.4318182 0.5681818), wk = 0.0031847 k( 258) = ( 0.5000000 0.4393939 0.5606061), wk = 0.0031847 k( 259) = ( 0.5000000 0.4469697 0.5530303), wk = 0.0031847 k( 260) = ( 0.5000000 0.4545455 0.5454545), wk = 0.0031847 k( 261) = ( 0.5000000 0.4621212 0.5378788), wk = 0.0031847 k( 262) = ( 0.5000000 0.4696970 0.5303030), wk = 0.0031847 k( 263) = ( 0.5000000 0.4772727 0.5227273), wk = 0.0031847 k( 264) = ( 0.5000000 0.4848485 0.5151515), wk = 0.0031847 k( 265) = ( 0.5000000 0.4924242 0.5075758), wk = 0.0031847 k( 266) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 267) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 268) = ( 0.4956897 0.4956897 0.5086207), wk = 0.0031847 k( 269) = ( 0.4913793 0.4913793 0.5172414), wk = 0.0031847 k( 270) = ( 0.4870690 0.4870690 0.5258621), wk = 0.0031847 k( 271) = ( 0.4827586 0.4827586 0.5344828), wk = 0.0031847 k( 272) = ( 0.4784483 0.4784483 0.5431035), wk = 0.0031847 k( 273) = ( 0.4741379 0.4741379 0.5517241), wk = 0.0031847 k( 274) = ( 0.4698276 0.4698276 0.5603448), wk = 0.0031847 k( 275) = ( 0.4655172 0.4655172 0.5689655), wk = 0.0031847 k( 276) = ( 0.4612069 0.4612069 0.5775862), wk = 0.0031847 k( 277) = ( 0.4568966 0.4568966 0.5862069), wk = 0.0031847 k( 278) = ( 0.4525862 0.4525862 0.5948276), wk = 0.0031847 k( 279) = ( 0.4482759 0.4482759 0.6034483), wk = 0.0031847 k( 280) = ( 0.4439655 0.4439655 0.6120690), wk = 0.0031847 k( 281) = ( 0.4396552 0.4396552 0.6206897), wk = 0.0031847 k( 282) = ( 0.4353448 0.4353448 0.6293103), wk = 0.0031847 k( 283) = ( 0.4310345 0.4310345 0.6379310), wk = 0.0031847 k( 284) = ( 0.4267241 0.4267241 0.6465517), wk = 0.0031847 k( 285) = ( 0.4224138 0.4224138 0.6551724), wk = 0.0031847 k( 286) = ( 0.4181034 0.4181034 0.6637931), wk = 0.0031847 k( 287) = ( 0.4137931 0.4137931 0.6724138), wk = 0.0031847 k( 288) = ( 0.4094828 0.4094828 0.6810345), wk = 0.0031847 k( 289) = ( 0.4051724 0.4051724 0.6896552), wk = 0.0031847 k( 290) = ( 0.4008621 0.4008621 0.6982759), wk = 0.0031847 k( 291) = ( 0.3965517 0.3965517 0.7068965), wk = 0.0031847 k( 292) = ( 0.3922414 0.3922414 0.7155172), wk = 0.0031847 k( 293) = ( 0.3879310 0.3879310 0.7241379), wk = 0.0031847 k( 294) = ( 0.3836207 0.3836207 0.7327586), wk = 0.0031847 k( 295) = ( 0.3793103 0.3793103 0.7413793), wk = 0.0031847 k( 296) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031847 k( 297) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031847 k( 298) = ( 0.6176471 0.2352941 0.6176471), wk = 0.0031847 k( 299) = ( 0.6102941 0.2205882 0.6102941), wk = 0.0031847 k( 300) = ( 0.6029412 0.2058823 0.6029412), wk = 0.0031847 k( 301) = ( 0.5955882 0.1911765 0.5955882), wk = 0.0031847 k( 302) = ( 0.5882353 0.1764706 0.5882353), wk = 0.0031847 k( 303) = ( 0.5808823 0.1617647 0.5808823), wk = 0.0031847 k( 304) = ( 0.5735294 0.1470588 0.5735294), wk = 0.0031847 k( 305) = ( 0.5661765 0.1323529 0.5661765), wk = 0.0031847 k( 306) = ( 0.5588235 0.1176471 0.5588235), wk = 0.0031847 k( 307) = ( 0.5514706 0.1029412 0.5514706), wk = 0.0031847 k( 308) = ( 0.5441177 0.0882353 0.5441177), wk = 0.0031847 k( 309) = ( 0.5367647 0.0735294 0.5367647), wk = 0.0031847 k( 310) = ( 0.5294118 0.0588235 0.5294118), wk = 0.0031847 k( 311) = ( 0.5220588 0.0441177 0.5220588), wk = 0.0031847 k( 312) = ( 0.5147059 0.0294118 0.5147059), wk = 0.0031847 k( 313) = ( 0.5073529 0.0147059 0.5073529), wk = 0.0031847 k( 314) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031847 Dense grid: 27725 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 226, 34) NL pseudopotentials 0.11 Mb ( 113, 64) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 866) G-vector shells 0.00 Mb ( 250) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.47 Mb ( 226, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.07 Mb ( 64, 2, 34) The potential is recalculated from file : ./BiI3.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.7 secs Computing kpt #: 2 total cpu time spent up to now is 2.1 secs Computing kpt #: 3 total cpu time spent up to now is 2.5 secs Computing kpt #: 4 total cpu time spent up to now is 2.9 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 5.0 secs Computing kpt #: 10 total cpu time spent up to now is 5.3 secs Computing kpt #: 11 total cpu time spent up to now is 5.7 secs Computing kpt #: 12 total cpu time spent up to now is 6.2 secs Computing kpt #: 13 total cpu time spent up to now is 6.5 secs Computing kpt #: 14 total cpu time spent up to now is 6.9 secs Computing kpt #: 15 total cpu time spent up to now is 7.3 secs Computing kpt #: 16 total cpu time spent up to now is 7.7 secs Computing kpt #: 17 total cpu time spent up to now is 8.2 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 10.8 secs Computing kpt #: 25 total cpu time spent up to now is 11.2 secs Computing kpt #: 26 total cpu time spent up to now is 11.5 secs Computing kpt #: 27 total cpu time spent up to now is 11.9 secs Computing kpt #: 28 total cpu time spent up to now is 12.3 secs Computing kpt #: 29 total cpu time spent up to now is 12.7 secs Computing kpt #: 30 total cpu time spent up to now is 13.0 secs Computing kpt #: 31 total cpu time spent up to now is 13.4 secs Computing kpt #: 32 total cpu time spent up to now is 13.7 secs Computing kpt #: 33 total cpu time spent up to now is 14.1 secs Computing kpt #: 34 total cpu time spent up to now is 14.5 secs Computing kpt #: 35 total cpu time spent up to now is 14.9 secs Computing kpt #: 36 total cpu time spent up to now is 15.4 secs Computing kpt #: 37 total cpu time spent up to now is 15.8 secs Computing kpt #: 38 total cpu time spent up to now is 16.2 secs Computing kpt #: 39 total cpu time spent up to now is 16.6 secs Computing kpt #: 40 total cpu time spent up to now is 17.1 secs Computing kpt #: 41 total cpu time spent up to now is 17.5 secs Computing kpt #: 42 total cpu time spent up to now is 18.0 secs Computing kpt #: 43 total cpu time spent up to now is 18.4 secs Computing kpt #: 44 total cpu time spent up to now is 18.9 secs Computing kpt #: 45 total cpu time spent up to now is 19.3 secs Computing kpt #: 46 total cpu time spent up to now is 19.8 secs Computing kpt #: 47 total cpu time spent up to now is 20.3 secs Computing kpt #: 48 total cpu time spent up to now is 20.7 secs Computing kpt #: 49 total cpu time spent up to now is 21.2 secs Computing kpt #: 50 total cpu time spent up to now is 21.9 secs Computing kpt #: 51 total cpu time spent up to now is 22.5 secs Computing kpt #: 52 total cpu time spent up to now is 23.0 secs Computing kpt #: 53 total cpu time spent up to now is 23.4 secs Computing kpt #: 54 total cpu time spent up to now is 23.9 secs Computing kpt #: 55 total cpu time spent up to now is 24.4 secs Computing kpt #: 56 total cpu time spent up to now is 24.8 secs Computing kpt #: 57 total cpu time spent up to now is 25.3 secs Computing kpt #: 58 total cpu time spent up to now is 25.8 secs Computing kpt #: 59 total cpu time spent up to now is 26.3 secs Computing kpt #: 60 total cpu time spent up to now is 26.8 secs Computing kpt #: 61 total cpu time spent up to now is 27.2 secs Computing kpt #: 62 total cpu time spent up to now is 27.7 secs Computing kpt #: 63 total cpu time spent up to now is 28.2 secs Computing kpt #: 64 total cpu time spent up to now is 28.7 secs Computing kpt #: 65 total cpu time spent up to now is 29.2 secs Computing kpt #: 66 total cpu time spent up to now is 29.6 secs Computing kpt #: 67 total cpu time spent up to now is 30.1 secs Computing kpt #: 68 total cpu time spent up to now is 30.6 secs Computing kpt #: 69 total cpu time spent up to now is 31.1 secs Computing kpt #: 70 total cpu time spent up to now is 31.6 secs Computing kpt #: 71 total cpu time spent up to now is 32.1 secs Computing kpt #: 72 total cpu time spent up to now is 32.7 secs Computing kpt #: 73 total cpu time spent up to now is 33.3 secs Computing kpt #: 74 total cpu time spent up to now is 33.9 secs Computing kpt #: 75 total cpu time spent up to now is 34.5 secs Computing kpt #: 76 total cpu time spent up to now is 35.1 secs Computing kpt #: 77 total cpu time spent up to now is 35.7 secs Computing kpt #: 78 total cpu time spent up to now is 36.2 secs Computing kpt #: 79 total cpu time spent up to now is 36.8 secs Computing kpt #: 80 total cpu time spent up to now is 37.3 secs Computing kpt #: 81 total cpu time spent up to now is 37.8 secs Computing kpt #: 82 total cpu time spent up to now is 38.3 secs Computing kpt #: 83 total cpu time spent up to now is 38.8 secs Computing kpt #: 84 total cpu time spent up to now is 39.4 secs Computing kpt #: 85 total cpu time spent up to now is 39.9 secs Computing kpt #: 86 total cpu time spent up to now is 40.4 secs Computing kpt #: 87 total cpu time spent up to now is 41.0 secs Computing kpt #: 88 total cpu time spent up to now is 41.5 secs Computing kpt #: 89 total cpu time spent up to now is 42.0 secs Computing kpt #: 90 total cpu time spent up to now is 42.5 secs Computing kpt #: 91 total cpu time spent up to now is 43.1 secs Computing kpt #: 92 total cpu time spent up to now is 43.6 secs Computing kpt #: 93 total cpu time spent up to now is 44.1 secs Computing kpt #: 94 total cpu time spent up to now is 44.7 secs Computing kpt #: 95 total cpu time spent up to now is 45.3 secs Computing kpt #: 96 total cpu time spent up to now is 45.9 secs Computing kpt #: 97 total cpu time spent up to now is 46.5 secs Computing kpt #: 98 total cpu time spent up to now is 47.0 secs Computing kpt #: 99 total cpu time spent up to now is 47.5 secs Computing kpt #: 100 total cpu time spent up to now is 47.9 secs Computing kpt #: 101 total cpu time spent up to now is 48.4 secs Computing kpt #: 102 total cpu time spent up to now is 48.9 secs Computing kpt #: 103 total cpu time spent up to now is 49.3 secs Computing kpt #: 104 total cpu time spent up to now is 49.8 secs Computing kpt #: 105 total cpu time spent up to now is 50.2 secs Computing kpt #: 106 total cpu time spent up to now is 50.7 secs Computing kpt #: 107 total cpu time spent up to now is 51.0 secs Computing kpt #: 108 total cpu time spent up to now is 51.4 secs Computing kpt #: 109 total cpu time spent up to now is 51.8 secs Computing kpt #: 110 total cpu time spent up to now is 52.3 secs Computing kpt #: 111 total cpu time spent up to now is 52.8 secs Computing kpt #: 112 total cpu time spent up to now is 53.2 secs Computing kpt #: 113 total cpu time spent up to now is 53.6 secs Computing kpt #: 114 total cpu time spent up to now is 53.9 secs Computing kpt #: 115 total cpu time spent up to now is 54.3 secs Computing kpt #: 116 total cpu time spent up to now is 54.7 secs Computing kpt #: 117 total cpu time spent up to now is 55.1 secs Computing kpt #: 118 total cpu time spent up to now is 55.6 secs Computing kpt #: 119 total cpu time spent up to now is 56.0 secs Computing kpt #: 120 total cpu time spent up to now is 56.5 secs Computing kpt #: 121 total cpu time spent up to now is 56.9 secs Computing kpt #: 122 total cpu time spent up to now is 57.3 secs Computing kpt #: 123 total cpu time spent up to now is 57.8 secs Computing kpt #: 124 total cpu time spent up to now is 58.1 secs Computing kpt #: 125 total cpu time spent up to now is 58.5 secs Computing kpt #: 126 total cpu time spent up to now is 58.8 secs Computing kpt #: 127 total cpu time spent up to now is 59.2 secs Computing kpt #: 128 total cpu time spent up to now is 59.5 secs Computing kpt #: 129 total cpu time spent up to now is 59.9 secs Computing kpt #: 130 total cpu time spent up to now is 60.3 secs Computing kpt #: 131 total cpu time spent up to now is 60.6 secs Computing kpt #: 132 total cpu time spent up to now is 61.0 secs Computing kpt #: 133 total cpu time spent up to now is 61.3 secs Computing kpt #: 134 total cpu time spent up to now is 61.7 secs Computing kpt #: 135 total cpu time spent up to now is 62.0 secs Computing kpt #: 136 total cpu time spent up to now is 62.4 secs Computing kpt #: 137 total cpu time spent up to now is 62.7 secs Computing kpt #: 138 total cpu time spent up to now is 63.1 secs Computing kpt #: 139 total cpu time spent up to now is 63.5 secs Computing kpt #: 140 total cpu time spent up to now is 64.0 secs Computing kpt #: 141 total cpu time spent up to now is 64.3 secs Computing kpt #: 142 total cpu time spent up to now is 64.7 secs Computing kpt #: 143 total cpu time spent up to now is 65.1 secs Computing kpt #: 144 total cpu time spent up to now is 65.4 secs Computing kpt #: 145 total cpu time spent up to now is 65.9 secs Computing kpt #: 146 total cpu time spent up to now is 66.2 secs Computing kpt #: 147 total cpu time spent up to now is 66.6 secs Computing kpt #: 148 total cpu time spent up to now is 66.9 secs Computing kpt #: 149 total cpu time spent up to now is 67.3 secs Computing kpt #: 150 total cpu time spent up to now is 67.6 secs Computing kpt #: 151 total cpu time spent up to now is 68.0 secs Computing kpt #: 152 total cpu time spent up to now is 68.3 secs Computing kpt #: 153 total cpu time spent up to now is 68.7 secs Computing kpt #: 154 total cpu time spent up to now is 69.1 secs Computing kpt #: 155 total cpu time spent up to now is 69.4 secs Computing kpt #: 156 total cpu time spent up to now is 69.8 secs Computing kpt #: 157 total cpu time spent up to now is 70.2 secs Computing kpt #: 158 total cpu time spent up to now is 70.6 secs Computing kpt #: 159 total cpu time spent up to now is 71.0 secs Computing kpt #: 160 total cpu time spent up to now is 71.4 secs Computing kpt #: 161 total cpu time spent up to now is 71.8 secs Computing kpt #: 162 total cpu time spent up to now is 72.2 secs Computing kpt #: 163 total cpu time spent up to now is 72.7 secs Computing kpt #: 164 total cpu time spent up to now is 73.2 secs Computing kpt #: 165 total cpu time spent up to now is 73.7 secs Computing kpt #: 166 total cpu time spent up to now is 74.2 secs Computing kpt #: 167 total cpu time spent up to now is 74.6 secs Computing kpt #: 168 total cpu time spent up to now is 75.1 secs Computing kpt #: 169 total cpu time spent up to now is 75.6 secs Computing kpt #: 170 total cpu time spent up to now is 76.1 secs Computing kpt #: 171 total cpu time spent up to now is 76.6 secs Computing kpt #: 172 total cpu time spent up to now is 77.1 secs Computing kpt #: 173 total cpu time spent up to now is 77.6 secs Computing kpt #: 174 total cpu time spent up to now is 78.1 secs Computing kpt #: 175 total cpu time spent up to now is 78.6 secs Computing kpt #: 176 total cpu time spent up to now is 79.1 secs Computing kpt #: 177 total cpu time spent up to now is 79.7 secs Computing kpt #: 178 total cpu time spent up to now is 80.3 secs Computing kpt #: 179 total cpu time spent up to now is 80.9 secs Computing kpt #: 180 total cpu time spent up to now is 81.5 secs Computing kpt #: 181 total cpu time spent up to now is 82.2 secs Computing kpt #: 182 total cpu time spent up to now is 82.9 secs Computing kpt #: 183 total cpu time spent up to now is 83.6 secs Computing kpt #: 184 total cpu time spent up to now is 84.6 secs Computing kpt #: 185 total cpu time spent up to now is 85.5 secs Computing kpt #: 186 total cpu time spent up to now is 86.5 secs Computing kpt #: 187 total cpu time spent up to now is 87.5 secs Computing kpt #: 188 total cpu time spent up to now is 88.4 secs Computing kpt #: 189 total cpu time spent up to now is 89.3 secs Computing kpt #: 190 total cpu time spent up to now is 90.1 secs Computing kpt #: 191 total cpu time spent up to now is 90.9 secs Computing kpt #: 192 total cpu time spent up to now is 91.6 secs Computing kpt #: 193 total cpu time spent up to now is 92.3 secs Computing kpt #: 194 total cpu time spent up to now is 92.9 secs Computing kpt #: 195 total cpu time spent up to now is 93.5 secs Computing kpt #: 196 total cpu time spent up to now is 94.1 secs Computing kpt #: 197 total cpu time spent up to now is 94.7 secs Computing kpt #: 198 total cpu time spent up to now is 95.3 secs Computing kpt #: 199 total cpu time spent up to now is 95.9 secs Computing kpt #: 200 total cpu time spent up to now is 96.4 secs Computing kpt #: 201 total cpu time spent up to now is 97.0 secs Computing kpt #: 202 total cpu time spent up to now is 97.6 secs Computing kpt #: 203 total cpu time spent up to now is 98.2 secs Computing kpt #: 204 total cpu time spent up to now is 98.7 secs Computing kpt #: 205 total cpu time spent up to now is 99.2 secs Computing kpt #: 206 total cpu time spent up to now is 99.8 secs Computing kpt #: 207 total cpu time spent up to now is 100.3 secs Computing kpt #: 208 total cpu time spent up to now is 100.8 secs Computing kpt #: 209 total cpu time spent up to now is 101.4 secs Computing kpt #: 210 total cpu time spent up to now is 101.9 secs Computing kpt #: 211 total cpu time spent up to now is 102.5 secs Computing kpt #: 212 total cpu time spent up to now is 103.1 secs Computing kpt #: 213 total cpu time spent up to now is 103.6 secs Computing kpt #: 214 total cpu time spent up to now is 104.1 secs Computing kpt #: 215 total cpu time spent up to now is 104.6 secs Computing kpt #: 216 total cpu time spent up to now is 105.1 secs Computing kpt #: 217 total cpu time spent up to now is 105.6 secs Computing kpt #: 218 total cpu time spent up to now is 106.2 secs Computing kpt #: 219 total cpu time spent up to now is 106.7 secs Computing kpt #: 220 total cpu time spent up to now is 107.2 secs Computing kpt #: 221 total cpu time spent up to now is 107.8 secs Computing kpt #: 222 total cpu time spent up to now is 108.3 secs Computing kpt #: 223 total cpu time spent up to now is 108.8 secs Computing kpt #: 224 total cpu time spent up to now is 109.3 secs Computing kpt #: 225 total cpu time spent up to now is 109.9 secs Computing kpt #: 226 total cpu time spent up to now is 110.4 secs Computing kpt #: 227 total cpu time spent up to now is 110.9 secs Computing kpt #: 228 total cpu time spent up to now is 111.5 secs Computing kpt #: 229 total cpu time spent up to now is 112.1 secs Computing kpt #: 230 total cpu time spent up to now is 112.6 secs Computing kpt #: 231 total cpu time spent up to now is 113.2 secs Computing kpt #: 232 total cpu time spent up to now is 113.8 secs Computing kpt #: 233 total cpu time spent up to now is 114.4 secs Computing kpt #: 234 total cpu time spent up to now is 115.0 secs Computing kpt #: 235 total cpu time spent up to now is 115.6 secs Computing kpt #: 236 total cpu time spent up to now is 116.2 secs Computing kpt #: 237 total cpu time spent up to now is 116.8 secs Computing kpt #: 238 total cpu time spent up to now is 117.5 secs Computing kpt #: 239 total cpu time spent up to now is 118.2 secs Computing kpt #: 240 total cpu time spent up to now is 118.9 secs Computing kpt #: 241 total cpu time spent up to now is 119.6 secs Computing kpt #: 242 total cpu time spent up to now is 120.4 secs Computing kpt #: 243 total cpu time spent up to now is 121.2 secs Computing kpt #: 244 total cpu time spent up to now is 122.1 secs Computing kpt #: 245 total cpu time spent up to now is 122.8 secs Computing kpt #: 246 total cpu time spent up to now is 123.6 secs Computing kpt #: 247 total cpu time spent up to now is 124.3 secs Computing kpt #: 248 total cpu time spent up to now is 124.9 secs Computing kpt #: 249 total cpu time spent up to now is 125.5 secs Computing kpt #: 250 total cpu time spent up to now is 126.1 secs Computing kpt #: 251 total cpu time spent up to now is 126.7 secs Computing kpt #: 252 total cpu time spent up to now is 127.4 secs Computing kpt #: 253 total cpu time spent up to now is 128.0 secs Computing kpt #: 254 total cpu time spent up to now is 128.6 secs Computing kpt #: 255 total cpu time spent up to now is 129.2 secs Computing kpt #: 256 total cpu time spent up to now is 129.8 secs Computing kpt #: 257 total cpu time spent up to now is 130.4 secs Computing kpt #: 258 total cpu time spent up to now is 131.0 secs Computing kpt #: 259 total cpu time spent up to now is 131.7 secs Computing kpt #: 260 total cpu time spent up to now is 132.5 secs Computing kpt #: 261 total cpu time spent up to now is 133.4 secs Computing kpt #: 262 total cpu time spent up to now is 134.3 secs Computing kpt #: 263 total cpu time spent up to now is 135.1 secs Computing kpt #: 264 total cpu time spent up to now is 136.2 secs Computing kpt #: 265 total cpu time spent up to now is 137.2 secs Computing kpt #: 266 total cpu time spent up to now is 138.2 secs Computing kpt #: 267 total cpu time spent up to now is 139.0 secs Computing kpt #: 268 total cpu time spent up to now is 140.0 secs Computing kpt #: 269 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 141.0 secs Computing kpt #: 270 total cpu time spent up to now is 141.9 secs Computing kpt #: 271 total cpu time spent up to now is 142.8 secs Computing kpt #: 272 total cpu time spent up to now is 143.5 secs Computing kpt #: 273 total cpu time spent up to now is 144.3 secs Computing kpt #: 274 total cpu time spent up to now is 145.1 secs Computing kpt #: 275 total cpu time spent up to now is 145.7 secs Computing kpt #: 276 total cpu time spent up to now is 146.3 secs Computing kpt #: 277 total cpu time spent up to now is 146.9 secs Computing kpt #: 278 total cpu time spent up to now is 147.5 secs Computing kpt #: 279 total cpu time spent up to now is 148.1 secs Computing kpt #: 280 total cpu time spent up to now is 148.6 secs Computing kpt #: 281 total cpu time spent up to now is 149.2 secs Computing kpt #: 282 total cpu time spent up to now is 149.8 secs Computing kpt #: 283 total cpu time spent up to now is 150.4 secs Computing kpt #: 284 total cpu time spent up to now is 151.0 secs Computing kpt #: 285 total cpu time spent up to now is 151.5 secs Computing kpt #: 286 total cpu time spent up to now is 152.1 secs Computing kpt #: 287 total cpu time spent up to now is 152.7 secs Computing kpt #: 288 total cpu time spent up to now is 153.2 secs Computing kpt #: 289 total cpu time spent up to now is 153.8 secs Computing kpt #: 290 total cpu time spent up to now is 154.3 secs Computing kpt #: 291 total cpu time spent up to now is 154.9 secs Computing kpt #: 292 total cpu time spent up to now is 155.5 secs Computing kpt #: 293 total cpu time spent up to now is 156.1 secs Computing kpt #: 294 total cpu time spent up to now is 156.6 secs Computing kpt #: 295 total cpu time spent up to now is 157.1 secs Computing kpt #: 296 total cpu time spent up to now is 157.6 secs Computing kpt #: 297 total cpu time spent up to now is 158.1 secs Computing kpt #: 298 total cpu time spent up to now is 158.7 secs Computing kpt #: 299 total cpu time spent up to now is 159.2 secs Computing kpt #: 300 total cpu time spent up to now is 159.7 secs Computing kpt #: 301 total cpu time spent up to now is 160.2 secs Computing kpt #: 302 total cpu time spent up to now is 160.6 secs Computing kpt #: 303 total cpu time spent up to now is 161.1 secs Computing kpt #: 304 total cpu time spent up to now is 161.6 secs Computing kpt #: 305 total cpu time spent up to now is 162.1 secs Computing kpt #: 306 total cpu time spent up to now is 162.6 secs Computing kpt #: 307 total cpu time spent up to now is 163.0 secs Computing kpt #: 308 total cpu time spent up to now is 163.5 secs Computing kpt #: 309 total cpu time spent up to now is 164.0 secs Computing kpt #: 310 total cpu time spent up to now is 164.4 secs Computing kpt #: 311 total cpu time spent up to now is 164.9 secs Computing kpt #: 312 total cpu time spent up to now is 165.4 secs Computing kpt #: 313 total cpu time spent up to now is 165.9 secs Computing kpt #: 314 total cpu time spent up to now is 166.3 secs ethr = 3.85E-11, avg # of iterations = 38.0 total cpu time spent up to now is 166.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -3.9826 -3.9826 1.7675 1.7675 3.1862 3.1862 6.4954 6.4954 7.9945 7.9945 8.2195 8.2195 8.7763 8.7763 8.7763 8.7763 9.1283 9.1283 9.1283 9.1283 9.2526 9.2526 10.8964 10.8964 10.8964 10.8964 16.3895 16.3895 16.3895 16.3895 18.1371 18.1371 20.7491 20.7491 k = 0.0106-0.0061 0.0087 ( 3479 PWs) bands (ev): -3.9811 -3.9811 1.7659 1.7659 3.1835 3.1835 6.4884 6.4884 7.9868 7.9868 8.2049 8.2049 8.7663 8.7663 8.7690 8.7690 9.1427 9.1427 9.1496 9.1496 9.2677 9.2677 10.8997 10.8997 10.9017 10.9017 16.3907 16.3907 16.3997 16.3997 18.1318 18.1318 20.7399 20.7399 k = 0.0213-0.0123 0.0174 ( 3479 PWs) bands (ev): -3.9766 -3.9766 1.7609 1.7609 3.1754 3.1754 6.4676 6.4676 7.9633 7.9633 8.1624 8.1624 8.7450 8.7450 8.7550 8.7550 9.1725 9.1725 9.2051 9.2051 9.3170 9.3170 10.9095 10.9095 10.9174 10.9174 16.3944 16.3944 16.4302 16.4302 18.1158 18.1158 20.7124 20.7124 k = 0.0319-0.0184 0.0261 ( 3479 PWs) bands (ev): -3.9691 -3.9691 1.7527 1.7527 3.1620 3.1620 6.4332 6.4332 7.9239 7.9239 8.0963 8.0963 8.7265 8.7265 8.7458 8.7458 9.2027 9.2027 9.2805 9.2805 9.3993 9.3993 10.9263 10.9263 10.9437 10.9437 16.4006 16.4006 16.4805 16.4805 18.0893 18.0893 20.6672 20.6672 k = 0.0426-0.0246 0.0347 ( 3487 PWs) bands (ev): -3.9586 -3.9586 1.7412 1.7412 3.1434 3.1434 6.3857 6.3857 7.8693 7.8693 8.0124 8.0124 8.7194 8.7194 8.7462 8.7462 9.2335 9.2335 9.3663 9.3663 9.5031 9.5031 10.9506 10.9506 10.9809 10.9809 16.4093 16.4093 16.5501 16.5501 18.0526 18.0526 20.6051 20.6051 k = 0.0532-0.0307 0.0434 ( 3495 PWs) bands (ev): -3.9450 -3.9450 1.7267 1.7267 3.1199 3.1199 6.3258 6.3258 7.8013 7.8013 7.9165 7.9165 8.7271 8.7271 8.7562 8.7562 9.2678 9.2678 9.4569 9.4569 9.6187 9.6187 10.9831 10.9831 11.0292 11.0292 16.4204 16.4204 16.6381 16.6381 18.0061 18.0061 20.5275 20.5275 k = 0.0638-0.0369 0.0521 ( 3495 PWs) bands (ev): -3.9285 -3.9285 1.7093 1.7093 3.0915 3.0915 6.2541 6.2541 7.7227 7.7227 7.8133 7.8133 8.7496 8.7496 8.7744 8.7744 9.3068 9.3068 9.5490 9.5490 9.7407 9.7407 11.0249 11.0249 11.0888 11.0888 16.4341 16.4341 16.7431 16.7431 17.9504 17.9504 20.4355 20.4355 k = 0.0745-0.0430 0.0608 ( 3483 PWs) bands (ev): -3.9090 -3.9090 1.6891 1.6891 3.0587 3.0587 6.1715 6.1715 7.6361 7.6361 7.7059 7.7059 8.7858 8.7858 8.7993 8.7993 9.3508 9.3508 9.6408 9.6408 9.8659 9.8659 11.0769 11.0769 11.1599 11.1599 16.4502 16.4502 16.8635 16.8635 17.8866 17.8866 20.3308 20.3308 k = 0.0851-0.0491 0.0695 ( 3483 PWs) bands (ev): -3.8865 -3.8865 1.6664 1.6664 3.0215 3.0215 6.0788 6.0788 7.5442 7.5442 7.5964 7.5964 8.8296 8.8296 8.8344 8.8344 9.3996 9.3996 9.7308 9.7308 9.9924 9.9924 11.1401 11.1401 11.2424 11.2424 16.4688 16.4688 16.9967 16.9967 17.8164 17.8164 20.2151 20.2151 k = 0.0957-0.0553 0.0782 ( 3491 PWs) bands (ev): -3.8609 -3.8609 1.6412 1.6412 2.9803 2.9803 5.9771 5.9771 7.4487 7.4487 7.4863 7.4863 8.8644 8.8644 8.8939 8.8939 9.4529 9.4529 9.8185 9.8185 10.1189 10.1189 11.2152 11.2152 11.3361 11.3361 16.4898 16.4898 17.1376 17.1376 17.7440 17.7440 20.0901 20.0901 k = 0.1064-0.0614 0.0869 ( 3503 PWs) bands (ev): -3.8324 -3.8324 1.6139 1.6139 2.9354 2.9354 5.8672 5.8672 7.3513 7.3513 7.3764 7.3764 8.9031 8.9031 8.9632 8.9632 9.5101 9.5101 9.9035 9.9035 10.2447 10.2447 11.3029 11.3029 11.4406 11.4406 16.5133 16.5133 17.2718 17.2718 17.6828 17.6828 19.9577 19.9577 k = 0.1170-0.0676 0.0955 ( 3503 PWs) bands (ev): -3.8009 -3.8009 1.5846 1.5846 2.8870 2.8870 5.7502 5.7502 7.2529 7.2529 7.2675 7.2675 8.9452 8.9452 9.0415 9.0415 9.5708 9.5708 9.9859 9.9859 10.3697 10.3697 11.4034 11.4034 11.5554 11.5554 16.5393 16.5393 17.3508 17.3508 17.6801 17.6801 19.8203 19.8203 k = 0.1277-0.0737 0.1042 ( 3487 PWs) bands (ev): -3.7665 -3.7665 1.5536 1.5536 2.8353 2.8353 5.6269 5.6269 7.1546 7.1546 7.1600 7.1600 8.9902 8.9902 9.1280 9.1280 9.6344 9.6344 10.0660 10.0660 10.4942 10.4942 11.5163 11.5163 11.6798 11.6798 16.5678 16.5678 17.3219 17.3219 17.7862 17.7862 19.6806 19.6806 k = 0.1383-0.0798 0.1129 ( 3491 PWs) bands (ev): -3.7290 -3.7290 1.5211 1.5211 2.7806 2.7806 5.4984 5.4984 7.0542 7.0542 7.0567 7.0567 9.0380 9.0380 9.2220 9.2220 9.7003 9.7003 10.1442 10.1442 10.6190 10.6190 11.6410 11.6410 11.8129 11.8129 16.5987 16.5987 17.2338 17.2338 17.9491 17.9491 19.5430 19.5430 k = 0.1489-0.0860 0.1216 ( 3495 PWs) bands (ev): -3.6886 -3.6886 1.4873 1.4873 2.7231 2.7231 5.3654 5.3654 6.9505 6.9505 6.9600 6.9600 9.0882 9.0882 9.3230 9.3230 9.7681 9.7681 10.2210 10.2210 10.7448 10.7448 11.7766 11.7766 11.9540 11.9540 16.6321 16.6321 17.1240 17.1240 18.1245 18.1245 19.4151 19.4151 k = 0.1596-0.0921 0.1303 ( 3487 PWs) bands (ev): -3.6453 -3.6453 1.4524 1.4524 2.6628 2.6628 5.2289 5.2289 6.8490 6.8490 6.8646 6.8646 9.1408 9.1408 9.4306 9.4306 9.8375 9.8375 10.2969 10.2969 10.8728 10.8728 11.9218 11.9218 12.1022 12.1022 16.6679 16.6679 17.0031 17.0031 18.2869 18.2869 19.3126 19.3126 k = 0.1702-0.0983 0.1390 ( 3487 PWs) bands (ev): -3.5990 -3.5990 1.4167 1.4167 2.6000 2.6000 5.0899 5.0899 6.7499 6.7499 6.7709 6.7709 9.1957 9.1957 9.5442 9.5442 9.9082 9.9082 10.3726 10.3726 11.0037 11.0037 12.0755 12.0755 12.2566 12.2566 16.7062 16.7062 16.8748 16.8748 18.4014 18.4014 19.2672 19.2672 k = 0.1809-0.1044 0.1477 ( 3499 PWs) bands (ev): -3.5497 -3.5497 1.3804 1.3804 2.5347 2.5347 4.9489 4.9489 6.6533 6.6533 6.6792 6.6792 9.2527 9.2527 9.6635 9.6635 9.9801 9.9801 10.4483 10.4483 11.1383 11.1383 12.2365 12.2365 12.4166 12.4166 16.7409 16.7409 16.7470 16.7470 18.4274 18.4274 19.1498 19.1498 k = 0.1915-0.1106 0.1564 ( 3495 PWs) bands (ev): -3.4976 -3.4976 1.3436 1.3436 2.4670 2.4670 4.8071 4.8071 6.5593 6.5593 6.5896 6.5896 9.3120 9.3120 9.7880 9.7880 10.0530 10.0530 10.5248 10.5248 11.2772 11.2772 12.4037 12.4037 12.5814 12.5814 16.6026 16.6026 16.7901 16.7901 18.3644 18.3644 18.9940 18.9940 k = 0.2021-0.1167 0.1650 ( 3495 PWs) bands (ev): -3.4425 -3.4425 1.3066 1.3066 2.3968 2.3968 4.6651 4.6651 6.4680 6.4680 6.5024 6.5024 9.3735 9.3735 9.9173 9.9173 10.1270 10.1270 10.6022 10.6022 11.4204 11.4204 12.5761 12.5761 12.7504 12.7504 16.4608 16.4608 16.8357 16.8357 18.2486 18.2486 18.8362 18.8362 k = 0.2128-0.1228 0.1737 ( 3487 PWs) bands (ev): -3.3846 -3.3846 1.2695 1.2695 2.3240 2.3240 4.5236 4.5236 6.3795 6.3795 6.4175 6.4175 9.4372 9.4372 10.0509 10.0509 10.2022 10.2022 10.6811 10.6811 11.5681 11.5681 12.7527 12.7527 12.9228 12.9228 16.3162 16.3162 16.8837 16.8837 18.1073 18.1073 18.6772 18.6772 k = 0.2234-0.1290 0.1824 ( 3495 PWs) bands (ev): -3.3237 -3.3237 1.2325 1.2325 2.2486 2.2486 4.3836 4.3836 6.2939 6.2939 6.3352 6.3352 9.5030 9.5030 10.1885 10.1885 10.2786 10.2786 10.7616 10.7616 11.7202 11.7202 12.9327 12.9327 13.0980 13.0980 16.1696 16.1696 16.9342 16.9342 17.9539 17.9539 18.5178 18.5178 k = 0.2340-0.1351 0.1911 ( 3495 PWs) bands (ev): -3.2600 -3.2600 1.1958 1.1958 2.1704 2.1704 4.2457 4.2457 6.2112 6.2112 6.2555 6.2555 9.5711 9.5711 10.3294 10.3294 10.3565 10.3565 10.8443 10.8443 11.8762 11.8762 13.1153 13.1153 13.2754 13.2754 16.0216 16.0216 16.9870 16.9870 17.7951 17.7951 18.3586 18.3586 k = 0.2447-0.1413 0.1998 ( 3503 PWs) bands (ev): -3.1935 -3.1935 1.1595 1.1595 2.0892 2.0892 4.1106 4.1106 6.1314 6.1314 6.1785 6.1785 9.6413 9.6413 10.4359 10.4359 10.4732 10.4732 10.9294 10.9294 12.0358 12.0358 13.2995 13.2995 13.4542 13.4542 15.8729 15.8729 17.0421 17.0421 17.6345 17.6345 18.2005 18.2005 k = 0.2553-0.1474 0.2085 ( 3495 PWs) bands (ev): -3.1241 -3.1241 1.1238 1.1238 2.0048 2.0048 3.9792 3.9792 6.0547 6.0547 6.1043 6.1043 9.7138 9.7138 10.5169 10.5169 10.6191 10.6191 11.0175 11.0175 12.1983 12.1983 13.4843 13.4843 13.6335 13.6335 15.7243 15.7243 17.0997 17.0997 17.4744 17.4744 18.0444 18.0444 k = 0.2660-0.1536 0.2172 ( 3495 PWs) bands (ev): -3.0519 -3.0519 1.0888 1.0888 1.9170 1.9170 3.8521 3.8521 5.9810 5.9810 6.0329 6.0329 9.7885 9.7885 10.5998 10.5998 10.7661 10.7661 11.1092 11.1092 12.3629 12.3629 13.6685 13.6685 13.8125 13.8125 15.5767 15.5767 17.1595 17.1595 17.3171 17.3171 17.8913 17.8913 k = 0.2766-0.1597 0.2258 ( 3495 PWs) bands (ev): -2.9770 -2.9770 1.0547 1.0547 1.8257 1.8257 3.7299 3.7299 5.9104 5.9104 5.9645 5.9645 9.8655 9.8655 10.6845 10.6845 10.9129 10.9129 11.2055 11.2055 12.5286 12.5286 13.8503 13.8503 13.9898 13.9898 15.4312 15.4312 17.1643 17.1643 17.2217 17.2217 17.7426 17.7426 k = 0.2872-0.1658 0.2345 ( 3495 PWs) bands (ev): -2.8994 -2.8994 1.0214 1.0214 1.7306 1.7306 3.6132 3.6132 5.8429 5.8429 5.8990 5.8990 9.9448 9.9448 10.7712 10.7712 11.0574 11.0574 11.3080 11.3080 12.6939 12.6939 14.0277 14.0277 14.1639 14.1639 15.2895 15.2895 17.0185 17.0185 17.2861 17.2861 17.5997 17.5997 k = 0.2979-0.1720 0.2432 ( 3491 PWs) bands (ev): -2.8190 -2.8190 0.9892 0.9892 1.6317 1.6317 3.5024 3.5024 5.7786 5.7786 5.8364 5.8364 10.0264 10.0264 10.8599 10.8599 11.1972 11.1972 11.4189 11.4189 12.8570 12.8570 14.1969 14.1969 14.3330 14.3330 15.1540 15.1540 16.8824 16.8824 17.3526 17.3526 17.4648 17.4648 k = 0.3085-0.1781 0.2519 ( 3475 PWs) bands (ev): -2.7360 -2.7360 0.9582 0.9582 1.5289 1.5289 3.3981 3.3981 5.7174 5.7174 5.7769 5.7769 10.1102 10.1102 10.9507 10.9507 11.3293 11.3293 11.5404 11.5404 13.0152 13.0152 14.3520 14.3520 14.4943 14.4943 15.0296 15.0296 16.7598 16.7598 17.3402 17.3402 17.4215 17.4215 k = 0.3191-0.1843 0.2606 ( 3467 PWs) bands (ev): -2.6503 -2.6503 0.9283 0.9283 1.4222 1.4222 3.3004 3.3004 5.6594 5.6594 5.7205 5.7205 10.1963 10.1963 11.0435 11.0435 11.4527 11.4527 11.6730 11.6730 13.1646 13.1646 14.4806 14.4806 14.6443 14.6443 14.9274 14.9274 16.6558 16.6558 17.2296 17.2296 17.4923 17.4923 k = 0.3298-0.1904 0.2693 ( 3463 PWs) bands (ev): -2.5622 -2.5622 0.8998 0.8998 1.3118 1.3118 3.2095 3.2095 5.6047 5.6047 5.6671 5.6671 10.2848 10.2848 11.1383 11.1383 11.5690 11.5690 11.8144 11.8144 13.2993 13.2993 14.5540 14.5540 14.7787 14.7787 14.8745 14.8745 16.5772 16.5772 17.1374 17.1374 17.5652 17.5652 k = 0.3404-0.1965 0.2780 ( 3463 PWs) bands (ev): -2.4715 -2.4715 0.8727 0.8727 1.1979 1.1979 3.1255 3.1255 5.5531 5.5531 5.6169 5.6169 10.3754 10.3754 11.2350 11.2350 11.6808 11.6808 11.9613 11.9613 13.4106 13.4106 14.5496 14.5496 14.8919 14.8919 14.8941 14.8941 16.5316 16.5316 17.0689 17.0689 17.6400 17.6400 k = 0.3511-0.2027 0.2866 ( 3463 PWs) bands (ev): -2.3784 -2.3784 0.8470 0.8470 1.0808 1.0808 3.0483 3.0483 5.5049 5.5049 5.5698 5.5698 10.4684 10.4684 11.3334 11.3334 11.7903 11.7903 12.1106 12.1106 13.4872 13.4872 14.5110 14.5110 14.9462 14.9462 14.9780 14.9780 16.5263 16.5263 17.0299 17.0299 17.7165 17.7165 k = 0.3617-0.2088 0.2953 ( 3475 PWs) bands (ev): -2.2830 -2.2830 0.8228 0.8228 0.9611 0.9611 2.9778 2.9778 5.4598 5.4598 5.5259 5.5259 10.5635 10.5635 11.4335 11.4335 11.8988 11.8988 12.2599 12.2599 13.5186 13.5186 14.4785 14.4785 14.9965 14.9965 15.0320 15.0320 16.5644 16.5644 17.0252 17.0252 17.7946 17.7946 k = 0.3723-0.2150 0.3040 ( 3455 PWs) bands (ev): -2.1854 -2.1854 0.8003 0.8003 0.8390 0.8390 2.9138 2.9138 5.4181 5.4181 5.4851 5.4851 10.6609 10.6609 11.5349 11.5349 12.0069 12.0069 12.4074 12.4074 13.5025 13.5025 14.4564 14.4564 15.0450 15.0450 15.0518 15.0518 16.6435 16.6435 17.0568 17.0568 17.8741 17.8741 k = 0.3830-0.2211 0.3127 ( 3455 PWs) bands (ev): -2.0857 -2.0857 0.7152 0.7152 0.7793 0.7793 2.8560 2.8560 5.3797 5.3797 5.4476 5.4476 10.7604 10.7604 11.6371 11.6371 12.1151 12.1151 12.5513 12.5513 13.4470 13.4470 14.4294 14.4294 15.0387 15.0387 15.1048 15.1048 16.7559 16.7559 17.1227 17.1227 17.9548 17.9548 k = 0.3936-0.2273 0.3214 ( 3455 PWs) bands (ev): -1.9842 -1.9842 0.5903 0.5903 0.7601 0.7601 2.8043 2.8043 5.3445 5.3445 5.4132 5.4132 10.8620 10.8620 11.7396 11.7396 12.2231 12.2231 12.6903 12.6903 13.3649 13.3649 14.3828 14.3828 14.9978 14.9978 15.1856 15.1856 16.8927 16.8927 17.2176 17.2176 18.0361 18.0361 k = 0.4043-0.2334 0.3301 ( 3455 PWs) bands (ev): -1.8811 -1.8811 0.4647 0.4647 0.7425 0.7425 2.7584 2.7584 5.3127 5.3127 5.3821 5.3821 10.9656 10.9656 11.8414 11.8414 12.3308 12.3308 12.8226 12.8226 13.2675 13.2675 14.3134 14.3134 14.9355 14.9355 15.2863 15.2863 17.0452 17.0452 17.3344 17.3344 18.1178 18.1178 k = 0.4149-0.2395 0.3388 ( 3463 PWs) bands (ev): -1.7766 -1.7766 0.3393 0.3393 0.7267 0.7267 2.7180 2.7180 5.2842 5.2842 5.3543 5.3543 11.0711 11.0711 11.9408 11.9408 12.4375 12.4375 12.9466 12.9466 13.1630 13.1630 14.2255 14.2255 14.8585 14.8585 15.3999 15.3999 17.2062 17.2062 17.4657 17.4657 18.1990 18.1990 k = 0.4255-0.2457 0.3474 ( 3455 PWs) bands (ev): -1.6714 -1.6714 0.2149 0.2149 0.7127 0.7127 2.6829 2.6829 5.2591 5.2591 5.3296 5.3296 11.1784 11.1784 12.0351 12.0351 12.5425 12.5425 13.0583 13.0583 13.0606 13.0606 14.1253 14.1253 14.7726 14.7726 15.5182 15.5182 17.3698 17.3698 17.6047 17.6047 18.2790 18.2790 k = 0.4362-0.2518 0.3561 ( 3455 PWs) bands (ev): -1.5662 -1.5662 0.0924 0.0924 0.7005 0.7005 2.6528 2.6528 5.2373 5.2373 5.3083 5.3083 11.2871 11.2871 12.1194 12.1194 12.6445 12.6445 12.9601 12.9601 13.1627 13.1627 14.0184 14.0184 14.6831 14.6831 15.6344 15.6344 17.5303 17.5303 17.7450 17.7450 18.3566 18.3566 k = 0.4468-0.2580 0.3648 ( 3447 PWs) bands (ev): -1.4620 -1.4620 -0.0268 -0.0268 0.6901 0.6901 2.6277 2.6277 5.2188 5.2188 5.2902 5.2902 11.3970 11.3970 12.1850 12.1850 12.7419 12.7419 12.8779 12.8779 13.2511 13.2511 13.9093 13.9093 14.5947 14.5947 15.7429 15.7429 17.6825 17.6825 17.8806 17.8806 18.4300 18.4300 k = 0.4574-0.2641 0.3735 ( 3454 PWs) bands (ev): -1.3609 -1.3609 -0.1405 -0.1405 0.6816 0.6816 2.6074 2.6074 5.2037 5.2037 5.2754 5.2754 11.5075 11.5075 12.2182 12.2182 12.8247 12.8247 12.8319 12.8319 13.3239 13.3239 13.8026 13.8026 14.5121 14.5121 15.8389 15.8389 17.8205 17.8205 18.0051 18.0051 18.4972 18.4972 k = 0.4681-0.2702 0.3822 ( 3454 PWs) bands (ev): -1.2662 -1.2662 -0.2451 -0.2451 0.6750 0.6750 2.5917 2.5917 5.1919 5.1919 5.2639 5.2639 11.6177 11.6177 12.2074 12.2074 12.8102 12.8102 12.9112 12.9112 13.3797 13.3797 13.7034 13.7034 14.4401 14.4401 15.9183 15.9183 17.9381 17.9381 18.1122 18.1122 18.5552 18.5552 k = 0.4787-0.2764 0.3909 ( 3474 PWs) bands (ev): -1.1841 -1.1841 -0.3345 -0.3345 0.6702 0.6702 2.5806 2.5806 5.1835 5.1835 5.2557 5.2557 11.7253 11.7253 12.1562 12.1562 12.8271 12.8271 12.9746 12.9746 13.4182 13.4182 13.6189 13.6189 14.3837 14.3837 15.9778 15.9778 18.0286 18.0286 18.1952 18.1952 18.6007 18.6007 k = 0.4894-0.2825 0.3996 ( 3474 PWs) bands (ev): -1.1250 -1.1250 -0.3979 -0.3979 0.6674 0.6674 2.5739 2.5739 5.1785 5.1785 5.2507 5.2507 11.8240 11.8240 12.0843 12.0843 12.8525 12.8525 13.0164 13.0164 13.4401 13.4401 13.5596 13.5596 14.3475 14.3475 16.0146 16.0146 18.0860 18.0860 18.2480 18.2480 18.6299 18.6299 k = 0.5000-0.2887 0.4082 ( 3490 PWs) bands (ev): -1.1028 -1.1028 -0.4215 -0.4215 0.6664 0.6664 2.5717 2.5717 5.1768 5.1768 5.2491 5.2491 11.8786 11.8786 12.0375 12.0375 12.8641 12.8641 13.0311 13.0311 13.4470 13.4470 13.5378 13.5378 14.3351 14.3351 16.0271 16.0271 18.1057 18.1057 18.2661 18.2661 18.6401 18.6401 k = 0.5000-0.2887 0.4082 ( 3490 PWs) bands (ev): -1.1028 -1.1028 -0.4215 -0.4215 0.6664 0.6664 2.5717 2.5717 5.1768 5.1768 5.2491 5.2491 11.8786 11.8786 12.0375 12.0375 12.8641 12.8641 13.0311 13.0311 13.4470 13.4470 13.5378 13.5378 14.3351 14.3351 16.0271 16.0271 18.1057 18.1057 18.2661 18.2661 18.6401 18.6401 k = 0.5000-0.2766 0.4168 ( 3482 PWs) bands (ev): -1.1016 -1.1016 -0.4207 -0.4207 0.6631 0.6631 2.5662 2.5662 5.1842 5.1842 5.2566 5.2566 11.8451 11.8451 12.0348 12.0348 12.8585 12.8585 13.0393 13.0393 13.4470 13.4470 13.5535 13.5535 14.3424 14.3424 16.0260 16.0260 18.1004 18.1004 18.2596 18.2596 18.6476 18.6476 k = 0.5000-0.2646 0.4253 ( 3474 PWs) bands (ev): -1.0978 -1.0978 -0.4181 -0.4181 0.6534 0.6534 2.5498 2.5498 5.2060 5.2060 5.2792 5.2792 11.7591 11.7591 12.0154 12.0154 12.8362 12.8362 13.0721 13.0721 13.4458 13.4458 13.5953 13.5953 14.3644 14.3644 16.0229 16.0229 18.0848 18.0848 18.2405 18.2405 18.6701 18.6701 k = 0.5000-0.2526 0.4338 ( 3468 PWs) bands (ev): -1.0914 -1.0914 -0.4139 -0.4139 0.6373 0.6373 2.5233 2.5233 5.2408 5.2408 5.3173 5.3173 11.6402 11.6402 11.9682 11.9682 12.8000 12.8000 13.1316 13.1316 13.4426 13.4426 13.6515 13.6515 14.4007 14.4007 16.0177 16.0177 18.0595 18.0595 18.2100 18.2100 18.7076 18.7076 k = 0.5000-0.2406 0.4423 ( 3466 PWs) bands (ev): -1.0826 -1.0826 -0.4080 -0.4080 0.6153 0.6153 2.4878 2.4878 5.2870 5.2870 5.3713 5.3713 11.4996 11.4996 11.8910 11.8910 12.7623 12.7623 13.2067 13.2067 13.4378 13.4378 13.7122 13.7122 14.4506 14.4506 16.0106 16.0106 18.0256 18.0256 18.1695 18.1695 18.7601 18.7601 k = 0.5000-0.2285 0.4508 ( 3466 PWs) bands (ev): -1.0712 -1.0712 -0.4005 -0.4005 0.5875 0.5875 2.4446 2.4446 5.3434 5.3434 5.4407 5.4407 11.3440 11.3440 11.7863 11.7863 12.7312 12.7312 13.2869 13.2869 13.4322 13.4322 13.7721 13.7721 14.5125 14.5125 16.0018 16.0018 17.9842 17.9842 18.1209 18.1209 18.8275 18.8275 k = 0.5000-0.2165 0.4593 ( 3462 PWs) bands (ev): -1.0573 -1.0573 -0.3915 -0.3915 0.5545 0.5545 2.3950 2.3950 5.4094 5.4094 5.5244 5.5244 11.1776 11.1776 11.6587 11.6587 12.7088 12.7088 13.3614 13.3614 13.4300 13.4300 13.8292 13.8292 14.5839 14.5839 15.9915 15.9915 17.9366 17.9366 18.0660 18.0660 18.9095 18.9095 k = 0.5000-0.2045 0.4678 ( 3470 PWs) bands (ev): -1.0410 -1.0410 -0.3810 -0.3810 0.5167 0.5167 2.3405 2.3405 5.4847 5.4847 5.6208 5.6208 11.0033 11.0033 11.5129 11.5129 12.6948 12.6948 13.3951 13.3951 13.4628 13.4628 13.8835 13.8835 14.6622 14.6622 15.9801 15.9801 17.8843 17.8843 18.0063 18.0063 19.0056 19.0056 k = 0.5000-0.1925 0.4763 ( 3452 PWs) bands (ev): -1.0221 -1.0221 -0.3692 -0.3692 0.4747 0.4747 2.2825 2.2825 5.5689 5.5689 5.7285 5.7285 10.8232 10.8232 11.3533 11.3533 12.6876 12.6876 13.3895 13.3895 13.5268 13.5268 13.9354 13.9354 14.7447 14.7447 15.9678 15.9678 17.8284 17.8284 17.9433 17.9433 19.1154 19.1154 k = 0.5000-0.1804 0.4848 ( 3452 PWs) bands (ev): -1.0008 -1.0008 -0.3562 -0.3562 0.4289 0.4289 2.2221 2.2221 5.6617 5.6617 5.8460 5.8460 10.6387 10.6387 11.1832 11.1832 12.6857 12.6857 13.3773 13.3773 13.5887 13.5887 13.9854 13.9854 14.8291 14.8291 15.9550 15.9550 17.7700 17.7700 17.8783 17.8783 19.2381 19.2381 k = 0.5000-0.1684 0.4933 ( 3456 PWs) bands (ev): -0.9771 -0.9771 -0.3422 -0.3422 0.3799 0.3799 2.1605 2.1605 5.7627 5.7627 5.9723 5.9723 10.4509 10.4509 11.0053 11.0053 12.6879 12.6879 13.3627 13.3627 13.6446 13.6446 14.0334 14.0334 14.9135 14.9135 15.9421 15.9421 17.7102 17.7102 17.8123 17.8123 19.3730 19.3730 k = 0.5000-0.1564 0.5018 ( 3452 PWs) bands (ev): -0.9510 -0.9510 -0.3272 -0.3272 0.3282 0.3282 2.0987 2.0987 5.8715 5.8715 6.1063 6.1063 10.2609 10.2609 10.8215 10.8215 12.6934 12.6934 13.3465 13.3465 13.6944 13.6944 14.0787 14.0787 14.9966 14.9966 15.9295 15.9295 17.6499 17.6499 17.7461 17.7461 19.5189 19.5189 k = 0.5000-0.1443 0.5103 ( 3448 PWs) bands (ev): -0.9225 -0.9225 -0.3115 -0.3115 0.2743 0.2743 2.0376 2.0376 5.9876 5.9876 6.2473 6.2473 10.0693 10.0693 10.6332 10.6332 12.7015 12.7015 13.3290 13.3290 13.7389 13.7389 14.1207 14.1207 15.0773 15.0773 15.9175 15.9175 17.5899 17.5899 17.6806 17.6806 19.6750 19.6750 k = 0.5000-0.1323 0.5188 ( 3448 PWs) bands (ev): -0.8917 -0.8917 -0.2954 -0.2954 0.2185 0.2185 1.9780 1.9780 6.1107 6.1107 6.3945 6.3945 9.8766 9.8766 10.4417 10.4417 12.7115 12.7115 13.3105 13.3105 13.7793 13.7793 14.1585 14.1585 15.1550 15.1550 15.9064 15.9064 17.5311 17.5311 17.6165 17.6165 19.8398 19.8398 k = 0.5000-0.1203 0.5273 ( 3456 PWs) bands (ev): -0.8586 -0.8586 -0.2790 -0.2790 0.1615 0.1615 1.9206 1.9206 6.2402 6.2402 6.5472 6.5472 9.6836 9.6836 10.2478 10.2478 12.7232 12.7232 13.2914 13.2914 13.8161 13.8161 14.1914 14.1914 15.2290 15.2290 15.8965 15.8965 17.4741 17.4741 17.5544 17.5544 20.0120 20.0120 k = 0.5000-0.1083 0.5358 ( 3454 PWs) bands (ev): -0.8232 -0.8232 -0.2627 -0.2627 0.1034 0.1034 1.8663 1.8663 6.3757 6.3757 6.7051 6.7051 9.4906 9.4906 10.0522 10.0522 12.7361 12.7361 13.2717 13.2717 13.8502 13.8502 14.2192 14.2192 15.2989 15.2989 15.8878 15.8878 17.4198 17.4198 17.4950 17.4950 20.1899 20.1899 k = 0.5000-0.0962 0.5443 ( 3442 PWs) bands (ev): -0.7857 -0.7857 -0.2467 -0.2467 0.0448 0.0448 1.8155 1.8155 6.5170 6.5170 6.8677 6.8677 9.2980 9.2980 9.8557 9.8557 12.7498 12.7498 13.2520 13.2520 13.8818 13.8818 14.2418 14.2418 15.3643 15.3643 15.8804 15.8804 17.3687 17.3687 17.4389 17.4389 20.3719 20.3719 k = 0.5000-0.0842 0.5528 ( 3446 PWs) bands (ev): -0.7460 -0.7460 -0.2315 -0.2315 -0.0141 -0.0141 1.7690 1.7690 6.6635 6.6635 7.0345 7.0345 9.1062 9.1062 9.6586 9.6586 12.7639 12.7639 13.2325 13.2325 13.9111 13.9111 14.2591 14.2591 15.4247 15.4247 15.8741 15.8741 17.3217 17.3217 17.3867 17.3867 20.5556 20.5556 k = 0.5000-0.0722 0.5613 ( 3446 PWs) bands (ev): -0.7042 -0.7042 -0.2174 -0.2174 -0.0730 -0.0730 1.7272 1.7272 6.8150 6.8150 7.2053 7.2053 8.9155 8.9155 9.4614 9.4614 12.7781 12.7781 13.2136 13.2136 13.9381 13.9381 14.2716 14.2716 15.4799 15.4799 15.8686 15.8686 17.2795 17.2795 17.3390 17.3390 20.7388 20.7388 k = 0.5000-0.0601 0.5698 ( 3452 PWs) bands (ev): -0.6604 -0.6604 -0.2047 -0.2047 -0.1314 -0.1314 1.6908 1.6908 6.9711 6.9711 7.3796 7.3796 8.7263 8.7263 9.2646 9.2646 12.7919 12.7919 13.1958 13.1958 13.9625 13.9625 14.2799 14.2799 15.5292 15.5292 15.8637 15.8637 17.2426 17.2426 17.2966 17.2966 20.9185 20.9185 k = 0.5000-0.0481 0.5784 ( 3452 PWs) bands (ev): -0.6147 -0.6147 -0.1972 -0.1972 -0.1858 -0.1858 1.6603 1.6603 7.1315 7.1315 7.5573 7.5573 8.5388 8.5388 9.0685 9.0685 12.8046 12.8046 13.1798 13.1798 13.9840 13.9840 14.2847 14.2847 15.5719 15.5719 15.8591 15.8591 17.2117 17.2117 17.2603 17.2603 21.0911 21.0911 k = 0.5000-0.0361 0.5869 ( 3448 PWs) bands (ev): -0.5672 -0.5672 -0.2476 -0.2476 -0.1838 -0.1838 1.6360 1.6360 7.2960 7.2960 7.7380 7.7380 8.3532 8.3532 8.8734 8.8734 12.8157 12.8157 13.1661 13.1661 14.0018 14.0018 14.2869 14.2869 15.6074 15.6074 15.8548 15.8548 17.1873 17.1873 17.2307 17.2307 21.2522 21.2522 k = 0.5000-0.0241 0.5954 ( 3456 PWs) bands (ev): -0.5180 -0.5180 -0.3035 -0.3035 -0.1774 -0.1774 1.6184 1.6184 7.4643 7.4643 7.9214 7.9214 8.1700 8.1700 8.6796 8.6796 12.8243 12.8243 13.1556 13.1556 14.0154 14.0154 14.2875 14.2875 15.6343 15.6343 15.8508 15.8508 17.1699 17.1699 17.2088 17.2088 21.3961 21.3961 k = 0.5000-0.0120 0.6039 ( 3448 PWs) bands (ev): -0.4677 -0.4677 -0.3580 -0.3580 -0.1733 -0.1733 1.6077 1.6077 7.6360 7.6360 7.9891 7.9891 8.1073 8.1073 8.4876 8.4876 12.8299 12.8299 13.1490 13.1490 14.0239 14.0239 14.2874 14.2874 15.6514 15.6514 15.8478 15.8478 17.1594 17.1594 17.1952 17.1952 21.5130 21.5130 k = 0.5000-0.0000 0.6124 ( 3448 PWs) bands (ev): -0.4265 -0.4265 -0.4006 -0.4006 -0.1720 -0.1720 1.6042 1.6042 7.8065 7.8065 7.8156 7.8156 8.2796 8.2796 8.3132 8.3132 12.8318 12.8318 13.1467 13.1467 14.0268 14.0268 14.2872 14.2872 15.6572 15.6572 15.8467 15.8467 17.1559 17.1559 17.1906 17.1906 21.5695 21.5695 k = 0.5000-0.0000 0.6124 ( 3448 PWs) bands (ev): -0.4265 -0.4265 -0.4006 -0.4006 -0.1720 -0.1720 1.6042 1.6042 7.8065 7.8065 7.8156 7.8156 8.2796 8.2796 8.3132 8.3132 12.8318 12.8318 13.1467 13.1467 14.0268 14.0268 14.2872 14.2872 15.6572 15.6572 15.8467 15.8467 17.1559 17.1559 17.1906 17.1906 21.5695 21.5695 k = 0.4926 0.0127 0.6124 ( 3448 PWs) bands (ev): -0.4529 -0.4529 -0.3895 -0.3895 -0.1576 -0.1576 1.6088 1.6088 7.6725 7.6725 7.9368 7.9368 8.1788 8.1788 8.4321 8.4321 12.8230 12.8230 13.1433 13.1433 14.0241 14.0241 14.2861 14.2861 15.6331 15.6331 15.8690 15.8690 17.1630 17.1630 17.1995 17.1995 21.5377 21.5377 k = 0.4853 0.0255 0.6124 ( 3452 PWs) bands (ev): -0.4867 -0.4867 -0.3964 -0.3964 -0.1201 -0.1201 1.6231 1.6231 7.5110 7.5110 8.0640 8.0640 8.0930 8.0930 8.5675 8.5675 12.7963 12.7963 13.1342 13.1342 14.0114 14.0114 14.2864 14.2864 15.5854 15.5854 15.9138 15.9138 17.1869 17.1869 17.2224 17.2224 21.4672 21.4672 k = 0.4779 0.0382 0.6124 ( 3454 PWs) bands (ev): -0.5192 -0.5192 -0.4166 -0.4166 -0.0735 -0.0735 1.6473 1.6473 7.3362 7.3362 8.0265 8.0265 8.1938 8.1938 8.7042 8.7042 12.7516 12.7516 13.1209 13.1209 13.9804 13.9804 14.2948 14.2948 15.5357 15.5357 15.9634 15.9634 17.2241 17.2241 17.2593 17.2593 21.3812 21.3812 k = 0.4706 0.0509 0.6124 ( 3452 PWs) bands (ev): -0.5498 -0.5498 -0.4417 -0.4417 -0.0270 -0.0270 1.6813 1.6813 7.1563 7.1563 7.9737 7.9737 8.3241 8.3241 8.8417 8.8417 12.6899 12.6899 13.1049 13.1049 13.9267 13.9267 14.3153 14.3153 15.4909 15.4909 16.0137 16.0137 17.2662 17.2662 17.3142 17.3142 21.2881 21.2881 k = 0.4632 0.0637 0.6124 ( 3459 PWs) bands (ev): -0.5783 -0.5783 -0.4680 -0.4680 0.0154 0.0154 1.7247 1.7247 6.9764 6.9764 7.9296 7.9296 8.4553 8.4553 8.9791 8.9791 12.6134 12.6134 13.0869 13.0869 13.8517 13.8517 14.3467 14.3467 15.4532 15.4532 16.0644 16.0644 17.3103 17.3103 17.3851 17.3851 21.1922 21.1922 k = 0.4559 0.0764 0.6124 ( 3459 PWs) bands (ev): -0.6048 -0.6048 -0.4937 -0.4937 0.0521 0.0521 1.7765 1.7765 6.7996 6.7996 7.8916 7.8916 8.5867 8.5867 9.1159 9.1159 12.5244 12.5244 13.0674 13.0674 13.7600 13.7600 14.3857 14.3857 15.4226 15.4226 16.1155 16.1155 17.3570 17.3570 17.4664 17.4664 21.0960 21.0960 k = 0.4485 0.0891 0.6124 ( 3455 PWs) bands (ev): -0.6291 -0.6291 -0.5181 -0.5181 0.0829 0.0829 1.8355 1.8355 6.6283 6.6283 7.8586 7.8586 8.7175 8.7175 9.2512 9.2512 12.4259 12.4259 13.0463 13.0463 13.6571 13.6571 14.4289 14.4289 15.3984 15.3984 16.1670 16.1670 17.4061 17.4061 17.5539 17.5539 21.0015 21.0015 k = 0.4412 0.1019 0.6124 ( 3457 PWs) bands (ev): -0.6512 -0.6512 -0.5406 -0.5406 0.1080 0.1080 1.8999 1.8999 6.4643 6.4643 7.8297 7.8297 8.8470 8.8470 9.3839 9.3839 12.3207 12.3207 13.0234 13.0234 13.5484 13.5484 14.4738 14.4738 15.3795 15.3795 16.2183 16.2183 17.4569 17.4569 17.6441 17.6441 20.9104 20.9104 k = 0.4338 0.1146 0.6124 ( 3459 PWs) bands (ev): -0.6710 -0.6710 -0.5611 -0.5611 0.1280 0.1280 1.9677 1.9677 6.3094 6.3094 7.8045 7.8045 8.9740 8.9740 9.5129 9.5129 12.2116 12.2116 12.9975 12.9975 13.4393 13.4393 14.5183 14.5183 15.3648 15.3648 16.2687 16.2687 17.5080 17.5080 17.7343 17.7343 20.8240 20.8240 k = 0.4265 0.1274 0.6124 ( 3454 PWs) bands (ev): -0.6886 -0.6886 -0.5793 -0.5793 0.1435 0.1435 2.0366 2.0366 6.1653 6.1653 7.7826 7.7826 9.0971 9.0971 9.6364 9.6364 12.1016 12.1016 12.9667 12.9667 13.3363 13.3363 14.5609 14.5609 15.3536 15.3536 16.3170 16.3170 17.5580 17.5580 17.8219 17.8219 20.7436 20.7436 k = 0.4191 0.1401 0.6124 ( 3459 PWs) bands (ev): -0.7039 -0.7039 -0.5953 -0.5953 0.1554 0.1554 2.1042 2.1042 6.0339 6.0339 7.7638 7.7638 9.2145 9.2145 9.7525 9.7525 11.9937 11.9937 12.9277 12.9277 13.2463 13.2463 14.6002 14.6002 15.3449 15.3449 16.3621 16.3621 17.6055 17.6055 17.9045 17.9045 20.6707 20.6707 k = 0.4118 0.1528 0.6124 ( 3471 PWs) bands (ev): -0.7169 -0.7169 -0.6089 -0.6089 0.1643 0.1643 2.1679 2.1679 5.9173 5.9173 7.7481 7.7481 9.3238 9.3238 9.8587 9.8587 11.8914 11.8914 12.8783 12.8783 13.1758 13.1758 14.6351 14.6351 15.3384 15.3384 16.4029 16.4029 17.6490 17.6490 17.9799 17.9799 20.6062 20.6062 k = 0.4044 0.1656 0.6124 ( 3465 PWs) bands (ev): -0.7275 -0.7275 -0.6201 -0.6201 0.1708 0.1708 2.2250 2.2250 5.8176 5.8176 7.7354 7.7354 9.4220 9.4220 9.9522 9.9522 11.7985 11.7985 12.8208 12.8208 13.1267 13.1267 14.6649 14.6649 15.3335 15.3335 16.4382 16.4382 17.6871 17.6871 18.0457 18.0457 20.5515 20.5515 k = 0.3971 0.1783 0.6124 ( 3467 PWs) bands (ev): -0.7358 -0.7358 -0.6288 -0.6288 0.1753 0.1753 2.2729 2.2729 5.7371 5.7371 7.7255 7.7255 9.5052 9.5052 10.0297 10.0297 11.7193 11.7193 12.7631 12.7631 13.0952 13.0952 14.6888 14.6888 15.3299 15.3299 16.4668 16.4668 17.7184 17.7184 18.0997 18.0997 20.5075 20.5075 k = 0.3897 0.1910 0.6124 ( 3468 PWs) bands (ev): -0.7417 -0.7417 -0.6350 -0.6350 0.1783 0.1783 2.3091 2.3091 5.6777 5.6777 7.7184 7.7184 9.5693 9.5693 10.0880 10.0880 11.6582 11.6582 12.7145 12.7145 13.0762 13.0762 14.7062 14.7062 15.3276 15.3276 16.4879 16.4879 17.7417 17.7417 18.1399 18.1399 20.4754 20.4754 k = 0.3824 0.2038 0.6124 ( 3466 PWs) bands (ev): -0.7453 -0.7453 -0.6388 -0.6388 0.1800 0.1800 2.3317 2.3317 5.6413 5.6413 7.7142 7.7142 9.6100 9.6100 10.1244 10.1244 11.6195 11.6195 12.6824 12.6824 13.0660 13.0660 14.7169 14.7169 15.3262 15.3262 16.5009 16.5009 17.7561 17.7561 18.1648 18.1648 20.4557 20.4557 k = 0.3750 0.2165 0.6124 ( 3480 PWs) bands (ev): -0.7465 -0.7465 -0.6401 -0.6401 0.1805 0.1805 2.3394 2.3394 5.6290 5.6290 7.7128 7.7128 9.6240 9.6240 10.1367 10.1367 11.6062 11.6062 12.6712 12.6712 13.0627 13.0627 14.7204 14.7204 15.3257 15.3257 16.5053 16.5053 17.7610 17.7610 18.1732 18.1732 20.4491 20.4491 k = 0.3750 0.2165 0.6124 ( 3480 PWs) bands (ev): -0.7465 -0.7465 -0.6401 -0.6401 0.1805 0.1805 2.3394 2.3394 5.6290 5.6290 7.7128 7.7128 9.6240 9.6240 10.1367 10.1367 11.6062 11.6062 12.6712 12.6712 13.0627 13.0627 14.7204 14.7204 15.3257 15.3257 16.5053 16.5053 17.7610 17.7610 18.1732 18.1732 20.4491 20.4491 k = 0.3675 0.2122 0.6001 ( 3468 PWs) bands (ev): -0.7356 -0.7356 -0.6989 -0.6989 0.2038 0.2038 2.3681 2.3681 5.6798 5.6798 7.9426 7.9426 9.4850 9.4850 9.9957 9.9957 11.5055 11.5055 12.5730 12.5730 12.9847 12.9847 14.7826 14.7826 15.2603 15.2603 16.6085 16.6085 17.8422 17.8422 18.2024 18.2024 20.6406 20.6406 k = 0.3600 0.2078 0.5879 ( 3484 PWs) bands (ev): -0.8304 -0.8304 -0.6565 -0.6565 0.2351 0.2351 2.4020 2.4020 5.7334 5.7334 8.1765 8.1765 9.3489 9.3489 9.8571 9.8571 11.4043 11.4043 12.4723 12.4723 12.9027 12.9027 14.8377 14.8377 15.1849 15.1849 16.7080 16.7080 17.9274 17.9274 18.2351 18.2351 20.8380 20.8380 k = 0.3525 0.2035 0.5756 ( 3484 PWs) bands (ev): -0.9325 -0.9325 -0.6094 -0.6094 0.2727 0.2727 2.4407 2.4407 5.7896 5.7896 8.4142 8.4142 9.2158 9.2158 9.7210 9.7210 11.3029 11.3029 12.3698 12.3698 12.8172 12.8172 14.8786 14.8786 15.1107 15.1107 16.8005 16.8005 18.0105 18.0105 18.2707 18.2707 21.0410 21.0410 k = 0.3450 0.1992 0.5634 ( 3480 PWs) bands (ev): -1.0379 -1.0379 -0.5600 -0.5600 0.3157 0.3157 2.4840 2.4840 5.8486 5.8486 8.6555 8.6555 9.0858 9.0858 9.5877 9.5877 11.2016 11.2016 12.2660 12.2660 12.7287 12.7287 14.8779 14.8779 15.0679 15.0679 16.8829 16.8829 18.0857 18.0857 18.3082 18.3082 21.2310 21.2310 k = 0.3375 0.1949 0.5511 ( 3480 PWs) bands (ev): -1.1453 -1.1453 -0.5085 -0.5085 0.3631 0.3631 2.5317 2.5317 5.9101 5.9101 8.8998 8.8998 8.9592 8.9592 9.4572 9.4572 11.1006 11.1006 12.1615 12.1615 12.6376 12.6376 14.8121 14.8121 15.0824 15.0824 16.9525 16.9525 18.1469 18.1469 18.3465 18.3465 21.2650 21.2650 k = 0.3300 0.1905 0.5389 ( 3476 PWs) bands (ev): -1.2537 -1.2537 -0.4551 -0.4551 0.4144 0.4144 2.5835 2.5835 5.9743 5.9743 8.8358 8.8358 9.1466 9.1466 9.3303 9.3303 11.0002 11.0002 12.0566 12.0566 12.5443 12.5443 14.7131 14.7131 15.1237 15.1237 17.0071 17.0071 18.1887 18.1887 18.3848 18.3848 21.2939 21.2939 k = 0.3225 0.1862 0.5266 ( 3478 PWs) bands (ev): -1.3625 -1.3625 -0.3997 -0.3997 0.4692 0.4692 2.6393 2.6393 6.0410 6.0410 8.7160 8.7160 9.2035 9.2035 9.3991 9.3991 10.9006 10.9006 11.9516 11.9516 12.4494 12.4494 14.6017 14.6017 15.1718 15.1718 17.0445 17.0445 18.2065 18.2065 18.4222 18.4222 21.3148 21.3148 k = 0.3150 0.1819 0.5144 ( 3478 PWs) bands (ev): -1.4712 -1.4712 -0.3425 -0.3425 0.5271 0.5271 2.6989 2.6989 6.1101 6.1101 8.5999 8.5999 9.0827 9.0827 9.6509 9.6509 10.8019 10.8019 11.8470 11.8470 12.3532 12.3532 14.4843 14.4843 15.2205 15.2205 17.0633 17.0633 18.1973 18.1973 18.4584 18.4584 21.3231 21.3231 k = 0.3075 0.1775 0.5021 ( 3474 PWs) bands (ev): -1.5792 -1.5792 -0.2836 -0.2836 0.5879 0.5879 2.7622 2.7622 6.1817 6.1817 8.4875 8.4875 8.9647 8.9647 9.9054 9.9054 10.7045 10.7045 11.7429 11.7429 12.2563 12.2563 14.3631 14.3631 15.2673 15.2673 17.0623 17.0623 18.1600 18.1600 18.4934 18.4934 21.3129 21.3129 k = 0.3000 0.1732 0.4899 ( 3478 PWs) bands (ev): -1.6863 -1.6863 -0.2230 -0.2230 0.6514 0.6514 2.8291 2.8291 6.2556 6.2556 8.3789 8.3789 8.8500 8.8500 10.1612 10.1612 10.6088 10.6088 11.6396 11.6396 12.1589 12.1589 14.2394 14.2394 15.3101 15.3101 17.0414 17.0414 18.0959 18.0959 18.5278 18.5278 21.2774 21.2774 k = 0.2925 0.1689 0.4777 ( 3460 PWs) bands (ev): -1.7921 -1.7921 -0.1609 -0.1609 0.7174 0.7174 2.8993 2.8993 6.3318 6.3318 8.2744 8.2744 8.7387 8.7387 10.4130 10.4130 10.5201 10.5201 11.5374 11.5374 12.0615 12.0615 14.1138 14.1138 15.3464 15.3464 17.0010 17.0010 18.0082 18.0082 18.5624 18.5624 21.2108 21.2108 k = 0.2850 0.1645 0.4654 ( 3468 PWs) bands (ev): -1.8965 -1.8965 -0.0974 -0.0974 0.7857 0.7857 2.9729 2.9729 6.4101 6.4101 8.1739 8.1739 8.6309 8.6309 10.4153 10.4153 10.6831 10.6831 11.4366 11.4366 11.9646 11.9646 13.9870 13.9870 15.3736 15.3736 16.9427 16.9427 17.9021 17.9021 18.5981 18.5981 21.1108 21.1108 k = 0.2775 0.1602 0.4532 ( 3464 PWs) bands (ev): -1.9992 -1.9992 -0.0326 -0.0326 0.8562 0.8562 3.0497 3.0497 6.4905 6.4905 8.0777 8.0777 8.5268 8.5268 10.3250 10.3250 10.9402 10.9402 11.3376 11.3376 11.8687 11.8687 13.8592 13.8592 15.3880 15.3880 16.8687 16.8687 17.7841 17.7841 18.6356 18.6356 20.9797 20.9797 k = 0.2700 0.1559 0.4409 ( 3465 PWs) bands (ev): -2.1000 -2.1000 0.0334 0.0334 0.9287 0.9287 3.1297 3.1297 6.5729 6.5729 7.9858 7.9858 8.4264 8.4264 10.2353 10.2353 11.1882 11.1882 11.2491 11.2491 11.7752 11.7752 13.7309 13.7309 15.3857 15.3857 16.7810 16.7810 17.6619 17.6619 18.6754 18.6754 20.8235 20.8235 k = 0.2625 0.1516 0.4287 ( 3461 PWs) bands (ev): -2.1989 -2.1989 0.1005 0.1005 1.0031 1.0031 3.2127 3.2127 6.6572 6.6572 7.8984 7.8984 8.3298 8.3298 10.1470 10.1470 11.1400 11.1400 11.4494 11.4494 11.6915 11.6915 13.6027 13.6027 15.3624 15.3624 16.6805 16.6805 17.5451 17.5451 18.7176 18.7176 20.6489 20.6489 k = 0.2550 0.1472 0.4164 ( 3465 PWs) bands (ev): -2.2957 -2.2957 0.1685 0.1685 1.0793 1.0793 3.2987 3.2987 6.7432 6.7432 7.8156 7.8156 8.2371 8.2371 10.0606 10.0606 11.0464 11.0464 11.5533 11.5533 11.7509 11.7509 13.4752 13.4752 15.3145 15.3145 16.5665 16.5665 17.4436 17.4436 18.7621 18.7621 20.4620 20.4620 k = 0.2475 0.1429 0.4042 ( 3463 PWs) bands (ev): -2.3902 -2.3902 0.2373 0.2373 1.1571 1.1571 3.3876 3.3876 6.8308 6.8308 7.7376 7.7376 8.1485 8.1485 9.9762 9.9762 10.9541 10.9541 11.4769 11.4769 11.9890 11.9890 13.3499 13.3499 15.2401 15.2401 16.4371 16.4371 17.3666 17.3666 18.8085 18.8085 20.2675 20.2675 k = 0.2400 0.1386 0.3919 ( 3485 PWs) bands (ev): -2.4825 -2.4825 0.3067 0.3067 1.2364 1.2364 3.4793 3.4793 6.9197 6.9197 7.6645 7.6645 8.0640 8.0640 9.8937 9.8937 10.8638 10.8638 11.3893 11.3893 12.2320 12.2320 13.2304 13.2304 15.1395 15.1395 16.2916 16.2916 17.3198 17.3198 18.8564 18.8564 20.0690 20.0690 k = 0.2325 0.1342 0.3797 ( 3483 PWs) bands (ev): -2.5723 -2.5723 0.3765 0.3765 1.3170 1.3170 3.5737 3.5737 7.0099 7.0099 7.5965 7.5965 7.9838 7.9838 9.8134 9.8134 10.7756 10.7756 11.3016 11.3016 12.4569 12.4569 13.1272 13.1272 15.0150 15.0150 16.1315 16.1315 17.3037 17.3037 18.9052 18.9052 19.8692 19.8692 k = 0.2250 0.1299 0.3674 ( 3487 PWs) bands (ev): -2.6597 -2.6597 0.4466 0.4466 1.3988 1.3988 3.6708 3.6708 7.1010 7.1010 7.5337 7.5337 7.9080 7.9080 9.7352 9.7352 10.6896 10.6896 11.2152 11.2152 12.6213 12.6213 13.0798 13.0798 14.8701 14.8701 15.9609 15.9609 17.3151 17.3151 18.9541 18.9541 19.6701 19.6701 k = 0.2175 0.1256 0.3552 ( 3481 PWs) bands (ev): -2.7446 -2.7446 0.5168 0.5168 1.4816 1.4816 3.7705 3.7705 7.1924 7.1924 7.4767 7.4767 7.8369 7.8369 9.6592 9.6592 10.6060 10.6060 11.1308 11.1308 12.6452 12.6452 13.1649 13.1649 14.7091 14.7091 15.7855 15.7855 17.3493 17.3493 19.0020 19.0020 19.4733 19.4733 k = 0.2100 0.1212 0.3429 ( 3481 PWs) bands (ev): -2.8270 -2.8270 0.5870 0.5870 1.5651 1.5651 3.8727 3.8727 7.2828 7.2828 7.4266 7.4266 7.7707 7.7707 9.5856 9.5856 10.5247 10.5247 11.0485 11.0485 12.5634 12.5634 13.3429 13.3429 14.5362 14.5362 15.6123 15.6123 17.4015 17.4015 19.0475 19.0475 19.2804 19.2804 k = 0.2025 0.1169 0.3307 ( 3469 PWs) bands (ev): -2.9067 -2.9067 0.6568 0.6568 1.6493 1.6493 3.9772 3.9772 7.3527 7.3527 7.4023 7.4023 7.7100 7.7100 9.5143 9.5143 10.4460 10.4460 10.9688 10.9688 12.4474 12.4474 13.5335 13.5335 14.3557 14.3557 15.4507 15.4507 17.4677 17.4677 19.0780 19.0780 19.1031 19.1031 k = 0.1950 0.1126 0.3184 ( 3473 PWs) bands (ev): -2.9837 -2.9837 0.7261 0.7261 1.7339 1.7339 4.0839 4.0839 7.3302 7.3302 7.4738 7.4738 7.6566 7.6566 9.4454 9.4454 10.3698 10.3698 10.8916 10.8916 12.3197 12.3197 13.6968 13.6968 14.1749 14.1749 15.3150 15.3150 17.5444 17.5444 18.9082 18.9082 19.1248 19.1248 k = 0.1875 0.1083 0.3062 ( 3477 PWs) bands (ev): -3.0581 -3.0581 0.7948 0.7948 1.8187 1.8187 4.1928 4.1928 7.2972 7.2972 7.5442 7.5442 7.6257 7.6257 9.3789 9.3789 10.2961 10.2961 10.8173 10.8173 12.1867 12.1867 13.7801 13.7801 14.0209 14.0209 15.2275 15.2275 17.6282 17.6282 18.7340 18.7340 19.1462 19.1462 k = 0.1800 0.1039 0.2939 ( 3483 PWs) bands (ev): -3.1297 -3.1297 0.8625 0.8625 1.9034 1.9034 4.3037 4.3037 7.2689 7.2689 7.5365 7.5365 7.6790 7.6790 9.3148 9.3148 10.2250 10.2250 10.7460 10.7460 12.0506 12.0506 13.6931 13.6931 13.9578 13.9578 15.2143 15.2143 17.7154 17.7154 18.5701 18.5701 19.1474 19.1474 k = 0.1725 0.0996 0.2817 ( 3475 PWs) bands (ev): -3.1986 -3.1986 0.9290 0.9290 1.9878 1.9878 4.4163 4.4163 7.2465 7.2465 7.5008 7.5008 7.7651 7.7651 9.2534 9.2534 10.1566 10.1566 10.6779 10.6779 11.9128 11.9128 13.5140 13.5140 13.8984 13.8984 15.2850 15.2850 17.7987 17.7987 18.4228 18.4228 19.1177 19.1177 k = 0.1650 0.0953 0.2694 ( 3475 PWs) bands (ev): -3.2646 -3.2646 0.9943 0.9943 2.0717 2.0717 4.5306 4.5306 7.2303 7.2303 7.4668 7.4668 7.8540 7.8540 9.1944 9.1944 10.0907 10.0907 10.6131 10.6131 11.7736 11.7736 13.3172 13.3172 13.7871 13.7871 15.4215 15.4215 17.8607 17.8607 18.3089 18.3089 19.0482 19.0482 k = 0.1575 0.0909 0.2572 ( 3475 PWs) bands (ev): -3.3279 -3.3279 1.0579 1.0579 2.1547 2.1547 4.6463 4.6463 7.2205 7.2205 7.4377 7.4377 7.9420 7.9420 9.1381 9.1381 10.0274 10.0274 10.5518 10.5518 11.6335 11.6335 13.1162 13.1162 13.6379 13.6379 15.5968 15.5968 17.8627 17.8627 18.2653 18.2653 18.9405 18.9405 k = 0.1500 0.0866 0.2449 ( 3481 PWs) bands (ev): -3.3883 -3.3883 1.1198 1.1198 2.2366 2.2366 4.7632 4.7632 7.2172 7.2172 7.4144 7.4144 8.0280 8.0280 9.0845 9.0845 9.9665 9.9665 10.4941 10.4941 11.4929 11.4929 12.9146 12.9146 13.4670 13.4670 15.7913 15.7913 17.7899 17.7899 18.3033 18.3033 18.8084 18.8084 k = 0.1425 0.0823 0.2327 ( 3477 PWs) bands (ev): -3.4459 -3.4459 1.1797 1.1797 2.3170 2.3170 4.8810 4.8810 7.2205 7.2205 7.3971 7.3971 8.1113 8.1113 9.0335 9.0335 9.9081 9.9081 10.4401 10.4401 11.3519 11.3519 12.7141 12.7141 13.2847 13.2847 15.9931 15.9931 17.6814 17.6814 18.3661 18.3661 18.6817 18.6817 k = 0.1350 0.0779 0.2205 ( 3483 PWs) bands (ev): -3.5006 -3.5006 1.2374 1.2374 2.3957 2.3957 4.9993 4.9993 7.2305 7.2305 7.3864 7.3864 8.1910 8.1910 8.9854 8.9854 9.8519 9.8519 10.3900 10.3900 11.2110 11.2110 12.5160 12.5160 13.0971 13.0971 16.1947 16.1947 17.5649 17.5649 18.3509 18.3509 18.6453 18.6453 k = 0.1275 0.0736 0.2082 ( 3501 PWs) bands (ev): -3.5524 -3.5524 1.2927 1.2927 2.4723 2.4723 5.1177 5.1177 7.2472 7.2472 7.3825 7.3825 8.2665 8.2665 8.9400 8.9400 9.7978 9.7978 10.3434 10.3434 11.0704 11.0704 12.3216 12.3216 12.9077 12.9077 16.3906 16.3906 17.4508 17.4508 18.2226 18.2226 18.7308 18.7308 k = 0.1200 0.0693 0.1960 ( 3499 PWs) bands (ev): -3.6013 -3.6013 1.3455 1.3455 2.5465 2.5465 5.2360 5.2360 7.2705 7.2705 7.3856 7.3856 8.3372 8.3372 8.8976 8.8976 9.7456 9.7456 10.3002 10.3002 10.9303 10.9303 12.1320 12.1320 12.7190 12.7190 16.5758 16.5758 17.3447 17.3447 18.0622 18.0622 18.8571 18.8571 k = 0.1125 0.0650 0.1837 ( 3491 PWs) bands (ev): -3.6473 -3.6473 1.3956 1.3956 2.6180 2.6180 5.3535 5.3535 7.3004 7.3004 7.3962 7.3962 8.4023 8.4023 8.8581 8.8581 9.6951 9.6951 10.2596 10.2596 10.7911 10.7911 11.9486 11.9486 12.5330 12.5330 16.7420 16.7420 17.2539 17.2539 17.8968 17.8968 18.9982 18.9982 k = 0.1050 0.0606 0.1715 ( 3487 PWs) bands (ev): -3.6904 -3.6904 1.4428 1.4428 2.6864 2.6864 5.4697 5.4697 7.3365 7.3365 7.4146 7.4146 8.4613 8.4613 8.8218 8.8218 9.6460 9.6460 10.2207 10.2207 10.6531 10.6531 11.7732 11.7732 12.3510 12.3510 16.8665 16.8665 17.1994 17.1994 17.7340 17.7340 19.1473 19.1473 k = 0.0975 0.0563 0.1592 ( 3499 PWs) bands (ev): -3.7306 -3.7306 1.4871 1.4871 2.7514 2.7514 5.5840 5.5840 7.3785 7.3785 7.4410 7.4410 8.5139 8.5139 8.7887 8.7887 9.5982 9.5982 10.1815 10.1815 10.5167 10.5167 11.6078 11.6078 12.1743 12.1743 16.9010 16.9010 17.2258 17.2258 17.5795 17.5795 19.3018 19.3018 k = 0.0900 0.0520 0.1470 ( 3499 PWs) bands (ev): -3.7678 -3.7678 1.5283 1.5283 2.8128 2.8128 5.6957 5.6957 7.4256 7.4256 7.4763 7.4763 8.5598 8.5598 8.7590 8.7590 9.5513 9.5513 10.1398 10.1398 10.3824 10.3824 11.4551 11.4551 12.0043 12.0043 16.8589 16.8589 17.2971 17.2971 17.4574 17.4574 19.4595 19.4595 k = 0.0825 0.0476 0.1347 ( 3499 PWs) bands (ev): -3.8020 -3.8020 1.5664 1.5664 2.8703 2.8703 5.8040 5.8040 7.4764 7.4764 7.5213 7.5213 8.5989 8.5989 8.7331 8.7331 9.5053 9.5053 10.0918 10.0918 10.2507 10.2507 11.3180 11.3180 11.8421 11.8421 16.7948 16.7948 17.2378 17.2378 17.4891 17.4891 19.6185 19.6185 k = 0.0750 0.0433 0.1225 ( 3493 PWs) bands (ev): -3.8333 -3.8333 1.6013 1.6013 2.9235 2.9235 5.9080 5.9080 7.5299 7.5299 7.5762 7.5762 8.6311 8.6311 8.7113 8.7113 9.4603 9.4603 10.0330 10.0330 10.1234 10.1234 11.1997 11.1997 11.6890 11.6890 16.7288 16.7288 17.1109 17.1109 17.5928 17.5928 19.7765 19.7765 k = 0.0675 0.0390 0.1102 ( 3485 PWs) bands (ev): -3.8617 -3.8617 1.6329 1.6329 2.9723 2.9723 6.0069 6.0069 7.5859 7.5859 7.6402 7.6402 8.6562 8.6562 8.6949 8.6949 9.4162 9.4162 9.9545 9.9545 10.0065 10.0065 11.1028 11.1028 11.5463 11.5463 16.6662 16.6662 16.9851 16.9851 17.6954 17.6954 19.9312 19.9312 k = 0.0600 0.0346 0.0980 ( 3485 PWs) bands (ev): -3.8870 -3.8870 1.6612 1.6612 3.0164 3.0164 6.0996 6.0996 7.6447 7.6447 7.7114 7.7114 8.6692 8.6692 8.6900 8.6900 9.3735 9.3735 9.8484 9.8484 9.9068 9.9068 11.0282 11.0282 11.4153 11.4153 16.6090 16.6090 16.8676 16.8676 17.7889 17.7889 20.0802 20.0802 k = 0.0525 0.0303 0.0857 ( 3483 PWs) bands (ev): -3.9094 -3.9094 1.6862 1.6862 3.0557 3.0557 6.1851 6.1851 7.7056 7.7056 7.7881 7.7881 8.6674 8.6674 8.7006 8.7006 9.3325 9.3325 9.7314 9.7314 9.8088 9.8088 10.9747 10.9747 11.2970 11.2970 16.5579 16.5579 16.7606 16.7606 17.8715 17.8715 20.2206 20.2206 k = 0.0450 0.0260 0.0735 ( 3487 PWs) bands (ev): -3.9288 -3.9288 1.7078 1.7078 3.0900 3.0900 6.2624 6.2624 7.7670 7.7670 7.8684 7.8684 8.6673 8.6673 8.7125 8.7125 9.2940 9.2940 9.6149 9.6149 9.7047 9.7047 10.9391 10.9391 11.1926 11.1926 16.5134 16.5134 16.6654 16.6654 17.9428 17.9428 20.3497 20.3497 k = 0.0375 0.0217 0.0612 ( 3491 PWs) bands (ev): -3.9453 -3.9453 1.7261 1.7261 3.1192 3.1192 6.3303 6.3303 7.8266 7.8266 7.9501 7.9501 8.6737 8.6737 8.7229 8.7229 9.2584 9.2584 9.5020 9.5020 9.5968 9.5968 10.9173 10.9173 11.1031 11.1031 16.4756 16.4756 16.5831 16.5831 18.0027 18.0027 20.4649 20.4649 k = 0.0300 0.0173 0.0490 ( 3487 PWs) bands (ev): -3.9587 -3.9587 1.7410 1.7410 3.1433 3.1433 6.3879 6.3879 7.8815 7.8815 8.0301 8.0301 8.6880 8.6880 8.7330 8.7330 9.2260 9.2260 9.3951 9.3951 9.4904 9.4904 10.9053 10.9053 11.0292 11.0292 16.4446 16.4446 16.5145 16.5145 18.0514 18.0514 20.5634 20.5634 k = 0.0225 0.0130 0.0367 ( 3483 PWs) bands (ev): -3.9692 -3.9692 1.7526 1.7526 3.1620 3.1620 6.4341 6.4341 7.9284 7.9284 8.1036 8.1036 8.7102 8.7102 8.7444 8.7444 9.1963 9.1963 9.2970 9.2970 9.3929 9.3929 10.8995 10.8995 10.9713 10.9713 16.4205 16.4205 16.4603 16.4603 18.0890 18.0890 20.6430 20.6430 k = 0.0150 0.0087 0.0245 ( 3479 PWs) bands (ev): -3.9766 -3.9766 1.7609 1.7609 3.1754 3.1754 6.4678 6.4678 7.9644 7.9644 8.1644 8.1644 8.7382 8.7382 8.7576 8.7576 9.1676 9.1676 9.2127 9.2127 9.3149 9.3149 10.8972 10.8972 10.9297 10.9297 16.4033 16.4033 16.4211 16.4211 18.1158 18.1158 20.7014 20.7014 k = 0.0075 0.0043 0.0122 ( 3479 PWs) bands (ev): -3.9811 -3.9811 1.7659 1.7659 3.1835 3.1835 6.4884 6.4884 7.9869 7.9869 8.2051 8.2051 8.7646 8.7646 8.7705 8.7705 9.1407 9.1407 9.1516 9.1516 9.2675 9.2675 10.8965 10.8965 10.9048 10.9048 16.3929 16.3929 16.3974 16.3974 18.1318 18.1318 20.7371 20.7371 k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -3.9826 -3.9826 1.7675 1.7675 3.1862 3.1862 6.4954 6.4954 7.9945 7.9945 8.2195 8.2195 8.7763 8.7763 8.7763 8.7763 9.1283 9.1283 9.1283 9.1283 9.2526 9.2526 10.8964 10.8964 10.8964 10.8964 16.3895 16.3895 16.3895 16.3895 18.1371 18.1371 20.7491 20.7491 k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -3.9826 -3.9826 1.7675 1.7675 3.1862 3.1862 6.4954 6.4954 7.9945 7.9945 8.2195 8.2195 8.7763 8.7763 8.7763 8.7763 9.1283 9.1283 9.1283 9.1283 9.2526 9.2526 10.8964 10.8964 10.8964 10.8964 16.3895 16.3895 16.3895 16.3895 18.1371 18.1371 20.7491 20.7491 k = 0.0122 0.0070 0.0050 ( 3479 PWs) bands (ev): -3.9811 -3.9811 1.7659 1.7659 3.1835 3.1835 6.4885 6.4885 7.9870 7.9870 8.2052 8.2052 8.7638 8.7638 8.7713 8.7713 9.1408 9.1408 9.1513 9.1513 9.2674 9.2674 10.8959 10.8959 10.9053 10.9053 16.3948 16.3948 16.3954 16.3954 18.1318 18.1318 20.7366 20.7366 k = 0.0244 0.0141 0.0100 ( 3479 PWs) bands (ev): -3.9767 -3.9767 1.7610 1.7610 3.1755 3.1755 6.4681 6.4681 7.9648 7.9648 8.1655 8.1655 8.7308 8.7308 8.7638 8.7638 9.1738 9.1738 9.2044 9.2044 9.3160 9.3160 10.8945 10.8945 10.9322 10.9322 16.4109 16.4109 16.4131 16.4131 18.1159 18.1159 20.6997 20.6997 k = 0.0366 0.0211 0.0149 ( 3485 PWs) bands (ev): -3.9693 -3.9693 1.7527 1.7527 3.1622 3.1622 6.4348 6.4348 7.9298 7.9298 8.1084 8.1084 8.6854 8.6854 8.7627 8.7627 9.2188 9.2188 9.2639 9.2639 9.4026 9.4026 10.8926 10.8926 10.9776 10.9776 16.4375 16.4375 16.4425 16.4425 18.0893 18.0893 20.6399 20.6399 k = 0.0488 0.0282 0.0199 ( 3485 PWs) bands (ev): -3.9589 -3.9589 1.7411 1.7411 3.1435 3.1435 6.3893 6.3893 7.8839 7.8839 8.0433 8.0433 8.6336 8.6336 8.7693 8.7693 9.2692 9.2692 9.3265 9.3265 9.5161 9.5161 10.8911 10.8911 11.0425 11.0425 16.4746 16.4746 16.4832 16.4832 18.0516 18.0516 20.5594 20.5594 k = 0.0610 0.0352 0.0249 ( 3491 PWs) bands (ev): -3.9456 -3.9456 1.7260 1.7260 3.1196 3.1196 6.3328 6.3328 7.8302 7.8302 7.9778 7.9778 8.5790 8.5790 8.7804 8.7804 9.3207 9.3207 9.3956 9.3956 9.6439 9.6439 10.8909 10.8909 11.1274 11.1274 16.5217 16.5217 16.5352 16.5352 18.0027 18.0027 20.4611 20.4611 k = 0.0732 0.0422 0.0299 ( 3485 PWs) bands (ev): -3.9293 -3.9293 1.7075 1.7075 3.0905 3.0905 6.2665 6.2665 7.7728 7.7728 7.9156 7.9156 8.5235 8.5235 8.7925 8.7925 9.3705 9.3705 9.4719 9.4719 9.7799 9.7799 10.8935 10.8935 11.2328 11.2328 16.5788 16.5788 16.5978 16.5978 17.9421 17.9421 20.3481 20.3481 k = 0.0854 0.0493 0.0349 ( 3479 PWs) bands (ev): -3.9100 -3.9100 1.6853 1.6853 3.0565 3.0565 6.1914 6.1914 7.7166 7.7166 7.8572 7.8572 8.4681 8.4681 8.8026 8.8026 9.4163 9.4163 9.5547 9.5547 9.9213 9.9213 10.9004 10.9004 11.3581 11.3581 16.6452 16.6452 16.6708 16.6708 17.8696 17.8696 20.2235 20.2235 k = 0.0976 0.0563 0.0398 ( 3479 PWs) bands (ev): -3.8878 -3.8878 1.6592 1.6592 3.0177 3.0177 6.1089 6.1089 7.6660 7.6660 7.8021 7.8021 8.4136 8.4136 8.8085 8.8085 9.4560 9.4560 9.6430 9.6430 10.0675 10.0675 10.9132 10.9132 11.5024 11.5024 16.7205 16.7205 16.7536 16.7536 17.7850 17.7850 20.0902 20.0902 k = 0.1098 0.0634 0.0448 ( 3494 PWs) bands (ev): -3.8627 -3.8627 1.6291 1.6291 2.9747 2.9747 6.0202 6.0202 7.6241 7.6241 7.7498 7.7498 8.3604 8.3604 8.8089 8.8089 9.4881 9.4881 9.7360 9.7360 10.2185 10.2185 10.9336 10.9336 11.6639 11.6639 16.8041 16.8041 16.8457 16.8457 17.6886 17.6886 19.9507 19.9507 k = 0.1220 0.0704 0.0498 ( 3494 PWs) bands (ev): -3.8346 -3.8346 1.5947 1.5947 2.9279 2.9279 5.9266 5.9266 7.5925 7.5925 7.6999 7.6999 8.3088 8.3088 8.8029 8.8029 9.5112 9.5112 9.8331 9.8331 10.3745 10.3745 10.9632 10.9632 11.8407 11.8407 16.8946 16.8946 16.9467 16.9467 17.5810 17.5810 19.8073 19.8073 k = 0.1341 0.0774 0.0548 ( 3485 PWs) bands (ev): -3.8036 -3.8036 1.5557 1.5557 2.8779 2.8779 5.8292 5.8292 7.5719 7.5719 7.6528 7.6528 8.2592 8.2592 8.7905 8.7905 9.5244 9.5244 9.9341 9.9341 10.5358 10.5358 11.0030 11.0030 12.0305 12.0305 16.9894 16.9894 17.0558 17.0558 17.4648 17.4648 19.6619 19.6619 k = 0.1463 0.0845 0.0597 ( 3494 PWs) bands (ev): -3.7696 -3.7696 1.5118 1.5118 2.8257 2.8257 5.7292 5.7292 7.5610 7.5610 7.6101 7.6101 8.2115 8.2115 8.7717 8.7717 9.5275 9.5275 10.0387 10.0387 10.7027 10.7027 11.0535 11.0535 12.2312 12.2312 17.0776 17.0776 17.1727 17.1727 17.3509 17.3509 19.5158 19.5158 k = 0.1585 0.0915 0.0647 ( 3494 PWs) bands (ev): -3.7327 -3.7327 1.4624 1.4624 2.7720 2.7720 5.6277 5.6277 7.5470 7.5470 7.5848 7.5848 8.1660 8.1660 8.7469 8.7469 9.5206 9.5206 10.1468 10.1468 10.8750 10.8750 11.1148 11.1148 12.4404 12.4404 17.0939 17.0939 17.2967 17.2967 17.3049 17.3049 19.3702 19.3702 k = 0.1707 0.0986 0.0697 ( 3494 PWs) bands (ev): -3.6929 -3.6929 1.4074 1.4074 2.7177 2.7177 5.5254 5.5254 7.5131 7.5131 7.5933 7.5933 8.1227 8.1227 8.7168 8.7168 9.5045 9.5045 10.2585 10.2585 11.0527 11.0527 11.1866 11.1866 12.6562 12.6562 16.9820 16.9820 17.3835 17.3835 17.4270 17.4270 19.2260 19.2260 k = 0.1829 0.1056 0.0747 ( 3497 PWs) bands (ev): -3.6502 -3.6502 1.3464 1.3464 2.6639 2.6639 5.4233 5.4233 7.4755 7.4755 7.6191 7.6191 8.0818 8.0818 8.6820 8.6820 9.4803 9.4803 10.3736 10.3736 11.2355 11.2355 11.2680 11.2680 12.8763 12.8763 16.8307 16.8307 17.4984 17.4984 17.5630 17.5630 19.0843 19.0843 k = 0.1951 0.1127 0.0797 ( 3497 PWs) bands (ev): -3.6046 -3.6046 1.2791 1.2791 2.6113 2.6113 5.3220 5.3220 7.4391 7.4391 7.6570 7.6570 8.0432 8.0432 8.6431 8.6431 9.4490 9.4490 10.4920 10.4920 11.3583 11.3583 11.4230 11.4230 13.0983 13.0983 16.6677 16.6677 17.6222 17.6222 17.7036 17.7036 18.9468 18.9468 k = 0.2073 0.1197 0.0846 ( 3494 PWs) bands (ev): -3.5561 -3.5561 1.2053 1.2053 2.5608 2.5608 5.2221 5.2221 7.4047 7.4047 7.7055 7.7055 8.0070 8.0070 8.6009 8.6009 9.4119 9.4119 10.6136 10.6136 11.4566 11.4566 11.6149 11.6149 13.3194 13.3194 16.5000 16.5000 17.7469 17.7469 17.8476 17.8476 18.8168 18.8168 k = 0.2195 0.1267 0.0896 ( 3494 PWs) bands (ev): -3.5048 -3.5048 1.1252 1.1252 2.5130 2.5130 5.1241 5.1241 7.3725 7.3725 7.7640 7.7640 7.9732 7.9732 8.5560 8.5560 9.3700 9.3700 10.7384 10.7384 11.5619 11.5619 11.8107 11.8107 13.5360 13.5360 16.3327 16.3327 17.8633 17.8633 17.9929 17.9929 18.7017 18.7017 k = 0.2317 0.1338 0.0946 ( 3485 PWs) bands (ev): -3.4506 -3.4506 1.0388 1.0388 2.4683 2.4683 5.0283 5.0283 7.3427 7.3427 7.8317 7.8317 7.9418 7.9418 8.5090 8.5090 9.3244 9.3244 10.8662 10.8662 11.6736 11.6736 12.0100 12.0100 13.7427 13.7427 16.1717 16.1717 17.9533 17.9533 18.1357 18.1357 18.6192 18.6192 k = 0.2439 0.1408 0.0996 ( 3473 PWs) bands (ev): -3.3935 -3.3935 0.9465 0.9465 2.4272 2.4272 4.9352 4.9352 7.3153 7.3153 7.9079 7.9079 7.9129 7.9129 8.4607 8.4607 9.2759 9.2759 10.9969 10.9969 11.7909 11.7909 12.2122 12.2122 13.9317 13.9317 16.0249 16.0249 17.9854 17.9854 18.2689 18.2689 18.6004 18.6004 k = 0.2561 0.1479 0.1046 ( 3479 PWs) bands (ev): -3.3337 -3.3337 0.8486 0.8486 2.3896 2.3896 4.8448 4.8448 7.2904 7.2904 7.8864 7.8864 7.9918 7.9918 8.4118 8.4118 9.2254 9.2254 11.1304 11.1304 11.9133 11.9133 12.4167 12.4167 14.0907 14.0907 15.9044 15.9044 17.9426 17.9426 18.3763 18.3763 18.6623 18.6623 k = 0.2683 0.1549 0.1095 ( 3470 PWs) bands (ev): -3.2710 -3.2710 0.7457 0.7457 2.3557 2.3557 4.7576 4.7576 7.2679 7.2679 7.8623 7.8623 8.0817 8.0817 8.3641 8.3641 9.1735 9.1735 11.2666 11.2666 12.0402 12.0402 12.6228 12.6228 14.2032 14.2032 15.8265 15.8265 17.8489 17.8489 18.4286 18.4286 18.7818 18.7818 k = 0.2805 0.1619 0.1145 ( 3476 PWs) bands (ev): -3.2057 -3.2057 0.6383 0.6383 2.3253 2.3253 4.6737 4.6737 7.2478 7.2478 7.8406 7.8406 8.1709 8.1709 8.3241 8.3241 9.1209 9.1209 11.4054 11.4054 12.1713 12.1713 12.8291 12.8291 14.2523 14.2523 15.8070 15.8070 17.7326 17.7326 18.4001 18.4001 18.9318 18.9318 k = 0.2927 0.1690 0.1195 ( 3464 PWs) bands (ev): -3.1375 -3.1375 0.5272 0.5272 2.2982 2.2982 4.5933 4.5933 7.2302 7.2302 7.8212 7.8212 8.2150 8.2150 8.3363 8.3363 9.0681 9.0681 11.5466 11.5466 12.3061 12.3061 13.0339 13.0339 14.2326 14.2326 15.8502 15.8502 17.6098 17.6098 18.3036 18.3036 19.0988 19.0988 k = 0.3049 0.1760 0.1245 ( 3470 PWs) bands (ev): -3.0667 -3.0667 0.4129 0.4129 2.2744 2.2744 4.5165 4.5165 7.2150 7.2150 7.8041 7.8041 8.1846 8.1846 8.4300 8.4300 9.0155 9.0155 11.6902 11.6902 12.4443 12.4443 13.2325 13.2325 14.1574 14.1574 15.9412 15.9412 17.4915 17.4915 18.1687 18.1687 19.2766 19.2766 k = 0.3171 0.1831 0.1294 ( 3470 PWs) bands (ev): -2.9932 -2.9932 0.2960 0.2960 2.2534 2.2534 4.4435 4.4435 7.2021 7.2021 7.7892 7.7892 8.1388 8.1388 8.5462 8.5462 8.9636 8.9636 11.8359 11.8359 12.5856 12.5856 13.4125 13.4125 14.0568 14.0568 16.0529 16.0529 17.3891 17.3891 18.0142 18.0142 19.4622 19.4622 k = 0.3293 0.1901 0.1344 ( 3464 PWs) bands (ev): -2.9172 -2.9172 0.1771 0.1771 2.2352 2.2352 4.3745 4.3745 7.1916 7.1916 7.7765 7.7765 8.0908 8.0908 8.6716 8.6716 8.9127 8.9127 11.9837 11.9837 12.7296 12.7296 13.5285 13.5285 13.9911 13.9911 16.1541 16.1541 17.3191 17.3191 17.8490 17.8490 19.6540 19.6540 k = 0.3415 0.1971 0.1394 ( 3464 PWs) bands (ev): -2.8386 -2.8386 0.0568 0.0568 2.2194 2.2194 4.3094 4.3094 7.1833 7.1833 7.7658 7.7658 8.0428 8.0428 8.8039 8.8039 8.8632 8.8632 12.1333 12.1333 12.8761 12.8761 13.4970 13.4970 14.0540 14.0540 16.2129 16.2129 17.3024 17.3024 17.6776 17.6776 19.8510 19.8510 k = 0.3537 0.2042 0.1444 ( 3464 PWs) bands (ev): -2.7575 -2.7575 -0.0645 -0.0645 2.2059 2.2059 4.2486 4.2486 7.1772 7.1772 7.7571 7.7571 7.9958 7.9958 8.8155 8.8155 8.9422 8.9422 12.2845 12.2845 13.0247 13.0247 13.3567 13.3567 14.2128 14.2128 16.2089 16.2089 17.3520 17.3520 17.5027 17.5027 20.0527 20.0527 k = 0.3659 0.2112 0.1494 ( 3470 PWs) bands (ev): -2.6741 -2.6741 -0.1862 -0.1862 2.1943 2.1943 4.1920 4.1920 7.1732 7.1732 7.7502 7.7502 7.9503 7.9503 8.7699 8.7699 9.0861 9.0861 12.4369 12.4369 13.1751 13.1751 13.1786 13.1786 14.3997 14.3997 16.1459 16.1459 17.3260 17.3260 17.4588 17.4588 20.2585 20.2585 k = 0.3780 0.2183 0.1543 ( 3464 PWs) bands (ev): -2.5885 -2.5885 -0.3078 -0.3078 2.1846 2.1846 4.1398 4.1398 7.1711 7.1711 7.7450 7.7450 7.9066 7.9066 8.7267 8.7267 9.2353 9.2353 12.5894 12.5894 12.9870 12.9870 13.3268 13.3268 14.5925 14.5925 16.0424 16.0424 17.1486 17.1486 17.6001 17.6001 20.4679 20.4679 k = 0.3902 0.2253 0.1593 ( 3470 PWs) bands (ev): -2.5009 -2.5009 -0.4288 -0.4288 2.1764 2.1764 4.0922 4.0922 7.1707 7.1707 7.7413 7.7413 7.8651 7.8651 8.6861 8.6861 9.3895 9.3895 12.7235 12.7235 12.8080 12.8080 13.4792 13.4792 14.7833 14.7833 15.9153 15.9153 16.9719 16.9719 17.7555 17.7555 20.6806 20.6806 k = 0.4024 0.2323 0.1643 ( 3477 PWs) bands (ev): -2.4114 -2.4114 -0.5489 -0.5489 2.1696 2.1696 4.0491 4.0491 7.1719 7.1719 7.7388 7.7388 7.8261 7.8261 8.6486 8.6486 9.5484 9.5484 12.5754 12.5754 12.9084 12.9084 13.6317 13.6317 14.9672 14.9672 15.7760 15.7760 16.7969 16.7969 17.9110 17.9110 20.8961 20.8961 k = 0.4146 0.2394 0.1693 ( 3474 PWs) bands (ev): -2.3205 -2.3205 -0.6672 -0.6672 2.1641 2.1641 4.0109 4.0109 7.1744 7.1744 7.7376 7.7376 7.7900 7.7900 8.6145 8.6145 9.7119 9.7119 12.3732 12.3732 13.0614 13.0614 13.7832 13.7832 15.1383 15.1383 15.6335 15.6335 16.6248 16.6248 18.0570 18.0570 21.1140 21.1140 k = 0.4268 0.2464 0.1743 ( 3486 PWs) bands (ev): -2.2286 -2.2286 -0.7833 -0.7833 2.1596 2.1596 3.9775 3.9775 7.1779 7.1779 7.7371 7.7371 7.7572 7.7572 8.5840 8.5840 9.8797 9.8797 12.1694 12.1694 13.2148 13.2148 13.9324 13.9324 15.2764 15.2764 15.5089 15.5089 16.4575 16.4575 18.1870 18.1870 21.3338 21.3338 k = 0.4390 0.2535 0.1792 ( 3486 PWs) bands (ev): -2.1366 -2.1366 -0.8960 -0.8960 2.1561 2.1561 3.9490 3.9490 7.1820 7.1820 7.7281 7.7281 7.7373 7.7373 8.5576 8.5576 10.0516 10.0516 11.9660 11.9660 13.3658 13.3658 14.0770 14.0770 15.2685 15.2685 15.5153 15.5153 16.2972 16.2972 18.2966 18.2966 21.5544 21.5544 k = 0.4512 0.2605 0.1842 ( 3474 PWs) bands (ev): -2.0460 -2.0460 -1.0037 -1.0037 2.1534 2.1534 3.9256 3.9256 7.1863 7.1863 7.7034 7.7034 7.7380 7.7380 8.5354 8.5354 10.2273 10.2273 11.7640 11.7640 13.5117 13.5117 14.2139 14.2139 15.1439 15.1439 15.6235 15.6235 16.1475 16.1475 18.3836 18.3836 21.7744 21.7744 k = 0.4634 0.2676 0.1892 ( 3465 PWs) bands (ev): -1.9595 -1.9595 -1.1036 -1.1036 2.1514 2.1514 3.9073 3.9073 7.1904 7.1904 7.6833 7.6833 7.7387 7.7387 8.5178 8.5178 10.4065 10.4065 11.5641 11.5641 13.6478 13.6478 14.3376 14.3376 15.0120 15.0120 15.7253 15.7253 16.0135 16.0135 18.4478 18.4478 21.9910 21.9910 k = 0.4756 0.2746 0.1942 ( 3465 PWs) bands (ev): -1.8823 -1.8823 -1.1905 -1.1905 2.1501 2.1501 3.8942 3.8942 7.1937 7.1937 7.6686 7.6686 7.7395 7.7395 8.5050 8.5050 10.5883 10.5883 11.3673 11.3673 13.7658 13.7658 14.4400 14.4400 14.8948 14.8948 15.8036 15.8036 15.9038 15.9038 18.4909 18.4909 22.1970 22.1970 k = 0.4878 0.2816 0.1991 ( 3456 PWs) bands (ev): -1.8247 -1.8247 -1.2539 -1.2539 2.1493 2.1493 3.8863 3.8863 7.1959 7.1959 7.6595 7.6595 7.7400 7.7400 8.4973 8.4973 10.7699 10.7699 11.1767 11.1767 13.8508 13.8508 14.5098 14.5098 14.8097 14.8097 15.8296 15.8296 15.8526 15.8526 18.5152 18.5152 22.3716 22.3716 k = 0.5000 0.2887 0.2041 ( 3444 PWs) bands (ev): -1.8024 -1.8024 -1.2781 -1.2781 2.1491 2.1491 3.8837 3.8837 7.1967 7.1967 7.6564 7.6564 7.7401 7.7401 8.4947 8.4947 10.9044 10.9044 11.0392 11.0392 13.8828 13.8828 14.5348 14.5348 14.7776 14.7776 15.8030 15.8030 15.8692 15.8692 18.5231 18.5231 22.4510 22.4510 k = 0.5000 0.2887 0.2041 ( 3444 PWs) bands (ev): -1.8024 -1.8024 -1.2781 -1.2781 2.1491 2.1491 3.8837 3.8837 7.1967 7.1967 7.6564 7.6564 7.7401 7.7401 8.4947 8.4947 10.9044 10.9044 11.0392 11.0392 13.8828 13.8828 14.5348 14.5348 14.7776 14.7776 15.8030 15.8030 15.8692 15.8692 18.5231 18.5231 22.4510 22.4510 k = 0.5043 0.2762 0.2112 ( 3451 PWs) bands (ev): -1.8010 -1.8010 -1.2769 -1.2769 2.1452 2.1452 3.8783 3.8783 7.1906 7.1906 7.5819 7.5819 7.8234 7.8234 8.5093 8.5093 10.8997 10.8997 11.0337 11.0337 13.8796 13.8796 14.4956 14.4956 14.8235 14.8235 15.8134 15.8134 15.8678 15.8678 18.5208 18.5208 22.4390 22.4390 k = 0.5086 0.2638 0.2182 ( 3467 PWs) bands (ev): -1.7968 -1.7968 -1.2731 -1.2731 2.1338 2.1338 3.8621 3.8621 7.1732 7.1732 7.4862 7.4862 7.9455 7.9455 8.5521 8.5521 10.8854 10.8854 11.0173 11.0173 13.8703 13.8703 14.4188 14.4188 14.9203 14.9203 15.8425 15.8425 15.8652 15.8652 18.5140 18.5140 22.4032 22.4032 k = 0.5129 0.2513 0.2252 ( 3469 PWs) bands (ev): -1.7898 -1.7898 -1.2668 -1.2668 2.1148 2.1148 3.8355 3.8355 7.1461 7.1461 7.3991 7.3991 8.0770 8.0770 8.6207 8.6207 10.8617 10.8617 10.9905 10.9905 13.8553 13.8553 14.3377 14.3377 15.0347 15.0347 15.8518 15.8518 15.8988 15.8988 18.5027 18.5027 22.3498 22.3498 k = 0.5172 0.2389 0.2323 ( 3471 PWs) bands (ev): -1.7800 -1.7800 -1.2581 -1.2581 2.0884 2.0884 3.7988 3.7988 7.1090 7.1090 7.3265 7.3265 8.2145 8.2145 8.7123 8.7123 10.8281 10.8281 10.9542 10.9542 13.8349 13.8349 14.2624 14.2624 15.1570 15.1570 15.8414 15.8414 15.9669 15.9669 18.4871 18.4871 22.2868 22.2868 k = 0.5216 0.2265 0.2393 ( 3474 PWs) bands (ev): -1.7674 -1.7674 -1.2469 -1.2469 2.0549 2.0549 3.7526 3.7526 7.0591 7.0591 7.2750 7.2750 8.3558 8.3558 8.8243 8.8243 10.7835 10.7835 10.9102 10.9102 13.8082 13.8082 14.1981 14.1981 15.2834 15.2834 15.8271 15.8271 16.0519 16.0519 18.4676 18.4676 22.2201 22.2201 k = 0.5259 0.2140 0.2464 ( 3480 PWs) bands (ev): -1.7520 -1.7520 -1.2332 -1.2332 2.0144 2.0144 3.6978 3.6978 6.9957 6.9957 7.2482 7.2482 8.4989 8.4989 8.9549 8.9549 10.7264 10.7264 10.8616 10.8616 13.7734 13.7734 14.1491 14.1491 15.4118 15.4118 15.8097 15.8097 16.1508 16.1508 18.4443 18.4443 22.1523 22.1523 k = 0.5302 0.2016 0.2534 ( 3476 PWs) bands (ev): -1.7338 -1.7338 -1.2172 -1.2172 1.9672 1.9672 3.6352 3.6352 6.9228 6.9228 7.2439 7.2439 8.6423 8.6423 9.1021 9.1021 10.6554 10.6554 10.8113 10.8113 13.7286 13.7286 14.1185 14.1185 15.5406 15.5406 15.7894 15.7894 16.2616 16.2616 18.4179 18.4179 22.0835 22.0835 k = 0.5345 0.1891 0.2604 ( 3478 PWs) bands (ev): -1.7128 -1.7128 -1.1987 -1.1987 1.9134 1.9134 3.5662 3.5662 6.8453 6.8453 7.2584 7.2584 8.7851 8.7851 9.2642 9.2642 10.5703 10.5703 10.7609 10.7609 13.6739 13.6739 14.1069 14.1069 15.6680 15.6680 15.7667 15.7667 16.3816 16.3816 18.3890 18.3890 22.0130 22.0130 k = 0.5388 0.1767 0.2675 ( 3474 PWs) bands (ev): -1.6891 -1.6891 -1.1779 -1.1779 1.8535 1.8535 3.4919 3.4919 6.7663 6.7663 7.2889 7.2889 8.9273 8.9273 9.4388 9.4388 10.4728 10.4728 10.7110 10.7110 13.6114 13.6114 14.1122 14.1122 15.7374 15.7374 15.7977 15.7977 16.5086 16.5086 18.3585 18.3585 21.9407 21.9407 k = 0.5431 0.1642 0.2745 ( 3474 PWs) bands (ev): -1.6626 -1.6626 -1.1549 -1.1549 1.7875 1.7875 3.4139 3.4139 6.6874 6.6874 7.3338 7.3338 9.0690 9.0690 9.6236 9.6236 10.3651 10.3651 10.6616 10.6616 13.5441 13.5441 14.1312 14.1312 15.7103 15.7103 15.9204 15.9204 16.6399 16.6399 18.3273 18.3273 21.8676 21.8676 k = 0.5474 0.1518 0.2816 ( 3470 PWs) bands (ev): -1.6334 -1.6334 -1.1296 -1.1296 1.7158 1.7158 3.3333 3.3333 6.6095 6.6095 7.3918 7.3918 9.2106 9.2106 9.8149 9.8149 10.2505 10.2505 10.6128 10.6128 13.4740 13.4740 14.1609 14.1609 15.6795 15.6795 16.0411 16.0411 16.7730 16.7730 18.2966 18.2966 21.7944 21.7944 k = 0.5517 0.1394 0.2886 ( 3474 PWs) bands (ev): -1.6014 -1.6014 -1.1022 -1.1022 1.6385 1.6385 3.2516 3.2516 6.5332 6.5332 7.4618 7.4618 9.3525 9.3525 9.9952 9.9952 10.1461 10.1461 10.5649 10.5649 13.4030 13.4030 14.1990 14.1990 15.6464 15.6464 16.1581 16.1581 16.9052 16.9052 18.2678 18.2678 21.7219 21.7219 k = 0.5560 0.1269 0.2956 ( 3474 PWs) bands (ev): -1.5668 -1.5668 -1.0727 -1.0727 1.5561 1.5561 3.1700 3.1700 6.4589 6.4589 7.5429 7.5429 9.4948 9.4948 9.9712 9.9712 10.2440 10.2440 10.5192 10.5192 13.3320 13.3320 14.2434 14.2434 15.6114 15.6114 16.2701 16.2701 17.0339 17.0339 18.2423 18.2423 21.6503 21.6503 k = 0.5603 0.1145 0.3027 ( 3477 PWs) bands (ev): -1.5294 -1.5294 -1.0413 -1.0413 1.4688 1.4688 3.0894 3.0894 6.3867 6.3867 7.6342 7.6342 9.6372 9.6372 9.8434 9.8434 10.4229 10.4229 10.4974 10.4974 13.2619 13.2619 14.2923 14.2923 15.5746 15.5746 16.3759 16.3759 17.1568 17.1568 18.2214 18.2214 21.5800 21.5800 k = 0.5647 0.1020 0.3097 ( 3475 PWs) bands (ev): -1.4894 -1.4894 -1.0082 -1.0082 1.3770 1.3770 3.0108 3.0108 6.3169 6.3169 7.7349 7.7349 9.7004 9.7004 9.7858 9.7858 10.4168 10.4168 10.6704 10.6704 13.1934 13.1934 14.3443 14.3443 15.5364 15.5364 16.4739 16.4739 17.2719 17.2719 18.2060 18.2060 21.5108 21.5108 k = 0.5690 0.0896 0.3167 ( 3479 PWs) bands (ev): -1.4468 -1.4468 -0.9734 -0.9734 1.2812 1.2812 2.9350 2.9350 6.2495 6.2495 7.8441 7.8441 9.5613 9.5613 9.9260 9.9260 10.3768 10.3768 10.8824 10.8824 13.1268 13.1268 14.3980 14.3980 15.4972 15.4972 16.5620 16.5620 17.3783 17.3783 18.1964 18.1964 21.4428 21.4428 k = 0.5733 0.0771 0.3238 ( 3474 PWs) bands (ev): -1.4015 -1.4015 -0.9373 -0.9373 1.1820 1.1820 2.8626 2.8626 6.1847 6.1847 7.9612 7.9612 9.4174 9.4174 10.0657 10.0657 10.3402 10.3402 11.0966 11.0966 13.0627 13.0627 14.4521 14.4521 15.4575 15.4575 16.6383 16.6383 17.4762 17.4762 18.1914 18.1914 21.3758 21.3758 k = 0.5776 0.0647 0.3308 ( 3468 PWs) bands (ev): -1.3536 -1.3536 -0.9001 -0.9001 1.0800 1.0800 2.7940 2.7940 6.1226 6.1226 8.0855 8.0855 9.2717 9.2717 10.1859 10.1859 10.3250 10.3250 11.3099 11.3099 13.0016 13.0016 14.5055 14.5055 15.4179 15.4179 16.7007 16.7007 17.5668 17.5668 18.1887 18.1887 21.3097 21.3097 k = 0.5819 0.0523 0.3379 ( 3466 PWs) bands (ev): -1.3032 -1.3032 -0.8622 -0.8622 0.9761 0.9761 2.7296 2.7296 6.0632 6.0632 8.2163 8.2163 9.1252 9.1252 10.2163 10.2163 10.4015 10.4015 11.5201 11.5201 12.9441 12.9441 14.5569 14.5569 15.3791 15.3791 16.7479 16.7479 17.6521 17.6521 18.1847 18.1847 21.2440 21.2440 k = 0.5862 0.0398 0.3449 ( 3460 PWs) bands (ev): -1.2503 -1.2503 -0.8241 -0.8241 0.8710 0.8710 2.6695 2.6695 6.0067 6.0067 8.3530 8.3530 8.9785 8.9785 10.1916 10.1916 10.5350 10.5350 11.7250 11.7250 12.8911 12.8911 14.6055 14.6055 15.3420 15.3420 16.7792 16.7792 17.7339 17.7339 18.1756 18.1756 21.1783 21.1783 k = 0.5905 0.0274 0.3519 ( 3468 PWs) bands (ev): -1.1949 -1.1949 -0.7865 -0.7865 0.7660 0.7660 2.6139 2.6139 5.9529 5.9529 8.4950 8.4950 8.8321 8.8321 10.1604 10.1604 10.6766 10.6766 11.9217 11.9217 12.8439 12.8439 14.6502 14.6502 15.3078 15.3078 16.7949 16.7949 17.8131 17.8131 18.1582 18.1582 21.1121 21.1121 k = 0.5948 0.0149 0.3590 ( 3473 PWs) bands (ev): -1.1372 -1.1372 -0.7503 -0.7503 0.6623 0.6623 2.5630 2.5630 5.9020 5.9020 8.6410 8.6410 8.6870 8.6870 10.1297 10.1297 10.8186 10.8186 12.1063 12.1063 12.8047 12.8047 14.6900 14.6900 15.2779 15.2779 16.7960 16.7960 17.8890 17.8890 18.1309 18.1309 21.0445 21.0445 k = 0.5991 0.0025 0.3660 ( 3473 PWs) bands (ev): -1.0771 -1.0771 -0.7168 -0.7168 0.5617 0.5617 2.5168 2.5168 5.8541 5.8541 8.5415 8.5415 8.7921 8.7921 10.1017 10.1017 10.9585 10.9585 12.2731 12.2731 12.7778 12.7778 14.7239 14.7239 15.2542 15.2542 16.7837 16.7837 17.9589 17.9589 18.0947 18.0947 20.9746 20.9746 k = 0.6034-0.0100 0.3731 ( 3476 PWs) bands (ev): -1.0149 -1.0149 -0.6877 -0.6877 0.4662 0.4662 2.4752 2.4752 5.8090 5.8090 8.3983 8.3983 8.9450 8.9450 10.0775 10.0775 11.0941 11.0941 12.4117 12.4117 12.7719 12.7719 14.7505 14.7505 15.2387 15.2387 16.7592 16.7592 18.0071 18.0071 18.0645 18.0645 20.9014 20.9014 k = 0.6078-0.0224 0.3801 ( 3472 PWs) bands (ev): -0.9507 -0.9507 -0.6654 -0.6654 0.3789 0.3789 2.4384 2.4384 5.7670 5.7670 8.2568 8.2568 9.0989 9.0989 10.0589 10.0589 11.2232 11.2232 12.5069 12.5069 12.8010 12.8010 14.7681 14.7681 15.2337 15.2337 16.7237 16.7237 17.9777 17.9777 18.0958 18.0958 20.8236 20.8236 k = 0.6121-0.0348 0.3871 ( 3468 PWs) bands (ev): -0.8850 -0.8850 -0.6528 -0.6528 0.3030 0.3030 2.4064 2.4064 5.7280 5.7280 8.1172 8.1172 9.2510 9.2510 10.0485 10.0485 11.3427 11.3427 12.5576 12.5576 12.8660 12.8660 14.7750 14.7750 15.2413 15.2413 16.6784 16.6784 17.9223 17.9223 18.1374 18.1374 20.7403 20.7403 k = 0.6164-0.0473 0.3942 ( 3470 PWs) bands (ev): -0.8192 -0.8192 -0.6523 -0.6523 0.2427 0.2427 2.3792 2.3792 5.6920 5.6920 7.9799 7.9799 9.3960 9.3960 10.0513 10.0513 11.4488 11.4488 12.5890 12.5890 12.9426 12.9426 14.7696 14.7696 15.2614 15.2614 16.6249 16.6249 17.8645 17.8645 18.1666 18.1666 20.6505 20.6505 k = 0.6207-0.0597 0.4012 ( 3466 PWs) bands (ev): -0.7603 -0.7603 -0.6603 -0.6603 0.2014 0.2014 2.3569 2.3569 5.6590 5.6590 7.8450 7.8450 9.5248 9.5248 10.0764 10.0764 11.5377 11.5377 12.6235 12.6235 13.0106 13.0106 14.7515 14.7515 15.2915 15.2915 16.5659 16.5659 17.8096 17.8096 18.1792 18.1792 20.5536 20.5536 k = 0.6250-0.0722 0.4082 ( 3480 PWs) bands (ev): -0.7465 -0.7465 -0.6401 -0.6401 0.1805 0.1805 2.3394 2.3394 5.6290 5.6290 7.7128 7.7128 9.6240 9.6240 10.1367 10.1367 11.6062 11.6062 12.6712 12.6712 13.0627 13.0627 14.7204 14.7204 15.3257 15.3257 16.5053 16.5053 17.7610 17.7610 18.1732 18.1732 20.4491 20.4491 k = 0.6250-0.0722 0.4082 ( 3480 PWs) bands (ev): -0.7465 -0.7465 -0.6401 -0.6401 0.1805 0.1805 2.3394 2.3394 5.6290 5.6290 7.7128 7.7128 9.6240 9.6240 10.1367 10.1367 11.6062 11.6062 12.6712 12.6712 13.0627 13.0627 14.7204 14.7204 15.3257 15.3257 16.5053 16.5053 17.7610 17.7610 18.1732 18.1732 20.4491 20.4491 k = 0.6176-0.0679 0.4203 ( 3466 PWs) bands (ev): -0.7453 -0.7453 -0.6388 -0.6388 0.1800 0.1800 2.3317 2.3317 5.6413 5.6413 7.7142 7.7142 9.6100 9.6100 10.1244 10.1244 11.6195 11.6195 12.6824 12.6824 13.0660 13.0660 14.7169 14.7169 15.3262 15.3262 16.5009 16.5009 17.7561 17.7561 18.1648 18.1648 20.4557 20.4557 k = 0.6103-0.0637 0.4323 ( 3468 PWs) bands (ev): -0.7417 -0.7417 -0.6350 -0.6350 0.1783 0.1783 2.3091 2.3091 5.6777 5.6777 7.7184 7.7184 9.5693 9.5693 10.0880 10.0880 11.6582 11.6582 12.7145 12.7145 13.0762 13.0762 14.7062 14.7062 15.3276 15.3276 16.4879 16.4879 17.7417 17.7417 18.1399 18.1399 20.4754 20.4754 k = 0.6029-0.0594 0.4443 ( 3467 PWs) bands (ev): -0.7358 -0.7358 -0.6288 -0.6288 0.1753 0.1753 2.2729 2.2729 5.7371 5.7371 7.7255 7.7255 9.5052 9.5052 10.0297 10.0297 11.7193 11.7193 12.7631 12.7631 13.0952 13.0952 14.6888 14.6888 15.3299 15.3299 16.4668 16.4668 17.7184 17.7184 18.0997 18.0997 20.5075 20.5075 k = 0.5956-0.0552 0.4563 ( 3465 PWs) bands (ev): -0.7275 -0.7275 -0.6201 -0.6201 0.1708 0.1708 2.2250 2.2250 5.8176 5.8176 7.7354 7.7354 9.4220 9.4220 9.9522 9.9522 11.7985 11.7985 12.8208 12.8208 13.1267 13.1267 14.6649 14.6649 15.3335 15.3335 16.4382 16.4382 17.6871 17.6871 18.0457 18.0457 20.5515 20.5515 k = 0.5882-0.0509 0.4683 ( 3471 PWs) bands (ev): -0.7169 -0.7169 -0.6089 -0.6089 0.1643 0.1643 2.1679 2.1679 5.9173 5.9173 7.7481 7.7481 9.3238 9.3238 9.8587 9.8587 11.8914 11.8914 12.8783 12.8783 13.1758 13.1758 14.6351 14.6351 15.3384 15.3384 16.4029 16.4029 17.6490 17.6490 17.9799 17.9799 20.6062 20.6062 k = 0.5809-0.0467 0.4803 ( 3459 PWs) bands (ev): -0.7039 -0.7039 -0.5953 -0.5953 0.1554 0.1554 2.1042 2.1042 6.0339 6.0339 7.7638 7.7638 9.2145 9.2145 9.7525 9.7525 11.9937 11.9937 12.9277 12.9277 13.2463 13.2463 14.6002 14.6002 15.3449 15.3449 16.3621 16.3621 17.6055 17.6055 17.9045 17.9045 20.6707 20.6707 k = 0.5735-0.0425 0.4923 ( 3454 PWs) bands (ev): -0.6886 -0.6886 -0.5793 -0.5793 0.1435 0.1435 2.0366 2.0366 6.1653 6.1653 7.7826 7.7826 9.0971 9.0971 9.6364 9.6364 12.1016 12.1016 12.9667 12.9667 13.3363 13.3363 14.5609 14.5609 15.3536 15.3536 16.3170 16.3170 17.5580 17.5580 17.8219 17.8219 20.7436 20.7436 k = 0.5662-0.0382 0.5043 ( 3459 PWs) bands (ev): -0.6710 -0.6710 -0.5611 -0.5611 0.1280 0.1280 1.9677 1.9677 6.3094 6.3094 7.8045 7.8045 8.9740 8.9740 9.5129 9.5129 12.2116 12.2116 12.9975 12.9975 13.4393 13.4393 14.5183 14.5183 15.3648 15.3648 16.2687 16.2687 17.5080 17.5080 17.7343 17.7343 20.8240 20.8240 k = 0.5588-0.0340 0.5163 ( 3457 PWs) bands (ev): -0.6512 -0.6512 -0.5406 -0.5406 0.1080 0.1080 1.8999 1.8999 6.4643 6.4643 7.8297 7.8297 8.8470 8.8470 9.3839 9.3839 12.3207 12.3207 13.0234 13.0234 13.5484 13.5484 14.4738 14.4738 15.3795 15.3795 16.2183 16.2183 17.4569 17.4569 17.6441 17.6441 20.9104 20.9104 k = 0.5515-0.0297 0.5283 ( 3455 PWs) bands (ev): -0.6291 -0.6291 -0.5181 -0.5181 0.0829 0.0829 1.8355 1.8355 6.6283 6.6283 7.8586 7.8586 8.7175 8.7175 9.2512 9.2512 12.4259 12.4259 13.0463 13.0463 13.6571 13.6571 14.4289 14.4289 15.3984 15.3984 16.1670 16.1670 17.4061 17.4061 17.5539 17.5539 21.0015 21.0015 k = 0.5441-0.0255 0.5403 ( 3459 PWs) bands (ev): -0.6048 -0.6048 -0.4937 -0.4937 0.0521 0.0521 1.7765 1.7765 6.7996 6.7996 7.8916 7.8916 8.5867 8.5867 9.1159 9.1159 12.5244 12.5244 13.0674 13.0674 13.7600 13.7600 14.3857 14.3857 15.4226 15.4226 16.1155 16.1155 17.3570 17.3570 17.4664 17.4664 21.0960 21.0960 k = 0.5368-0.0212 0.5523 ( 3459 PWs) bands (ev): -0.5783 -0.5783 -0.4680 -0.4680 0.0154 0.0154 1.7247 1.7247 6.9764 6.9764 7.9296 7.9296 8.4553 8.4553 8.9791 8.9791 12.6134 12.6134 13.0869 13.0869 13.8517 13.8517 14.3467 14.3467 15.4532 15.4532 16.0644 16.0644 17.3103 17.3103 17.3851 17.3851 21.1922 21.1922 k = 0.5294-0.0170 0.5643 ( 3452 PWs) bands (ev): -0.5498 -0.5498 -0.4417 -0.4417 -0.0270 -0.0270 1.6813 1.6813 7.1563 7.1563 7.9737 7.9737 8.3241 8.3241 8.8417 8.8417 12.6899 12.6899 13.1049 13.1049 13.9267 13.9267 14.3153 14.3153 15.4909 15.4909 16.0137 16.0137 17.2662 17.2662 17.3142 17.3142 21.2881 21.2881 k = 0.5221-0.0127 0.5764 ( 3454 PWs) bands (ev): -0.5192 -0.5192 -0.4166 -0.4166 -0.0735 -0.0735 1.6473 1.6473 7.3362 7.3362 8.0265 8.0265 8.1938 8.1938 8.7042 8.7042 12.7516 12.7516 13.1209 13.1209 13.9804 13.9804 14.2948 14.2948 15.5357 15.5357 15.9634 15.9634 17.2241 17.2241 17.2593 17.2593 21.3812 21.3812 k = 0.5147-0.0085 0.5884 ( 3452 PWs) bands (ev): -0.4867 -0.4867 -0.3964 -0.3964 -0.1201 -0.1201 1.6231 1.6231 7.5110 7.5110 8.0640 8.0640 8.0930 8.0930 8.5675 8.5675 12.7963 12.7963 13.1342 13.1342 14.0114 14.0114 14.2864 14.2864 15.5854 15.5854 15.9138 15.9138 17.1869 17.1869 17.2224 17.2224 21.4672 21.4672 k = 0.5074-0.0042 0.6004 ( 3448 PWs) bands (ev): -0.4529 -0.4529 -0.3895 -0.3895 -0.1576 -0.1576 1.6088 1.6088 7.6725 7.6725 7.9368 7.9368 8.1788 8.1788 8.4321 8.4321 12.8230 12.8230 13.1433 13.1433 14.0241 14.0241 14.2861 14.2861 15.6331 15.6331 15.8690 15.8690 17.1630 17.1630 17.1995 17.1995 21.5377 21.5377 k = 0.5000-0.0000 0.6124 ( 3448 PWs) bands (ev): -0.4265 -0.4265 -0.4006 -0.4006 -0.1720 -0.1720 1.6042 1.6042 7.8065 7.8065 7.8156 7.8156 8.2796 8.2796 8.3132 8.3132 12.8318 12.8318 13.1467 13.1467 14.0268 14.0268 14.2872 14.2872 15.6572 15.6572 15.8467 15.8467 17.1559 17.1559 17.1906 17.1906 21.5695 21.5695 k = 0.5000-0.0000 0.6124 ( 3448 PWs) bands (ev): -0.4265 -0.4265 -0.4006 -0.4006 -0.1720 -0.1720 1.6042 1.6042 7.8065 7.8065 7.8156 7.8156 8.2796 8.2796 8.3132 8.3132 12.8318 12.8318 13.1467 13.1467 14.0268 14.0268 14.2872 14.2872 15.6572 15.6572 15.8467 15.8467 17.1559 17.1559 17.1906 17.1906 21.5695 21.5695 k = 0.5000 0.0087 0.6000 ( 3448 PWs) bands (ev): -0.4455 -0.4455 -0.4116 -0.4116 -0.1437 -0.1437 1.6101 1.6101 7.7916 7.7916 7.8004 7.8004 8.2984 8.2984 8.3302 8.3302 12.8158 12.8158 13.1365 13.1365 14.0261 14.0261 14.2834 14.2834 15.6123 15.6123 15.8917 15.8917 17.1639 17.1639 17.2082 17.2082 21.5659 21.5659 k = 0.5000 0.0175 0.5876 ( 3454 PWs) bands (ev): -0.5009 -0.5009 -0.4254 -0.4254 -0.0794 -0.0794 1.6277 1.6277 7.7515 7.7515 7.7609 7.7609 8.3489 8.3489 8.3762 8.3762 12.7688 12.7688 13.1058 13.1058 14.0237 14.0237 14.2721 14.2721 15.5302 15.5302 15.9749 15.9749 17.1873 17.1873 17.2594 17.2594 21.5552 21.5552 k = 0.5000 0.0262 0.5753 ( 3450 PWs) bands (ev): -0.5697 -0.5697 -0.4430 -0.4430 -0.0008 -0.0008 1.6565 1.6565 7.6960 7.6960 7.7074 7.7074 8.4198 8.4198 8.4422 8.4422 12.6932 12.6932 13.0545 13.0545 14.0182 14.0182 14.2541 14.2541 15.4484 15.4484 16.0620 16.0620 17.2251 17.2251 17.3392 17.3392 21.5383 21.5383 k = 0.5000 0.0350 0.5629 ( 3452 PWs) bands (ev): -0.6420 -0.6420 -0.4658 -0.4658 0.0842 0.0842 1.6960 1.6960 7.6333 7.6333 7.6469 7.6469 8.5034 8.5034 8.5209 8.5209 12.5925 12.5925 12.9823 12.9823 14.0078 14.0078 14.2308 14.2308 15.3775 15.3775 16.1454 16.1454 17.2756 17.2756 17.4404 17.4404 21.5164 21.5164 k = 0.5000 0.0437 0.5505 ( 3450 PWs) bands (ev): -0.7147 -0.7147 -0.4936 -0.4936 0.1729 0.1729 1.7453 1.7453 7.5682 7.5682 7.5836 7.5836 8.5949 8.5949 8.6081 8.6081 12.4706 12.4706 12.8892 12.8892 13.9912 13.9912 14.2044 14.2044 15.3221 15.3221 16.2234 16.2234 17.3364 17.3364 17.5548 17.5548 21.4917 21.4917 k = 0.5000 0.0525 0.5381 ( 3458 PWs) bands (ev): -0.7865 -0.7865 -0.5255 -0.5255 0.2640 0.2640 1.8035 1.8035 7.5031 7.5031 7.5198 7.5198 8.6919 8.6919 8.7012 8.7012 12.3310 12.3310 12.7760 12.7760 13.9679 13.9679 14.1769 14.1769 15.2835 15.2835 16.2955 16.2955 17.4040 17.4040 17.6741 17.6741 21.4673 21.4673 k = 0.5000 0.0612 0.5258 ( 3462 PWs) bands (ev): -0.8568 -0.8568 -0.5609 -0.5609 0.3567 0.3567 1.8697 1.8697 7.4395 7.4395 7.4571 7.4571 8.7925 8.7925 8.7991 8.7991 12.1773 12.1773 12.6438 12.6438 13.9387 13.9387 14.1500 14.1500 15.2612 15.2612 16.3616 16.3616 17.4746 17.4746 17.7904 17.7904 21.4463 21.4463 k = 0.5000 0.0700 0.5134 ( 3466 PWs) bands (ev): -0.9253 -0.9253 -0.5988 -0.5988 0.4508 0.4508 1.9431 1.9431 7.3783 7.3783 7.3963 7.3963 8.8952 8.8952 8.9014 8.9014 12.0122 12.0122 12.4946 12.4946 13.9057 13.9057 14.1243 14.1243 15.2532 15.2532 16.4215 16.4215 17.5440 17.5440 17.8966 17.8966 21.4320 21.4320 k = 0.5000 0.0787 0.5010 ( 3470 PWs) bands (ev): -0.9917 -0.9917 -0.6387 -0.6387 0.5457 0.5457 2.0227 2.0227 7.3201 7.3201 7.3381 7.3381 8.9991 8.9991 9.0077 9.0077 11.8382 11.8382 12.3308 12.3308 13.8709 13.8709 14.0997 14.0997 15.2572 15.2572 16.4749 16.4749 17.6075 17.6075 17.9866 17.9866 21.4271 21.4271 k = 0.5000 0.0875 0.4887 ( 3468 PWs) bands (ev): -1.0558 -1.0558 -0.6799 -0.6799 0.6412 0.6412 2.1077 2.1077 7.2652 7.2652 7.2830 7.2830 9.1044 9.1044 9.1166 9.1166 11.6574 11.6574 12.1548 12.1548 13.8365 13.8365 14.0760 14.0760 15.2708 15.2708 16.5210 16.5210 17.6610 17.6610 18.0560 18.0560 21.4334 21.4334 k = 0.5000 0.0962 0.4763 ( 3478 PWs) bands (ev): -1.1177 -1.1177 -0.7217 -0.7217 0.7370 0.7370 2.1973 2.1973 7.2139 7.2139 7.2315 7.2315 9.2110 9.2110 9.2274 9.2274 11.4715 11.4715 11.9693 11.9693 13.8037 13.8037 14.0533 14.0533 15.2919 15.2919 16.5586 16.5586 17.7003 17.7003 18.1030 18.1030 21.4511 21.4511 k = 0.5000 0.1050 0.4639 ( 3470 PWs) bands (ev): -1.1771 -1.1771 -0.7637 -0.7637 0.8328 0.8328 2.2909 2.2909 7.1664 7.1664 7.1841 7.1841 9.3186 9.3186 9.3394 9.3394 11.2819 11.2819 11.7765 11.7765 13.7736 13.7736 14.0315 14.0315 15.3188 15.3188 16.5864 16.5864 17.7213 17.7213 18.1289 18.1289 21.4785 21.4785 k = 0.5000 0.1137 0.4515 ( 3464 PWs) bands (ev): -1.2341 -1.2341 -0.8055 -0.8055 0.9282 0.9282 2.3878 2.3878 7.1228 7.1228 7.1411 7.1411 9.4268 9.4268 9.4523 9.4523 11.0900 11.0900 11.5785 11.5785 13.7467 13.7467 14.0110 14.0110 15.3498 15.3498 16.6025 16.6025 17.7201 17.7201 18.1388 18.1388 21.5127 21.5127 k = 0.5000 0.1225 0.4392 ( 3466 PWs) bands (ev): -1.2886 -1.2886 -0.8467 -0.8467 1.0230 1.0230 2.4873 2.4873 7.0832 7.0832 7.1031 7.1031 9.5352 9.5352 9.5655 9.5655 10.8968 10.8968 11.3770 11.3770 13.7233 13.7233 13.9920 13.9920 15.3839 15.3839 16.6051 16.6051 17.6934 17.6934 18.1400 18.1400 21.5500 21.5500 k = 0.5000 0.1312 0.4268 ( 3468 PWs) bands (ev): -1.3405 -1.3405 -0.8870 -0.8870 1.1167 1.1167 2.5886 2.5886 7.0479 7.0479 7.0703 7.0703 9.6432 9.6432 9.6786 9.6786 10.7031 10.7031 11.1737 11.1737 13.7039 13.7039 13.9749 13.9749 15.4201 15.4201 16.5925 16.5925 17.6398 17.6398 18.1401 18.1401 21.5879 21.5879 k = 0.5000 0.1400 0.4144 ( 3456 PWs) bands (ev): -1.3897 -1.3897 -0.9261 -0.9261 1.2091 1.2091 2.6913 2.6913 7.0170 7.0170 7.0431 7.0431 9.7501 9.7501 9.7909 9.7909 10.5101 10.5101 10.9700 10.9700 13.6885 13.6885 13.9602 13.9602 15.4574 15.4574 16.5637 16.5637 17.5609 17.5609 18.1441 18.1441 21.6253 21.6253 k = 0.5000 0.1487 0.4021 ( 3456 PWs) bands (ev): -1.4363 -1.4363 -0.9638 -0.9638 1.2997 1.2997 2.7946 2.7946 6.9908 6.9908 7.0216 7.0216 9.8551 9.8551 9.9012 9.9012 10.3192 10.3192 10.7675 10.7675 13.6773 13.6773 13.9484 13.9484 15.4953 15.4953 16.5179 16.5179 17.4608 17.4608 18.1543 18.1543 21.6621 21.6621 k = 0.5000 0.1575 0.3897 ( 3462 PWs) bands (ev): -1.4802 -1.4802 -0.9998 -0.9998 1.3882 1.3882 2.8978 2.8978 6.9698 6.9698 7.0062 7.0062 9.9548 9.9548 10.0028 10.0028 10.1387 10.1387 10.5683 10.5683 13.6706 13.6706 13.9400 13.9400 15.5332 15.5332 16.4557 16.4557 17.3445 17.3445 18.1709 18.1709 21.6990 21.6990 k = 0.5000 0.1662 0.3773 ( 3468 PWs) bands (ev): -1.5214 -1.5214 -1.0342 -1.0342 1.4740 1.4740 3.0002 3.0002 6.9542 6.9542 6.9970 6.9970 9.9203 9.9203 10.0570 10.0570 10.1302 10.1302 10.3787 10.3787 13.6683 13.6683 13.9355 13.9355 15.5705 15.5705 16.3781 16.3781 17.2167 17.2167 18.1934 18.1934 21.7366 21.7366 k = 0.5000 0.1750 0.3649 ( 3466 PWs) bands (ev): -1.5598 -1.5598 -1.0666 -1.0666 1.5567 1.5567 3.1010 3.1010 6.9443 6.9443 6.9943 6.9943 9.7405 9.7405 10.0912 10.0912 10.2120 10.2120 10.2645 10.2645 13.6706 13.6706 13.9355 13.9355 15.6068 15.6068 16.2867 16.2867 17.0814 17.0814 18.2207 18.2207 21.7758 21.7758 k = 0.5000 0.1837 0.3526 ( 3466 PWs) bands (ev): -1.5955 -1.5955 -1.0969 -1.0969 1.6360 1.6360 3.1995 3.1995 6.9406 6.9406 6.9983 6.9983 9.5576 9.5576 9.9488 9.9488 10.2809 10.2809 10.3429 10.3429 13.6774 13.6774 13.9407 13.9407 15.6418 15.6418 16.1836 16.1836 16.9421 16.9421 18.2514 18.2514 21.8171 21.8171 k = 0.5000 0.1925 0.3402 ( 3466 PWs) bands (ev): -1.6284 -1.6284 -1.1252 -1.1252 1.7112 1.7112 3.2948 3.2948 6.9431 6.9431 7.0093 7.0093 9.3770 9.3770 9.7697 9.7697 10.3667 10.3667 10.4390 10.4390 13.6884 13.6884 13.9519 13.9519 15.6750 15.6750 16.0708 16.0708 16.8014 16.8014 18.2844 18.2844 21.8611 21.8611 k = 0.5000 0.2012 0.3278 ( 3466 PWs) bands (ev): -1.6585 -1.6585 -1.1512 -1.1512 1.7820 1.7820 3.3859 3.3859 6.9519 6.9519 7.0277 7.0277 9.1994 9.1994 9.5916 9.5916 10.4514 10.4514 10.5322 10.5322 13.7035 13.7035 13.9698 13.9698 15.7060 15.7060 15.9505 15.9505 16.6620 16.6620 18.3182 18.3182 21.9086 21.9086 k = 0.5000 0.2099 0.3155 ( 3470 PWs) bands (ev): -1.6857 -1.6857 -1.1750 -1.1750 1.8478 1.8478 3.4721 3.4721 6.9672 6.9672 7.0537 7.0537 9.0255 9.0255 9.4195 9.4195 10.5315 10.5315 10.6202 10.6202 13.7219 13.7219 13.9952 13.9952 15.7338 15.7338 15.8256 15.8256 16.5261 16.5261 18.3518 18.3518 21.9603 21.9603 k = 0.5000 0.2187 0.3031 ( 3472 PWs) bands (ev): -1.7102 -1.7102 -1.1964 -1.1964 1.9081 1.9081 3.5524 3.5524 6.9884 6.9884 7.0877 7.0877 8.8557 8.8557 9.2554 9.2554 10.6057 10.6057 10.7021 10.7021 13.7431 13.7431 14.0290 14.0290 15.6904 15.6904 15.7653 15.7653 16.3956 16.3956 18.3842 18.3842 22.0167 22.0167 k = 0.5000 0.2274 0.2907 ( 3472 PWs) bands (ev): -1.7318 -1.7318 -1.2154 -1.2154 1.9626 1.9626 3.6257 3.6257 7.0151 7.0151 7.1303 7.1303 8.6904 8.6904 9.1011 9.1011 10.6730 10.6730 10.7769 10.7769 13.7661 13.7661 14.0718 14.0718 15.5597 15.5597 15.7874 15.7874 16.2728 16.2728 18.4144 18.4144 22.0778 22.0778 k = 0.5000 0.2362 0.2784 ( 3472 PWs) bands (ev): -1.7505 -1.7505 -1.2319 -1.2319 2.0108 2.0108 3.6914 3.6914 7.0461 7.0461 7.1817 7.1817 8.5300 8.5300 8.9584 8.9584 10.7327 10.7327 10.8438 10.8438 13.7899 13.7899 14.1238 14.1238 15.4269 15.4269 15.8081 15.8081 16.1597 16.1597 18.4419 18.4419 22.1433 22.1433 k = 0.5000 0.2449 0.2660 ( 3474 PWs) bands (ev): -1.7663 -1.7663 -1.2460 -1.2460 2.0522 2.0522 3.7485 3.7485 7.0798 7.0798 7.2426 7.2426 8.3750 8.3750 8.8296 8.8296 10.7842 10.7842 10.9018 10.9018 13.8135 13.8135 14.1853 14.1853 15.2947 15.2947 15.8260 15.8260 16.0584 16.0584 18.4659 18.4659 22.2118 22.2118 k = 0.5000 0.2537 0.2536 ( 3466 PWs) bands (ev): -1.7793 -1.7793 -1.2575 -1.2575 2.0867 2.0867 3.7963 3.7963 7.1141 7.1141 7.3131 7.3131 8.2261 8.2261 8.7171 8.7171 10.8270 10.8270 10.9504 10.9504 13.8356 13.8356 14.2556 14.2556 15.1651 15.1651 15.8407 15.8407 15.9714 15.9714 18.4861 18.4861 22.2809 22.2809 k = 0.5000 0.2624 0.2412 ( 3460 PWs) bands (ev): -1.7894 -1.7894 -1.2665 -1.2665 2.1138 2.1138 3.8341 3.8341 7.1461 7.1461 7.3935 7.3935 8.0839 8.0839 8.6240 8.6240 10.8606 10.8606 10.9888 10.9888 13.8549 13.8549 14.3336 14.3336 15.0402 15.0402 15.8515 15.8515 15.9013 15.9013 18.5021 18.5021 22.3463 22.3463 k = 0.5000 0.2712 0.2289 ( 3462 PWs) bands (ev): -1.7966 -1.7966 -1.2729 -1.2729 2.1333 2.1333 3.8615 3.8615 7.1727 7.1727 7.4832 7.4832 7.9494 7.9494 8.5537 8.5537 10.8849 10.8849 11.0167 11.0167 13.8699 13.8699 14.4163 14.4163 14.9235 14.9235 15.8435 15.8435 15.8652 15.8652 18.5137 18.5137 22.4017 22.4017 k = 0.5000 0.2799 0.2165 ( 3454 PWs) bands (ev): -1.8010 -1.8010 -1.2768 -1.2768 2.1451 2.1451 3.8781 3.8781 7.1904 7.1904 7.5805 7.5805 7.8251 7.8251 8.5097 8.5097 10.8995 10.8995 11.0335 11.0335 13.8795 13.8795 14.4946 14.4946 14.8247 14.8247 15.8137 15.8137 15.8678 15.8678 18.5207 18.5207 22.4387 22.4387 k = 0.5000 0.2887 0.2041 ( 3444 PWs) bands (ev): -1.8024 -1.8024 -1.2781 -1.2781 2.1491 2.1491 3.8837 3.8837 7.1967 7.1967 7.6564 7.6564 7.7401 7.7401 8.4947 8.4947 10.9044 10.9044 11.0392 11.0392 13.8828 13.8828 14.5348 14.5348 14.7776 14.7776 15.8030 15.8030 15.8692 15.8692 18.5231 18.5231 22.4510 22.4510 k = 0.5000 0.2887 0.2041 ( 3444 PWs) bands (ev): -1.8024 -1.8024 -1.2781 -1.2781 2.1491 2.1491 3.8837 3.8837 7.1967 7.1967 7.6564 7.6564 7.7401 7.7401 8.4947 8.4947 10.9044 10.9044 11.0392 11.0392 13.8828 13.8828 14.5348 14.5348 14.7776 14.7776 15.8030 15.8030 15.8692 15.8692 18.5231 18.5231 22.4510 22.4510 k = 0.4957 0.2862 0.2182 ( 3451 PWs) bands (ev): -1.8010 -1.8010 -1.2769 -1.2769 2.1452 2.1452 3.8783 3.8783 7.1906 7.1906 7.5819 7.5819 7.8234 7.8234 8.5093 8.5093 10.8997 10.8997 11.0337 11.0337 13.8796 13.8796 14.4956 14.4956 14.8235 14.8235 15.8134 15.8134 15.8678 15.8678 18.5208 18.5208 22.4390 22.4390 k = 0.4914 0.2837 0.2323 ( 3467 PWs) bands (ev): -1.7968 -1.7968 -1.2731 -1.2731 2.1338 2.1338 3.8621 3.8621 7.1732 7.1732 7.4862 7.4862 7.9455 7.9455 8.5521 8.5521 10.8854 10.8854 11.0173 11.0173 13.8703 13.8703 14.4188 14.4188 14.9203 14.9203 15.8425 15.8425 15.8652 15.8652 18.5140 18.5140 22.4032 22.4032 k = 0.4871 0.2812 0.2464 ( 3469 PWs) bands (ev): -1.7898 -1.7898 -1.2668 -1.2668 2.1148 2.1148 3.8355 3.8355 7.1461 7.1461 7.3991 7.3991 8.0770 8.0770 8.6207 8.6207 10.8617 10.8617 10.9905 10.9905 13.8553 13.8553 14.3377 14.3377 15.0347 15.0347 15.8518 15.8518 15.8988 15.8988 18.5027 18.5027 22.3498 22.3498 k = 0.4828 0.2787 0.2604 ( 3471 PWs) bands (ev): -1.7800 -1.7800 -1.2581 -1.2581 2.0884 2.0884 3.7988 3.7988 7.1090 7.1090 7.3265 7.3265 8.2145 8.2145 8.7123 8.7123 10.8281 10.8281 10.9542 10.9542 13.8349 13.8349 14.2624 14.2624 15.1570 15.1570 15.8414 15.8414 15.9669 15.9669 18.4871 18.4871 22.2868 22.2868 k = 0.4784 0.2762 0.2745 ( 3474 PWs) bands (ev): -1.7674 -1.7674 -1.2469 -1.2469 2.0549 2.0549 3.7526 3.7526 7.0591 7.0591 7.2750 7.2750 8.3558 8.3558 8.8243 8.8243 10.7835 10.7835 10.9102 10.9102 13.8082 13.8082 14.1981 14.1981 15.2834 15.2834 15.8271 15.8271 16.0519 16.0519 18.4676 18.4676 22.2201 22.2201 k = 0.4741 0.2737 0.2886 ( 3480 PWs) bands (ev): -1.7520 -1.7520 -1.2332 -1.2332 2.0144 2.0144 3.6978 3.6978 6.9957 6.9957 7.2482 7.2482 8.4989 8.4989 8.9549 8.9549 10.7264 10.7264 10.8616 10.8616 13.7734 13.7734 14.1491 14.1491 15.4118 15.4118 15.8097 15.8097 16.1508 16.1508 18.4443 18.4443 22.1523 22.1523 k = 0.4698 0.2713 0.3027 ( 3476 PWs) bands (ev): -1.7338 -1.7338 -1.2172 -1.2172 1.9672 1.9672 3.6352 3.6352 6.9228 6.9228 7.2439 7.2439 8.6423 8.6423 9.1021 9.1021 10.6554 10.6554 10.8113 10.8113 13.7286 13.7286 14.1185 14.1185 15.5406 15.5406 15.7894 15.7894 16.2616 16.2616 18.4179 18.4179 22.0835 22.0835 k = 0.4655 0.2688 0.3167 ( 3478 PWs) bands (ev): -1.7128 -1.7128 -1.1987 -1.1987 1.9134 1.9134 3.5662 3.5662 6.8453 6.8453 7.2584 7.2584 8.7851 8.7851 9.2642 9.2642 10.5703 10.5703 10.7609 10.7609 13.6739 13.6739 14.1069 14.1069 15.6680 15.6680 15.7667 15.7667 16.3816 16.3816 18.3890 18.3890 22.0130 22.0130 k = 0.4612 0.2663 0.3308 ( 3474 PWs) bands (ev): -1.6891 -1.6891 -1.1779 -1.1779 1.8535 1.8535 3.4919 3.4919 6.7663 6.7663 7.2889 7.2889 8.9273 8.9273 9.4388 9.4388 10.4728 10.4728 10.7110 10.7110 13.6114 13.6114 14.1122 14.1122 15.7374 15.7374 15.7977 15.7977 16.5086 16.5086 18.3585 18.3585 21.9407 21.9407 k = 0.4569 0.2638 0.3449 ( 3474 PWs) bands (ev): -1.6626 -1.6626 -1.1549 -1.1549 1.7875 1.7875 3.4139 3.4139 6.6874 6.6874 7.3338 7.3338 9.0690 9.0690 9.6236 9.6236 10.3651 10.3651 10.6616 10.6616 13.5441 13.5441 14.1312 14.1312 15.7103 15.7103 15.9204 15.9204 16.6399 16.6399 18.3273 18.3273 21.8676 21.8676 k = 0.4526 0.2613 0.3590 ( 3470 PWs) bands (ev): -1.6334 -1.6334 -1.1296 -1.1296 1.7158 1.7158 3.3333 3.3333 6.6095 6.6095 7.3918 7.3918 9.2106 9.2106 9.8149 9.8149 10.2505 10.2505 10.6128 10.6128 13.4740 13.4740 14.1609 14.1609 15.6795 15.6795 16.0411 16.0411 16.7730 16.7730 18.2966 18.2966 21.7944 21.7944 k = 0.4483 0.2588 0.3731 ( 3474 PWs) bands (ev): -1.6014 -1.6014 -1.1022 -1.1022 1.6385 1.6385 3.2516 3.2516 6.5332 6.5332 7.4618 7.4618 9.3525 9.3525 9.9952 9.9952 10.1461 10.1461 10.5649 10.5649 13.4030 13.4030 14.1990 14.1990 15.6464 15.6464 16.1581 16.1581 16.9052 16.9052 18.2678 18.2678 21.7219 21.7219 k = 0.4440 0.2563 0.3871 ( 3474 PWs) bands (ev): -1.5668 -1.5668 -1.0727 -1.0727 1.5561 1.5561 3.1700 3.1700 6.4589 6.4589 7.5429 7.5429 9.4948 9.4948 9.9712 9.9712 10.2440 10.2440 10.5192 10.5192 13.3320 13.3320 14.2434 14.2434 15.6114 15.6114 16.2701 16.2701 17.0339 17.0339 18.2423 18.2423 21.6503 21.6503 k = 0.4397 0.2538 0.4012 ( 3477 PWs) bands (ev): -1.5294 -1.5294 -1.0413 -1.0413 1.4688 1.4688 3.0894 3.0894 6.3867 6.3867 7.6342 7.6342 9.6372 9.6372 9.8434 9.8434 10.4229 10.4229 10.4974 10.4974 13.2619 13.2619 14.2923 14.2923 15.5746 15.5746 16.3759 16.3759 17.1568 17.1568 18.2214 18.2214 21.5800 21.5800 k = 0.4353 0.2513 0.4153 ( 3475 PWs) bands (ev): -1.4894 -1.4894 -1.0082 -1.0082 1.3770 1.3770 3.0108 3.0108 6.3169 6.3169 7.7349 7.7349 9.7004 9.7004 9.7858 9.7858 10.4168 10.4168 10.6704 10.6704 13.1934 13.1934 14.3443 14.3443 15.5364 15.5364 16.4739 16.4739 17.2719 17.2719 18.2060 18.2060 21.5108 21.5108 k = 0.4310 0.2489 0.4294 ( 3479 PWs) bands (ev): -1.4468 -1.4468 -0.9734 -0.9734 1.2812 1.2812 2.9350 2.9350 6.2495 6.2495 7.8441 7.8441 9.5613 9.5613 9.9260 9.9260 10.3768 10.3768 10.8824 10.8824 13.1268 13.1268 14.3980 14.3980 15.4972 15.4972 16.5620 16.5620 17.3783 17.3783 18.1964 18.1964 21.4428 21.4428 k = 0.4267 0.2464 0.4434 ( 3474 PWs) bands (ev): -1.4015 -1.4015 -0.9373 -0.9373 1.1820 1.1820 2.8626 2.8626 6.1847 6.1847 7.9612 7.9612 9.4174 9.4174 10.0657 10.0657 10.3402 10.3402 11.0966 11.0966 13.0627 13.0627 14.4521 14.4521 15.4575 15.4575 16.6383 16.6383 17.4762 17.4762 18.1914 18.1914 21.3758 21.3758 k = 0.4224 0.2439 0.4575 ( 3468 PWs) bands (ev): -1.3536 -1.3536 -0.9001 -0.9001 1.0800 1.0800 2.7940 2.7940 6.1226 6.1226 8.0855 8.0855 9.2717 9.2717 10.1859 10.1859 10.3250 10.3250 11.3099 11.3099 13.0016 13.0016 14.5055 14.5055 15.4179 15.4179 16.7007 16.7007 17.5668 17.5668 18.1887 18.1887 21.3097 21.3097 k = 0.4181 0.2414 0.4716 ( 3466 PWs) bands (ev): -1.3032 -1.3032 -0.8622 -0.8622 0.9761 0.9761 2.7296 2.7296 6.0632 6.0632 8.2163 8.2163 9.1252 9.1252 10.2163 10.2163 10.4015 10.4015 11.5201 11.5201 12.9441 12.9441 14.5569 14.5569 15.3791 15.3791 16.7479 16.7479 17.6521 17.6521 18.1847 18.1847 21.2440 21.2440 k = 0.4138 0.2389 0.4857 ( 3460 PWs) bands (ev): -1.2503 -1.2503 -0.8241 -0.8241 0.8710 0.8710 2.6695 2.6695 6.0067 6.0067 8.3530 8.3530 8.9785 8.9785 10.1916 10.1916 10.5350 10.5350 11.7250 11.7250 12.8911 12.8911 14.6055 14.6055 15.3420 15.3420 16.7792 16.7792 17.7339 17.7339 18.1756 18.1756 21.1783 21.1783 k = 0.4095 0.2364 0.4998 ( 3468 PWs) bands (ev): -1.1949 -1.1949 -0.7865 -0.7865 0.7660 0.7660 2.6139 2.6139 5.9529 5.9529 8.4950 8.4950 8.8321 8.8321 10.1604 10.1604 10.6766 10.6766 11.9217 11.9217 12.8439 12.8439 14.6502 14.6502 15.3078 15.3078 16.7949 16.7949 17.8131 17.8131 18.1582 18.1582 21.1121 21.1121 k = 0.4052 0.2339 0.5138 ( 3473 PWs) bands (ev): -1.1372 -1.1372 -0.7503 -0.7503 0.6623 0.6623 2.5630 2.5630 5.9020 5.9020 8.6410 8.6410 8.6870 8.6870 10.1297 10.1297 10.8186 10.8186 12.1063 12.1063 12.8047 12.8047 14.6900 14.6900 15.2779 15.2779 16.7960 16.7960 17.8890 17.8890 18.1309 18.1309 21.0445 21.0445 k = 0.4009 0.2314 0.5279 ( 3473 PWs) bands (ev): -1.0771 -1.0771 -0.7168 -0.7168 0.5617 0.5617 2.5168 2.5168 5.8541 5.8541 8.5415 8.5415 8.7921 8.7921 10.1017 10.1017 10.9585 10.9585 12.2731 12.2731 12.7778 12.7778 14.7239 14.7239 15.2542 15.2542 16.7837 16.7837 17.9589 17.9589 18.0947 18.0947 20.9746 20.9746 k = 0.3966 0.2289 0.5420 ( 3476 PWs) bands (ev): -1.0149 -1.0149 -0.6877 -0.6877 0.4662 0.4662 2.4752 2.4752 5.8090 5.8090 8.3983 8.3983 8.9450 8.9450 10.0775 10.0775 11.0941 11.0941 12.4117 12.4117 12.7719 12.7719 14.7505 14.7505 15.2387 15.2387 16.7592 16.7592 18.0071 18.0071 18.0645 18.0645 20.9014 20.9014 k = 0.3922 0.2265 0.5561 ( 3472 PWs) bands (ev): -0.9507 -0.9507 -0.6654 -0.6654 0.3789 0.3789 2.4384 2.4384 5.7670 5.7670 8.2568 8.2568 9.0989 9.0989 10.0589 10.0589 11.2232 11.2232 12.5069 12.5069 12.8010 12.8010 14.7681 14.7681 15.2337 15.2337 16.7237 16.7237 17.9777 17.9777 18.0958 18.0958 20.8236 20.8236 k = 0.3879 0.2240 0.5701 ( 3468 PWs) bands (ev): -0.8850 -0.8850 -0.6528 -0.6528 0.3030 0.3030 2.4064 2.4064 5.7280 5.7280 8.1172 8.1172 9.2510 9.2510 10.0485 10.0485 11.3427 11.3427 12.5576 12.5576 12.8660 12.8660 14.7750 14.7750 15.2413 15.2413 16.6784 16.6784 17.9223 17.9223 18.1374 18.1374 20.7403 20.7403 k = 0.3836 0.2215 0.5842 ( 3470 PWs) bands (ev): -0.8192 -0.8192 -0.6523 -0.6523 0.2427 0.2427 2.3792 2.3792 5.6920 5.6920 7.9799 7.9799 9.3960 9.3960 10.0513 10.0513 11.4488 11.4488 12.5890 12.5890 12.9426 12.9426 14.7696 14.7696 15.2614 15.2614 16.6249 16.6249 17.8645 17.8645 18.1666 18.1666 20.6505 20.6505 k = 0.3793 0.2190 0.5983 ( 3466 PWs) bands (ev): -0.7603 -0.7603 -0.6603 -0.6603 0.2014 0.2014 2.3569 2.3569 5.6590 5.6590 7.8450 7.8450 9.5248 9.5248 10.0764 10.0764 11.5377 11.5377 12.6235 12.6235 13.0106 13.0106 14.7515 14.7515 15.2915 15.2915 16.5659 16.5659 17.8096 17.8096 18.1792 18.1792 20.5536 20.5536 k = 0.3750 0.2165 0.6124 ( 3480 PWs) bands (ev): -0.7465 -0.7465 -0.6401 -0.6401 0.1805 0.1805 2.3394 2.3394 5.6290 5.6290 7.7128 7.7128 9.6240 9.6240 10.1367 10.1367 11.6062 11.6062 12.6712 12.6712 13.0627 13.0627 14.7204 14.7204 15.3257 15.3257 16.5053 16.5053 17.7610 17.7610 18.1732 18.1732 20.4491 20.4491 k = 0.6250-0.0722 0.4082 ( 3480 PWs) bands (ev): -0.7465 -0.7465 -0.6401 -0.6401 0.1805 0.1805 2.3394 2.3394 5.6290 5.6290 7.7128 7.7128 9.6240 9.6240 10.1367 10.1367 11.6062 11.6062 12.6712 12.6712 13.0627 13.0627 14.7204 14.7204 15.3257 15.3257 16.5053 16.5053 17.7610 17.7610 18.1732 18.1732 20.4491 20.4491 k = 0.6176-0.0849 0.4082 ( 3468 PWs) bands (ev): -0.7859 -0.7859 -0.5607 -0.5607 0.1676 0.1676 2.3166 2.3166 5.5820 5.5820 7.4919 7.4919 9.7629 9.7629 10.2769 10.2769 11.7042 11.7042 12.7645 12.7645 13.1352 13.1352 14.6539 14.6539 15.3743 15.3743 16.4043 16.4043 17.6908 17.6908 18.1486 18.1486 20.2676 20.2676 k = 0.6103-0.0976 0.4082 ( 3464 PWs) bands (ev): -0.8235 -0.8235 -0.4930 -0.4930 0.1667 0.1667 2.2995 2.2995 5.5376 5.5376 7.2758 7.2758 9.9042 9.9042 10.4189 10.4189 11.8011 11.8011 12.8540 12.8540 13.2033 13.2033 14.5816 14.5816 15.4021 15.4021 16.3080 16.3080 17.6348 17.6348 18.1281 18.1281 20.0926 20.0926 k = 0.6029-0.1104 0.4082 ( 3460 PWs) bands (ev): -0.8589 -0.8589 -0.4401 -0.4401 0.1799 0.1799 2.2883 2.2883 5.4959 5.4959 7.0648 7.0648 10.0478 10.0478 10.5624 10.5624 11.8966 11.8966 12.9388 12.9388 13.2670 13.2670 14.5029 14.5029 15.4043 15.4043 16.2213 16.2213 17.5970 17.5970 18.1121 18.1121 19.9247 19.9247 k = 0.5956-0.1231 0.4082 ( 3460 PWs) bands (ev): -0.8920 -0.8920 -0.4030 -0.4030 0.2076 0.2076 2.2833 2.2833 5.4570 5.4570 6.8596 6.8596 10.1935 10.1935 10.7069 10.7069 11.9903 11.9903 13.0179 13.0179 13.3262 13.3262 14.4174 14.4174 15.3772 15.3772 16.1488 16.1488 17.5796 17.5796 18.1007 18.1007 19.7643 19.7643 k = 0.5882-0.1358 0.4082 ( 3456 PWs) bands (ev): -0.9228 -0.9228 -0.3808 -0.3808 0.2478 0.2478 2.2849 2.2849 5.4209 5.4209 6.6606 6.6606 10.3409 10.3409 10.8520 10.8520 12.0820 12.0820 13.0903 13.0903 13.3806 13.3806 14.3248 14.3248 15.3204 15.3204 16.0931 16.0931 17.5831 17.5831 18.0938 18.0938 19.6120 19.6120 k = 0.5809-0.1486 0.4082 ( 3456 PWs) bands (ev): -0.9513 -0.9513 -0.3705 -0.3705 0.2969 0.2969 2.2931 2.2931 5.3875 5.3875 6.4687 6.4687 10.4898 10.4898 10.9970 10.9970 12.1712 12.1712 13.1549 13.1549 13.4299 13.4299 14.2257 14.2257 15.2374 15.2374 16.0536 16.0536 17.6062 17.6062 18.0915 18.0915 19.4682 19.4682 k = 0.5735-0.1613 0.4082 ( 3456 PWs) bands (ev): -0.9774 -0.9774 -0.3685 -0.3685 0.3504 0.3504 2.3081 2.3081 5.3569 5.3569 6.2847 6.2847 10.6399 10.6399 11.1412 11.1412 12.2576 12.2576 13.2110 13.2110 13.4728 13.4728 14.1214 14.1214 15.1348 15.1348 16.0277 16.0277 17.6461 17.6461 18.0936 18.0936 19.3337 19.3337 k = 0.5662-0.1741 0.4082 ( 3460 PWs) bands (ev): -1.0011 -1.0011 -0.3718 -0.3718 0.4047 0.4047 2.3294 2.3294 5.3291 5.3291 6.1096 6.1096 10.7906 10.7906 11.2835 11.2835 12.3411 12.3411 13.2579 13.2579 13.5067 13.5067 14.0151 14.0151 15.0194 15.0194 16.0121 16.0121 17.6992 17.6992 18.1001 18.1001 19.2091 19.2091 k = 0.5588-0.1868 0.4082 ( 3458 PWs) bands (ev): -1.0223 -1.0223 -0.3781 -0.3781 0.4569 0.4569 2.3564 2.3564 5.3041 5.3041 5.9448 5.9448 10.9413 10.9413 11.4222 11.4222 12.4216 12.4216 13.2949 13.2949 13.5262 13.5262 13.9127 13.9127 14.8980 14.8980 16.0042 16.0042 17.7614 17.7614 18.1106 18.1106 19.0951 19.0951 k = 0.5515-0.1995 0.4082 ( 3450 PWs) bands (ev): -1.0411 -1.0411 -0.3858 -0.3858 0.5049 0.5049 2.3882 2.3882 5.2818 5.2818 5.7917 5.7917 11.0913 11.0913 11.5556 11.5556 12.4991 12.4991 13.3205 13.3205 13.5226 13.5226 13.8250 13.8250 14.7766 14.7766 16.0019 16.0019 17.8284 17.8284 18.1251 18.1251 18.9922 18.9922 k = 0.5441-0.2123 0.4082 ( 3448 PWs) bands (ev): -1.0575 -1.0575 -0.3939 -0.3939 0.5475 0.5475 2.4232 2.4232 5.2621 5.2621 5.6523 5.6523 11.2394 11.2394 11.6808 11.6808 12.5737 12.5737 13.3285 13.3285 13.4911 13.4911 13.7630 13.7630 14.6613 14.6613 16.0036 16.0036 17.8958 17.8958 18.1434 18.1434 18.9013 18.9013 k = 0.5368-0.2250 0.4082 ( 3444 PWs) bands (ev): -1.0713 -1.0713 -0.4016 -0.4016 0.5839 0.5839 2.4594 2.4594 5.2447 5.2447 5.5288 5.5288 11.3839 11.3839 11.7941 11.7941 12.6457 12.6457 13.3008 13.3008 13.4557 13.4557 13.7217 13.7217 14.5580 14.5580 16.0078 16.0078 17.9589 17.9589 18.1652 18.1652 18.8231 18.8231 k = 0.5294-0.2377 0.4082 ( 3454 PWs) bands (ev): -1.0826 -1.0826 -0.4084 -0.4084 0.6138 0.6138 2.4944 2.4944 5.2293 5.2293 5.4240 5.4240 11.5223 11.5223 11.8910 11.8910 12.7147 12.7147 13.2305 13.2305 13.4433 13.4433 13.6841 13.6841 14.4726 14.4726 16.0131 16.0131 18.0132 18.0132 18.1904 18.1904 18.7580 18.7580 k = 0.5221-0.2505 0.4082 ( 3466 PWs) bands (ev): -1.0915 -1.0915 -0.4140 -0.4140 0.6369 0.6369 2.5256 2.5256 5.2148 5.2148 5.3414 5.3414 11.6507 11.6507 11.9660 11.9660 12.7783 12.7783 13.1473 13.1473 13.4435 13.4435 13.6402 13.6402 14.4085 14.4085 16.0185 16.0185 18.0552 18.0552 18.2173 18.2173 18.7068 18.7068 k = 0.5147-0.2632 0.4082 ( 3478 PWs) bands (ev): -1.0978 -1.0978 -0.4181 -0.4181 0.6533 0.6533 2.5503 2.5503 5.1992 5.1992 5.2854 5.2854 11.7624 11.7624 12.0142 12.0142 12.8297 12.8297 13.0777 13.0777 13.4458 13.4458 13.5926 13.5926 14.3660 14.3660 16.0230 16.0230 18.0839 18.0839 18.2421 18.2421 18.6698 18.6698 k = 0.5074-0.2759 0.4082 ( 3486 PWs) bands (ev): -1.1016 -1.1016 -0.4207 -0.4207 0.6631 0.6631 2.5662 2.5662 5.1837 5.1837 5.2570 5.2570 11.8454 11.8454 12.0346 12.0346 12.8579 12.8579 13.0398 13.0398 13.4470 13.4470 13.5533 13.5533 14.3425 14.3425 16.0260 16.0260 18.1003 18.1003 18.2598 18.2598 18.6475 18.6475 k = 0.5000-0.2887 0.4082 ( 3490 PWs) bands (ev): -1.1028 -1.1028 -0.4215 -0.4215 0.6664 0.6664 2.5717 2.5717 5.1768 5.1768 5.2491 5.2491 11.8786 11.8786 12.0375 12.0375 12.8641 12.8641 13.0311 13.0311 13.4470 13.4470 13.5378 13.5378 14.3351 14.3351 16.0271 16.0271 18.1057 18.1057 18.2661 18.2661 18.6401 18.6401 Writing output data file BiI3.save init_run : 0.09s CPU 0.41s WALL ( 1 calls) electrons : 162.82s CPU 165.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.07s WALL ( 1 calls) potinit : 0.03s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 162.82s CPU 165.05s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.04s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.03s WALL ( 314 calls) cegterg : 154.49s CPU 156.38s WALL ( 733 calls) Called by sum_band: Called by *egterg: h_psi : 112.75s CPU 117.67s WALL ( 12985 calls) g_psi : 0.14s CPU 0.22s WALL ( 11938 calls) cdiaghg : 33.89s CPU 32.77s WALL ( 12252 calls) cegterg:over : 4.72s CPU 5.28s WALL ( 11938 calls) cegterg:upda : 1.28s CPU 2.28s WALL ( 11938 calls) cegterg:last : 0.77s CPU 1.25s WALL ( 1672 calls) Called by h_psi: h_psi:vloc : 109.63s CPU 112.36s WALL ( 12985 calls) h_psi:vnl : 3.07s CPU 5.17s WALL ( 12985 calls) add_vuspsi : 1.41s CPU 2.03s WALL ( 12985 calls) General routines calbec : 1.65s CPU 3.11s WALL ( 12985 calls) fft : 0.01s CPU 0.04s WALL ( 13 calls) fftw : 108.21s CPU 108.33s WALL ( 672664 calls) davcio : 0.02s CPU 0.09s WALL ( 628 calls) Parallel routines fft_scatter : 96.03s CPU 67.21s WALL ( 672677 calls) PWSCF : 2m56.77s CPU 3m 3.35s WALL This run was terminated on: 14:29:25 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=