Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:35: 3 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./LiMgBi.save/ file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 71 63 18 2367 2017 298 Max 72 64 19 2371 2031 300 Sum 2563 2299 649 85275 72929 10777 bravais-lattice index = 14 lattice parameter (alat) = 9.0062 a.u. unit-cell volume = 516.5546 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 457.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.006245 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Bi 15.00 208.98040 Bi( 1.00) Mg 10.00 24.30500 Mg( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] 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 0.2340426), wk = 0.0031847 k( 24) = ( 0.2446809 -0.0000000 0.2446809), wk = 0.0031847 k( 25) = ( 0.2553191 0.0000000 0.2553192), wk = 0.0031847 k( 26) = ( 0.2659574 0.0000000 0.2659575), 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 0.3308823 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 0.1951220 0.1951220), 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 0.4146342), 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 0.5818966), 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 0.7058824), 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 0.5454546), 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 0.7068966), 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 0.5808824), 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 0.0441176 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: 85275 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 72929 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 522, 36) NL pseudopotentials 0.25 Mb ( 261, 62) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2368) G-vector shells 0.00 Mb ( 530) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.15 Mb ( 522, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.07 Mb ( 62, 2, 36) Check: negative/imaginary core charge= -0.000006 0.000000 The potential is recalculated from file : ./LiMgBi.save/charge-density.dat Starting wfc are 38 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 3.0 secs Computing kpt #: 3 total cpu time spent up to now is 3.4 secs Computing kpt #: 4 total cpu time spent up to now is 3.9 secs Computing kpt #: 5 total cpu time spent up to now is 4.4 secs Computing kpt #: 6 total cpu time spent up to now is 4.8 secs Computing kpt #: 7 total cpu time spent up to now is 5.3 secs Computing kpt #: 8 total cpu time spent up to now is 5.7 secs Computing kpt #: 9 total cpu time spent up to now is 6.2 secs Computing kpt #: 10 total cpu time spent up to now is 6.6 secs Computing kpt #: 11 total cpu time spent up to now is 7.1 secs Computing kpt #: 12 total cpu time spent up to now is 7.5 secs Computing kpt #: 13 total cpu time spent up to now is 8.0 secs Computing kpt #: 14 total cpu time spent up to now is 8.5 secs Computing kpt #: 15 total cpu time spent up to now is 8.9 secs Computing kpt #: 16 total cpu time spent up to now is 9.4 secs Computing kpt #: 17 total cpu time spent up to now is 9.9 secs Computing kpt #: 18 total cpu time spent up to now is 10.3 secs Computing kpt #: 19 total cpu time spent up to now is 10.8 secs Computing kpt #: 20 total cpu time spent up to now is 11.3 secs Computing kpt #: 21 total cpu time spent up to now is 11.8 secs Computing kpt #: 22 total cpu time spent up to now is 12.3 secs Computing kpt #: 23 total cpu time spent up to now is 12.9 secs Computing kpt #: 24 total cpu time spent up to now is 13.4 secs Computing kpt #: 25 total cpu time spent up to now is 13.9 secs Computing kpt #: 26 total cpu time spent up to now is 14.5 secs Computing kpt #: 27 total cpu time spent up to now is 15.0 secs Computing kpt #: 28 total cpu time spent up to now is 15.6 secs Computing kpt #: 29 total cpu time spent up to now is 16.1 secs Computing kpt #: 30 total cpu time spent up to now is 16.7 secs Computing kpt #: 31 total cpu time spent up to now is 17.2 secs Computing kpt #: 32 total cpu time spent up to now is 17.8 secs Computing kpt #: 33 total cpu time spent up to now is 18.3 secs Computing kpt #: 34 total cpu time spent up to now is 19.2 secs Computing kpt #: 35 total cpu time spent up to now is 19.8 secs Computing kpt #: 36 total cpu time spent up to now is 20.4 secs Computing kpt #: 37 total cpu time spent up to now is 21.0 secs Computing kpt #: 38 total cpu time spent up to now is 21.6 secs Computing kpt #: 39 total cpu time spent up to now is 22.2 secs Computing kpt #: 40 total cpu time spent up to now is 22.8 secs Computing kpt #: 41 total cpu time spent up to now is 23.4 secs Computing kpt #: 42 total cpu time spent up to now is 24.0 secs Computing kpt #: 43 total cpu time spent up to now is 24.6 secs Computing kpt #: 44 total cpu time spent up to now is 25.2 secs Computing kpt #: 45 total cpu time spent up to now is 25.8 secs Computing kpt #: 46 total cpu time spent up to now is 26.4 secs Computing kpt #: 47 total cpu time spent up to now is 27.1 secs Computing kpt #: 48 total cpu time spent up to now is 27.7 secs Computing kpt #: 49 total cpu time spent up to now is 28.3 secs Computing kpt #: 50 total cpu time spent up to now is 28.9 secs Computing kpt #: 51 total cpu time spent up to now is 29.6 secs Computing kpt #: 52 total cpu time spent up to now is 30.3 secs Computing kpt #: 53 total cpu time spent up to now is 31.0 secs Computing kpt #: 54 total cpu time spent up to now is 31.7 secs Computing kpt #: 55 total cpu time spent up to now is 32.3 secs Computing kpt #: 56 total cpu time spent up to now is 32.9 secs Computing kpt #: 57 total cpu time spent up to now is 33.4 secs Computing kpt #: 58 total cpu time spent up to now is 34.0 secs Computing kpt #: 59 total cpu time spent up to now is 34.5 secs Computing kpt #: 60 total cpu time spent up to now is 35.0 secs Computing kpt #: 61 total cpu time spent up to now is 35.5 secs Computing kpt #: 62 total cpu time spent up to now is 35.9 secs Computing kpt #: 63 total cpu time spent up to now is 36.4 secs Computing kpt #: 64 total cpu time spent up to now is 37.1 secs Computing kpt #: 65 total cpu time spent up to now is 37.5 secs Computing kpt #: 66 total cpu time spent up to now is 37.9 secs Computing kpt #: 67 total cpu time spent up to now is 38.4 secs Computing kpt #: 68 total cpu time spent up to now is 38.9 secs Computing kpt #: 69 total cpu time spent up to now is 39.3 secs Computing kpt #: 70 total cpu time spent up to now is 39.7 secs Computing kpt #: 71 total cpu time spent up to now is 40.1 secs Computing kpt #: 72 total cpu time spent up to now is 40.6 secs Computing kpt #: 73 total cpu time spent up to now is 41.0 secs Computing kpt #: 74 total cpu time spent up to now is 41.5 secs Computing kpt #: 75 total cpu time spent up to now is 41.9 secs Computing kpt #: 76 total cpu time spent up to now is 42.4 secs Computing kpt #: 77 total cpu time spent up to now is 42.9 secs Computing kpt #: 78 total cpu time spent up to now is 43.3 secs Computing kpt #: 79 total cpu time spent up to now is 43.8 secs Computing kpt #: 80 total cpu time spent up to now is 44.2 secs Computing kpt #: 81 total cpu time spent up to now is 44.7 secs Computing kpt #: 82 total cpu time spent up to now is 45.1 secs Computing kpt #: 83 total cpu time spent up to now is 45.6 secs Computing kpt #: 84 total cpu time spent up to now is 46.1 secs Computing kpt #: 85 total cpu time spent up to now is 46.6 secs Computing kpt #: 86 total cpu time spent up to now is 47.1 secs Computing kpt #: 87 total cpu time spent up to now is 47.5 secs Computing kpt #: 88 total cpu time spent up to now is 48.0 secs Computing kpt #: 89 total cpu time spent up to now is 48.5 secs Computing kpt #: 90 total cpu time spent up to now is 49.0 secs Computing kpt #: 91 total cpu time spent up to now is 49.5 secs Computing kpt #: 92 total cpu time spent up to now is 50.0 secs Computing kpt #: 93 total cpu time spent up to now is 50.5 secs Computing kpt #: 94 total cpu time spent up to now is 51.0 secs Computing kpt #: 95 total cpu time spent up to now is 51.5 secs Computing kpt #: 96 total cpu time spent up to now is 52.0 secs Computing kpt #: 97 total cpu time spent up to now is 52.5 secs Computing kpt #: 98 total cpu time spent up to now is 53.0 secs Computing kpt #: 99 total cpu time spent up to now is 53.6 secs Computing kpt #: 100 total cpu time spent up to now is 54.1 secs Computing kpt #: 101 total cpu time spent up to now is 54.6 secs Computing kpt #: 102 total cpu time spent up to now is 55.1 secs Computing kpt #: 103 total cpu time spent up to now is 55.6 secs Computing kpt #: 104 total cpu time spent up to now is 56.2 secs Computing kpt #: 105 total cpu time spent up to now is 56.7 secs Computing kpt #: 106 total cpu time spent up to now is 57.2 secs Computing kpt #: 107 total cpu time spent up to now is 57.8 secs Computing kpt #: 108 total cpu time spent up to now is 58.3 secs Computing kpt #: 109 total cpu time spent up to now is 58.8 secs Computing kpt #: 110 total cpu time spent up to now is 59.3 secs Computing kpt #: 111 total cpu time spent up to now is 59.8 secs Computing kpt #: 112 total cpu time spent up to now is 60.4 secs Computing kpt #: 113 total cpu time spent up to now is 60.9 secs Computing kpt #: 114 total cpu time spent up to now is 61.4 secs Computing kpt #: 115 total cpu time spent up to now is 62.0 secs Computing kpt #: 116 total cpu time spent up to now is 62.5 secs Computing kpt #: 117 total cpu time spent up to now is 63.0 secs Computing kpt #: 118 total cpu time spent up to now is 63.5 secs Computing kpt #: 119 total cpu time spent up to now is 64.0 secs Computing kpt #: 120 total cpu time spent up to now is 64.5 secs Computing kpt #: 121 total cpu time spent up to now is 65.0 secs Computing kpt #: 122 total cpu time spent up to now is 65.5 secs Computing kpt #: 123 total cpu time spent up to now is 66.0 secs Computing kpt #: 124 total cpu time spent up to now is 66.5 secs Computing kpt #: 125 total cpu time spent up to now is 67.0 secs Computing kpt #: 126 total cpu time spent up to now is 67.5 secs Computing kpt #: 127 total cpu time spent up to now is 68.0 secs Computing kpt #: 128 total cpu time spent up to now is 68.5 secs Computing kpt #: 129 total cpu time spent up to now is 68.9 secs Computing kpt #: 130 total cpu time spent up to now is 69.4 secs Computing kpt #: 131 total cpu time spent up to now is 69.8 secs Computing kpt #: 132 total cpu time spent up to now is 70.3 secs Computing kpt #: 133 total cpu time spent up to now is 70.8 secs Computing kpt #: 134 total cpu time spent up to now is 71.3 secs Computing kpt #: 135 total cpu time spent up to now is 71.8 secs Computing kpt #: 136 total cpu time spent up to now is 72.3 secs Computing kpt #: 137 total cpu time spent up to now is 72.7 secs Computing kpt #: 138 total cpu time spent up to now is 73.1 secs Computing kpt #: 139 total cpu time spent up to now is 73.6 secs Computing kpt #: 140 total cpu time spent up to now is 74.1 secs Computing kpt #: 141 total cpu time spent up to now is 74.6 secs Computing kpt #: 142 total cpu time spent up to now is 75.1 secs Computing kpt #: 143 total cpu time spent up to now is 75.6 secs Computing kpt #: 144 total cpu time spent up to now is 76.1 secs Computing kpt #: 145 total cpu time spent up to now is 76.5 secs Computing kpt #: 146 total cpu time spent up to now is 77.0 secs Computing kpt #: 147 total cpu time spent up to now is 77.4 secs Computing kpt #: 148 total cpu time spent up to now is 77.9 secs Computing kpt #: 149 total cpu time spent up to now is 78.3 secs Computing kpt #: 150 total cpu time spent up to now is 78.8 secs Computing kpt #: 151 total cpu time spent up to now is 79.3 secs Computing kpt #: 152 total cpu time spent up to now is 79.8 secs Computing kpt #: 153 total cpu time spent up to now is 80.2 secs Computing kpt #: 154 total cpu time spent up to now is 80.7 secs Computing kpt #: 155 total cpu time spent up to now is 81.2 secs Computing kpt #: 156 total cpu time spent up to now is 81.7 secs Computing kpt #: 157 total cpu time spent up to now is 82.2 secs Computing kpt #: 158 total cpu time spent up to now is 82.7 secs Computing kpt #: 159 total cpu time spent up to now is 83.2 secs Computing kpt #: 160 total cpu time spent up to now is 83.7 secs Computing kpt #: 161 total cpu time spent up to now is 84.2 secs Computing kpt #: 162 total cpu time spent up to now is 84.7 secs Computing kpt #: 163 total cpu time spent up to now is 85.1 secs Computing kpt #: 164 total cpu time spent up to now is 85.6 secs Computing kpt #: 165 total cpu time spent up to now is 86.1 secs Computing kpt #: 166 total cpu time spent up to now is 86.5 secs Computing kpt #: 167 total cpu time spent up to now is 87.0 secs Computing kpt #: 168 total cpu time spent up to now is 87.5 secs Computing kpt #: 169 total cpu time spent up to now is 88.0 secs Computing kpt #: 170 total cpu time spent up to now is 88.5 secs Computing kpt #: 171 total cpu time spent up to now is 89.0 secs Computing kpt #: 172 total cpu time spent up to now is 89.5 secs Computing kpt #: 173 total cpu time spent up to now is 90.0 secs Computing kpt #: 174 total cpu time spent up to now is 90.5 secs Computing kpt #: 175 total cpu time spent up to now is 91.0 secs Computing kpt #: 176 total cpu time spent up to now is 91.5 secs Computing kpt #: 177 total cpu time spent up to now is 92.0 secs Computing kpt #: 178 total cpu time spent up to now is 92.5 secs Computing kpt #: 179 total cpu time spent up to now is 93.0 secs Computing kpt #: 180 total cpu time spent up to now is 93.4 secs Computing kpt #: 181 total cpu time spent up to now is 93.9 secs Computing kpt #: 182 total cpu time spent up to now is 94.4 secs Computing kpt #: 183 total cpu time spent up to now is 94.9 secs Computing kpt #: 184 total cpu time spent up to now is 95.4 secs Computing kpt #: 185 total cpu time spent up to now is 95.8 secs Computing kpt #: 186 total cpu time spent up to now is 96.3 secs Computing kpt #: 187 total cpu time spent up to now is 96.8 secs Computing kpt #: 188 total cpu time spent up to now is 97.3 secs Computing kpt #: 189 total cpu time spent up to now is 97.8 secs Computing kpt #: 190 total cpu time spent up to now is 98.3 secs Computing kpt #: 191 total cpu time spent up to now is 98.8 secs Computing kpt #: 192 total cpu time spent up to now is 99.3 secs Computing kpt #: 193 total cpu time spent up to now is 99.8 secs Computing kpt #: 194 total cpu time spent up to now is 100.4 secs Computing kpt #: 195 total cpu time spent up to now is 100.8 secs Computing kpt #: 196 total cpu time spent up to now is 101.4 secs Computing kpt #: 197 total cpu time spent up to now is 101.8 secs Computing kpt #: 198 total cpu time spent up to now is 102.4 secs Computing kpt #: 199 total cpu time spent up to now is 102.8 secs Computing kpt #: 200 total cpu time spent up to now is 103.4 secs Computing kpt #: 201 total cpu time spent up to now is 103.9 secs Computing kpt #: 202 total cpu time spent up to now is 104.4 secs Computing kpt #: 203 total cpu time spent up to now is 104.9 secs Computing kpt #: 204 total cpu time spent up to now is 105.4 secs Computing kpt #: 205 total cpu time spent up to now is 105.9 secs Computing kpt #: 206 total cpu time spent up to now is 106.4 secs Computing kpt #: 207 total cpu time spent up to now is 107.0 secs Computing kpt #: 208 total cpu time spent up to now is 107.5 secs Computing kpt #: 209 total cpu time spent up to now is 108.0 secs Computing kpt #: 210 total cpu time spent up to now is 108.6 secs Computing kpt #: 211 total cpu time spent up to now is 109.1 secs Computing kpt #: 212 total cpu time spent up to now is 109.7 secs Computing kpt #: 213 total cpu time spent up to now is 110.2 secs Computing kpt #: 214 total cpu time spent up to now is 110.7 secs Computing kpt #: 215 total cpu time spent up to now is 111.2 secs Computing kpt #: 216 total cpu time spent up to now is 111.7 secs Computing kpt #: 217 total cpu time spent up to now is 112.2 secs Computing kpt #: 218 total cpu time spent up to now is 112.7 secs Computing kpt #: 219 total cpu time spent up to now is 113.2 secs Computing kpt #: 220 total cpu time spent up to now is 113.7 secs Computing kpt #: 221 total cpu time spent up to now is 114.2 secs Computing kpt #: 222 total cpu time spent up to now is 114.6 secs Computing kpt #: 223 total cpu time spent up to now is 115.1 secs Computing kpt #: 224 total cpu time spent up to now is 115.6 secs Computing kpt #: 225 total cpu time spent up to now is 116.1 secs Computing kpt #: 226 total cpu time spent up to now is 116.5 secs Computing kpt #: 227 total cpu time spent up to now is 117.0 secs Computing kpt #: 228 total cpu time spent up to now is 117.5 secs Computing kpt #: 229 total cpu time spent up to now is 117.9 secs Computing kpt #: 230 total cpu time spent up to now is 118.4 secs Computing kpt #: 231 total cpu time spent up to now is 118.9 secs Computing kpt #: 232 total cpu time spent up to now is 119.3 secs Computing kpt #: 233 total cpu time spent up to now is 119.8 secs Computing kpt #: 234 total cpu time spent up to now is 120.3 secs Computing kpt #: 235 total cpu time spent up to now is 120.8 secs Computing kpt #: 236 total cpu time spent up to now is 121.2 secs Computing kpt #: 237 total cpu time spent up to now is 121.7 secs Computing kpt #: 238 total cpu time spent up to now is 122.1 secs Computing kpt #: 239 total cpu time spent up to now is 122.6 secs Computing kpt #: 240 total cpu time spent up to now is 123.1 secs Computing kpt #: 241 total cpu time spent up to now is 123.6 secs Computing kpt #: 242 total cpu time spent up to now is 124.0 secs Computing kpt #: 243 total cpu time spent up to now is 124.5 secs Computing kpt #: 244 total cpu time spent up to now is 125.0 secs Computing kpt #: 245 total cpu time spent up to now is 125.6 secs Computing kpt #: 246 total cpu time spent up to now is 126.1 secs Computing kpt #: 247 total cpu time spent up to now is 126.6 secs Computing kpt #: 248 total cpu time spent up to now is 127.2 secs Computing kpt #: 249 total cpu time spent up to now is 127.7 secs Computing kpt #: 250 total cpu time spent up to now is 128.2 secs Computing kpt #: 251 total cpu time spent up to now is 128.7 secs Computing kpt #: 252 total cpu time spent up to now is 129.2 secs Computing kpt #: 253 total cpu time spent up to now is 129.8 secs Computing kpt #: 254 total cpu time spent up to now is 130.3 secs Computing kpt #: 255 total cpu time spent up to now is 130.8 secs Computing kpt #: 256 total cpu time spent up to now is 131.3 secs Computing kpt #: 257 total cpu time spent up to now is 131.9 secs Computing kpt #: 258 total cpu time spent up to now is 132.3 secs Computing kpt #: 259 total cpu time spent up to now is 132.8 secs Computing kpt #: 260 total cpu time spent up to now is 133.4 secs Computing kpt #: 261 total cpu time spent up to now is 133.8 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 134.8 secs Computing kpt #: 264 total cpu time spent up to now is 135.3 secs Computing kpt #: 265 total cpu time spent up to now is 135.7 secs Computing kpt #: 266 total cpu time spent up to now is 136.2 secs Computing kpt #: 267 total cpu time spent up to now is 136.7 secs Computing kpt #: 268 total cpu time spent up to now is 137.2 secs Computing kpt #: 269 total cpu time spent up to now is 137.7 secs Computing kpt #: 270 total cpu time spent up to now is 138.2 secs Computing kpt #: 271 total cpu time spent up to now is 138.7 secs Computing kpt #: 272 total cpu time spent up to now is 139.2 secs Computing kpt #: 273 total cpu time spent up to now is 139.7 secs Computing kpt #: 274 total cpu time spent up to now is 140.2 secs Computing kpt #: 275 total cpu time spent up to now is 140.8 secs Computing kpt #: 276 total cpu time spent up to now is 141.3 secs Computing kpt #: 277 total cpu time spent up to now is 141.7 secs Computing kpt #: 278 total cpu time spent up to now is 143.0 secs Computing kpt #: 279 total cpu time spent up to now is 143.5 secs Computing kpt #: 280 total cpu time spent up to now is 144.0 secs Computing kpt #: 281 total cpu time spent up to now is 144.4 secs Computing kpt #: 282 total cpu time spent up to now is 145.0 secs Computing kpt #: 283 total cpu time spent up to now is 145.5 secs Computing kpt #: 284 total cpu time spent up to now is 145.9 secs Computing kpt #: 285 total cpu time spent up to now is 146.5 secs Computing kpt #: 286 total cpu time spent up to now is 146.9 secs Computing kpt #: 287 total cpu time spent up to now is 147.4 secs Computing kpt #: 288 total cpu time spent up to now is 147.9 secs Computing kpt #: 289 total cpu time spent up to now is 148.4 secs Computing kpt #: 290 total cpu time spent up to now is 149.0 secs Computing kpt #: 291 total cpu time spent up to now is 149.5 secs Computing kpt #: 292 total cpu time spent up to now is 150.0 secs Computing kpt #: 293 total cpu time spent up to now is 150.4 secs Computing kpt #: 294 total cpu time spent up to now is 151.0 secs Computing kpt #: 295 total cpu time spent up to now is 151.6 secs Computing kpt #: 296 total cpu time spent up to now is 152.0 secs Computing kpt #: 297 total cpu time spent up to now is 152.5 secs Computing kpt #: 298 total cpu time spent up to now is 153.0 secs Computing kpt #: 299 total cpu time spent up to now is 153.6 secs Computing kpt #: 300 total cpu time spent up to now is 154.1 secs Computing kpt #: 301 total cpu time spent up to now is 154.7 secs Computing kpt #: 302 total cpu time spent up to now is 155.1 secs Computing kpt #: 303 total cpu time spent up to now is 155.6 secs Computing kpt #: 304 total cpu time spent up to now is 156.2 secs Computing kpt #: 305 total cpu time spent up to now is 156.9 secs Computing kpt #: 306 total cpu time spent up to now is 157.4 secs Computing kpt #: 307 total cpu time spent up to now is 158.0 secs Computing kpt #: 308 total cpu time spent up to now is 158.6 secs Computing kpt #: 309 total cpu time spent up to now is 159.2 secs Computing kpt #: 310 total cpu time spent up to now is 159.8 secs Computing kpt #: 311 total cpu time spent up to now is 160.4 secs Computing kpt #: 312 total cpu time spent up to now is 161.1 secs Computing kpt #: 313 total cpu time spent up to now is 161.7 secs Computing kpt #: 314 total cpu time spent up to now is 162.3 secs ethr = 3.57E-08, avg # of iterations = 17.9 total cpu time spent up to now is 162.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 9185 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1976 -17.1976 -17.1976 -14.2442 -14.2442 -14.2186 -14.2186 -14.2186 -14.2186 -4.6495 -4.6495 4.5888 4.5888 6.6531 6.6531 6.6664 6.6664 6.6664 6.6664 9.1776 9.1776 9.1776 9.1776 9.2506 9.2506 k = 0.0106-0.0061 0.0087 ( 9197 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1976 -17.1976 -17.1976 -14.2442 -14.2442 -14.2186 -14.2186 -14.2186 -14.2186 -4.6488 -4.6488 4.5846 4.5846 6.5419 6.5419 6.6611 6.6611 6.7795 6.7795 9.1785 9.1785 9.1824 9.1824 9.2550 9.2550 k = 0.0213-0.0123 0.0174 ( 9201 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1976 -17.1976 -17.1976 -14.2442 -14.2442 -14.2186 -14.2186 -14.2185 -14.2185 -4.6466 -4.6466 4.5720 4.5720 6.4265 6.4265 6.6453 6.6453 6.9006 6.9006 9.1789 9.1789 9.1970 9.1970 9.2703 9.2703 k = 0.0319-0.0184 0.0261 ( 9217 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1976 -17.1976 -17.1976 -14.2442 -14.2442 -14.2186 -14.2186 -14.2185 -14.2185 -4.6431 -4.6431 4.5511 4.5511 6.3134 6.3134 6.6197 6.6197 7.0230 7.0230 9.1752 9.1752 9.2211 9.2211 9.2996 9.2996 k = 0.0426-0.0246 0.0347 ( 9209 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1976 -17.1976 -17.1976 -14.2441 -14.2441 -14.2185 -14.2185 -14.2185 -14.2185 -4.6381 -4.6381 4.5223 4.5223 6.2027 6.2027 6.5851 6.5851 7.1463 7.1463 9.1663 9.1663 9.2544 9.2544 9.3434 9.3434 k = 0.0532-0.0307 0.0434 ( 9201 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1976 -17.1975 -17.1975 -14.2440 -14.2440 -14.2185 -14.2185 -14.2185 -14.2185 -4.6317 -4.6317 4.4861 4.4861 6.0947 6.0947 6.5423 6.5423 7.2698 7.2698 9.1531 9.1531 9.2967 9.2967 9.4001 9.4001 k = 0.0638-0.0369 0.0521 ( 9185 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1976 -17.1975 -17.1975 -14.2440 -14.2440 -14.2185 -14.2185 -14.2184 -14.2184 -4.6239 -4.6239 4.4429 4.4429 5.9893 5.9893 6.4927 6.4927 7.3929 7.3929 9.1364 9.1364 9.3473 9.3473 9.4679 9.4679 k = 0.0745-0.0430 0.0608 ( 9185 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1976 -17.1975 -17.1975 -14.2439 -14.2439 -14.2185 -14.2185 -14.2184 -14.2184 -4.6147 -4.6147 4.3932 4.3932 5.8867 5.8867 6.4372 6.4372 7.5149 7.5149 9.1171 9.1171 9.4058 9.4058 9.5453 9.5453 k = 0.0851-0.0491 0.0695 ( 9161 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1975 -17.1975 -17.1974 -17.1974 -14.2438 -14.2438 -14.2184 -14.2184 -14.2183 -14.2183 -4.6043 -4.6043 4.3378 4.3378 5.7867 5.7867 6.3770 6.3770 7.6347 7.6347 9.0956 9.0956 9.4715 9.4715 9.6311 9.6311 k = 0.0957-0.0553 0.0782 ( 9165 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1975 -17.1975 -17.1973 -17.1973 -14.2437 -14.2437 -14.2184 -14.2184 -14.2182 -14.2182 -4.5924 -4.5924 4.2772 4.2772 5.6895 5.6895 6.3130 6.3130 7.7513 7.7513 9.0727 9.0727 9.5437 9.5437 9.7240 9.7240 k = 0.1064-0.0614 0.0869 ( 9165 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1975 -17.1975 -17.1973 -17.1973 -14.2435 -14.2435 -14.2183 -14.2183 -14.2182 -14.2182 -4.5793 -4.5793 4.2121 4.2121 5.5949 5.5949 6.2461 6.2461 7.8630 7.8630 9.0486 9.0486 9.6214 9.6214 9.8231 9.8231 k = 0.1170-0.0676 0.0955 ( 9149 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1974 -17.1974 -17.1972 -17.1972 -14.2434 -14.2434 -14.2183 -14.2183 -14.2181 -14.2181 -4.5650 -4.5650 4.1430 4.1430 5.5029 5.5029 6.1771 6.1771 7.9682 7.9682 9.0239 9.0239 9.7036 9.7036 9.9275 9.9275 k = 0.1277-0.0737 0.1042 ( 9157 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1974 -17.1974 -17.1971 -17.1971 -14.2433 -14.2433 -14.2182 -14.2182 -14.2180 -14.2180 -4.5494 -4.5494 4.0707 4.0707 5.4135 5.4135 6.1066 6.1066 8.0647 8.0647 8.9987 8.9987 9.7888 9.7888 10.0363 10.0363 k = 0.1383-0.0798 0.1129 ( 9157 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1973 -17.1973 -17.1971 -17.1971 -14.2431 -14.2431 -14.2182 -14.2182 -14.2179 -14.2179 -4.5327 -4.5327 3.9957 3.9957 5.3267 5.3267 6.0351 6.0351 8.1504 8.1504 8.9727 8.9727 9.8750 9.8750 10.1489 10.1489 k = 0.1489-0.0860 0.1216 ( 9141 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1973 -17.1973 -17.1970 -17.1970 -14.2430 -14.2430 -14.2181 -14.2181 -14.2178 -14.2178 -4.5149 -4.5149 3.9185 3.9185 5.2423 5.2423 5.9633 5.9633 8.2231 8.2231 8.9453 8.9453 9.9596 9.9596 10.2646 10.2646 k = 0.1596-0.0921 0.1303 ( 9141 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1973 -17.1973 -17.1969 -17.1969 -14.2428 -14.2428 -14.2180 -14.2180 -14.2177 -14.2177 -4.4960 -4.4960 3.8396 3.8396 5.1604 5.1604 5.8915 5.8915 8.2808 8.2808 8.9149 8.9149 10.0392 10.0392 10.3829 10.3829 k = 0.1702-0.0983 0.1390 ( 9133 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1972 -17.1972 -17.1968 -17.1968 -14.2426 -14.2426 -14.2180 -14.2180 -14.2176 -14.2176 -4.4761 -4.4761 3.7595 3.7595 5.0808 5.0808 5.8201 5.8201 8.3228 8.3228 8.8794 8.8794 10.1111 10.1111 10.5033 10.5033 k = 0.1809-0.1044 0.1477 ( 9133 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1972 -17.1972 -17.1967 -17.1967 -14.2424 -14.2424 -14.2179 -14.2179 -14.2175 -14.2175 -4.4552 -4.4552 3.6786 3.6786 5.0037 5.0037 5.7493 5.7493 8.3494 8.3494 8.8365 8.8365 10.1761 10.1761 10.6252 10.6252 k = 0.1915-0.1106 0.1564 ( 9133 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1971 -17.1971 -17.1966 -17.1966 -14.2423 -14.2423 -14.2178 -14.2178 -14.2174 -14.2174 -4.4335 -4.4335 3.5973 3.5973 4.9289 4.9289 5.6795 5.6795 8.3619 8.3619 8.7845 8.7845 10.2391 10.2391 10.7478 10.7478 k = 0.2021-0.1167 0.1650 ( 9133 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1971 -17.1971 -17.1965 -17.1965 -14.2421 -14.2421 -14.2178 -14.2178 -14.2172 -14.2172 -4.4109 -4.4109 3.5160 3.5160 4.8564 4.8564 5.6109 5.6109 8.3622 8.3622 8.7235 8.7235 10.3065 10.3065 10.8696 10.8696 k = 0.2128-0.1228 0.1737 ( 9137 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1970 -17.1970 -17.1964 -17.1964 -14.2419 -14.2419 -14.2177 -14.2177 -14.2171 -14.2171 -4.3876 -4.3876 3.4349 3.4349 4.7863 4.7863 5.5436 5.5436 8.3519 8.3519 8.6548 8.6548 10.3821 10.3821 10.9918 10.9918 k = 0.2234-0.1290 0.1824 ( 9137 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1969 -17.1969 -17.1963 -17.1963 -14.2417 -14.2417 -14.2176 -14.2176 -14.2170 -14.2170 -4.3637 -4.3637 3.3544 3.3544 4.7186 4.7186 5.4779 5.4779 8.3316 8.3316 8.5818 8.5818 10.4672 10.4672 11.1191 11.1191 k = 0.2340-0.1351 0.1911 ( 9133 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1969 -17.1969 -17.1962 -17.1962 -14.2415 -14.2415 -14.2176 -14.2176 -14.2168 -14.2168 -4.3392 -4.3392 3.2747 3.2747 4.6532 4.6532 5.4139 5.4139 8.3006 8.3006 8.5092 8.5092 10.5610 10.5610 11.2495 11.2495 k = 0.2447-0.1413 0.1998 ( 9141 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1968 -17.1968 -17.1961 -17.1961 -14.2413 -14.2413 -14.2175 -14.2175 -14.2167 -14.2167 -4.3143 -4.3143 3.1961 3.1961 4.5901 4.5901 5.3518 5.3518 8.2558 8.2558 8.4433 8.4433 10.6621 10.6621 11.3788 11.3788 k = 0.2553-0.1474 0.2085 ( 9141 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1968 -17.1968 -17.1960 -17.1960 -14.2411 -14.2411 -14.2174 -14.2174 -14.2165 -14.2165 -4.2890 -4.2890 3.1187 3.1187 4.5294 4.5294 5.2915 5.2915 8.1951 8.1951 8.3890 8.3890 10.7689 10.7689 11.5069 11.5069 k = 0.2660-0.1536 0.2172 ( 9141 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1967 -17.1967 -17.1959 -17.1959 -14.2410 -14.2410 -14.2173 -14.2173 -14.2164 -14.2164 -4.2634 -4.2634 3.0429 3.0429 4.4712 4.4712 5.2333 5.2333 8.1209 8.1209 8.3462 8.3462 10.8801 10.8801 11.6347 11.6347 k = 0.2766-0.1597 0.2258 ( 9133 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1967 -17.1967 -17.1958 -17.1958 -14.2408 -14.2408 -14.2173 -14.2173 -14.2162 -14.2162 -4.2377 -4.2377 2.9688 2.9688 4.4153 4.4153 5.1773 5.1773 8.0390 8.0390 8.3109 8.3109 10.9944 10.9944 11.7622 11.7622 k = 0.2872-0.1658 0.2345 ( 9132 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1966 -17.1966 -17.1957 -17.1957 -14.2406 -14.2406 -14.2172 -14.2172 -14.2161 -14.2161 -4.2119 -4.2119 2.8966 2.8966 4.3618 4.3618 5.1234 5.1234 7.9538 7.9538 8.2801 8.2801 11.1110 11.1110 11.8896 11.8896 k = 0.2979-0.1720 0.2432 ( 9124 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1966 -17.1966 -17.1956 -17.1956 -14.2404 -14.2404 -14.2171 -14.2171 -14.2160 -14.2160 -4.1862 -4.1862 2.8264 2.8264 4.3108 4.3108 5.0719 5.0719 7.8682 7.8682 8.2519 8.2519 11.2293 11.2293 12.0171 12.0171 k = 0.3085-0.1781 0.2519 ( 9132 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1965 -17.1965 -17.1955 -17.1955 -14.2403 -14.2403 -14.2171 -14.2171 -14.2158 -14.2158 -4.1607 -4.1607 2.7586 2.7586 4.2623 4.2623 5.0227 5.0227 7.7838 7.7838 8.2257 8.2257 11.3486 11.3486 12.1445 12.1445 k = 0.3191-0.1843 0.2606 ( 9132 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1965 -17.1965 -17.1954 -17.1954 -14.2401 -14.2401 -14.2170 -14.2170 -14.2157 -14.2157 -4.1355 -4.1355 2.6931 2.6931 4.2163 4.2163 4.9759 4.9759 7.7017 7.7017 8.2010 8.2010 11.4685 11.4685 12.2720 12.2720 k = 0.3298-0.1904 0.2693 ( 9116 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1964 -17.1964 -17.1953 -17.1953 -14.2399 -14.2399 -14.2169 -14.2169 -14.2155 -14.2155 -4.1107 -4.1107 2.6303 2.6303 4.1727 4.1727 4.9315 4.9315 7.6225 7.6225 8.1776 8.1776 11.5888 11.5888 12.3996 12.3996 k = 0.3404-0.1965 0.2780 ( 9116 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1964 -17.1964 -17.1952 -17.1952 -14.2398 -14.2398 -14.2169 -14.2169 -14.2154 -14.2154 -4.0866 -4.0866 2.5703 2.5703 4.1317 4.1317 4.8896 4.8896 7.5469 7.5469 8.1556 8.1556 11.7089 11.7089 12.5273 12.5273 k = 0.3511-0.2027 0.2866 ( 9108 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1963 -17.1963 -17.1952 -17.1952 -14.2396 -14.2396 -14.2168 -14.2168 -14.2153 -14.2153 -4.0631 -4.0631 2.5132 2.5132 4.0933 4.0933 4.8503 4.8503 7.4751 7.4751 8.1348 8.1348 11.8288 11.8288 12.6552 12.6552 k = 0.3617-0.2088 0.2953 ( 9112 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1963 -17.1963 -17.1951 -17.1951 -14.2395 -14.2395 -14.2167 -14.2167 -14.2151 -14.2151 -4.0406 -4.0406 2.4592 2.4592 4.0574 4.0574 4.8136 4.8136 7.4074 7.4074 8.1154 8.1154 11.9480 11.9480 12.7834 12.7834 k = 0.3723-0.2150 0.3040 ( 9108 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1962 -17.1962 -17.1950 -17.1950 -14.2394 -14.2394 -14.2167 -14.2167 -14.2150 -14.2150 -4.0190 -4.0190 2.4084 2.4084 4.0241 4.0241 4.7794 4.7794 7.3442 7.3442 8.0973 8.0973 12.0663 12.0663 12.9118 12.9118 k = 0.3830-0.2211 0.3127 ( 9108 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1962 -17.1962 -17.1949 -17.1949 -14.2393 -14.2393 -14.2166 -14.2166 -14.2149 -14.2149 -3.9985 -3.9985 2.3611 2.3611 3.9934 3.9934 4.7479 4.7479 7.2855 7.2855 8.0805 8.0805 12.1832 12.1832 13.0404 13.0404 k = 0.3936-0.2273 0.3214 ( 9100 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1961 -17.1961 -17.1949 -17.1949 -14.2391 -14.2391 -14.2166 -14.2166 -14.2148 -14.2148 -3.9793 -3.9793 2.3173 2.3173 3.9654 3.9654 4.7191 4.7191 7.2316 7.2316 8.0652 8.0652 12.2982 12.2982 13.1692 13.1692 k = 0.4043-0.2334 0.3301 ( 9100 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1961 -17.1961 -17.1948 -17.1948 -14.2391 -14.2391 -14.2166 -14.2166 -14.2147 -14.2147 -3.9615 -3.9615 2.2771 2.2771 3.9399 3.9399 4.6929 4.6929 7.1824 7.1824 8.0512 8.0512 12.4107 12.4107 13.2980 13.2980 k = 0.4149-0.2395 0.3388 ( 9076 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1961 -17.1961 -17.1947 -17.1947 -14.2390 -14.2390 -14.2165 -14.2165 -14.2146 -14.2146 -3.9452 -3.9452 2.2409 2.2409 3.9171 3.9171 4.6695 4.6695 7.1383 7.1383 8.0386 8.0386 12.5197 12.5197 13.4265 13.4265 k = 0.4255-0.2457 0.3474 ( 9072 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1961 -17.1961 -17.1947 -17.1947 -14.2389 -14.2389 -14.2165 -14.2165 -14.2145 -14.2145 -3.9305 -3.9305 2.2085 2.2085 3.8970 3.8970 4.6487 4.6487 7.0991 7.0991 8.0275 8.0275 12.6243 12.6243 13.5545 13.5545 k = 0.4362-0.2518 0.3561 ( 9076 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1960 -17.1960 -17.1947 -17.1947 -14.2388 -14.2388 -14.2164 -14.2164 -14.2144 -14.2144 -3.9175 -3.9175 2.1802 2.1802 3.8795 3.8795 4.6307 4.6307 7.0651 7.0651 8.0178 8.0178 12.7230 12.7230 13.6811 13.6811 k = 0.4468-0.2580 0.3648 ( 9092 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1960 -17.1960 -17.1946 -17.1946 -14.2388 -14.2388 -14.2164 -14.2164 -14.2144 -14.2144 -3.9064 -3.9064 2.1561 2.1561 3.8647 3.8647 4.6155 4.6155 7.0362 7.0362 8.0096 8.0096 12.8139 12.8139 13.8053 13.8053 k = 0.4574-0.2641 0.3735 ( 9084 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1960 -17.1960 -17.1946 -17.1946 -14.2387 -14.2387 -14.2164 -14.2164 -14.2143 -14.2143 -3.8971 -3.8971 2.1363 2.1363 3.8526 3.8526 4.6030 4.6030 7.0125 7.0125 8.0029 8.0029 12.8946 12.8946 13.9250 13.9250 k = 0.4681-0.2702 0.3822 ( 9076 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1960 -17.1960 -17.1946 -17.1946 -14.2387 -14.2387 -14.2164 -14.2164 -14.2143 -14.2143 -3.8899 -3.8899 2.1208 2.1208 3.8431 3.8431 4.5933 4.5933 6.9940 6.9940 7.9976 7.9976 12.9623 12.9623 14.0365 14.0365 k = 0.4787-0.2764 0.3909 ( 9060 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1960 -17.1960 -17.1945 -17.1945 -14.2386 -14.2386 -14.2164 -14.2164 -14.2143 -14.2143 -3.8846 -3.8846 2.1096 2.1096 3.8364 3.8364 4.5863 4.5863 6.9808 6.9808 7.9939 7.9939 13.0139 13.0139 14.1329 14.1329 k = 0.4894-0.2825 0.3996 ( 9064 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1960 -17.1960 -17.1945 -17.1945 -14.2386 -14.2386 -14.2164 -14.2164 -14.2142 -14.2142 -3.8815 -3.8815 2.1029 2.1029 3.8324 3.8324 4.5821 4.5821 6.9729 6.9729 7.9916 7.9916 13.0464 13.0464 14.2022 14.2022 k = 0.5000-0.2887 0.4082 ( 9064 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1960 -17.1960 -17.1945 -17.1945 -14.2386 -14.2386 -14.2164 -14.2164 -14.2142 -14.2142 -3.8804 -3.8804 2.1007 2.1007 3.8310 3.8310 4.5808 4.5808 6.9702 6.9702 7.9909 7.9909 13.0575 13.0575 14.2282 14.2282 k = 0.5000-0.2887 0.4082 ( 9064 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1960 -17.1960 -17.1945 -17.1945 -14.2386 -14.2386 -14.2164 -14.2164 -14.2142 -14.2142 -3.8804 -3.8804 2.1007 2.1007 3.8310 3.8310 4.5808 4.5808 6.9702 6.9702 7.9909 7.9909 13.0575 13.0575 14.2282 14.2282 k = 0.5000-0.2766 0.4168 ( 9064 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1960 -17.1959 -17.1945 -17.1945 -14.2387 -14.2385 -14.2164 -14.2163 -14.2143 -14.2142 -3.8804 -3.8804 2.0916 2.1114 3.8115 3.8467 4.5776 4.5777 6.9764 6.9765 7.9885 8.0037 13.0482 13.0501 14.2082 14.2116 k = 0.5000-0.2646 0.4253 ( 9056 PWs) bands (ev): -70.1218 -70.1218 -40.4620 -40.4620 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1960 -17.1959 -17.1945 -17.1945 -14.2387 -14.2385 -14.2164 -14.2163 -14.2143 -14.2142 -3.8803 -3.8803 2.0840 2.1237 3.7882 3.8585 4.5684 4.5686 6.9949 6.9949 7.9965 8.0268 13.0217 13.0251 14.1537 14.1647 k = 0.5000-0.2526 0.4338 ( 9068 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1960 -17.1959 -17.1945 -17.1945 -14.2388 -14.2384 -14.2164 -14.2163 -14.2143 -14.2142 -3.8802 -3.8801 2.0778 2.1376 3.7614 3.8666 4.5534 4.5536 7.0253 7.0255 8.0151 8.0598 12.9768 12.9808 14.0721 14.0998 k = 0.5000-0.2406 0.4423 ( 9082 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1961 -17.1959 -17.1946 -17.1945 -14.2388 -14.2383 -14.2164 -14.2163 -14.2144 -14.2142 -3.8800 -3.8799 2.0731 2.1532 3.7311 3.8712 4.5331 4.5334 7.0671 7.0678 8.0439 8.1025 12.9117 12.9152 13.9690 14.0298 k = 0.5000-0.2285 0.4508 ( 9086 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1961 -17.1958 -17.1946 -17.1945 -14.2389 -14.2382 -14.2164 -14.2163 -14.2144 -14.2142 -3.8798 -3.8796 2.0696 2.1705 3.6977 3.8726 4.5082 4.5083 7.1197 7.1213 8.0828 8.1544 12.8253 12.8270 13.8446 13.9614 k = 0.5000-0.2165 0.4593 ( 9088 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1961 -17.1958 -17.1946 -17.1945 -14.2389 -14.2382 -14.2164 -14.2163 -14.2145 -14.2142 -3.8795 -3.8793 2.0674 2.1895 3.6615 3.8711 4.4791 4.4794 7.1825 7.1854 8.1314 8.2149 12.7167 12.7174 13.6978 13.7951 k = 0.5000-0.2045 0.4678 ( 9100 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1961 -17.1958 -17.1946 -17.1945 -14.2390 -14.2381 -14.2164 -14.2163 -14.2146 -14.2142 -3.8791 -3.8789 2.0663 2.2103 3.6227 3.8672 4.4464 4.4474 7.2549 7.2593 8.1892 8.2838 12.5864 12.5899 13.5329 13.5968 k = 0.5000-0.1925 0.4763 ( 9100 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1961 -17.1957 -17.1946 -17.1945 -14.2390 -14.2380 -14.2164 -14.2162 -14.2146 -14.2143 -3.8788 -3.8785 2.0663 2.2328 3.5817 3.8614 4.4110 4.4131 7.3361 7.3425 8.2557 8.3603 12.4398 12.4455 13.3572 13.3988 k = 0.5000-0.1804 0.4848 ( 9100 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1961 -17.1957 -17.1947 -17.1946 -14.2390 -14.2379 -14.2164 -14.2162 -14.2147 -14.2143 -3.8783 -3.8781 2.0672 2.2570 3.5389 3.8541 4.3733 4.3771 7.4256 7.4343 8.3304 8.4440 12.2803 12.2876 13.1760 13.2022 k = 0.5000-0.1684 0.4933 ( 9112 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1961 -17.1956 -17.1947 -17.1946 -14.2391 -14.2378 -14.2164 -14.2162 -14.2148 -14.2143 -3.8779 -3.8776 2.0689 2.2829 3.4944 3.8458 4.3341 4.3404 7.5227 7.5341 8.4126 8.5343 12.1115 12.1195 12.9926 13.0074 k = 0.5000-0.1564 0.5018 ( 9116 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1961 -17.1956 -17.1947 -17.1946 -14.2391 -14.2377 -14.2163 -14.2162 -14.2148 -14.2144 -3.8775 -3.8771 2.0714 2.3105 3.4485 3.8371 4.2939 4.3034 7.6269 7.6412 8.5019 8.6308 11.9360 11.9439 12.8088 12.8149 k = 0.5000-0.1443 0.5103 ( 9112 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1961 -17.1956 -17.1947 -17.1946 -14.2391 -14.2376 -14.2163 -14.2162 -14.2149 -14.2144 -3.8770 -3.8766 2.0744 2.3398 3.4015 3.8285 4.2532 4.2669 7.7376 7.7552 8.5974 8.7330 11.7561 11.7631 12.6251 12.6258 k = 0.5000-0.1323 0.5188 ( 9104 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1961 -17.1955 -17.1947 -17.1946 -14.2391 -14.2376 -14.2163 -14.2161 -14.2150 -14.2144 -3.8765 -3.8761 2.0779 2.3708 3.3537 3.8203 4.2125 4.2315 7.8544 7.8756 8.6985 8.8401 11.5734 11.5788 12.4383 12.4443 k = 0.5000-0.1203 0.5273 ( 9104 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1955 -17.1947 -17.1947 -14.2391 -14.2375 -14.2163 -14.2161 -14.2150 -14.2145 -3.8761 -3.8757 2.0816 2.4033 3.3053 3.8131 4.1722 4.1976 7.9767 8.0019 8.8045 8.9518 11.3894 11.3924 12.2552 12.2651 k = 0.5000-0.1083 0.5358 ( 9100 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1954 -17.1948 -17.1947 -14.2391 -14.2374 -14.2163 -14.2161 -14.2151 -14.2145 -3.8756 -3.8752 2.0856 2.4375 3.2563 3.8072 4.1328 4.1657 8.1040 8.1336 8.9144 9.0673 11.2051 11.2052 12.0763 12.0888 k = 0.5000-0.0962 0.5443 ( 9104 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1954 -17.1948 -17.1947 -14.2391 -14.2373 -14.2162 -14.2161 -14.2152 -14.2146 -3.8752 -3.8748 2.0896 2.4731 3.2072 3.8030 4.0946 4.1361 8.2357 8.2705 9.0274 9.1860 11.0177 11.0218 11.9022 11.9161 k = 0.5000-0.0842 0.5528 ( 9100 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1953 -17.1948 -17.1947 -14.2391 -14.2373 -14.2162 -14.2160 -14.2152 -14.2146 -3.8748 -3.8744 2.0935 2.5101 3.1579 3.8008 4.0579 4.1093 8.3713 8.4120 9.1422 9.3068 10.8310 10.8402 11.7340 11.7478 k = 0.5000-0.0722 0.5613 ( 9104 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1953 -17.1948 -17.1948 -14.2391 -14.2372 -14.2162 -14.2160 -14.2153 -14.2146 -3.8745 -3.8740 2.0972 2.5485 3.1088 3.8007 4.0231 4.0856 8.5098 8.5577 9.2572 9.4286 10.6458 10.6615 11.5731 11.5851 k = 0.5000-0.0601 0.5698 ( 9098 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1952 -17.1948 -17.1948 -14.2391 -14.2372 -14.2162 -14.2160 -14.2153 -14.2147 -3.8742 -3.8737 2.1006 2.5880 3.0600 3.8031 3.9904 4.0651 8.6500 8.7070 9.3700 9.5494 10.4628 10.4871 11.4216 11.4297 k = 0.5000-0.0481 0.5784 ( 9100 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0756 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1952 -17.1948 -17.1948 -14.2391 -14.2371 -14.2162 -14.2160 -14.2154 -14.2147 -3.8739 -3.8734 2.1035 2.6284 3.0120 3.8080 3.9601 4.0480 8.7901 8.8591 9.4775 9.6666 10.2830 10.3191 11.2826 11.2844 k = 0.5000-0.0361 0.5869 ( 9100 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0756 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1952 -17.1949 -17.1948 -14.2391 -14.2371 -14.2162 -14.2159 -14.2154 -14.2147 -3.8737 -3.8732 2.1058 2.6693 2.9651 3.8154 3.9326 4.0346 8.9262 9.0124 9.5747 9.7753 10.1082 10.1614 11.1537 11.1608 k = 0.5000-0.0241 0.5954 ( 9098 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0756 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1951 -17.1949 -17.1949 -14.2391 -14.2371 -14.2162 -14.2159 -14.2155 -14.2147 -3.8736 -3.8730 2.1076 2.7096 2.9205 3.8250 3.9085 4.0249 9.0508 9.1632 9.6542 9.8670 9.9431 10.0220 11.0452 11.0630 k = 0.5000-0.0120 0.6039 ( 9098 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0756 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1951 -17.1949 -17.1949 -14.2391 -14.2370 -14.2161 -14.2159 -14.2155 -14.2147 -3.8735 -3.8729 2.1086 2.7457 2.8817 3.8356 3.8892 4.0191 9.1475 9.2985 9.7063 9.7960 9.9182 9.9347 10.9707 10.9983 k = 0.5000-0.0000 0.6124 ( 9076 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1951 -17.1949 -17.1949 -14.2391 -14.2370 -14.2161 -14.2159 -14.2155 -14.2147 -3.8734 -3.8729 2.1090 2.7638 2.8628 3.8415 3.8803 4.0171 9.1864 9.3666 9.7235 9.7251 9.8783 9.9583 10.9436 10.9754 k = 0.5000-0.0000 0.6124 ( 9076 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1951 -17.1949 -17.1949 -14.2391 -14.2370 -14.2161 -14.2159 -14.2155 -14.2147 -3.8734 -3.8729 2.1090 2.7638 2.8628 3.8415 3.8803 4.0171 9.1864 9.3666 9.7235 9.7251 9.8783 9.9583 10.9436 10.9754 k = 0.4926 0.0127 0.6124 ( 9098 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0756 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1951 -17.1949 -17.1949 -14.2391 -14.2370 -14.2162 -14.2159 -14.2155 -14.2147 -3.8737 -3.8732 2.1087 2.7543 2.8719 3.8397 3.8814 4.0253 9.1590 9.3279 9.7020 9.7647 9.9079 9.9598 10.9584 10.9891 k = 0.4853 0.0255 0.6124 ( 9098 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0756 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1951 -17.1949 -17.1948 -14.2391 -14.2371 -14.2162 -14.2158 -14.2155 -14.2147 -3.8743 -3.8738 2.1078 2.7338 2.8905 3.8303 3.8903 4.0480 9.0787 9.2336 9.6773 9.8541 9.9557 9.9783 10.9987 11.0271 k = 0.4779 0.0382 0.6124 ( 9096 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1952 -17.1949 -17.1948 -14.2391 -14.2371 -14.2163 -14.2158 -14.2155 -14.2147 -3.8754 -3.8748 2.1062 2.7104 2.9102 3.8137 3.9108 4.0813 8.9628 9.1103 9.6653 9.9449 9.9692 10.0658 11.0590 11.0848 k = 0.4706 0.0509 0.6124 ( 9106 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0756 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1952 -17.1949 -17.1948 -14.2391 -14.2371 -14.2164 -14.2158 -14.2155 -14.2147 -3.8767 -3.8761 2.1041 2.6868 2.9277 3.7939 3.9412 4.1222 8.8293 8.9721 9.6597 9.9355 10.0884 10.1675 11.1343 11.1584 k = 0.4632 0.0637 0.6124 ( 9105 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0756 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1953 -17.1949 -17.1948 -14.2391 -14.2371 -14.2165 -14.2158 -14.2154 -14.2146 -3.8782 -3.8777 2.1013 2.6642 2.9419 3.7733 3.9802 4.1683 8.6888 8.8275 9.6554 9.9211 10.2159 10.2789 11.2208 11.2444 k = 0.4559 0.0764 0.6124 ( 9101 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1953 -17.1949 -17.1947 -14.2391 -14.2372 -14.2165 -14.2159 -14.2153 -14.2146 -3.8798 -3.8793 2.0982 2.6431 2.9525 3.7531 4.0265 4.2182 8.5472 8.6815 9.6506 9.9056 10.3476 10.3973 11.3160 11.3401 k = 0.4485 0.0891 0.6124 ( 9107 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1954 -17.1948 -17.1947 -14.2392 -14.2372 -14.2166 -14.2159 -14.2152 -14.2146 -3.8816 -3.8811 2.0947 2.6236 2.9600 3.7340 4.0787 4.2704 8.4083 8.5376 9.6449 9.8898 10.4823 10.5211 11.4180 11.4431 k = 0.4412 0.1019 0.6124 ( 9096 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1954 -17.1948 -17.1947 -14.2392 -14.2372 -14.2167 -14.2159 -14.2152 -14.2146 -3.8833 -3.8829 2.0910 2.6059 2.9648 3.7162 4.1354 4.3238 8.2746 8.3983 9.6385 9.8746 10.6191 10.6487 11.5256 11.5516 k = 0.4338 0.1146 0.6124 ( 9102 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1955 -17.1948 -17.1947 -14.2392 -14.2373 -14.2167 -14.2160 -14.2151 -14.2145 -3.8851 -3.8846 2.0872 2.5899 2.9675 3.7000 4.1948 4.3769 8.1483 8.2655 9.6318 9.8602 10.7572 10.7790 11.6376 11.6642 k = 0.4265 0.1274 0.6124 ( 9102 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1955 -17.1948 -17.1947 -14.2392 -14.2373 -14.2168 -14.2160 -14.2150 -14.2145 -3.8867 -3.8863 2.0835 2.5758 2.9685 3.6855 4.2551 4.4282 8.0315 8.1411 9.6252 9.8471 10.8956 10.9110 11.7528 11.7793 k = 0.4191 0.1401 0.6124 ( 9106 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1956 -17.1948 -17.1947 -14.2392 -14.2374 -14.2168 -14.2161 -14.2149 -14.2145 -3.8882 -3.8878 2.0800 2.5636 2.9684 3.6728 4.3146 4.4762 7.9261 8.0268 9.6189 9.8355 11.0330 11.0437 11.8702 11.8958 k = 0.4118 0.1528 0.6124 ( 9099 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1956 -17.1948 -17.1946 -14.2392 -14.2374 -14.2169 -14.2161 -14.2149 -14.2145 -3.8896 -3.8892 2.0769 2.5532 2.9677 3.6620 4.3710 4.5194 7.8339 7.9245 9.6133 9.8255 11.1673 11.1758 11.9882 12.0118 k = 0.4044 0.1656 0.6124 ( 9101 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1957 -17.1948 -17.1946 -14.2392 -14.2374 -14.2169 -14.2161 -14.2148 -14.2145 -3.8907 -3.8903 2.0741 2.5447 2.9666 3.6530 4.4224 4.5563 7.7567 7.8360 9.6084 9.8172 11.2957 11.3049 12.1041 12.1254 k = 0.3971 0.1783 0.6124 ( 9099 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1957 -17.1948 -17.1946 -14.2392 -14.2374 -14.2169 -14.2162 -14.2147 -14.2145 -3.8917 -3.8913 2.0719 2.5381 2.9655 3.6461 4.4663 4.5855 7.6960 7.7633 9.6045 9.8106 11.4148 11.4260 12.2117 12.2343 k = 0.3897 0.1910 0.6124 ( 9097 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1957 -17.1948 -17.1946 -14.2392 -14.2375 -14.2169 -14.2162 -14.2147 -14.2145 -3.8923 -3.8919 2.0703 2.5334 2.9646 3.6411 4.5004 4.6064 7.6529 7.7085 9.6016 9.8059 11.5177 11.5306 12.2980 12.3356 k = 0.3824 0.2038 0.6124 ( 9107 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1957 -17.1948 -17.1946 -14.2392 -14.2375 -14.2170 -14.2162 -14.2146 -14.2146 -3.8928 -3.8924 2.0693 2.5306 2.9640 3.6381 4.5222 4.6187 7.6275 7.6740 9.5999 9.8031 11.5918 11.6053 12.3492 12.4015 k = 0.3750 0.2165 0.6124 ( 9116 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1957 -17.1948 -17.1946 -14.2392 -14.2375 -14.2170 -14.2162 -14.2146 -14.2146 -3.8929 -3.8925 2.0689 2.5296 2.9638 3.6371 4.5298 4.6227 7.6193 7.6621 9.5993 9.8022 11.6196 11.6332 12.3752 12.3759 k = 0.3750 0.2165 0.6124 ( 9116 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1957 -17.1948 -17.1946 -14.2392 -14.2375 -14.2170 -14.2162 -14.2146 -14.2146 -3.8929 -3.8925 2.0689 2.5296 2.9638 3.6371 4.5298 4.6227 7.6193 7.6621 9.5993 9.8022 11.6196 11.6332 12.3752 12.3759 k = 0.3675 0.2122 0.6001 ( 9106 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1958 -17.1948 -17.1946 -14.2392 -14.2375 -14.2171 -14.2162 -14.2146 -14.2146 -3.8971 -3.8967 2.0697 2.5724 2.9063 3.6223 4.5605 4.6532 7.6606 7.7020 9.7832 9.9982 11.5097 11.5198 12.2535 12.2569 k = 0.3600 0.2078 0.5879 ( 9118 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1958 -17.1948 -17.1946 -14.2392 -14.2375 -14.2172 -14.2163 -14.2147 -14.2145 -3.9020 -3.9016 2.0707 2.6162 2.8533 3.6125 4.5940 4.6863 7.7023 7.7421 9.9681 10.1995 11.4039 11.4075 12.1334 12.1409 k = 0.3525 0.2035 0.5756 ( 9114 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1958 -17.1949 -17.1946 -14.2392 -14.2375 -14.2173 -14.2163 -14.2147 -14.2145 -3.9078 -3.9075 2.0721 2.6592 2.8070 3.6081 4.6300 4.7218 7.7444 7.7824 10.1506 10.4054 11.2966 11.3042 12.0155 12.0272 k = 0.3450 0.1992 0.5634 ( 9122 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1959 -17.1949 -17.1946 -14.2393 -14.2375 -14.2174 -14.2164 -14.2147 -14.2145 -3.9146 -3.9142 2.0741 2.6922 2.7773 3.6092 4.6682 4.7595 7.7871 7.8231 10.3247 10.6151 11.1875 11.2145 11.9001 11.9155 k = 0.3375 0.1949 0.5511 ( 9124 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1959 -17.1950 -17.1946 -14.2393 -14.2375 -14.2175 -14.2165 -14.2147 -14.2144 -3.9223 -3.9219 2.0771 2.6872 2.7921 3.6158 4.7085 4.7993 7.8304 7.8642 10.4782 10.8272 11.0810 11.1434 11.7870 11.8056 k = 0.3300 0.1905 0.5389 ( 9122 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1960 -17.1950 -17.1946 -14.2394 -14.2376 -14.2176 -14.2165 -14.2147 -14.2144 -3.9310 -3.9307 2.0814 2.6592 2.8368 3.6280 4.7506 4.8411 7.8743 7.9055 10.5876 10.9684 11.0491 11.1080 11.6765 11.6973 k = 0.3225 0.1862 0.5266 ( 9120 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1960 -17.1950 -17.1946 -14.2394 -14.2376 -14.2177 -14.2166 -14.2147 -14.2143 -3.9408 -3.9405 2.0874 2.6302 2.8894 3.6454 4.7944 4.8845 7.9187 7.9472 10.6254 10.8700 11.1231 11.2572 11.5695 11.5904 k = 0.3150 0.1819 0.5144 ( 9120 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1961 -17.1951 -17.1946 -14.2395 -14.2377 -14.2178 -14.2167 -14.2147 -14.2143 -3.9516 -3.9514 2.0955 2.6050 2.9457 3.6680 4.8397 4.9296 7.9635 7.9889 10.5994 10.7701 11.1615 11.4288 11.4851 11.4895 k = 0.3075 0.1775 0.5021 ( 9128 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1962 -17.1961 -17.1951 -17.1946 -14.2395 -14.2378 -14.2179 -14.2168 -14.2147 -14.2143 -3.9636 -3.9634 2.1060 2.5844 3.0044 3.6955 4.8863 4.9762 8.0085 8.0305 10.5412 10.6727 11.1745 11.3520 11.3819 11.4912 k = 0.3000 0.1732 0.4899 ( 9122 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1962 -17.1962 -17.1952 -17.1946 -14.2396 -14.2379 -14.2180 -14.2169 -14.2147 -14.2143 -3.9766 -3.9764 2.1194 2.5692 3.0653 3.7276 4.9342 5.0241 8.0537 8.0719 10.4709 10.5784 11.1483 11.2516 11.2814 11.4089 k = 0.2925 0.1689 0.4777 ( 9122 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1962 -17.1962 -17.1952 -17.1946 -14.2397 -14.2380 -14.2181 -14.2170 -14.2147 -14.2143 -3.9908 -3.9906 2.1358 2.5594 3.1282 3.7641 4.9831 5.0732 8.0988 8.1126 10.3973 10.4874 11.0952 11.1523 11.1844 11.3246 k = 0.2850 0.1645 0.4654 ( 9132 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1963 -17.1963 -17.1952 -17.1947 -14.2397 -14.2381 -14.2182 -14.2171 -14.2147 -14.2143 -4.0061 -4.0059 2.1556 2.5552 3.1930 3.8047 5.0329 5.1233 8.1435 8.1523 10.3244 10.4000 11.0268 11.0550 11.0927 11.2437 k = 0.2775 0.1602 0.4532 ( 9118 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1963 -17.1963 -17.1953 -17.1947 -14.2398 -14.2383 -14.2182 -14.2172 -14.2147 -14.2143 -4.0224 -4.0223 2.1791 2.5566 3.2595 3.8491 5.0834 5.1743 8.1874 8.1905 10.2544 10.3167 10.9485 10.9599 11.0080 11.1674 k = 0.2700 0.1559 0.4409 ( 9123 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1964 -17.1963 -17.1953 -17.1948 -14.2399 -14.2384 -14.2183 -14.2173 -14.2148 -14.2143 -4.0397 -4.0397 2.2065 2.5638 3.3277 3.8970 5.1346 5.2260 8.2268 8.2301 10.1887 10.2377 10.8641 10.8670 10.9304 11.0959 k = 0.2625 0.1516 0.4287 ( 9131 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1964 -17.1964 -17.1954 -17.1948 -14.2400 -14.2386 -14.2184 -14.2174 -14.2148 -14.2144 -4.0580 -4.0580 2.2380 2.5767 3.3976 3.9482 5.1862 5.2783 8.2605 8.2710 10.1284 10.1636 10.7764 10.7776 10.8578 11.0294 k = 0.2550 0.1472 0.4164 ( 9125 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1965 -17.1964 -17.1954 -17.1949 -14.2401 -14.2387 -14.2184 -14.2175 -14.2149 -14.2144 -4.0773 -4.0773 2.2736 2.5952 3.4690 4.0024 5.2382 5.3310 8.2909 8.3097 10.0744 10.0948 10.6881 10.6914 10.7887 10.9679 k = 0.2475 0.1429 0.4042 ( 9113 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1965 -17.1965 -17.1955 -17.1949 -14.2403 -14.2389 -14.2185 -14.2176 -14.2149 -14.2145 -4.0974 -4.0974 2.3136 2.6193 3.5420 4.0594 5.2903 5.3839 8.3173 8.3453 10.0275 10.0318 10.6022 10.6066 10.7221 10.9115 k = 0.2400 0.1386 0.3919 ( 9119 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1966 -17.1965 -17.1955 -17.1950 -14.2404 -14.2391 -14.2185 -14.2177 -14.2150 -14.2146 -4.1183 -4.1182 2.3579 2.6489 3.6164 4.1189 5.3425 5.4370 8.3390 8.3772 9.9752 9.9885 10.5188 10.5238 10.6577 10.8601 k = 0.2325 0.1342 0.3797 ( 9129 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1966 -17.1966 -17.1956 -17.1951 -14.2405 -14.2393 -14.2186 -14.2178 -14.2151 -14.2147 -4.1399 -4.1398 2.4066 2.6839 3.6921 4.1807 5.3946 5.4900 8.3554 8.4045 9.9256 9.9579 10.4378 10.4433 10.5948 10.8133 k = 0.2250 0.1299 0.3674 ( 9121 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1967 -17.1967 -17.1957 -17.1952 -14.2406 -14.2395 -14.2186 -14.2179 -14.2152 -14.2147 -4.1621 -4.1620 2.4597 2.7243 3.7691 4.2446 5.4465 5.5429 8.3657 8.4263 9.8835 9.9363 10.3593 10.3652 10.5330 10.7704 k = 0.2175 0.1256 0.3552 ( 9121 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1967 -17.1967 -17.1957 -17.1953 -14.2408 -14.2397 -14.2186 -14.2180 -14.2153 -14.2149 -4.1848 -4.1846 2.5173 2.7698 3.8473 4.3104 5.4981 5.5954 8.3697 8.4419 9.8491 9.9237 10.2834 10.2898 10.4717 10.7302 k = 0.2100 0.1212 0.3429 ( 9135 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1968 -17.1968 -17.1958 -17.1953 -14.2409 -14.2399 -14.2187 -14.2180 -14.2154 -14.2150 -4.2079 -4.2077 2.5791 2.8202 3.9267 4.3777 5.5492 5.6475 8.3670 8.4506 9.8225 9.9199 10.2099 10.2171 10.4105 10.6908 k = 0.2025 0.1169 0.3307 ( 9145 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1968 -17.1968 -17.1959 -17.1954 -14.2411 -14.2401 -14.2187 -14.2181 -14.2155 -14.2151 -4.2313 -4.2311 2.6451 2.8754 4.0071 4.4464 5.5999 5.6989 8.3579 8.4522 9.8033 9.9243 10.1389 10.1476 10.3491 10.6497 k = 0.1950 0.1126 0.3184 ( 9145 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1969 -17.1969 -17.1959 -17.1955 -14.2412 -14.2404 -14.2187 -14.2182 -14.2156 -14.2152 -4.2549 -4.2547 2.7153 2.9352 4.0884 4.5163 5.6501 5.7497 8.3427 8.4464 9.7907 9.9348 10.0705 10.0824 10.2874 10.6059 k = 0.1875 0.1083 0.3062 ( 9129 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1969 -17.1969 -17.1960 -17.1956 -14.2414 -14.2406 -14.2187 -14.2182 -14.2157 -14.2154 -4.2786 -4.2784 2.7894 2.9994 4.1707 4.5871 5.6997 5.7998 8.3217 8.4336 9.7834 9.9449 10.0047 10.0271 10.2255 10.5601 k = 0.1800 0.1039 0.2939 ( 9137 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1970 -17.1970 -17.1961 -17.1958 -14.2415 -14.2408 -14.2187 -14.2183 -14.2159 -14.2155 -4.3022 -4.3021 2.8673 3.0676 4.2538 4.6585 5.7488 5.8490 8.2957 8.4142 9.7796 9.9257 9.9414 10.0090 10.1639 10.5149 k = 0.1725 0.0996 0.2817 ( 9129 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1971 -17.1970 -17.1962 -17.1959 -14.2417 -14.2410 -14.2187 -14.2183 -14.2160 -14.2157 -4.3258 -4.3257 2.9488 3.1395 4.3377 4.7305 5.7973 5.8973 8.2652 8.3888 9.7770 9.8754 9.8806 10.0268 10.1045 10.4725 k = 0.1650 0.0953 0.2694 ( 9145 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1971 -17.1971 -17.1963 -17.1960 -14.2418 -14.2412 -14.2187 -14.2184 -14.2162 -14.2159 -4.3492 -4.3490 3.0336 3.2149 4.4223 4.8026 5.8454 5.9446 8.2309 8.3580 9.7733 9.8204 9.8225 10.0267 10.0732 10.4344 k = 0.1575 0.0909 0.2572 ( 9133 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1972 -17.1971 -17.1964 -17.1961 -14.2420 -14.2415 -14.2187 -14.2184 -14.2163 -14.2160 -4.3722 -4.3721 3.1215 3.2934 4.5076 4.8747 5.8931 5.9911 8.1933 8.3227 9.7663 9.7663 9.7669 9.9729 10.0984 10.4013 k = 0.1500 0.0866 0.2449 ( 9121 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1972 -17.1971 -17.1964 -17.1962 -14.2421 -14.2417 -14.2187 -14.2184 -14.2165 -14.2162 -4.3949 -4.3948 3.2122 3.3745 4.5936 4.9467 5.9406 6.0366 8.1530 8.2833 9.7138 9.7141 9.7544 9.9139 10.1287 10.3726 k = 0.1425 0.0823 0.2327 ( 9121 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1972 -17.1972 -17.1965 -17.1963 -14.2423 -14.2419 -14.2187 -14.2185 -14.2167 -14.2164 -4.4170 -4.4169 3.3052 3.4578 4.6803 5.0183 5.9879 6.0813 8.1102 8.2404 9.6633 9.6643 9.7366 9.8553 10.1557 10.3461 k = 0.1350 0.0779 0.2205 ( 9115 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1973 -17.1972 -17.1966 -17.1964 -14.2425 -14.2421 -14.2187 -14.2185 -14.2168 -14.2166 -4.4385 -4.4384 3.4001 3.5429 4.7678 5.0894 6.0351 6.1251 8.0652 8.1943 9.6154 9.6168 9.7131 9.7977 10.1755 10.3188 k = 0.1275 0.0736 0.2082 ( 9137 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1973 -17.1973 -17.1967 -17.1965 -14.2426 -14.2423 -14.2187 -14.2185 -14.2170 -14.2167 -4.4594 -4.4593 3.4965 3.6291 4.8561 5.1601 6.0823 6.1681 8.0182 8.1452 9.5700 9.5718 9.6845 9.7415 10.1846 10.2863 k = 0.1200 0.0693 0.1960 ( 9139 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1974 -17.1973 -17.1968 -17.1966 -14.2428 -14.2425 -14.2187 -14.2185 -14.2171 -14.2169 -4.4795 -4.4794 3.5938 3.7158 4.9453 5.2303 6.1296 6.2103 7.9692 8.0931 9.5272 9.5293 9.6517 9.6869 10.1794 10.2447 k = 0.1125 0.0650 0.1837 ( 9135 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1974 -17.1973 -17.1969 -17.1967 -14.2429 -14.2427 -14.2187 -14.2186 -14.2173 -14.2171 -4.4988 -4.4987 3.6913 3.8023 5.0358 5.3002 6.1770 6.2517 7.9180 8.0380 9.4870 9.4894 9.6160 9.6340 10.1569 10.1908 k = 0.1050 0.0606 0.1715 ( 9137 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1974 -17.1974 -17.1970 -17.1968 -14.2431 -14.2429 -14.2186 -14.2186 -14.2174 -14.2172 -4.5171 -4.5171 3.7882 3.8879 5.1278 5.3702 6.2244 6.2925 7.8645 7.9795 9.4492 9.4520 9.5783 9.5831 10.1159 10.1237 k = 0.0975 0.0563 0.1592 ( 9149 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1975 -17.1974 -17.1970 -17.1969 -14.2432 -14.2431 -14.2186 -14.2186 -14.2176 -14.2174 -4.5345 -4.5344 3.8838 3.9718 5.2214 5.4405 6.2716 6.3324 7.8084 7.9173 9.4140 9.4171 9.5342 9.5395 10.0443 10.0568 k = 0.0900 0.0520 0.1470 ( 9143 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1975 -17.1974 -17.1971 -17.1970 -14.2433 -14.2432 -14.2186 -14.2186 -14.2177 -14.2175 -4.5508 -4.5508 3.9771 4.0532 5.3171 5.5119 6.3184 6.3715 7.7492 7.8511 9.3814 9.3847 9.4876 9.5003 9.9556 9.9825 k = 0.0825 0.0476 0.1347 ( 9155 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1975 -17.1975 -17.1972 -17.1971 -14.2435 -14.2434 -14.2186 -14.2186 -14.2179 -14.2177 -4.5661 -4.5660 4.0671 4.1312 5.4151 5.5850 6.3645 6.4096 7.6865 7.7801 9.3512 9.3548 9.4435 9.4614 9.8614 9.8972 k = 0.0750 0.0433 0.1225 ( 9165 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1975 -17.1973 -17.1972 -14.2436 -14.2435 -14.2186 -14.2186 -14.2180 -14.2178 -4.5801 -4.5801 4.1526 4.2051 5.5159 5.6607 6.4093 6.4465 7.6197 7.7040 9.3234 9.3274 9.4019 9.4233 9.7656 9.8054 k = 0.0675 0.0390 0.1102 ( 9161 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1975 -17.1973 -17.1973 -14.2437 -14.2436 -14.2186 -14.2186 -14.2181 -14.2180 -4.5930 -4.5930 4.2327 4.2740 5.6195 5.7397 6.4524 6.4819 7.5483 7.6223 9.2981 9.3024 9.3632 9.3864 9.6718 9.7119 k = 0.0600 0.0346 0.0980 ( 9173 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1975 -17.1974 -17.1974 -14.2438 -14.2438 -14.2186 -14.2186 -14.2182 -14.2181 -4.6047 -4.6047 4.3061 4.3372 5.7262 5.8228 6.4932 6.5156 7.4717 7.5347 9.2752 9.2797 9.3277 9.3513 9.5832 9.6205 k = 0.0525 0.0303 0.0857 ( 9177 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1975 -17.1974 -17.1974 -14.2439 -14.2439 -14.2186 -14.2186 -14.2183 -14.2182 -4.6150 -4.6150 4.3721 4.3942 5.8359 5.9106 6.5309 6.5471 7.3894 7.4411 9.2545 9.2592 9.2956 9.3182 9.5024 9.5347 k = 0.0450 0.0260 0.0735 ( 9185 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1976 -17.1975 -17.1975 -14.2440 -14.2440 -14.2186 -14.2186 -14.2184 -14.2183 -4.6241 -4.6241 4.4299 4.4446 5.9486 6.0037 6.5651 6.5761 7.3011 7.3415 9.2362 9.2408 9.2672 9.2875 9.4313 9.4573 k = 0.0375 0.0217 0.0612 ( 9205 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1976 -17.1975 -17.1975 -14.2441 -14.2440 -14.2186 -14.2186 -14.2184 -14.2184 -4.6318 -4.6318 4.4790 4.4878 6.0640 6.1021 6.5951 6.6018 7.2069 7.2365 9.2200 9.2240 9.2429 9.2592 9.3715 9.3905 k = 0.0300 0.0173 0.0490 ( 9217 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1976 -17.1976 -17.1976 -14.2441 -14.2441 -14.2186 -14.2186 -14.2185 -14.2184 -4.6382 -4.6382 4.5190 4.5236 6.1815 6.2058 6.6203 6.6240 7.1068 7.1267 9.2060 9.2089 9.2225 9.2337 9.3243 9.3362 k = 0.0225 0.0130 0.0367 ( 9215 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1976 -17.1976 -17.1976 -14.2442 -14.2442 -14.2186 -14.2186 -14.2185 -14.2185 -4.6431 -4.6431 4.5498 4.5519 6.3007 6.3141 6.6403 6.6420 7.0013 7.0129 9.1943 9.1959 9.2055 9.2112 9.2899 9.2957 k = 0.0150 0.0087 0.0245 ( 9203 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1976 -17.1976 -17.1976 -14.2442 -14.2442 -14.2186 -14.2186 -14.2186 -14.2185 -4.6467 -4.6467 4.5717 4.5723 6.4206 6.4265 6.6548 6.6553 6.8911 6.8965 9.1853 9.1859 9.1914 9.1932 9.2673 9.2691 k = 0.0075 0.0043 0.0122 ( 9191 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1976 -17.1976 -17.1976 -14.2442 -14.2442 -14.2186 -14.2186 -14.2186 -14.2186 -4.6488 -4.6488 4.5846 4.5847 6.5405 6.5420 6.6635 6.6636 6.7770 6.7784 9.1796 9.1797 9.1813 9.1816 9.2547 9.2549 k = 0.0000 0.0000 0.0000 ( 9185 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1976 -17.1976 -17.1976 -14.2442 -14.2442 -14.2186 -14.2186 -14.2186 -14.2186 -4.6495 -4.6495 4.5888 4.5888 6.6531 6.6531 6.6664 6.6664 6.6664 6.6664 9.1776 9.1776 9.1776 9.1776 9.2506 9.2506 k = 0.0000 0.0000 0.0000 ( 9185 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1976 -17.1976 -17.1976 -14.2442 -14.2442 -14.2186 -14.2186 -14.2186 -14.2186 -4.6495 -4.6495 4.5888 4.5888 6.6531 6.6531 6.6664 6.6664 6.6664 6.6664 9.1776 9.1776 9.1776 9.1776 9.2506 9.2506 k = 0.0122 0.0070 0.0050 ( 9191 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1976 -17.1976 -17.1976 -14.2442 -14.2442 -14.2186 -14.2186 -14.2186 -14.2186 -4.6488 -4.6488 4.5847 4.5847 6.5414 6.5414 6.6643 6.6644 6.7768 6.7768 9.1804 9.1804 9.1807 9.1807 9.2547 9.2547 k = 0.0244 0.0141 0.0100 ( 9209 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1976 -17.1976 -17.1976 -14.2442 -14.2442 -14.2186 -14.2186 -14.2186 -14.2185 -4.6467 -4.6467 4.5721 4.5721 6.4234 6.4234 6.6583 6.6584 6.8907 6.8907 9.1885 9.1885 9.1900 9.1901 9.2673 9.2673 k = 0.0366 0.0211 0.0149 ( 9209 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1976 -17.1976 -17.1976 -14.2442 -14.2442 -14.2186 -14.2186 -14.2185 -14.2185 -4.6432 -4.6432 4.5510 4.5510 6.3067 6.3067 6.6484 6.6486 7.0005 7.0005 9.2017 9.2017 9.2053 9.2054 9.2887 9.2887 k = 0.0488 0.0282 0.0199 ( 9209 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1976 -17.1976 -17.1976 -14.2441 -14.2441 -14.2186 -14.2186 -14.2185 -14.2184 -4.6383 -4.6383 4.5213 4.5213 6.1926 6.1926 6.6349 6.6351 7.1047 7.1047 9.2193 9.2193 9.2263 9.2264 9.3198 9.3198 k = 0.0610 0.0352 0.0249 ( 9212 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1976 -17.1975 -17.1975 -14.2441 -14.2441 -14.2186 -14.2186 -14.2184 -14.2184 -4.6320 -4.6320 4.4830 4.4830 6.0823 6.0823 6.6180 6.6182 7.2020 7.2020 9.2409 9.2409 9.2524 9.2525 9.3611 9.3611 k = 0.0732 0.0422 0.0299 ( 9185 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1976 -17.1975 -17.1975 -14.2440 -14.2440 -14.2186 -14.2186 -14.2183 -14.2183 -4.6243 -4.6243 4.4358 4.4358 5.9768 5.9768 6.5979 6.5982 7.2912 7.2912 9.2661 9.2661 9.2830 9.2832 9.4130 9.4130 k = 0.0854 0.0493 0.0349 ( 9179 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1976 -17.1974 -17.1974 -14.2439 -14.2439 -14.2186 -14.2186 -14.2183 -14.2182 -4.6154 -4.6154 4.3799 4.3799 5.8768 5.8768 6.5751 6.5754 7.3715 7.3715 9.2944 9.2944 9.3176 9.3178 9.4755 9.4755 k = 0.0976 0.0563 0.0398 ( 9161 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1975 -17.1974 -17.1974 -14.2438 -14.2438 -14.2186 -14.2186 -14.2182 -14.2180 -4.6051 -4.6051 4.3155 4.3155 5.7830 5.7830 6.5500 6.5503 7.4422 7.4422 9.3257 9.3257 9.3551 9.3555 9.5484 9.5484 k = 0.1098 0.0634 0.0448 ( 9170 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1975 -17.1973 -17.1973 -14.2437 -14.2437 -14.2186 -14.2186 -14.2180 -14.2179 -4.5936 -4.5936 4.2429 4.2429 5.6957 5.6957 6.5228 6.5231 7.5032 7.5032 9.3592 9.3592 9.3949 9.3954 9.6312 9.6312 k = 0.1220 0.0704 0.0498 ( 9152 PWs) bands (ev): -70.1218 -70.1218 -40.4622 -40.4622 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1975 -17.1972 -17.1972 -14.2436 -14.2436 -14.2187 -14.2187 -14.2179 -14.2178 -4.5808 -4.5808 4.1627 4.1627 5.6149 5.6149 6.4939 6.4943 7.5547 7.5547 9.3946 9.3946 9.4358 9.4364 9.7228 9.7228 k = 0.1341 0.0774 0.0548 ( 9150 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1975 -17.1971 -17.1971 -14.2434 -14.2434 -14.2187 -14.2187 -14.2178 -14.2176 -4.5669 -4.5669 4.0757 4.0757 5.5405 5.5405 6.4637 6.4641 7.5971 7.5971 9.4311 9.4311 9.4768 9.4775 9.8222 9.8222 k = 0.1463 0.0845 0.0597 ( 9138 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1975 -17.1974 -17.1971 -17.1971 -14.2433 -14.2433 -14.2187 -14.2187 -14.2176 -14.2175 -4.5519 -4.5519 3.9829 3.9829 5.4721 5.4721 6.4325 6.4329 7.6310 7.6310 9.4680 9.4680 9.5167 9.5176 9.9279 9.9279 k = 0.1585 0.0915 0.0647 ( 9135 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1975 -17.1974 -17.1970 -17.1970 -14.2431 -14.2431 -14.2187 -14.2187 -14.2175 -14.2173 -4.5358 -4.5358 3.8853 3.8853 5.4093 5.4093 6.4006 6.4009 7.6574 7.6574 9.5043 9.5043 9.5543 9.5553 10.0383 10.0383 k = 0.1707 0.0986 0.0697 ( 9135 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1975 -17.1974 -17.1969 -17.1969 -14.2430 -14.2430 -14.2187 -14.2187 -14.2173 -14.2171 -4.5188 -4.5188 3.7838 3.7838 5.3514 5.3514 6.3682 6.3686 7.6770 7.6770 9.5390 9.5390 9.5884 9.5896 10.1518 10.1518 k = 0.1829 0.1056 0.0747 ( 9138 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1975 -17.1974 -17.1968 -17.1968 -14.2428 -14.2428 -14.2188 -14.2188 -14.2171 -14.2170 -4.5008 -4.5008 3.6796 3.6796 5.2980 5.2980 6.3357 6.3360 7.6909 7.6909 9.5713 9.5713 9.6179 9.6192 10.2666 10.2666 k = 0.1951 0.1127 0.0797 ( 9150 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1975 -17.1973 -17.1967 -17.1967 -14.2427 -14.2427 -14.2188 -14.2188 -14.2170 -14.2168 -4.4819 -4.4819 3.5736 3.5736 5.2485 5.2485 6.3032 6.3035 7.6998 7.6998 9.6000 9.6000 9.6418 9.6433 10.3810 10.3810 k = 0.2073 0.1197 0.0846 ( 9150 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1974 -17.1973 -17.1966 -17.1966 -14.2425 -14.2425 -14.2188 -14.2188 -14.2168 -14.2166 -4.4623 -4.4623 3.4665 3.4665 5.2025 5.2025 6.2709 6.2712 7.7044 7.7044 9.6243 9.6243 9.6594 9.6610 10.4930 10.4930 k = 0.2195 0.1267 0.0896 ( 9141 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1974 -17.1973 -17.1965 -17.1965 -14.2423 -14.2423 -14.2188 -14.2188 -14.2166 -14.2164 -4.4420 -4.4420 3.3594 3.3594 5.1596 5.1596 6.2390 6.2393 7.7055 7.7055 9.6436 9.6436 9.6703 9.6720 10.6011 10.6011 k = 0.2317 0.1338 0.0946 ( 9111 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1974 -17.1972 -17.1963 -17.1963 -14.2421 -14.2421 -14.2188 -14.2188 -14.2164 -14.2162 -4.4212 -4.4212 3.2527 3.2527 5.1195 5.1195 6.2077 6.2080 7.7038 7.7038 9.6572 9.6572 9.6745 9.6762 10.7037 10.7037 k = 0.2439 0.1408 0.0996 ( 9108 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1973 -17.1972 -17.1962 -17.1962 -14.2420 -14.2420 -14.2189 -14.2189 -14.2162 -14.2160 -4.3998 -4.3998 3.1473 3.1473 5.0818 5.0818 6.1772 6.1774 7.6996 7.6996 9.6651 9.6651 9.6723 9.6740 10.7994 10.7994 k = 0.2561 0.1479 0.1046 ( 9120 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1973 -17.1972 -17.1961 -17.1961 -14.2418 -14.2418 -14.2189 -14.2189 -14.2160 -14.2158 -4.3781 -4.3781 3.0435 3.0435 5.0465 5.0465 6.1474 6.1477 7.6936 7.6936 9.6643 9.6660 9.6674 9.6674 10.8874 10.8874 k = 0.2683 0.1549 0.1095 ( 9132 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1973 -17.1972 -17.1960 -17.1960 -14.2416 -14.2416 -14.2189 -14.2189 -14.2158 -14.2156 -4.3562 -4.3562 2.9420 2.9420 5.0132 5.0132 6.1187 6.1189 7.6860 7.6860 9.6513 9.6530 9.6644 9.6644 10.9669 10.9669 k = 0.2805 0.1619 0.1145 ( 9126 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1973 -17.1971 -17.1959 -17.1959 -14.2415 -14.2415 -14.2189 -14.2189 -14.2156 -14.2154 -4.3341 -4.3341 2.8432 2.8432 4.9820 4.9820 6.0909 6.0912 7.6774 7.6774 9.6342 9.6359 9.6569 9.6569 11.0377 11.0377 k = 0.2927 0.1690 0.1195 ( 9132 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1972 -17.1971 -17.1958 -17.1958 -14.2413 -14.2413 -14.2189 -14.2189 -14.2154 -14.2152 -4.3121 -4.3121 2.7474 2.7474 4.9527 4.9527 6.0644 6.0646 7.6679 7.6679 9.6139 9.6155 9.6455 9.6455 11.0994 11.0994 k = 0.3049 0.1760 0.1245 ( 9144 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1972 -17.1971 -17.1957 -17.1957 -14.2411 -14.2411 -14.2190 -14.2190 -14.2152 -14.2151 -4.2902 -4.2902 2.6551 2.6551 4.9251 4.9251 6.0390 6.0392 7.6579 7.6579 9.5912 9.5927 9.6310 9.6310 11.1520 11.1520 k = 0.3171 0.1831 0.1294 ( 9120 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1972 -17.1971 -17.1956 -17.1956 -14.2410 -14.2410 -14.2190 -14.2190 -14.2151 -14.2149 -4.2686 -4.2686 2.5666 2.5666 4.8994 4.8994 6.0149 6.0151 7.6475 7.6475 9.5670 9.5684 9.6142 9.6142 11.1958 11.1958 k = 0.3293 0.1901 0.1344 ( 9114 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1972 -17.1971 -17.1955 -17.1955 -14.2408 -14.2408 -14.2190 -14.2190 -14.2149 -14.2147 -4.2474 -4.2474 2.4822 2.4822 4.8753 4.8753 5.9921 5.9923 7.6370 7.6370 9.5420 9.5433 9.5958 9.5958 11.2313 11.2313 k = 0.3415 0.1971 0.1394 ( 9114 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1971 -17.1970 -17.1954 -17.1954 -14.2407 -14.2407 -14.2190 -14.2190 -14.2147 -14.2145 -4.2268 -4.2268 2.4022 2.4022 4.8530 4.8530 5.9708 5.9709 7.6266 7.6266 9.5167 9.5179 9.5765 9.5765 11.2592 11.2592 k = 0.3537 0.2042 0.1444 ( 9120 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1971 -17.1970 -17.1953 -17.1953 -14.2405 -14.2405 -14.2190 -14.2190 -14.2145 -14.2144 -4.2069 -4.2069 2.3270 2.3270 4.8323 4.8323 5.9509 5.9510 7.6165 7.6165 9.4917 9.4928 9.5568 9.5568 11.2808 11.2808 k = 0.3659 0.2112 0.1494 ( 9132 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1971 -17.1970 -17.1952 -17.1952 -14.2404 -14.2404 -14.2190 -14.2190 -14.2144 -14.2143 -4.1879 -4.1879 2.2567 2.2567 4.8133 4.8133 5.9324 5.9325 7.6067 7.6067 9.4675 9.4685 9.5373 9.5373 11.2970 11.2970 k = 0.3780 0.2183 0.1543 ( 9132 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1971 -17.1970 -17.1952 -17.1952 -14.2403 -14.2403 -14.2190 -14.2190 -14.2142 -14.2141 -4.1699 -4.1699 2.1916 2.1916 4.7959 4.7959 5.9155 5.9156 7.5974 7.5974 9.4444 9.4453 9.5183 9.5183 11.3090 11.3090 k = 0.3902 0.2253 0.1593 ( 9138 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1971 -17.1970 -17.1951 -17.1951 -14.2402 -14.2402 -14.2191 -14.2191 -14.2141 -14.2140 -4.1531 -4.1531 2.1320 2.1320 4.7802 4.7802 5.9001 5.9001 7.5887 7.5887 9.4227 9.4235 9.5003 9.5003 11.3177 11.3177 k = 0.4024 0.2323 0.1643 ( 9129 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1970 -17.1970 -17.1950 -17.1950 -14.2401 -14.2401 -14.2191 -14.2191 -14.2140 -14.2139 -4.1377 -4.1377 2.0780 2.0780 4.7662 4.7662 5.8862 5.8863 7.5807 7.5807 9.4028 9.4035 9.4834 9.4834 11.3238 11.3238 k = 0.4146 0.2394 0.1693 ( 9126 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1970 -17.1969 -17.1949 -17.1949 -14.2400 -14.2400 -14.2191 -14.2191 -14.2139 -14.2138 -4.1236 -4.1236 2.0299 2.0299 4.7538 4.7538 5.8740 5.8740 7.5734 7.5734 9.3847 9.3853 9.4681 9.4681 11.3281 11.3281 k = 0.4268 0.2464 0.1743 ( 9102 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1970 -17.1969 -17.1949 -17.1949 -14.2399 -14.2399 -14.2191 -14.2191 -14.2138 -14.2137 -4.1112 -4.1112 1.9878 1.9878 4.7430 4.7430 5.8633 5.8634 7.5670 7.5670 9.3687 9.3693 9.4544 9.4544 11.3309 11.3309 k = 0.4390 0.2535 0.1792 ( 9111 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1970 -17.1969 -17.1948 -17.1948 -14.2398 -14.2398 -14.2191 -14.2191 -14.2137 -14.2136 -4.1005 -4.1005 1.9519 1.9519 4.7339 4.7339 5.8543 5.8543 7.5615 7.5615 9.3550 9.3554 9.4426 9.4426 11.3327 11.3327 k = 0.4512 0.2605 0.1842 ( 9102 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1970 -17.1969 -17.1948 -17.1948 -14.2398 -14.2398 -14.2191 -14.2191 -14.2136 -14.2135 -4.0915 -4.0915 1.9223 1.9223 4.7264 4.7264 5.8468 5.8469 7.5569 7.5569 9.3436 9.3440 9.4328 9.4328 11.3338 11.3338 k = 0.4634 0.2676 0.1892 ( 9108 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1970 -17.1969 -17.1948 -17.1948 -14.2397 -14.2397 -14.2191 -14.2191 -14.2135 -14.2135 -4.0845 -4.0845 1.8992 1.8992 4.7206 4.7206 5.8411 5.8411 7.5533 7.5533 9.3347 9.3350 9.4251 9.4251 11.3345 11.3345 k = 0.4756 0.2746 0.1942 ( 9108 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1969 -17.1969 -17.1948 -17.1948 -14.2397 -14.2397 -14.2191 -14.2191 -14.2135 -14.2135 -4.0794 -4.0794 1.8826 1.8826 4.7164 4.7164 5.8369 5.8370 7.5508 7.5508 9.3283 9.3285 9.4195 9.4195 11.3348 11.3348 k = 0.4878 0.2816 0.1991 ( 9120 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1969 -17.1969 -17.1947 -17.1947 -14.2397 -14.2397 -14.2191 -14.2191 -14.2135 -14.2135 -4.0764 -4.0764 1.8726 1.8726 4.7140 4.7140 5.8345 5.8345 7.5492 7.5492 9.3245 9.3246 9.4161 9.4161 11.3350 11.3350 k = 0.5000 0.2887 0.2041 ( 9138 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1969 -17.1969 -17.1947 -17.1947 -14.2397 -14.2397 -14.2191 -14.2191 -14.2135 -14.2135 -4.0753 -4.0753 1.8693 1.8693 4.7131 4.7131 5.8336 5.8336 7.5487 7.5487 9.3232 9.3232 9.4150 9.4150 11.3350 11.3350 k = 0.5000 0.2887 0.2041 ( 9138 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1969 -17.1969 -17.1947 -17.1947 -14.2397 -14.2397 -14.2191 -14.2191 -14.2135 -14.2135 -4.0753 -4.0753 1.8693 1.8693 4.7131 4.7131 5.8336 5.8336 7.5487 7.5487 9.3232 9.3232 9.4150 9.4150 11.3350 11.3350 k = 0.5043 0.2762 0.2112 ( 9115 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1969 -17.1969 -17.1948 -17.1947 -14.2397 -14.2396 -14.2191 -14.2191 -14.2135 -14.2135 -4.0749 -4.0749 1.8652 1.8753 4.6941 4.7232 5.8255 5.8257 7.5497 7.5674 9.3236 9.3236 9.4162 9.4168 11.3422 11.3438 k = 0.5086 0.2638 0.2182 ( 9104 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1969 -17.1969 -17.1948 -17.1947 -14.2398 -14.2395 -14.2191 -14.2190 -14.2135 -14.2135 -4.0737 -4.0737 1.8630 1.8832 4.6663 4.7245 5.8014 5.8028 7.5702 7.6044 9.3232 9.3233 9.4227 9.4238 11.3650 11.3684 k = 0.5129 0.2513 0.2252 ( 9096 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1969 -17.1969 -17.1948 -17.1947 -14.2398 -14.2395 -14.2191 -14.2190 -14.2135 -14.2135 -4.0716 -4.0716 1.8627 1.8932 4.6297 4.7171 5.7631 5.7675 7.6082 7.6566 9.3186 9.3193 9.4386 9.4399 11.4021 11.4079 k = 0.5172 0.2389 0.2323 ( 9099 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1969 -17.1969 -17.1948 -17.1947 -14.2398 -14.2394 -14.2191 -14.2189 -14.2135 -14.2135 -4.0688 -4.0688 1.8641 1.9051 4.5845 4.7012 5.7131 5.7225 7.6605 7.7201 9.3088 9.3110 9.4664 9.4680 11.4520 11.4608 k = 0.5216 0.2265 0.2393 ( 9103 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1969 -17.1969 -17.1948 -17.1947 -14.2398 -14.2393 -14.2191 -14.2188 -14.2135 -14.2135 -4.0652 -4.0652 1.8672 1.9190 4.5312 4.6771 5.6544 5.6707 7.7231 7.7907 9.2961 9.3012 9.5058 9.5077 11.5123 11.5251 k = 0.5259 0.2140 0.2464 ( 9098 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1968 -17.1968 -17.1948 -17.1946 -14.2398 -14.2392 -14.2190 -14.2188 -14.2136 -14.2136 -4.0608 -4.0608 1.8719 1.9349 4.4703 4.6451 5.5901 5.6146 7.7917 7.8636 9.2839 9.2938 9.5558 9.5581 11.5802 11.5985 k = 0.5302 0.2016 0.2534 ( 9099 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1968 -17.1968 -17.1949 -17.1946 -14.2398 -14.2391 -14.2190 -14.2187 -14.2136 -14.2136 -4.0557 -4.0557 1.8782 1.9529 4.4025 4.6057 5.5225 5.5560 7.8617 7.9343 9.2760 9.2932 9.6154 9.6183 11.6524 11.6778 k = 0.5345 0.1891 0.2604 ( 9097 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1968 -17.1968 -17.1949 -17.1946 -14.2398 -14.2390 -14.2189 -14.2186 -14.2136 -14.2136 -4.0500 -4.0500 1.8859 1.9729 4.3285 4.5594 5.4538 5.4965 7.9288 7.9982 9.2763 9.3035 9.6840 9.6875 11.7240 11.7586 k = 0.5388 0.1767 0.2675 ( 9103 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1967 -17.1967 -17.1949 -17.1946 -14.2398 -14.2389 -14.2189 -14.2185 -14.2137 -14.2137 -4.0436 -4.0435 1.8950 1.9948 4.2493 4.5069 5.3855 5.4370 7.9886 8.0512 9.2884 9.3284 9.7609 9.7651 11.7887 11.8339 k = 0.5431 0.1642 0.2745 ( 9103 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1967 -17.1967 -17.1949 -17.1946 -14.2398 -14.2388 -14.2188 -14.2184 -14.2137 -14.2137 -4.0366 -4.0365 1.9053 2.0188 4.1657 4.4491 5.3187 5.3783 8.0375 8.0902 9.3154 9.3708 9.8456 9.8507 11.8375 11.8909 k = 0.5474 0.1518 0.2816 ( 9097 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1966 -17.1966 -17.1949 -17.1946 -14.2398 -14.2387 -14.2187 -14.2183 -14.2138 -14.2138 -4.0290 -4.0290 1.9166 2.0447 4.0786 4.3870 5.2541 5.3207 8.0729 8.1140 9.3594 9.4318 9.9378 9.9437 11.8592 11.9087 k = 0.5517 0.1394 0.2886 ( 9101 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1966 -17.1966 -17.1949 -17.1946 -14.2398 -14.2386 -14.2186 -14.2181 -14.2138 -14.2138 -4.0210 -4.0210 1.9288 2.0726 3.9891 4.3216 5.1920 5.2646 8.0939 8.1228 9.4208 9.5108 10.0369 10.0439 11.8442 11.8705 k = 0.5560 0.1269 0.2956 ( 9100 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1965 -17.1965 -17.1949 -17.1946 -14.2397 -14.2385 -14.2186 -14.2180 -14.2139 -14.2139 -4.0126 -4.0125 1.9418 2.1024 3.8980 4.2542 5.1327 5.2102 8.1011 8.1185 9.4985 9.6056 10.1425 10.1506 11.7863 11.7910 k = 0.5603 0.1145 0.3027 ( 9098 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1965 -17.1964 -17.1950 -17.1946 -14.2397 -14.2384 -14.2185 -14.2179 -14.2139 -14.2139 -4.0038 -4.0037 1.9552 2.1339 3.8062 4.1858 5.0762 5.1574 8.0964 8.1037 9.5900 9.7137 10.2541 10.2635 11.6772 11.7071 k = 0.5647 0.1020 0.3097 ( 9104 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1964 -17.1964 -17.1950 -17.1946 -14.2396 -14.2382 -14.2184 -14.2177 -14.2140 -14.2140 -3.9948 -3.9947 1.9689 2.1673 3.7143 4.1177 5.0223 5.1066 8.0807 8.0821 9.6922 9.8321 10.3713 10.3821 11.5577 11.6027 k = 0.5690 0.0896 0.3167 ( 9102 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1964 -17.1963 -17.1950 -17.1946 -14.2396 -14.2381 -14.2183 -14.2176 -14.2141 -14.2140 -3.9856 -3.9855 1.9827 2.2023 3.6231 4.0509 4.9711 5.0576 8.0519 8.0605 9.8015 9.9585 10.4932 10.5059 11.4355 11.4866 k = 0.5733 0.0771 0.3238 ( 9108 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1963 -17.1963 -17.1950 -17.1946 -14.2396 -14.2380 -14.2181 -14.2174 -14.2141 -14.2141 -3.9763 -3.9761 1.9962 2.2389 3.5333 3.9864 4.9224 5.0105 8.0190 8.0337 9.9139 10.0903 10.6187 10.6341 11.3162 11.3655 k = 0.5776 0.0647 0.3308 ( 9107 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1963 -17.1962 -17.1950 -17.1946 -14.2395 -14.2380 -14.2180 -14.2173 -14.2142 -14.2141 -3.9670 -3.9668 2.0092 2.2768 3.4456 3.9252 4.8762 4.9655 7.9836 8.0032 10.0246 10.2253 10.7447 10.7652 11.2057 11.2459 k = 0.5819 0.0523 0.3379 ( 9111 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1963 -17.1961 -17.1950 -17.1946 -14.2395 -14.2379 -14.2179 -14.2171 -14.2143 -14.2142 -3.9578 -3.9576 2.0215 2.3159 3.3606 3.8681 4.8324 4.9225 7.9467 7.9705 10.1263 10.3607 10.8592 10.8932 11.1162 11.1433 k = 0.5862 0.0398 0.3449 ( 9115 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1962 -17.1961 -17.1950 -17.1946 -14.2394 -14.2378 -14.2178 -14.2170 -14.2143 -14.2143 -3.9488 -3.9485 2.0327 2.3558 3.2790 3.8159 4.7909 4.8817 7.9092 7.9364 10.2074 10.4903 10.9002 10.9714 11.1051 11.1252 k = 0.5905 0.0274 0.3519 ( 9113 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1962 -17.1960 -17.1949 -17.1946 -14.2394 -14.2377 -14.2177 -14.2169 -14.2144 -14.2143 -3.9400 -3.9398 2.0426 2.3961 3.2016 3.7693 4.7519 4.8431 7.8717 7.9020 10.2514 10.5913 10.8541 10.9673 11.2201 11.2278 k = 0.5948 0.0149 0.3590 ( 9111 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1962 -17.1960 -17.1949 -17.1946 -14.2394 -14.2377 -14.2176 -14.2167 -14.2144 -14.2144 -3.9317 -3.9314 2.0510 2.4361 3.1294 3.7289 4.7152 4.8067 7.8349 7.8677 10.2456 10.5892 10.8797 10.9901 11.3629 11.3651 k = 0.5991 0.0025 0.3660 ( 9114 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1959 -17.1949 -17.1946 -14.2393 -14.2376 -14.2175 -14.2166 -14.2145 -14.2144 -3.9239 -3.9235 2.0578 2.4745 3.0639 3.6950 4.6809 4.7727 7.7990 7.8340 10.1948 10.4977 10.9874 11.0548 11.5119 11.5121 k = 0.6034-0.0100 0.3731 ( 9113 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1959 -17.1949 -17.1946 -14.2393 -14.2376 -14.2174 -14.2165 -14.2145 -14.2145 -3.9166 -3.9163 2.0629 2.5096 3.0071 3.6681 4.6491 4.7412 7.7645 7.8013 10.1150 10.3840 11.1130 11.1468 11.6629 11.6642 k = 0.6078-0.0224 0.3801 ( 9107 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1958 -17.1949 -17.1946 -14.2392 -14.2375 -14.2173 -14.2164 -14.2146 -14.2145 -3.9101 -3.9097 2.0664 2.5384 2.9621 3.6482 4.6199 4.7121 7.7315 7.7700 10.0198 10.2657 11.2385 11.2509 11.8159 11.8175 k = 0.6121-0.0348 0.3871 ( 9105 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1958 -17.1948 -17.1946 -14.2392 -14.2375 -14.2172 -14.2163 -14.2146 -14.2145 -3.9043 -3.9039 2.0685 2.5567 2.9333 3.6354 4.5932 4.6857 7.7004 7.7402 9.9171 10.1470 11.3570 11.3574 11.9693 11.9705 k = 0.6164-0.0473 0.3942 ( 9108 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1958 -17.1948 -17.1946 -14.2392 -14.2375 -14.2171 -14.2163 -14.2146 -14.2146 -3.8995 -3.8991 2.0693 2.5607 2.9245 3.6295 4.5692 4.6619 7.6712 7.7122 9.8114 10.0297 11.4575 11.4653 12.1209 12.1214 k = 0.6207-0.0597 0.4012 ( 9098 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1958 -17.1948 -17.1946 -14.2392 -14.2375 -14.2170 -14.2162 -14.2146 -14.2146 -3.8957 -3.8953 2.0693 2.5504 2.9360 3.6302 4.5480 4.6409 7.6441 7.6861 9.7049 9.9146 11.5466 11.5582 12.2650 12.2653 k = 0.6250-0.0722 0.4082 ( 9116 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1957 -17.1948 -17.1946 -14.2392 -14.2375 -14.2170 -14.2162 -14.2146 -14.2146 -3.8929 -3.8925 2.0689 2.5296 2.9638 3.6371 4.5298 4.6227 7.6193 7.6621 9.5993 9.8022 11.6196 11.6332 12.3752 12.3759 k = 0.6250-0.0722 0.4082 ( 9116 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1957 -17.1948 -17.1946 -14.2392 -14.2375 -14.2170 -14.2162 -14.2146 -14.2146 -3.8929 -3.8925 2.0689 2.5296 2.9638 3.6371 4.5298 4.6227 7.6193 7.6621 9.5993 9.8022 11.6196 11.6332 12.3752 12.3759 k = 0.6176-0.0679 0.4203 ( 9107 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1957 -17.1948 -17.1946 -14.2392 -14.2375 -14.2170 -14.2162 -14.2146 -14.2146 -3.8928 -3.8924 2.0693 2.5306 2.9640 3.6381 4.5222 4.6187 7.6275 7.6740 9.5999 9.8031 11.5918 11.6053 12.3492 12.4015 k = 0.6103-0.0637 0.4323 ( 9097 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1957 -17.1948 -17.1946 -14.2392 -14.2375 -14.2169 -14.2162 -14.2147 -14.2145 -3.8923 -3.8919 2.0703 2.5334 2.9646 3.6411 4.5004 4.6064 7.6529 7.7085 9.6016 9.8059 11.5177 11.5306 12.2980 12.3356 k = 0.6029-0.0594 0.4443 ( 9099 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1957 -17.1948 -17.1946 -14.2392 -14.2374 -14.2169 -14.2162 -14.2147 -14.2145 -3.8917 -3.8913 2.0719 2.5381 2.9655 3.6461 4.4663 4.5855 7.6960 7.7633 9.6045 9.8106 11.4148 11.4260 12.2117 12.2343 k = 0.5956-0.0552 0.4563 ( 9101 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1957 -17.1948 -17.1946 -14.2392 -14.2374 -14.2169 -14.2161 -14.2148 -14.2145 -3.8907 -3.8903 2.0741 2.5447 2.9666 3.6530 4.4224 4.5563 7.7567 7.8360 9.6084 9.8172 11.2957 11.3049 12.1041 12.1254 k = 0.5882-0.0509 0.4683 ( 9099 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1956 -17.1948 -17.1946 -14.2392 -14.2374 -14.2169 -14.2161 -14.2149 -14.2145 -3.8896 -3.8892 2.0769 2.5532 2.9677 3.6620 4.3710 4.5194 7.8339 7.9245 9.6133 9.8255 11.1673 11.1758 11.9882 12.0118 k = 0.5809-0.0467 0.4803 ( 9106 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1956 -17.1948 -17.1947 -14.2392 -14.2374 -14.2168 -14.2161 -14.2149 -14.2145 -3.8882 -3.8878 2.0800 2.5636 2.9684 3.6728 4.3146 4.4762 7.9261 8.0268 9.6189 9.8355 11.0330 11.0437 11.8702 11.8958 k = 0.5735-0.0425 0.4923 ( 9102 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1955 -17.1948 -17.1947 -14.2392 -14.2373 -14.2168 -14.2160 -14.2150 -14.2145 -3.8867 -3.8863 2.0835 2.5758 2.9685 3.6855 4.2551 4.4282 8.0315 8.1411 9.6252 9.8471 10.8956 10.9110 11.7528 11.7793 k = 0.5662-0.0382 0.5043 ( 9102 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1955 -17.1948 -17.1947 -14.2392 -14.2373 -14.2167 -14.2160 -14.2151 -14.2145 -3.8851 -3.8846 2.0872 2.5899 2.9675 3.7000 4.1948 4.3769 8.1483 8.2655 9.6318 9.8602 10.7572 10.7790 11.6376 11.6642 k = 0.5588-0.0340 0.5163 ( 9096 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1954 -17.1948 -17.1947 -14.2392 -14.2372 -14.2167 -14.2159 -14.2152 -14.2146 -3.8833 -3.8829 2.0910 2.6059 2.9648 3.7162 4.1354 4.3238 8.2746 8.3983 9.6385 9.8746 10.6191 10.6487 11.5256 11.5516 k = 0.5515-0.0297 0.5283 ( 9107 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1954 -17.1948 -17.1947 -14.2392 -14.2372 -14.2166 -14.2159 -14.2152 -14.2146 -3.8816 -3.8811 2.0947 2.6236 2.9600 3.7340 4.0787 4.2704 8.4083 8.5376 9.6449 9.8898 10.4823 10.5211 11.4180 11.4431 k = 0.5441-0.0255 0.5403 ( 9101 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1953 -17.1949 -17.1947 -14.2391 -14.2372 -14.2165 -14.2159 -14.2153 -14.2146 -3.8798 -3.8793 2.0982 2.6431 2.9525 3.7531 4.0265 4.2182 8.5472 8.6815 9.6506 9.9056 10.3476 10.3973 11.3160 11.3401 k = 0.5368-0.0212 0.5523 ( 9105 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0756 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1953 -17.1949 -17.1948 -14.2391 -14.2371 -14.2165 -14.2158 -14.2154 -14.2146 -3.8782 -3.8777 2.1013 2.6642 2.9419 3.7733 3.9802 4.1683 8.6888 8.8275 9.6554 9.9211 10.2159 10.2789 11.2208 11.2444 k = 0.5294-0.0170 0.5643 ( 9106 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0756 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1952 -17.1949 -17.1948 -14.2391 -14.2371 -14.2164 -14.2158 -14.2155 -14.2147 -3.8767 -3.8761 2.1041 2.6868 2.9277 3.7939 3.9412 4.1222 8.8293 8.9721 9.6597 9.9355 10.0884 10.1675 11.1343 11.1584 k = 0.5221-0.0127 0.5764 ( 9096 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1952 -17.1949 -17.1948 -14.2391 -14.2371 -14.2163 -14.2158 -14.2155 -14.2147 -3.8754 -3.8748 2.1062 2.7104 2.9102 3.8137 3.9108 4.0813 8.9628 9.1103 9.6653 9.9449 9.9692 10.0658 11.0590 11.0848 k = 0.5147-0.0085 0.5884 ( 9098 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0756 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1951 -17.1949 -17.1948 -14.2391 -14.2371 -14.2162 -14.2158 -14.2155 -14.2147 -3.8743 -3.8738 2.1078 2.7338 2.8905 3.8303 3.8903 4.0480 9.0787 9.2336 9.6773 9.8541 9.9557 9.9783 10.9987 11.0271 k = 0.5074-0.0042 0.6004 ( 9098 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0756 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1951 -17.1949 -17.1949 -14.2391 -14.2370 -14.2162 -14.2159 -14.2155 -14.2147 -3.8737 -3.8732 2.1087 2.7543 2.8719 3.8397 3.8814 4.0253 9.1590 9.3279 9.7020 9.7647 9.9079 9.9598 10.9584 10.9891 k = 0.5000-0.0000 0.6124 ( 9076 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1951 -17.1949 -17.1949 -14.2391 -14.2370 -14.2161 -14.2159 -14.2155 -14.2147 -3.8734 -3.8729 2.1090 2.7638 2.8628 3.8415 3.8803 4.0171 9.1864 9.3666 9.7235 9.7251 9.8783 9.9583 10.9436 10.9754 k = 0.5000-0.0000 0.6124 ( 9076 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1951 -17.1949 -17.1949 -14.2391 -14.2370 -14.2161 -14.2159 -14.2155 -14.2147 -3.8734 -3.8729 2.1090 2.7638 2.8628 3.8415 3.8803 4.0171 9.1864 9.3666 9.7235 9.7251 9.8783 9.9583 10.9436 10.9754 k = 0.5000 0.0087 0.6000 ( 9098 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0756 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1951 -17.1949 -17.1948 -14.2391 -14.2370 -14.2162 -14.2159 -14.2155 -14.2147 -3.8739 -3.8734 2.1088 2.7629 2.8622 3.8473 3.8707 4.0313 9.1761 9.3652 9.6939 9.7132 9.8995 9.9912 10.9475 10.9815 k = 0.5000 0.0175 0.5876 ( 9098 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0756 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1951 -17.1949 -17.1948 -14.2391 -14.2371 -14.2163 -14.2158 -14.2156 -14.2147 -3.8754 -3.8749 2.1082 2.7589 2.8621 3.8475 3.8666 4.0659 9.1478 9.3590 9.6354 9.6838 9.9507 10.0650 10.9594 10.9991 k = 0.5000 0.0262 0.5753 ( 9100 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0756 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1952 -17.1949 -17.1948 -14.2391 -14.2371 -14.2164 -14.2157 -14.2156 -14.2147 -3.8779 -3.8774 2.1071 2.7478 2.8672 3.8247 3.8945 4.1109 9.1066 9.3440 9.5724 9.6504 10.0183 10.1551 10.9797 11.0270 k = 0.5000 0.0350 0.5629 ( 9088 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1952 -17.1949 -17.1948 -14.2392 -14.2371 -14.2165 -14.2157 -14.2155 -14.2146 -3.8813 -3.8808 2.1053 2.7276 2.8810 3.8039 3.9325 4.1620 9.0574 9.3166 9.5151 9.6162 10.0968 10.2534 11.0084 11.0639 k = 0.5000 0.0437 0.5505 ( 9096 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1953 -17.1949 -17.1947 -14.2392 -14.2371 -14.2167 -14.2158 -14.2154 -14.2146 -3.8855 -3.8851 2.1029 2.6990 2.9039 3.7875 3.9785 4.2173 9.0037 9.2756 9.4674 9.5818 10.1835 10.3572 11.0451 11.1086 k = 0.5000 0.0525 0.5381 ( 9098 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1954 -17.1950 -17.1947 -14.2392 -14.2372 -14.2168 -14.2159 -14.2153 -14.2145 -3.8907 -3.8902 2.0995 2.6645 2.9347 3.7767 4.0311 4.2757 8.9479 9.2234 9.4285 9.5472 10.2769 10.4650 11.0891 11.1600 k = 0.5000 0.0612 0.5258 ( 9102 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1962 -17.1954 -17.1950 -17.1947 -14.2392 -14.2372 -14.2169 -14.2161 -14.2152 -14.2145 -3.8966 -3.8962 2.0952 2.6260 2.9724 3.7721 4.0892 4.3365 8.8914 9.1646 9.3955 9.5125 10.3758 10.5763 11.1395 11.2167 k = 0.5000 0.0700 0.5134 ( 9108 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1962 -17.1955 -17.1950 -17.1947 -14.2393 -14.2373 -14.2171 -14.2162 -14.2151 -14.2144 -3.9033 -3.9029 2.0896 2.5848 3.0166 3.7739 4.1516 4.3994 8.8353 9.1030 9.3655 9.4779 10.4794 10.6903 11.1956 11.2773 k = 0.5000 0.0787 0.5010 ( 9108 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1962 -17.1956 -17.1950 -17.1946 -14.2393 -14.2374 -14.2172 -14.2163 -14.2150 -14.2144 -3.9106 -3.9103 2.0828 2.5422 3.0665 3.7826 4.2175 4.4638 8.7803 9.0408 9.3374 9.4436 10.5870 10.8065 11.2564 11.3398 k = 0.5000 0.0875 0.4887 ( 9110 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1962 -17.1957 -17.1950 -17.1946 -14.2393 -14.2374 -14.2173 -14.2165 -14.2149 -14.2143 -3.9186 -3.9182 2.0746 2.4988 3.1220 3.7981 4.2862 4.5293 8.7269 8.9791 9.3107 9.4101 10.6980 10.9240 11.3209 11.4013 k = 0.5000 0.0962 0.4763 ( 9110 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1962 -17.1957 -17.1950 -17.1946 -14.2394 -14.2375 -14.2175 -14.2166 -14.2148 -14.2143 -3.9270 -3.9266 2.0652 2.4552 3.1826 3.8205 4.3572 4.5958 8.6752 8.9185 9.2854 9.3776 10.8117 11.0410 11.3876 11.4557 k = 0.5000 0.1050 0.4639 ( 9110 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1963 -17.1958 -17.1950 -17.1946 -14.2394 -14.2376 -14.2176 -14.2168 -14.2147 -14.2142 -3.9358 -3.9355 2.0545 2.4120 3.2479 3.8495 4.4298 4.6627 8.6253 8.8592 9.2619 9.3466 10.9271 11.1539 11.4529 11.4905 k = 0.5000 0.1137 0.4515 ( 9118 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1963 -17.1959 -17.1950 -17.1946 -14.2394 -14.2377 -14.2177 -14.2169 -14.2146 -14.2142 -3.9450 -3.9447 2.0426 2.3694 3.3178 3.8849 4.5038 4.7299 8.5771 8.8010 9.2403 9.3174 11.0419 11.2518 11.4652 11.5243 k = 0.5000 0.1225 0.4392 ( 9116 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1963 -17.1960 -17.1950 -17.1946 -14.2395 -14.2378 -14.2179 -14.2171 -14.2145 -14.2141 -3.9544 -3.9541 2.0299 2.3278 3.3917 3.9262 4.5788 4.7971 8.5305 8.7439 9.2211 9.2905 11.1454 11.2984 11.3853 11.5782 k = 0.5000 0.1312 0.4268 ( 9118 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1964 -17.1961 -17.1950 -17.1946 -14.2395 -14.2379 -14.2180 -14.2172 -14.2144 -14.2141 -3.9639 -3.9637 2.0163 2.2874 3.4693 3.9730 4.6545 4.8640 8.4850 8.6874 9.2046 9.2661 11.1494 11.2364 11.3518 11.6404 k = 0.5000 0.1400 0.4144 ( 9110 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1964 -17.1962 -17.1950 -17.1946 -14.2396 -14.2380 -14.2181 -14.2174 -14.2143 -14.2140 -3.9735 -3.9734 2.0022 2.2483 3.5501 4.0246 4.7307 4.9304 8.4403 8.6310 9.1912 9.2448 11.0067 11.0929 11.4460 11.7186 k = 0.5000 0.1487 0.4021 ( 9110 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1964 -17.1962 -17.1950 -17.1946 -14.2396 -14.2381 -14.2182 -14.2175 -14.2142 -14.2140 -3.9831 -3.9830 1.9878 2.2107 3.6337 4.0802 4.8074 4.9963 8.3956 8.5742 9.1811 9.2268 10.8371 10.9232 11.5627 11.7931 k = 0.5000 0.1575 0.3897 ( 9118 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1965 -17.1963 -17.1950 -17.1946 -14.2397 -14.2382 -14.2183 -14.2177 -14.2141 -14.2139 -3.9926 -3.9925 1.9732 2.1748 3.7195 4.1391 4.8843 5.0614 8.3502 8.5165 9.1746 9.2126 10.6657 10.7489 11.6810 11.8549 k = 0.5000 0.1662 0.3773 ( 9116 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1965 -17.1964 -17.1950 -17.1946 -14.2397 -14.2383 -14.2184 -14.2178 -14.2140 -14.2139 -4.0019 -4.0018 1.9589 2.1406 3.8070 4.2004 4.9615 5.1257 8.3032 8.4571 9.1719 9.2025 10.4989 10.5776 11.7935 11.9010 k = 0.5000 0.1750 0.3649 ( 9106 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1966 -17.1964 -17.1950 -17.1946 -14.2397 -14.2384 -14.2185 -14.2180 -14.2139 -14.2138 -4.0109 -4.0108 1.9449 2.1082 3.8953 4.2630 5.0389 5.1892 8.2538 8.3954 9.1730 9.1968 10.3398 10.4130 11.8880 11.9293 k = 0.5000 0.1837 0.3526 ( 9112 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1966 -17.1965 -17.1949 -17.1946 -14.2398 -14.2386 -14.2186 -14.2181 -14.2139 -14.2138 -4.0195 -4.0194 1.9314 2.0777 3.9839 4.3258 5.1165 5.2519 8.2010 8.3308 9.1778 9.1959 10.1905 10.2575 11.9248 11.9555 k = 0.5000 0.1925 0.3402 ( 9106 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1967 -17.1966 -17.1949 -17.1946 -14.2398 -14.2387 -14.2187 -14.2182 -14.2138 -14.2137 -4.0277 -4.0277 1.9187 2.0491 4.0717 4.3877 5.1944 5.3140 8.1439 8.2628 9.1859 9.2000 10.0525 10.1127 11.9066 11.9574 k = 0.5000 0.2012 0.3278 ( 9110 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1967 -17.1966 -17.1949 -17.1946 -14.2398 -14.2388 -14.2188 -14.2184 -14.2138 -14.2137 -4.0355 -4.0354 1.9070 2.0225 4.1578 4.4475 5.2724 5.3754 8.0822 8.1912 9.1971 9.2090 9.9271 9.9801 11.8645 11.9157 k = 0.5000 0.2099 0.3155 ( 9108 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1967 -17.1967 -17.1949 -17.1946 -14.2398 -14.2389 -14.2189 -14.2185 -14.2137 -14.2137 -4.0427 -4.0426 1.8964 1.9979 4.2413 4.5040 5.3502 5.4364 8.0157 8.1161 9.2109 9.2226 9.8151 9.8607 11.8053 11.8484 k = 0.5000 0.2187 0.3031 ( 9102 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1968 -17.1967 -17.1949 -17.1946 -14.2398 -14.2390 -14.2189 -14.2186 -14.2136 -14.2136 -4.0492 -4.0492 1.8870 1.9753 4.3211 4.5560 5.4275 5.4968 7.9452 8.0380 9.2272 9.2395 9.7170 9.7553 11.7354 11.7691 k = 0.5000 0.2274 0.2907 ( 9112 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1968 -17.1968 -17.1949 -17.1946 -14.2399 -14.2391 -14.2190 -14.2187 -14.2136 -14.2136 -4.0552 -4.0552 1.8790 1.9548 4.3960 4.6025 5.5034 5.5563 7.8720 7.9579 9.2457 9.2584 9.6330 9.6643 11.6610 11.6861 k = 0.5000 0.2362 0.2784 ( 9106 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1968 -17.1968 -17.1949 -17.1946 -14.2398 -14.2392 -14.2190 -14.2188 -14.2136 -14.2136 -4.0604 -4.0604 1.8724 1.9364 4.4650 4.6425 5.5767 5.6145 7.7986 7.8775 9.2654 9.2779 9.5631 9.5878 11.5868 11.6052 k = 0.5000 0.2449 0.2660 ( 9112 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1969 -17.1969 -17.1948 -17.1947 -14.2398 -14.2393 -14.2191 -14.2188 -14.2135 -14.2135 -4.0649 -4.0649 1.8675 1.9201 4.5271 4.6752 5.6455 5.6701 7.7280 7.7989 9.2850 9.2961 9.5071 9.5256 11.5171 11.5302 k = 0.5000 0.2537 0.2536 ( 9106 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1969 -17.1969 -17.1948 -17.1947 -14.2398 -14.2394 -14.2191 -14.2189 -14.2135 -14.2135 -4.0686 -4.0686 1.8642 1.9058 4.5816 4.7001 5.7076 5.7216 7.6638 7.7250 9.3024 9.3112 9.4651 9.4778 11.4553 11.4643 k = 0.5000 0.2624 0.2412 ( 9110 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1969 -17.1969 -17.1948 -17.1947 -14.2398 -14.2395 -14.2191 -14.2190 -14.2135 -14.2135 -4.0715 -4.0715 1.8627 1.8936 4.6278 4.7166 5.7601 5.7666 7.6102 7.6594 9.3154 9.3207 9.4372 9.4443 11.4041 11.4100 k = 0.5000 0.2712 0.2289 ( 9108 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1969 -17.1969 -17.1948 -17.1947 -14.2398 -14.2395 -14.2191 -14.2190 -14.2135 -14.2135 -4.0736 -4.0736 1.8630 1.8835 4.6653 4.7244 5.8002 5.8022 7.5711 7.6057 9.3221 9.3241 9.4222 9.4250 11.3659 11.3694 k = 0.5000 0.2799 0.2165 ( 9114 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1969 -17.1969 -17.1948 -17.1947 -14.2397 -14.2396 -14.2191 -14.2191 -14.2135 -14.2135 -4.0749 -4.0749 1.8652 1.8754 4.6938 4.7233 5.8252 5.8255 7.5498 7.5678 9.3235 9.3238 9.4162 9.4169 11.3424 11.3441 k = 0.5000 0.2887 0.2041 ( 9138 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1969 -17.1969 -17.1947 -17.1947 -14.2397 -14.2397 -14.2191 -14.2191 -14.2135 -14.2135 -4.0753 -4.0753 1.8693 1.8693 4.7131 4.7131 5.8336 5.8336 7.5487 7.5487 9.3232 9.3232 9.4150 9.4150 11.3350 11.3350 k = 0.5000 0.2887 0.2041 ( 9138 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1969 -17.1969 -17.1947 -17.1947 -14.2397 -14.2397 -14.2191 -14.2191 -14.2135 -14.2135 -4.0753 -4.0753 1.8693 1.8693 4.7131 4.7131 5.8336 5.8336 7.5487 7.5487 9.3232 9.3232 9.4150 9.4150 11.3350 11.3350 k = 0.4957 0.2862 0.2182 ( 9115 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1969 -17.1969 -17.1948 -17.1947 -14.2397 -14.2396 -14.2191 -14.2191 -14.2135 -14.2135 -4.0749 -4.0749 1.8652 1.8753 4.6941 4.7232 5.8255 5.8257 7.5497 7.5674 9.3236 9.3236 9.4162 9.4168 11.3422 11.3438 k = 0.4914 0.2837 0.2323 ( 9104 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1969 -17.1969 -17.1948 -17.1947 -14.2398 -14.2395 -14.2191 -14.2190 -14.2135 -14.2135 -4.0737 -4.0737 1.8630 1.8832 4.6663 4.7245 5.8014 5.8028 7.5702 7.6044 9.3232 9.3233 9.4227 9.4238 11.3650 11.3684 k = 0.4871 0.2812 0.2464 ( 9096 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1969 -17.1969 -17.1948 -17.1947 -14.2398 -14.2395 -14.2191 -14.2190 -14.2135 -14.2135 -4.0716 -4.0716 1.8627 1.8932 4.6297 4.7171 5.7631 5.7675 7.6082 7.6566 9.3186 9.3193 9.4386 9.4399 11.4021 11.4079 k = 0.4828 0.2787 0.2604 ( 9099 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1969 -17.1969 -17.1948 -17.1947 -14.2398 -14.2394 -14.2191 -14.2189 -14.2135 -14.2135 -4.0688 -4.0688 1.8641 1.9051 4.5845 4.7012 5.7131 5.7225 7.6605 7.7201 9.3088 9.3110 9.4664 9.4680 11.4520 11.4608 k = 0.4784 0.2762 0.2745 ( 9103 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1969 -17.1969 -17.1948 -17.1947 -14.2398 -14.2393 -14.2191 -14.2188 -14.2135 -14.2135 -4.0652 -4.0652 1.8672 1.9190 4.5312 4.6771 5.6544 5.6707 7.7231 7.7907 9.2961 9.3012 9.5058 9.5077 11.5123 11.5251 k = 0.4741 0.2737 0.2886 ( 9098 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1968 -17.1968 -17.1948 -17.1946 -14.2398 -14.2392 -14.2190 -14.2188 -14.2136 -14.2136 -4.0608 -4.0608 1.8719 1.9349 4.4703 4.6451 5.5901 5.6146 7.7917 7.8636 9.2839 9.2938 9.5558 9.5581 11.5802 11.5985 k = 0.4698 0.2713 0.3027 ( 9099 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1968 -17.1968 -17.1949 -17.1946 -14.2398 -14.2391 -14.2190 -14.2187 -14.2136 -14.2136 -4.0557 -4.0557 1.8782 1.9529 4.4025 4.6057 5.5225 5.5560 7.8617 7.9343 9.2760 9.2932 9.6154 9.6183 11.6524 11.6778 k = 0.4655 0.2688 0.3167 ( 9097 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1968 -17.1968 -17.1949 -17.1946 -14.2398 -14.2390 -14.2189 -14.2186 -14.2136 -14.2136 -4.0500 -4.0500 1.8859 1.9729 4.3285 4.5594 5.4538 5.4965 7.9288 7.9982 9.2763 9.3035 9.6840 9.6875 11.7240 11.7586 k = 0.4612 0.2663 0.3308 ( 9103 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1967 -17.1967 -17.1949 -17.1946 -14.2398 -14.2389 -14.2189 -14.2185 -14.2137 -14.2137 -4.0436 -4.0435 1.8950 1.9948 4.2493 4.5069 5.3855 5.4370 7.9886 8.0512 9.2884 9.3284 9.7609 9.7651 11.7887 11.8339 k = 0.4569 0.2638 0.3449 ( 9103 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1967 -17.1967 -17.1949 -17.1946 -14.2398 -14.2388 -14.2188 -14.2184 -14.2137 -14.2137 -4.0366 -4.0365 1.9053 2.0188 4.1657 4.4491 5.3187 5.3783 8.0375 8.0902 9.3154 9.3708 9.8456 9.8507 11.8375 11.8909 k = 0.4526 0.2613 0.3590 ( 9097 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1966 -17.1966 -17.1949 -17.1946 -14.2398 -14.2387 -14.2187 -14.2183 -14.2138 -14.2138 -4.0290 -4.0290 1.9166 2.0447 4.0786 4.3870 5.2541 5.3207 8.0729 8.1140 9.3594 9.4318 9.9378 9.9437 11.8592 11.9087 k = 0.4483 0.2588 0.3731 ( 9101 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1966 -17.1966 -17.1949 -17.1946 -14.2398 -14.2386 -14.2186 -14.2181 -14.2138 -14.2138 -4.0210 -4.0210 1.9288 2.0726 3.9891 4.3216 5.1920 5.2646 8.0939 8.1228 9.4208 9.5108 10.0369 10.0439 11.8442 11.8705 k = 0.4440 0.2563 0.3871 ( 9100 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1965 -17.1965 -17.1949 -17.1946 -14.2397 -14.2385 -14.2186 -14.2180 -14.2139 -14.2139 -4.0126 -4.0125 1.9418 2.1024 3.8980 4.2542 5.1327 5.2102 8.1011 8.1185 9.4985 9.6056 10.1425 10.1506 11.7863 11.7910 k = 0.4397 0.2538 0.4012 ( 9098 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1965 -17.1964 -17.1950 -17.1946 -14.2397 -14.2384 -14.2185 -14.2179 -14.2139 -14.2139 -4.0038 -4.0037 1.9552 2.1339 3.8062 4.1858 5.0762 5.1574 8.0964 8.1037 9.5900 9.7137 10.2541 10.2635 11.6772 11.7071 k = 0.4353 0.2513 0.4153 ( 9104 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1964 -17.1964 -17.1950 -17.1946 -14.2396 -14.2382 -14.2184 -14.2177 -14.2140 -14.2140 -3.9948 -3.9947 1.9689 2.1673 3.7143 4.1177 5.0223 5.1066 8.0807 8.0821 9.6922 9.8321 10.3713 10.3821 11.5577 11.6027 k = 0.4310 0.2489 0.4294 ( 9102 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1964 -17.1963 -17.1950 -17.1946 -14.2396 -14.2381 -14.2183 -14.2176 -14.2141 -14.2140 -3.9856 -3.9855 1.9827 2.2023 3.6231 4.0509 4.9711 5.0576 8.0519 8.0605 9.8015 9.9585 10.4932 10.5059 11.4355 11.4866 k = 0.4267 0.2464 0.4434 ( 9108 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1963 -17.1963 -17.1950 -17.1946 -14.2396 -14.2380 -14.2181 -14.2174 -14.2141 -14.2141 -3.9763 -3.9761 1.9962 2.2389 3.5333 3.9864 4.9224 5.0105 8.0190 8.0337 9.9139 10.0903 10.6187 10.6341 11.3162 11.3655 k = 0.4224 0.2439 0.4575 ( 9107 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1963 -17.1962 -17.1950 -17.1946 -14.2395 -14.2380 -14.2180 -14.2173 -14.2142 -14.2141 -3.9670 -3.9668 2.0092 2.2768 3.4456 3.9252 4.8762 4.9655 7.9836 8.0032 10.0246 10.2253 10.7447 10.7652 11.2057 11.2459 k = 0.4181 0.2414 0.4716 ( 9111 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1963 -17.1961 -17.1950 -17.1946 -14.2395 -14.2379 -14.2179 -14.2171 -14.2143 -14.2142 -3.9578 -3.9576 2.0215 2.3159 3.3606 3.8681 4.8324 4.9225 7.9467 7.9705 10.1263 10.3607 10.8592 10.8932 11.1162 11.1433 k = 0.4138 0.2389 0.4857 ( 9115 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1962 -17.1961 -17.1950 -17.1946 -14.2394 -14.2378 -14.2178 -14.2170 -14.2143 -14.2143 -3.9488 -3.9485 2.0327 2.3558 3.2790 3.8159 4.7909 4.8817 7.9092 7.9364 10.2074 10.4903 10.9002 10.9714 11.1051 11.1252 k = 0.4095 0.2364 0.4998 ( 9113 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1962 -17.1960 -17.1949 -17.1946 -14.2394 -14.2377 -14.2177 -14.2169 -14.2144 -14.2143 -3.9400 -3.9398 2.0426 2.3961 3.2016 3.7693 4.7519 4.8431 7.8717 7.9020 10.2514 10.5913 10.8541 10.9673 11.2201 11.2278 k = 0.4052 0.2339 0.5138 ( 9111 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1962 -17.1960 -17.1949 -17.1946 -14.2394 -14.2377 -14.2176 -14.2167 -14.2144 -14.2144 -3.9317 -3.9314 2.0510 2.4361 3.1294 3.7289 4.7152 4.8067 7.8349 7.8677 10.2456 10.5892 10.8797 10.9901 11.3629 11.3651 k = 0.4009 0.2314 0.5279 ( 9114 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1959 -17.1949 -17.1946 -14.2393 -14.2376 -14.2175 -14.2166 -14.2145 -14.2144 -3.9239 -3.9235 2.0578 2.4745 3.0639 3.6950 4.6809 4.7727 7.7990 7.8340 10.1948 10.4977 10.9874 11.0548 11.5119 11.5121 k = 0.3966 0.2289 0.5420 ( 9113 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1959 -17.1949 -17.1946 -14.2393 -14.2376 -14.2174 -14.2165 -14.2145 -14.2145 -3.9166 -3.9163 2.0629 2.5096 3.0071 3.6681 4.6491 4.7412 7.7645 7.8013 10.1150 10.3840 11.1130 11.1468 11.6629 11.6642 k = 0.3922 0.2265 0.5561 ( 9107 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1958 -17.1949 -17.1946 -14.2392 -14.2375 -14.2173 -14.2164 -14.2146 -14.2145 -3.9101 -3.9097 2.0664 2.5384 2.9621 3.6482 4.6199 4.7121 7.7315 7.7700 10.0198 10.2657 11.2385 11.2509 11.8159 11.8175 k = 0.3879 0.2240 0.5701 ( 9105 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1958 -17.1948 -17.1946 -14.2392 -14.2375 -14.2172 -14.2163 -14.2146 -14.2145 -3.9043 -3.9039 2.0685 2.5567 2.9333 3.6354 4.5932 4.6857 7.7004 7.7402 9.9171 10.1470 11.3570 11.3574 11.9693 11.9705 k = 0.3836 0.2215 0.5842 ( 9108 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1958 -17.1948 -17.1946 -14.2392 -14.2375 -14.2171 -14.2163 -14.2146 -14.2146 -3.8995 -3.8991 2.0693 2.5607 2.9245 3.6295 4.5692 4.6619 7.6712 7.7122 9.8114 10.0297 11.4575 11.4653 12.1209 12.1214 k = 0.3793 0.2190 0.5983 ( 9098 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1958 -17.1948 -17.1946 -14.2392 -14.2375 -14.2170 -14.2162 -14.2146 -14.2146 -3.8957 -3.8953 2.0693 2.5504 2.9360 3.6302 4.5480 4.6409 7.6441 7.6861 9.7049 9.9146 11.5466 11.5582 12.2650 12.2653 k = 0.3750 0.2165 0.6124 ( 9116 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1957 -17.1948 -17.1946 -14.2392 -14.2375 -14.2170 -14.2162 -14.2146 -14.2146 -3.8929 -3.8925 2.0689 2.5296 2.9638 3.6371 4.5298 4.6227 7.6193 7.6621 9.5993 9.8022 11.6196 11.6332 12.3752 12.3759 k = 0.6250-0.0722 0.4082 ( 9116 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1957 -17.1948 -17.1946 -14.2392 -14.2375 -14.2170 -14.2162 -14.2146 -14.2146 -3.8929 -3.8925 2.0689 2.5296 2.9638 3.6371 4.5298 4.6227 7.6193 7.6621 9.5993 9.8022 11.6196 11.6332 12.3752 12.3759 k = 0.6176-0.0849 0.4082 ( 9096 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1957 -17.1947 -17.1946 -14.2391 -14.2375 -14.2169 -14.2162 -14.2146 -14.2146 -3.8895 -3.8891 2.0682 2.4893 3.0236 3.6560 4.5026 4.5954 7.5791 7.6229 9.4223 9.6157 11.7300 11.7451 12.4934 12.4979 k = 0.6103-0.0976 0.4082 ( 9106 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1957 -17.1947 -17.1946 -14.2391 -14.2375 -14.2168 -14.2161 -14.2147 -14.2146 -3.8868 -3.8864 2.0674 2.4508 3.0862 3.6787 4.4789 4.5711 7.5389 7.5833 9.2501 9.4357 11.8420 11.8573 12.6136 12.6218 k = 0.6029-0.1104 0.4082 ( 9102 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7873 -36.7873 -36.7873 -17.1961 -17.1957 -17.1947 -17.1946 -14.2391 -14.2376 -14.2167 -14.2161 -14.2147 -14.2145 -3.8846 -3.8842 2.0665 2.4141 3.1507 3.7042 4.4589 4.5498 7.4985 7.5431 9.0843 9.2627 11.9551 11.9695 12.7357 12.7474 k = 0.5956-0.1231 0.4082 ( 9112 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1961 -17.1957 -17.1947 -17.1946 -14.2391 -14.2377 -14.2166 -14.2162 -14.2147 -14.2145 -3.8829 -3.8825 2.0656 2.3793 3.2166 3.7317 4.4433 4.5319 7.4577 7.5019 8.9262 9.0977 12.0683 12.0812 12.8595 12.8744 k = 0.5882-0.1358 0.4082 ( 9112 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1961 -17.1957 -17.1946 -17.1946 -14.2391 -14.2377 -14.2166 -14.2162 -14.2147 -14.2144 -3.8817 -3.8813 2.0647 2.3465 3.2829 3.7597 4.4327 4.5176 7.4161 7.4592 8.7773 8.9414 12.1810 12.1917 12.9848 13.0027 k = 0.5809-0.1486 0.4082 ( 9112 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1961 -17.1957 -17.1946 -17.1946 -14.2391 -14.2378 -14.2165 -14.2162 -14.2147 -14.2144 -3.8808 -3.8804 2.0639 2.3156 3.3490 3.7870 4.4275 4.5072 7.3736 7.4145 8.6388 8.7948 12.2922 12.3004 13.1113 13.1318 k = 0.5735-0.1613 0.4082 ( 9104 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1961 -17.1957 -17.1946 -17.1946 -14.2390 -14.2379 -14.2165 -14.2162 -14.2146 -14.2144 -3.8802 -3.8799 2.0634 2.2867 3.4138 3.8121 4.4284 4.5008 7.3297 7.3675 8.5123 8.6589 12.4011 12.4066 13.2386 13.2611 k = 0.5662-0.1741 0.4082 ( 9106 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1961 -17.1957 -17.1946 -17.1946 -14.2390 -14.2379 -14.2165 -14.2162 -14.2146 -14.2143 -3.8798 -3.8796 2.0632 2.2597 3.4763 3.8338 4.4354 4.4987 7.2845 7.3180 8.3988 8.5346 12.5065 12.5094 13.3663 13.3902 k = 0.5588-0.1868 0.4082 ( 9106 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1961 -17.1958 -17.1946 -17.1946 -14.2390 -14.2380 -14.2164 -14.2162 -14.2146 -14.2143 -3.8797 -3.8794 2.0635 2.2346 3.5356 3.8511 4.4483 4.5008 7.2381 7.2663 8.2995 8.4229 12.6073 12.6076 13.4937 13.5183 k = 0.5515-0.1995 0.4082 ( 9092 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1961 -17.1958 -17.1946 -17.1945 -14.2390 -14.2381 -14.2164 -14.2163 -14.2145 -14.2143 -3.8797 -3.8795 2.0645 2.2115 3.5908 3.8636 4.4663 4.5071 7.1910 7.2132 8.2147 8.3242 12.7001 12.7019 13.6198 13.6441 k = 0.5441-0.2123 0.4082 ( 9088 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1961 -17.1958 -17.1946 -17.1945 -14.2389 -14.2382 -14.2164 -14.2163 -14.2145 -14.2142 -3.8798 -3.8796 2.0663 2.1903 3.6411 3.8711 4.4877 4.5170 7.1441 7.1602 8.1446 8.2390 12.7854 12.7890 13.7435 13.7662 k = 0.5368-0.2250 0.4082 ( 9088 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1961 -17.1958 -17.1946 -17.1945 -14.2389 -14.2382 -14.2164 -14.2163 -14.2144 -14.2142 -3.8799 -3.8798 2.0690 2.1709 3.6860 3.8740 4.5107 4.5297 7.0990 7.1094 8.0885 8.1671 12.8620 12.8667 13.8626 13.8826 k = 0.5294-0.2377 0.4082 ( 9080 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1961 -17.1959 -17.1946 -17.1945 -14.2388 -14.2383 -14.2164 -14.2163 -14.2144 -14.2142 -3.8801 -3.8799 2.0728 2.1534 3.7253 3.8727 4.5331 4.5438 7.0574 7.0632 8.0458 8.1083 12.9283 12.9333 13.9742 13.9903 k = 0.5221-0.2505 0.4082 ( 9070 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1960 -17.1959 -17.1945 -17.1945 -14.2388 -14.2384 -14.2164 -14.2163 -14.2143 -14.2142 -3.8802 -3.8801 2.0777 2.1377 3.7591 3.8675 4.5528 4.5577 7.0217 7.0243 8.0154 8.0619 12.9824 12.9871 14.0736 14.0851 k = 0.5147-0.2632 0.4082 ( 9060 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1960 -17.1959 -17.1945 -17.1945 -14.2387 -14.2385 -14.2164 -14.2163 -14.2143 -14.2142 -3.8804 -3.8803 2.0840 2.1237 3.7877 3.8588 4.5680 4.5697 6.9940 6.9947 7.9965 8.0272 13.0229 13.0264 14.1544 14.1612 k = 0.5074-0.2759 0.4082 ( 9064 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1960 -17.1959 -17.1945 -17.1945 -14.2387 -14.2385 -14.2164 -14.2163 -14.2143 -14.2142 -3.8804 -3.8804 2.0916 2.1114 3.8115 3.8467 4.5775 4.5778 6.9764 6.9764 7.9884 8.0037 13.0482 13.0502 14.2084 14.2113 k = 0.5000-0.2887 0.4082 ( 9064 PWs) bands (ev): -70.1218 -70.1218 -40.4621 -40.4621 -37.0755 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1960 -17.1960 -17.1945 -17.1945 -14.2386 -14.2386 -14.2164 -14.2164 -14.2142 -14.2142 -3.8804 -3.8804 2.1007 2.1007 3.8310 3.8310 4.5808 4.5808 6.9702 6.9702 7.9909 7.9909 13.0575 13.0575 14.2282 14.2282 Writing output data file LiMgBi.save init_run : 0.78s CPU 0.46s WALL ( 1 calls) electrons : 257.32s CPU 160.41s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.10s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 257.30s CPU 160.40s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.12s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.62s WALL ( 314 calls) cegterg : 225.84s CPU 140.87s WALL ( 364 calls) Called by sum_band: Called by *egterg: h_psi : 180.84s CPU 103.37s WALL ( 6304 calls) s_psi : 3.50s CPU 2.27s WALL ( 6304 calls) g_psi : 0.38s CPU 0.30s WALL ( 5626 calls) cdiaghg : 40.07s CPU 30.51s WALL ( 5940 calls) cegterg:over : 9.22s CPU 6.11s WALL ( 5626 calls) cegterg:upda : 8.94s CPU 6.39s WALL ( 5626 calls) cegterg:last : 4.29s CPU 3.08s WALL ( 992 calls) cdiaghg:chol : 2.25s CPU 1.83s WALL ( 5940 calls) cdiaghg:inve : 1.08s CPU 0.78s WALL ( 5940 calls) cdiaghg:para : 2.15s CPU 1.77s WALL ( 11880 calls) Called by h_psi: h_psi:vloc : 171.02s CPU 97.25s WALL ( 6304 calls) h_psi:vnl : 9.25s CPU 5.83s WALL ( 6304 calls) add_vuspsi : 4.68s CPU 2.89s WALL ( 6304 calls) General routines calbec : 4.54s CPU 2.92s WALL ( 6304 calls) fft : 0.02s CPU 0.01s WALL ( 19 calls) ffts : 0.01s CPU 0.01s WALL ( 4 calls) fftw : 161.34s CPU 91.27s WALL ( 451180 calls) interpolate : 0.02s CPU 0.01s WALL ( 4 calls) davcio : 0.40s CPU 1.26s WALL ( 628 calls) Parallel routines fft_scatter : 63.09s CPU 38.23s WALL ( 451203 calls) PWSCF : 4m36.50s CPU 3m 9.49s WALL This run was terminated on: 2:38:12 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=