Program PWSCF v.5.4.0 starts on 10Feb2017 at 21:48:12 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: ./MgAgSb.save/ file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 58 35 10 1796 848 133 Max 59 36 11 1802 870 137 Sum 2107 1285 379 64767 30923 4813 bravais-lattice index = 14 lattice parameter (alat) = 8.9533 a.u. unit-cell volume = 507.5031 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.953330 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) Mg 10.00 24.30500 Mg( 1.00) Ag 11.00 107.86820 Ag( 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= 315 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 2) = ( 0.0106383 -0.0061420 0.0086861), wk = 0.0031746 k( 3) = ( 0.0212766 -0.0122841 0.0173723), wk = 0.0031746 k( 4) = ( 0.0319149 -0.0184261 0.0260584), wk = 0.0031746 k( 5) = ( 0.0425532 -0.0245681 0.0347445), wk = 0.0031746 k( 6) = ( 0.0531915 -0.0307101 0.0434307), wk = 0.0031746 k( 7) = ( 0.0638298 -0.0368521 0.0521168), wk = 0.0031746 k( 8) = ( 0.0744681 -0.0429942 0.0608029), wk = 0.0031746 k( 9) = ( 0.0851064 -0.0491362 0.0694891), wk = 0.0031746 k( 10) = ( 0.0957447 -0.0552782 0.0781752), wk = 0.0031746 k( 11) = ( 0.1063830 -0.0614202 0.0868613), wk = 0.0031746 k( 12) = ( 0.1170213 -0.0675623 0.0955475), wk = 0.0031746 k( 13) = ( 0.1276596 -0.0737043 0.1042336), wk = 0.0031746 k( 14) = ( 0.1382979 -0.0798463 0.1129197), wk = 0.0031746 k( 15) = ( 0.1489362 -0.0859883 0.1216059), wk = 0.0031746 k( 16) = ( 0.1595745 -0.0921304 0.1302920), wk = 0.0031746 k( 17) = ( 0.1702128 -0.0982724 0.1389781), wk = 0.0031746 k( 18) = ( 0.1808511 -0.1044144 0.1476643), wk = 0.0031746 k( 19) = ( 0.1914894 -0.1105564 0.1563504), wk = 0.0031746 k( 20) = ( 0.2021277 -0.1166985 0.1650365), wk = 0.0031746 k( 21) = ( 0.2127660 -0.1228405 0.1737227), wk = 0.0031746 k( 22) = ( 0.2234043 -0.1289825 0.1824088), wk = 0.0031746 k( 23) = ( 0.2340425 -0.1351245 0.1910949), wk = 0.0031746 k( 24) = ( 0.2446809 -0.1412666 0.1997811), wk = 0.0031746 k( 25) = ( 0.2553191 -0.1474086 0.2084672), wk = 0.0031746 k( 26) = ( 0.2659574 -0.1535506 0.2171533), wk = 0.0031746 k( 27) = ( 0.2765957 -0.1596926 0.2258395), wk = 0.0031746 k( 28) = ( 0.2872340 -0.1658347 0.2345256), wk = 0.0031746 k( 29) = ( 0.2978723 -0.1719767 0.2432117), wk = 0.0031746 k( 30) = ( 0.3085106 -0.1781187 0.2518979), wk = 0.0031746 k( 31) = ( 0.3191489 -0.1842607 0.2605840), wk = 0.0031746 k( 32) = ( 0.3297872 -0.1904027 0.2692701), wk = 0.0031746 k( 33) = ( 0.3404255 -0.1965448 0.2779563), wk = 0.0031746 k( 34) = ( 0.3510638 -0.2026868 0.2866424), wk = 0.0031746 k( 35) = ( 0.3617021 -0.2088288 0.2953286), wk = 0.0031746 k( 36) = ( 0.3723404 -0.2149708 0.3040147), wk = 0.0031746 k( 37) = ( 0.3829787 -0.2211129 0.3127008), wk = 0.0031746 k( 38) = ( 0.3936170 -0.2272549 0.3213870), wk = 0.0031746 k( 39) = ( 0.4042553 -0.2333969 0.3300731), wk = 0.0031746 k( 40) = ( 0.4148936 -0.2395389 0.3387592), wk = 0.0031746 k( 41) = ( 0.4255319 -0.2456810 0.3474453), wk = 0.0031746 k( 42) = ( 0.4361702 -0.2518230 0.3561315), wk = 0.0031746 k( 43) = ( 0.4468085 -0.2579650 0.3648176), wk = 0.0031746 k( 44) = ( 0.4574468 -0.2641070 0.3735038), wk = 0.0031746 k( 45) = ( 0.4680851 -0.2702491 0.3821899), wk = 0.0031746 k( 46) = ( 0.4787234 -0.2763911 0.3908760), wk = 0.0031746 k( 47) = ( 0.4893617 -0.2825331 0.3995622), wk = 0.0031746 k( 48) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031746 k( 49) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031746 k( 50) = ( 0.5000000 -0.2766470 0.4167535), wk = 0.0031746 k( 51) = ( 0.5000000 -0.2646189 0.4252586), wk = 0.0031746 k( 52) = ( 0.5000000 -0.2525907 0.4337638), wk = 0.0031746 k( 53) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0031746 k( 54) = ( 0.5000000 -0.2285345 0.4507742), wk = 0.0031746 k( 55) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0031746 k( 56) = ( 0.5000000 -0.2044782 0.4677845), wk = 0.0031746 k( 57) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0031746 k( 58) = ( 0.5000000 -0.1804220 0.4847948), wk = 0.0031746 k( 59) = ( 0.5000000 -0.1683938 0.4933000), wk = 0.0031746 k( 60) = ( 0.5000000 -0.1563657 0.5018052), wk = 0.0031746 k( 61) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0031746 k( 62) = ( 0.5000000 -0.1323094 0.5188155), wk = 0.0031746 k( 63) = ( 0.5000000 -0.1202813 0.5273207), wk = 0.0031746 k( 64) = ( 0.5000000 -0.1082532 0.5358259), wk = 0.0031746 k( 65) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0031746 k( 66) = ( 0.5000000 -0.0841969 0.5528362), wk = 0.0031746 k( 67) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0031746 k( 68) = ( 0.5000000 -0.0601406 0.5698466), wk = 0.0031746 k( 69) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0031746 k( 70) = ( 0.5000000 -0.0360844 0.5868569), wk = 0.0031746 k( 71) = ( 0.5000000 -0.0240563 0.5953621), wk = 0.0031746 k( 72) = ( 0.5000000 -0.0120281 0.6038673), wk = 0.0031746 k( 73) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031746 k( 74) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031746 k( 75) = ( 0.4926471 0.0127357 0.6123724), wk = 0.0031746 k( 76) = ( 0.4852941 0.0254713 0.6123724), wk = 0.0031746 k( 77) = ( 0.4779412 0.0382070 0.6123724), wk = 0.0031746 k( 78) = ( 0.4705882 0.0509427 0.6123724), wk = 0.0031746 k( 79) = ( 0.4632353 0.0636783 0.6123724), wk = 0.0031746 k( 80) = ( 0.4558823 0.0764140 0.6123724), wk = 0.0031746 k( 81) = ( 0.4485294 0.0891497 0.6123724), wk = 0.0031746 k( 82) = ( 0.4411765 0.1018853 0.6123724), wk = 0.0031746 k( 83) = ( 0.4338235 0.1146210 0.6123724), wk = 0.0031746 k( 84) = ( 0.4264706 0.1273567 0.6123724), wk = 0.0031746 k( 85) = ( 0.4191177 0.1400923 0.6123724), wk = 0.0031746 k( 86) = ( 0.4117647 0.1528280 0.6123724), wk = 0.0031746 k( 87) = ( 0.4044118 0.1655637 0.6123724), wk = 0.0031746 k( 88) = ( 0.3970588 0.1782994 0.6123724), wk = 0.0031746 k( 89) = ( 0.3897059 0.1910350 0.6123724), wk = 0.0031746 k( 90) = ( 0.3823529 0.2037707 0.6123724), wk = 0.0031746 k( 91) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031746 k( 92) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031746 k( 93) = ( 0.3675000 0.2121762 0.6001250), wk = 0.0031746 k( 94) = ( 0.3600000 0.2078461 0.5878775), wk = 0.0031746 k( 95) = ( 0.3525000 0.2035160 0.5756301), wk = 0.0031746 k( 96) = ( 0.3450000 0.1991858 0.5633826), wk = 0.0031746 k( 97) = ( 0.3375000 0.1948557 0.5511352), wk = 0.0031746 k( 98) = ( 0.3300000 0.1905256 0.5388877), wk = 0.0031746 k( 99) = ( 0.3225000 0.1861955 0.5266403), wk = 0.0031746 k( 100) = ( 0.3150000 0.1818653 0.5143928), wk = 0.0031746 k( 101) = ( 0.3075000 0.1775352 0.5021454), wk = 0.0031746 k( 102) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0031746 k( 103) = ( 0.2925000 0.1688750 0.4776505), wk = 0.0031746 k( 104) = ( 0.2850000 0.1645448 0.4654031), wk = 0.0031746 k( 105) = ( 0.2775000 0.1602147 0.4531556), wk = 0.0031746 k( 106) = ( 0.2700000 0.1558846 0.4409082), wk = 0.0031746 k( 107) = ( 0.2625000 0.1515544 0.4286607), wk = 0.0031746 k( 108) = ( 0.2550000 0.1472243 0.4164133), wk = 0.0031746 k( 109) = ( 0.2475000 0.1428942 0.4041658), wk = 0.0031746 k( 110) = ( 0.2400000 0.1385641 0.3919184), wk = 0.0031746 k( 111) = ( 0.2325000 0.1342339 0.3796709), wk = 0.0031746 k( 112) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0031746 k( 113) = ( 0.2175000 0.1255737 0.3551760), wk = 0.0031746 k( 114) = ( 0.2100000 0.1212436 0.3429286), wk = 0.0031746 k( 115) = ( 0.2025000 0.1169134 0.3306811), wk = 0.0031746 k( 116) = ( 0.1950000 0.1125833 0.3184337), wk = 0.0031746 k( 117) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0031746 k( 118) = ( 0.1800000 0.1039230 0.2939388), wk = 0.0031746 k( 119) = ( 0.1725000 0.0995929 0.2816913), wk = 0.0031746 k( 120) = ( 0.1650000 0.0952628 0.2694439), wk = 0.0031746 k( 121) = ( 0.1575000 0.0909327 0.2571964), wk = 0.0031746 k( 122) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0031746 k( 123) = ( 0.1425000 0.0822724 0.2327015), wk = 0.0031746 k( 124) = ( 0.1350000 0.0779423 0.2204541), wk = 0.0031746 k( 125) = ( 0.1275000 0.0736122 0.2082066), wk = 0.0031746 k( 126) = ( 0.1200000 0.0692820 0.1959592), wk = 0.0031746 k( 127) = ( 0.1125000 0.0649519 0.1837117), wk = 0.0031746 k( 128) = ( 0.1050000 0.0606218 0.1714643), wk = 0.0031746 k( 129) = ( 0.0975000 0.0562917 0.1592168), wk = 0.0031746 k( 130) = ( 0.0900000 0.0519615 0.1469694), wk = 0.0031746 k( 131) = ( 0.0825000 0.0476314 0.1347219), wk = 0.0031746 k( 132) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0031746 k( 133) = ( 0.0675000 0.0389711 0.1102270), wk = 0.0031746 k( 134) = ( 0.0600000 0.0346410 0.0979796), wk = 0.0031746 k( 135) = ( 0.0525000 0.0303109 0.0857321), wk = 0.0031746 k( 136) = ( 0.0450000 0.0259808 0.0734847), wk = 0.0031746 k( 137) = ( 0.0375000 0.0216506 0.0612372), wk = 0.0031746 k( 138) = ( 0.0300000 0.0173205 0.0489898), wk = 0.0031746 k( 139) = ( 0.0225000 0.0129904 0.0367423), wk = 0.0031746 k( 140) = ( 0.0150000 0.0086603 0.0244949), wk = 0.0031746 k( 141) = ( 0.0075000 0.0043301 0.0122474), wk = 0.0031746 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 144) = ( 0.0121951 0.0070409 0.0049786), wk = 0.0031746 k( 145) = ( 0.0243902 0.0140817 0.0099573), wk = 0.0031746 k( 146) = ( 0.0365854 0.0211226 0.0149359), wk = 0.0031746 k( 147) = ( 0.0487805 0.0281634 0.0199146), wk = 0.0031746 k( 148) = ( 0.0609756 0.0352043 0.0248932), wk = 0.0031746 k( 149) = ( 0.0731707 0.0422451 0.0298718), wk = 0.0031746 k( 150) = ( 0.0853658 0.0492860 0.0348505), wk = 0.0031746 k( 151) = ( 0.0975610 0.0563269 0.0398291), wk = 0.0031746 k( 152) = ( 0.1097561 0.0633677 0.0448077), wk = 0.0031746 k( 153) = ( 0.1219512 0.0704086 0.0497864), wk = 0.0031746 k( 154) = ( 0.1341463 0.0774494 0.0547650), wk = 0.0031746 k( 155) = ( 0.1463415 0.0844903 0.0597437), wk = 0.0031746 k( 156) = ( 0.1585366 0.0915311 0.0647223), wk = 0.0031746 k( 157) = ( 0.1707317 0.0985720 0.0697009), wk = 0.0031746 k( 158) = ( 0.1829268 0.1056129 0.0746796), wk = 0.0031746 k( 159) = ( 0.1951219 0.1126537 0.0796582), wk = 0.0031746 k( 160) = ( 0.2073171 0.1196946 0.0846368), wk = 0.0031746 k( 161) = ( 0.2195122 0.1267354 0.0896155), wk = 0.0031746 k( 162) = ( 0.2317073 0.1337763 0.0945941), wk = 0.0031746 k( 163) = ( 0.2439024 0.1408171 0.0995728), wk = 0.0031746 k( 164) = ( 0.2560976 0.1478580 0.1045514), wk = 0.0031746 k( 165) = ( 0.2682927 0.1548989 0.1095300), wk = 0.0031746 k( 166) = ( 0.2804878 0.1619397 0.1145087), wk = 0.0031746 k( 167) = ( 0.2926829 0.1689806 0.1194873), wk = 0.0031746 k( 168) = ( 0.3048781 0.1760214 0.1244659), wk = 0.0031746 k( 169) = ( 0.3170732 0.1830623 0.1294446), wk = 0.0031746 k( 170) = ( 0.3292683 0.1901031 0.1344232), wk = 0.0031746 k( 171) = ( 0.3414634 0.1971440 0.1394019), wk = 0.0031746 k( 172) = ( 0.3536585 0.2041849 0.1443805), wk = 0.0031746 k( 173) = ( 0.3658537 0.2112257 0.1493591), wk = 0.0031746 k( 174) = ( 0.3780488 0.2182666 0.1543378), wk = 0.0031746 k( 175) = ( 0.3902439 0.2253074 0.1593164), wk = 0.0031746 k( 176) = ( 0.4024390 0.2323483 0.1642950), wk = 0.0031746 k( 177) = ( 0.4146341 0.2393891 0.1692737), wk = 0.0031746 k( 178) = ( 0.4268293 0.2464300 0.1742523), wk = 0.0031746 k( 179) = ( 0.4390244 0.2534708 0.1792310), wk = 0.0031746 k( 180) = ( 0.4512195 0.2605117 0.1842096), wk = 0.0031746 k( 181) = ( 0.4634146 0.2675526 0.1891882), wk = 0.0031746 k( 182) = ( 0.4756098 0.2745934 0.1941669), wk = 0.0031746 k( 183) = ( 0.4878049 0.2816343 0.1991455), wk = 0.0031746 k( 184) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031746 k( 185) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031746 k( 186) = ( 0.5043103 0.2762322 0.2111629), wk = 0.0031746 k( 187) = ( 0.5086207 0.2637893 0.2182017), wk = 0.0031746 k( 188) = ( 0.5129310 0.2513465 0.2252404), wk = 0.0031746 k( 189) = ( 0.5172414 0.2389036 0.2322792), wk = 0.0031746 k( 190) = ( 0.5215517 0.2264607 0.2393180), wk = 0.0031746 k( 191) = ( 0.5258621 0.2140178 0.2463567), wk = 0.0031746 k( 192) = ( 0.5301724 0.2015749 0.2533955), wk = 0.0031746 k( 193) = ( 0.5344828 0.1891320 0.2604343), wk = 0.0031746 k( 194) = ( 0.5387931 0.1766891 0.2674730), wk = 0.0031746 k( 195) = ( 0.5431035 0.1642462 0.2745118), wk = 0.0031746 k( 196) = ( 0.5474138 0.1518033 0.2815505), wk = 0.0031746 k( 197) = ( 0.5517241 0.1393604 0.2885893), wk = 0.0031746 k( 198) = ( 0.5560345 0.1269175 0.2956281), wk = 0.0031746 k( 199) = ( 0.5603448 0.1144746 0.3026668), wk = 0.0031746 k( 200) = ( 0.5646552 0.1020317 0.3097056), wk = 0.0031746 k( 201) = ( 0.5689655 0.0895888 0.3167444), wk = 0.0031746 k( 202) = ( 0.5732759 0.0771459 0.3237831), wk = 0.0031746 k( 203) = ( 0.5775862 0.0647030 0.3308219), wk = 0.0031746 k( 204) = ( 0.5818965 0.0522602 0.3378607), wk = 0.0031746 k( 205) = ( 0.5862069 0.0398173 0.3448994), wk = 0.0031746 k( 206) = ( 0.5905172 0.0273744 0.3519382), wk = 0.0031746 k( 207) = ( 0.5948276 0.0149315 0.3589769), wk = 0.0031746 k( 208) = ( 0.5991379 0.0024886 0.3660157), wk = 0.0031746 k( 209) = ( 0.6034483 -0.0099543 0.3730545), wk = 0.0031746 k( 210) = ( 0.6077586 -0.0223972 0.3800932), wk = 0.0031746 k( 211) = ( 0.6120690 -0.0348401 0.3871320), wk = 0.0031746 k( 212) = ( 0.6163793 -0.0472830 0.3941708), wk = 0.0031746 k( 213) = ( 0.6206897 -0.0597259 0.4012095), wk = 0.0031746 k( 214) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031746 k( 215) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031746 k( 216) = ( 0.6176471 -0.0679236 0.4202556), wk = 0.0031746 k( 217) = ( 0.6102941 -0.0636783 0.4322629), wk = 0.0031746 k( 218) = ( 0.6029412 -0.0594331 0.4442702), wk = 0.0031746 k( 219) = ( 0.5955882 -0.0551879 0.4562775), wk = 0.0031746 k( 220) = ( 0.5882353 -0.0509427 0.4682848), wk = 0.0031746 k( 221) = ( 0.5808823 -0.0466974 0.4802921), wk = 0.0031746 k( 222) = ( 0.5735294 -0.0424522 0.4922994), wk = 0.0031746 k( 223) = ( 0.5661765 -0.0382070 0.5043067), wk = 0.0031746 k( 224) = ( 0.5588235 -0.0339618 0.5163140), wk = 0.0031746 k( 225) = ( 0.5514706 -0.0297166 0.5283213), wk = 0.0031746 k( 226) = ( 0.5441177 -0.0254713 0.5403286), wk = 0.0031746 k( 227) = ( 0.5367647 -0.0212261 0.5523359), wk = 0.0031746 k( 228) = ( 0.5294118 -0.0169809 0.5643432), wk = 0.0031746 k( 229) = ( 0.5220588 -0.0127357 0.5763505), wk = 0.0031746 k( 230) = ( 0.5147059 -0.0084904 0.5883578), wk = 0.0031746 k( 231) = ( 0.5073529 -0.0042452 0.6003651), wk = 0.0031746 k( 232) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031746 k( 233) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031746 k( 234) = ( 0.5000000 0.0084904 0.6003651), wk = 0.0031746 k( 235) = ( 0.5000000 0.0169809 0.5883578), wk = 0.0031746 k( 236) = ( 0.5000000 0.0254713 0.5763505), wk = 0.0031746 k( 237) = ( 0.5000000 0.0339618 0.5643432), wk = 0.0031746 k( 238) = ( 0.5000000 0.0424522 0.5523359), wk = 0.0031746 k( 239) = ( 0.5000000 0.0509427 0.5403286), wk = 0.0031746 k( 240) = ( 0.5000000 0.0594331 0.5283213), wk = 0.0031746 k( 241) = ( 0.5000000 0.0679236 0.5163140), wk = 0.0031746 k( 242) = ( 0.5000000 0.0764140 0.5043067), wk = 0.0031746 k( 243) = ( 0.5000000 0.0849044 0.4922994), wk = 0.0031746 k( 244) = ( 0.5000000 0.0933949 0.4802921), wk = 0.0031746 k( 245) = ( 0.5000000 0.1018853 0.4682848), wk = 0.0031746 k( 246) = ( 0.5000000 0.1103758 0.4562775), wk = 0.0031746 k( 247) = ( 0.5000000 0.1188662 0.4442702), wk = 0.0031746 k( 248) = ( 0.5000000 0.1273567 0.4322629), wk = 0.0031746 k( 249) = ( 0.5000000 0.1358471 0.4202556), wk = 0.0031746 k( 250) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0031746 k( 251) = ( 0.5000000 0.1528280 0.3962410), wk = 0.0031746 k( 252) = ( 0.5000000 0.1613185 0.3842337), wk = 0.0031746 k( 253) = ( 0.5000000 0.1698089 0.3722264), wk = 0.0031746 k( 254) = ( 0.5000000 0.1782993 0.3602191), wk = 0.0031746 k( 255) = ( 0.5000000 0.1867898 0.3482118), wk = 0.0031746 k( 256) = ( 0.5000000 0.1952802 0.3362045), wk = 0.0031746 k( 257) = ( 0.5000000 0.2037707 0.3241972), wk = 0.0031746 k( 258) = ( 0.5000000 0.2122611 0.3121899), wk = 0.0031746 k( 259) = ( 0.5000000 0.2207516 0.3001826), wk = 0.0031746 k( 260) = ( 0.5000000 0.2292420 0.2881753), wk = 0.0031746 k( 261) = ( 0.5000000 0.2377325 0.2761680), wk = 0.0031746 k( 262) = ( 0.5000000 0.2462229 0.2641607), wk = 0.0031746 k( 263) = ( 0.5000000 0.2547134 0.2521533), wk = 0.0031746 k( 264) = ( 0.5000000 0.2632038 0.2401460), wk = 0.0031746 k( 265) = ( 0.5000000 0.2716942 0.2281387), wk = 0.0031746 k( 266) = ( 0.5000000 0.2801847 0.2161314), wk = 0.0031746 k( 267) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031746 k( 268) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031746 k( 269) = ( 0.4956897 0.2861866 0.2182017), wk = 0.0031746 k( 270) = ( 0.4913793 0.2836980 0.2322792), wk = 0.0031746 k( 271) = ( 0.4870690 0.2812094 0.2463567), wk = 0.0031746 k( 272) = ( 0.4827586 0.2787208 0.2604343), wk = 0.0031746 k( 273) = ( 0.4784483 0.2762322 0.2745118), wk = 0.0031746 k( 274) = ( 0.4741379 0.2737437 0.2885893), wk = 0.0031746 k( 275) = ( 0.4698276 0.2712551 0.3026668), wk = 0.0031746 k( 276) = ( 0.4655172 0.2687665 0.3167444), wk = 0.0031746 k( 277) = ( 0.4612069 0.2662779 0.3308219), wk = 0.0031746 k( 278) = ( 0.4568966 0.2637893 0.3448994), wk = 0.0031746 k( 279) = ( 0.4525862 0.2613008 0.3589769), wk = 0.0031746 k( 280) = ( 0.4482759 0.2588122 0.3730545), wk = 0.0031746 k( 281) = ( 0.4439655 0.2563236 0.3871320), wk = 0.0031746 k( 282) = ( 0.4396552 0.2538350 0.4012095), wk = 0.0031746 k( 283) = ( 0.4353448 0.2513465 0.4152870), wk = 0.0031746 k( 284) = ( 0.4310345 0.2488579 0.4293646), wk = 0.0031746 k( 285) = ( 0.4267241 0.2463693 0.4434421), wk = 0.0031746 k( 286) = ( 0.4224138 0.2438807 0.4575196), wk = 0.0031746 k( 287) = ( 0.4181034 0.2413921 0.4715972), wk = 0.0031746 k( 288) = ( 0.4137931 0.2389036 0.4856747), wk = 0.0031746 k( 289) = ( 0.4094828 0.2364150 0.4997522), wk = 0.0031746 k( 290) = ( 0.4051724 0.2339264 0.5138297), wk = 0.0031746 k( 291) = ( 0.4008621 0.2314378 0.5279073), wk = 0.0031746 k( 292) = ( 0.3965517 0.2289492 0.5419848), wk = 0.0031746 k( 293) = ( 0.3922414 0.2264607 0.5560623), wk = 0.0031746 k( 294) = ( 0.3879310 0.2239721 0.5701399), wk = 0.0031746 k( 295) = ( 0.3836207 0.2214835 0.5842174), wk = 0.0031746 k( 296) = ( 0.3793103 0.2189949 0.5982949), wk = 0.0031746 k( 297) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031746 k( 298) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031746 k( 299) = ( 0.6176471 -0.0849044 0.4082483), wk = 0.0031746 k( 300) = ( 0.6102941 -0.0976401 0.4082483), wk = 0.0031746 k( 301) = ( 0.6029412 -0.1103758 0.4082483), wk = 0.0031746 k( 302) = ( 0.5955882 -0.1231115 0.4082483), wk = 0.0031746 k( 303) = ( 0.5882353 -0.1358471 0.4082483), wk = 0.0031746 k( 304) = ( 0.5808823 -0.1485828 0.4082483), wk = 0.0031746 k( 305) = ( 0.5735294 -0.1613185 0.4082483), wk = 0.0031746 k( 306) = ( 0.5661765 -0.1740541 0.4082483), wk = 0.0031746 k( 307) = ( 0.5588235 -0.1867898 0.4082483), wk = 0.0031746 k( 308) = ( 0.5514706 -0.1995255 0.4082483), wk = 0.0031746 k( 309) = ( 0.5441177 -0.2122611 0.4082483), wk = 0.0031746 k( 310) = ( 0.5367647 -0.2249968 0.4082483), wk = 0.0031746 k( 311) = ( 0.5294118 -0.2377325 0.4082483), wk = 0.0031746 k( 312) = ( 0.5220588 -0.2504681 0.4082483), wk = 0.0031746 k( 313) = ( 0.5147059 -0.2632038 0.4082483), wk = 0.0031746 k( 314) = ( 0.5073529 -0.2759395 0.4082483), wk = 0.0031746 k( 315) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031746 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 2) = ( 0.0106383 -0.0000000 0.0106383), wk = 0.0031746 k( 3) = ( 0.0212766 -0.0000000 0.0212766), wk = 0.0031746 k( 4) = ( 0.0319149 -0.0000000 0.0319149), wk = 0.0031746 k( 5) = ( 0.0425532 -0.0000000 0.0425532), wk = 0.0031746 k( 6) = ( 0.0531915 -0.0000000 0.0531915), wk = 0.0031746 k( 7) = ( 0.0638298 0.0000000 0.0638298), wk = 0.0031746 k( 8) = ( 0.0744681 0.0000000 0.0744681), wk = 0.0031746 k( 9) = ( 0.0851064 -0.0000000 0.0851064), wk = 0.0031746 k( 10) = ( 0.0957447 -0.0000000 0.0957447), wk = 0.0031746 k( 11) = ( 0.1063830 -0.0000000 0.1063830), wk = 0.0031746 k( 12) = ( 0.1170213 -0.0000000 0.1170213), wk = 0.0031746 k( 13) = ( 0.1276596 0.0000000 0.1276596), wk = 0.0031746 k( 14) = ( 0.1382979 0.0000000 0.1382979), wk = 0.0031746 k( 15) = ( 0.1489362 0.0000000 0.1489362), wk = 0.0031746 k( 16) = ( 0.1595745 0.0000000 0.1595745), wk = 0.0031746 k( 17) = ( 0.1702128 -0.0000000 0.1702128), wk = 0.0031746 k( 18) = ( 0.1808511 -0.0000000 0.1808511), wk = 0.0031746 k( 19) = ( 0.1914894 -0.0000000 0.1914894), wk = 0.0031746 k( 20) = ( 0.2021277 -0.0000000 0.2021277), wk = 0.0031746 k( 21) = ( 0.2127660 -0.0000000 0.2127660), wk = 0.0031746 k( 22) = ( 0.2234043 -0.0000000 0.2234043), wk = 0.0031746 k( 23) = ( 0.2340425 -0.0000000 0.2340426), wk = 0.0031746 k( 24) = ( 0.2446809 -0.0000000 0.2446809), wk = 0.0031746 k( 25) = ( 0.2553191 0.0000000 0.2553192), wk = 0.0031746 k( 26) = ( 0.2659574 0.0000000 0.2659574), wk = 0.0031746 k( 27) = ( 0.2765957 0.0000000 0.2765957), wk = 0.0031746 k( 28) = ( 0.2872340 0.0000000 0.2872340), wk = 0.0031746 k( 29) = ( 0.2978723 0.0000000 0.2978723), wk = 0.0031746 k( 30) = ( 0.3085106 0.0000000 0.3085106), wk = 0.0031746 k( 31) = ( 0.3191489 0.0000000 0.3191489), wk = 0.0031746 k( 32) = ( 0.3297872 0.0000000 0.3297872), wk = 0.0031746 k( 33) = ( 0.3404255 0.0000000 0.3404255), wk = 0.0031746 k( 34) = ( 0.3510638 0.0000000 0.3510638), wk = 0.0031746 k( 35) = ( 0.3617021 0.0000000 0.3617021), wk = 0.0031746 k( 36) = ( 0.3723404 -0.0000000 0.3723404), wk = 0.0031746 k( 37) = ( 0.3829787 -0.0000000 0.3829787), wk = 0.0031746 k( 38) = ( 0.3936170 -0.0000000 0.3936170), wk = 0.0031746 k( 39) = ( 0.4042553 -0.0000000 0.4042553), wk = 0.0031746 k( 40) = ( 0.4148936 -0.0000000 0.4148936), wk = 0.0031746 k( 41) = ( 0.4255319 -0.0000000 0.4255319), wk = 0.0031746 k( 42) = ( 0.4361702 -0.0000000 0.4361702), wk = 0.0031746 k( 43) = ( 0.4468085 -0.0000000 0.4468085), wk = 0.0031746 k( 44) = ( 0.4574468 -0.0000000 0.4574468), wk = 0.0031746 k( 45) = ( 0.4680851 -0.0000000 0.4680851), wk = 0.0031746 k( 46) = ( 0.4787234 -0.0000000 0.4787234), wk = 0.0031746 k( 47) = ( 0.4893617 -0.0000000 0.4893617), wk = 0.0031746 k( 48) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031746 k( 49) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031746 k( 50) = ( 0.5000000 0.0104167 0.5104167), wk = 0.0031746 k( 51) = ( 0.5000000 0.0208333 0.5208333), wk = 0.0031746 k( 52) = ( 0.5000000 0.0312500 0.5312500), wk = 0.0031746 k( 53) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0031746 k( 54) = ( 0.5000000 0.0520833 0.5520833), wk = 0.0031746 k( 55) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0031746 k( 56) = ( 0.5000000 0.0729167 0.5729167), wk = 0.0031746 k( 57) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0031746 k( 58) = ( 0.5000000 0.0937500 0.5937500), wk = 0.0031746 k( 59) = ( 0.5000000 0.1041667 0.6041667), wk = 0.0031746 k( 60) = ( 0.5000000 0.1145833 0.6145833), wk = 0.0031746 k( 61) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0031746 k( 62) = ( 0.5000000 0.1354167 0.6354167), wk = 0.0031746 k( 63) = ( 0.5000000 0.1458333 0.6458333), wk = 0.0031746 k( 64) = ( 0.5000000 0.1562500 0.6562500), wk = 0.0031746 k( 65) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0031746 k( 66) = ( 0.5000000 0.1770833 0.6770833), wk = 0.0031746 k( 67) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0031746 k( 68) = ( 0.5000000 0.1979167 0.6979167), wk = 0.0031746 k( 69) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0031746 k( 70) = ( 0.5000000 0.2187500 0.7187500), wk = 0.0031746 k( 71) = ( 0.5000000 0.2291667 0.7291667), wk = 0.0031746 k( 72) = ( 0.5000000 0.2395833 0.7395833), wk = 0.0031746 k( 73) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031746 k( 74) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031746 k( 75) = ( 0.4926471 0.2573529 0.7500000), wk = 0.0031746 k( 76) = ( 0.4852941 0.2647059 0.7500000), wk = 0.0031746 k( 77) = ( 0.4779412 0.2720588 0.7500000), wk = 0.0031746 k( 78) = ( 0.4705882 0.2794118 0.7500000), wk = 0.0031746 k( 79) = ( 0.4632353 0.2867647 0.7500000), wk = 0.0031746 k( 80) = ( 0.4558823 0.2941177 0.7500000), wk = 0.0031746 k( 81) = ( 0.4485294 0.3014706 0.7500000), wk = 0.0031746 k( 82) = ( 0.4411765 0.3088235 0.7500000), wk = 0.0031746 k( 83) = ( 0.4338235 0.3161765 0.7500000), wk = 0.0031746 k( 84) = ( 0.4264706 0.3235294 0.7500000), wk = 0.0031746 k( 85) = ( 0.4191177 0.3308824 0.7500000), wk = 0.0031746 k( 86) = ( 0.4117647 0.3382353 0.7500000), wk = 0.0031746 k( 87) = ( 0.4044118 0.3455882 0.7500000), wk = 0.0031746 k( 88) = ( 0.3970588 0.3529412 0.7500000), wk = 0.0031746 k( 89) = ( 0.3897059 0.3602941 0.7500000), wk = 0.0031746 k( 90) = ( 0.3823529 0.3676471 0.7500000), wk = 0.0031746 k( 91) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031746 k( 92) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031746 k( 93) = ( 0.3675000 0.3675000 0.7350000), wk = 0.0031746 k( 94) = ( 0.3600000 0.3600000 0.7200000), wk = 0.0031746 k( 95) = ( 0.3525000 0.3525000 0.7050000), wk = 0.0031746 k( 96) = ( 0.3450000 0.3450000 0.6900000), wk = 0.0031746 k( 97) = ( 0.3375000 0.3375000 0.6750000), wk = 0.0031746 k( 98) = ( 0.3300000 0.3300000 0.6600000), wk = 0.0031746 k( 99) = ( 0.3225000 0.3225000 0.6450000), wk = 0.0031746 k( 100) = ( 0.3150000 0.3150000 0.6300000), wk = 0.0031746 k( 101) = ( 0.3075000 0.3075000 0.6150000), wk = 0.0031746 k( 102) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0031746 k( 103) = ( 0.2925000 0.2925000 0.5850000), wk = 0.0031746 k( 104) = ( 0.2850000 0.2850000 0.5700000), wk = 0.0031746 k( 105) = ( 0.2775000 0.2775000 0.5550000), wk = 0.0031746 k( 106) = ( 0.2700000 0.2700000 0.5400000), wk = 0.0031746 k( 107) = ( 0.2625000 0.2625000 0.5250000), wk = 0.0031746 k( 108) = ( 0.2550000 0.2550000 0.5100000), wk = 0.0031746 k( 109) = ( 0.2475000 0.2475000 0.4950000), wk = 0.0031746 k( 110) = ( 0.2400000 0.2400000 0.4800000), wk = 0.0031746 k( 111) = ( 0.2325000 0.2325000 0.4650000), wk = 0.0031746 k( 112) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0031746 k( 113) = ( 0.2175000 0.2175000 0.4350000), wk = 0.0031746 k( 114) = ( 0.2100000 0.2100000 0.4200000), wk = 0.0031746 k( 115) = ( 0.2025000 0.2025000 0.4050000), wk = 0.0031746 k( 116) = ( 0.1950000 0.1950000 0.3900000), wk = 0.0031746 k( 117) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0031746 k( 118) = ( 0.1800000 0.1800000 0.3600000), wk = 0.0031746 k( 119) = ( 0.1725000 0.1725000 0.3450000), wk = 0.0031746 k( 120) = ( 0.1650000 0.1650000 0.3300000), wk = 0.0031746 k( 121) = ( 0.1575000 0.1575000 0.3150000), wk = 0.0031746 k( 122) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0031746 k( 123) = ( 0.1425000 0.1425000 0.2850000), wk = 0.0031746 k( 124) = ( 0.1350000 0.1350000 0.2700000), wk = 0.0031746 k( 125) = ( 0.1275000 0.1275000 0.2550000), wk = 0.0031746 k( 126) = ( 0.1200000 0.1200000 0.2400000), wk = 0.0031746 k( 127) = ( 0.1125000 0.1125000 0.2250000), wk = 0.0031746 k( 128) = ( 0.1050000 0.1050000 0.2100000), wk = 0.0031746 k( 129) = ( 0.0975000 0.0975000 0.1950000), wk = 0.0031746 k( 130) = ( 0.0900000 0.0900000 0.1800000), wk = 0.0031746 k( 131) = ( 0.0825000 0.0825000 0.1650000), wk = 0.0031746 k( 132) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0031746 k( 133) = ( 0.0675000 0.0675000 0.1350000), wk = 0.0031746 k( 134) = ( 0.0600000 0.0600000 0.1200000), wk = 0.0031746 k( 135) = ( 0.0525000 0.0525000 0.1050000), wk = 0.0031746 k( 136) = ( 0.0450000 0.0450000 0.0900000), wk = 0.0031746 k( 137) = ( 0.0375000 0.0375000 0.0750000), wk = 0.0031746 k( 138) = ( 0.0300000 0.0300000 0.0600000), wk = 0.0031746 k( 139) = ( 0.0225000 0.0225000 0.0450000), wk = 0.0031746 k( 140) = ( 0.0150000 0.0150000 0.0300000), wk = 0.0031746 k( 141) = ( 0.0075000 0.0075000 0.0150000), wk = 0.0031746 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 144) = ( 0.0121951 0.0121951 0.0121951), wk = 0.0031746 k( 145) = ( 0.0243902 0.0243902 0.0243902), wk = 0.0031746 k( 146) = ( 0.0365854 0.0365854 0.0365854), wk = 0.0031746 k( 147) = ( 0.0487805 0.0487805 0.0487805), wk = 0.0031746 k( 148) = ( 0.0609756 0.0609756 0.0609756), wk = 0.0031746 k( 149) = ( 0.0731707 0.0731707 0.0731707), wk = 0.0031746 k( 150) = ( 0.0853658 0.0853659 0.0853659), wk = 0.0031746 k( 151) = ( 0.0975610 0.0975610 0.0975610), wk = 0.0031746 k( 152) = ( 0.1097561 0.1097561 0.1097561), wk = 0.0031746 k( 153) = ( 0.1219512 0.1219512 0.1219512), wk = 0.0031746 k( 154) = ( 0.1341463 0.1341463 0.1341463), wk = 0.0031746 k( 155) = ( 0.1463415 0.1463415 0.1463415), wk = 0.0031746 k( 156) = ( 0.1585366 0.1585366 0.1585366), wk = 0.0031746 k( 157) = ( 0.1707317 0.1707317 0.1707317), wk = 0.0031746 k( 158) = ( 0.1829268 0.1829268 0.1829268), wk = 0.0031746 k( 159) = ( 0.1951219 0.1951219 0.1951220), wk = 0.0031746 k( 160) = ( 0.2073171 0.2073171 0.2073171), wk = 0.0031746 k( 161) = ( 0.2195122 0.2195122 0.2195122), wk = 0.0031746 k( 162) = ( 0.2317073 0.2317073 0.2317073), wk = 0.0031746 k( 163) = ( 0.2439024 0.2439024 0.2439024), wk = 0.0031746 k( 164) = ( 0.2560976 0.2560976 0.2560976), wk = 0.0031746 k( 165) = ( 0.2682927 0.2682927 0.2682927), wk = 0.0031746 k( 166) = ( 0.2804878 0.2804878 0.2804878), wk = 0.0031746 k( 167) = ( 0.2926829 0.2926829 0.2926829), wk = 0.0031746 k( 168) = ( 0.3048781 0.3048781 0.3048781), wk = 0.0031746 k( 169) = ( 0.3170732 0.3170732 0.3170732), wk = 0.0031746 k( 170) = ( 0.3292683 0.3292683 0.3292683), wk = 0.0031746 k( 171) = ( 0.3414634 0.3414634 0.3414634), wk = 0.0031746 k( 172) = ( 0.3536585 0.3536585 0.3536585), wk = 0.0031746 k( 173) = ( 0.3658537 0.3658537 0.3658537), wk = 0.0031746 k( 174) = ( 0.3780488 0.3780488 0.3780488), wk = 0.0031746 k( 175) = ( 0.3902439 0.3902439 0.3902439), wk = 0.0031746 k( 176) = ( 0.4024390 0.4024390 0.4024390), wk = 0.0031746 k( 177) = ( 0.4146341 0.4146341 0.4146342), wk = 0.0031746 k( 178) = ( 0.4268293 0.4268293 0.4268293), wk = 0.0031746 k( 179) = ( 0.4390244 0.4390244 0.4390244), wk = 0.0031746 k( 180) = ( 0.4512195 0.4512195 0.4512195), wk = 0.0031746 k( 181) = ( 0.4634146 0.4634146 0.4634146), wk = 0.0031746 k( 182) = ( 0.4756098 0.4756098 0.4756098), wk = 0.0031746 k( 183) = ( 0.4878049 0.4878049 0.4878049), wk = 0.0031746 k( 184) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031746 k( 185) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031746 k( 186) = ( 0.5043103 0.4913793 0.5043103), wk = 0.0031746 k( 187) = ( 0.5086207 0.4827586 0.5086207), wk = 0.0031746 k( 188) = ( 0.5129310 0.4741379 0.5129310), wk = 0.0031746 k( 189) = ( 0.5172414 0.4655172 0.5172414), wk = 0.0031746 k( 190) = ( 0.5215517 0.4568966 0.5215517), wk = 0.0031746 k( 191) = ( 0.5258621 0.4482759 0.5258621), wk = 0.0031746 k( 192) = ( 0.5301724 0.4396552 0.5301724), wk = 0.0031746 k( 193) = ( 0.5344828 0.4310345 0.5344828), wk = 0.0031746 k( 194) = ( 0.5387931 0.4224138 0.5387931), wk = 0.0031746 k( 195) = ( 0.5431035 0.4137931 0.5431035), wk = 0.0031746 k( 196) = ( 0.5474138 0.4051724 0.5474138), wk = 0.0031746 k( 197) = ( 0.5517241 0.3965517 0.5517241), wk = 0.0031746 k( 198) = ( 0.5560345 0.3879310 0.5560345), wk = 0.0031746 k( 199) = ( 0.5603448 0.3793103 0.5603448), wk = 0.0031746 k( 200) = ( 0.5646552 0.3706897 0.5646552), wk = 0.0031746 k( 201) = ( 0.5689655 0.3620690 0.5689655), wk = 0.0031746 k( 202) = ( 0.5732759 0.3534483 0.5732759), wk = 0.0031746 k( 203) = ( 0.5775862 0.3448276 0.5775862), wk = 0.0031746 k( 204) = ( 0.5818965 0.3362069 0.5818965), wk = 0.0031746 k( 205) = ( 0.5862069 0.3275862 0.5862069), wk = 0.0031746 k( 206) = ( 0.5905172 0.3189655 0.5905172), wk = 0.0031746 k( 207) = ( 0.5948276 0.3103448 0.5948276), wk = 0.0031746 k( 208) = ( 0.5991379 0.3017241 0.5991379), wk = 0.0031746 k( 209) = ( 0.6034483 0.2931034 0.6034483), wk = 0.0031746 k( 210) = ( 0.6077586 0.2844828 0.6077586), wk = 0.0031746 k( 211) = ( 0.6120690 0.2758621 0.6120690), wk = 0.0031746 k( 212) = ( 0.6163793 0.2672414 0.6163793), wk = 0.0031746 k( 213) = ( 0.6206897 0.2586207 0.6206897), wk = 0.0031746 k( 214) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031746 k( 215) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031746 k( 216) = ( 0.6176471 0.2500000 0.6323529), wk = 0.0031746 k( 217) = ( 0.6102941 0.2500000 0.6397059), wk = 0.0031746 k( 218) = ( 0.6029412 0.2500000 0.6470588), wk = 0.0031746 k( 219) = ( 0.5955882 0.2500000 0.6544118), wk = 0.0031746 k( 220) = ( 0.5882353 0.2500000 0.6617647), wk = 0.0031746 k( 221) = ( 0.5808823 0.2500000 0.6691177), wk = 0.0031746 k( 222) = ( 0.5735294 0.2500000 0.6764706), wk = 0.0031746 k( 223) = ( 0.5661765 0.2500000 0.6838235), wk = 0.0031746 k( 224) = ( 0.5588235 0.2500000 0.6911765), wk = 0.0031746 k( 225) = ( 0.5514706 0.2500000 0.6985294), wk = 0.0031746 k( 226) = ( 0.5441177 0.2500000 0.7058824), wk = 0.0031746 k( 227) = ( 0.5367647 0.2500000 0.7132353), wk = 0.0031746 k( 228) = ( 0.5294118 0.2500000 0.7205882), wk = 0.0031746 k( 229) = ( 0.5220588 0.2500000 0.7279412), wk = 0.0031746 k( 230) = ( 0.5147059 0.2500000 0.7352941), wk = 0.0031746 k( 231) = ( 0.5073529 0.2500000 0.7426471), wk = 0.0031746 k( 232) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031746 k( 233) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031746 k( 234) = ( 0.5000000 0.2573529 0.7426471), wk = 0.0031746 k( 235) = ( 0.5000000 0.2647059 0.7352941), wk = 0.0031746 k( 236) = ( 0.5000000 0.2720588 0.7279412), wk = 0.0031746 k( 237) = ( 0.5000000 0.2794118 0.7205882), wk = 0.0031746 k( 238) = ( 0.5000000 0.2867647 0.7132353), wk = 0.0031746 k( 239) = ( 0.5000000 0.2941177 0.7058824), wk = 0.0031746 k( 240) = ( 0.5000000 0.3014706 0.6985294), wk = 0.0031746 k( 241) = ( 0.5000000 0.3088235 0.6911765), wk = 0.0031746 k( 242) = ( 0.5000000 0.3161765 0.6838235), wk = 0.0031746 k( 243) = ( 0.5000000 0.3235294 0.6764706), wk = 0.0031746 k( 244) = ( 0.5000000 0.3308823 0.6691177), wk = 0.0031746 k( 245) = ( 0.5000000 0.3382353 0.6617647), wk = 0.0031746 k( 246) = ( 0.5000000 0.3455882 0.6544118), wk = 0.0031746 k( 247) = ( 0.5000000 0.3529412 0.6470588), wk = 0.0031746 k( 248) = ( 0.5000000 0.3602941 0.6397059), wk = 0.0031746 k( 249) = ( 0.5000000 0.3676471 0.6323529), wk = 0.0031746 k( 250) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0031746 k( 251) = ( 0.5000000 0.3823529 0.6176471), wk = 0.0031746 k( 252) = ( 0.5000000 0.3897059 0.6102941), wk = 0.0031746 k( 253) = ( 0.5000000 0.3970588 0.6029412), wk = 0.0031746 k( 254) = ( 0.5000000 0.4044118 0.5955882), wk = 0.0031746 k( 255) = ( 0.5000000 0.4117647 0.5882353), wk = 0.0031746 k( 256) = ( 0.5000000 0.4191177 0.5808824), wk = 0.0031746 k( 257) = ( 0.5000000 0.4264706 0.5735294), wk = 0.0031746 k( 258) = ( 0.5000000 0.4338235 0.5661765), wk = 0.0031746 k( 259) = ( 0.5000000 0.4411765 0.5588235), wk = 0.0031746 k( 260) = ( 0.5000000 0.4485294 0.5514706), wk = 0.0031746 k( 261) = ( 0.5000000 0.4558824 0.5441177), wk = 0.0031746 k( 262) = ( 0.5000000 0.4632353 0.5367647), wk = 0.0031746 k( 263) = ( 0.5000000 0.4705882 0.5294118), wk = 0.0031746 k( 264) = ( 0.5000000 0.4779412 0.5220588), wk = 0.0031746 k( 265) = ( 0.5000000 0.4852941 0.5147059), wk = 0.0031746 k( 266) = ( 0.5000000 0.4926471 0.5073529), wk = 0.0031746 k( 267) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031746 k( 268) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031746 k( 269) = ( 0.4956897 0.4956897 0.5086207), wk = 0.0031746 k( 270) = ( 0.4913793 0.4913793 0.5172414), wk = 0.0031746 k( 271) = ( 0.4870690 0.4870690 0.5258621), wk = 0.0031746 k( 272) = ( 0.4827586 0.4827586 0.5344828), wk = 0.0031746 k( 273) = ( 0.4784483 0.4784483 0.5431035), wk = 0.0031746 k( 274) = ( 0.4741379 0.4741379 0.5517241), wk = 0.0031746 k( 275) = ( 0.4698276 0.4698276 0.5603448), wk = 0.0031746 k( 276) = ( 0.4655172 0.4655172 0.5689655), wk = 0.0031746 k( 277) = ( 0.4612069 0.4612069 0.5775862), wk = 0.0031746 k( 278) = ( 0.4568966 0.4568966 0.5862069), wk = 0.0031746 k( 279) = ( 0.4525862 0.4525862 0.5948276), wk = 0.0031746 k( 280) = ( 0.4482759 0.4482759 0.6034483), wk = 0.0031746 k( 281) = ( 0.4439655 0.4439655 0.6120690), wk = 0.0031746 k( 282) = ( 0.4396552 0.4396552 0.6206897), wk = 0.0031746 k( 283) = ( 0.4353448 0.4353448 0.6293103), wk = 0.0031746 k( 284) = ( 0.4310345 0.4310345 0.6379310), wk = 0.0031746 k( 285) = ( 0.4267241 0.4267241 0.6465517), wk = 0.0031746 k( 286) = ( 0.4224138 0.4224138 0.6551724), wk = 0.0031746 k( 287) = ( 0.4181034 0.4181034 0.6637931), wk = 0.0031746 k( 288) = ( 0.4137931 0.4137931 0.6724138), wk = 0.0031746 k( 289) = ( 0.4094828 0.4094828 0.6810345), wk = 0.0031746 k( 290) = ( 0.4051724 0.4051724 0.6896552), wk = 0.0031746 k( 291) = ( 0.4008621 0.4008621 0.6982759), wk = 0.0031746 k( 292) = ( 0.3965517 0.3965517 0.7068966), wk = 0.0031746 k( 293) = ( 0.3922414 0.3922414 0.7155172), wk = 0.0031746 k( 294) = ( 0.3879310 0.3879310 0.7241379), wk = 0.0031746 k( 295) = ( 0.3836207 0.3836207 0.7327586), wk = 0.0031746 k( 296) = ( 0.3793103 0.3793103 0.7413793), wk = 0.0031746 k( 297) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031746 k( 298) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031746 k( 299) = ( 0.6176471 0.2352941 0.6176471), wk = 0.0031746 k( 300) = ( 0.6102941 0.2205882 0.6102941), wk = 0.0031746 k( 301) = ( 0.6029412 0.2058823 0.6029412), wk = 0.0031746 k( 302) = ( 0.5955882 0.1911765 0.5955882), wk = 0.0031746 k( 303) = ( 0.5882353 0.1764706 0.5882353), wk = 0.0031746 k( 304) = ( 0.5808823 0.1617647 0.5808823), wk = 0.0031746 k( 305) = ( 0.5735294 0.1470588 0.5735294), wk = 0.0031746 k( 306) = ( 0.5661765 0.1323529 0.5661765), wk = 0.0031746 k( 307) = ( 0.5588235 0.1176471 0.5588235), wk = 0.0031746 k( 308) = ( 0.5514706 0.1029412 0.5514706), wk = 0.0031746 k( 309) = ( 0.5441177 0.0882353 0.5441177), wk = 0.0031746 k( 310) = ( 0.5367647 0.0735294 0.5367647), wk = 0.0031746 k( 311) = ( 0.5294118 0.0588235 0.5294118), wk = 0.0031746 k( 312) = ( 0.5220588 0.0441176 0.5220588), wk = 0.0031746 k( 313) = ( 0.5147059 0.0294118 0.5147059), wk = 0.0031746 k( 314) = ( 0.5073529 0.0147059 0.5073529), wk = 0.0031746 k( 315) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031746 Dense grid: 64767 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 30923 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 236, 34) NL pseudopotentials 0.15 Mb ( 118, 82) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1802) G-vector shells 0.00 Mb ( 465) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.49 Mb ( 236, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.09 Mb ( 82, 2, 34) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : ./MgAgSb.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.0 secs Computing kpt #: 2 total cpu time spent up to now is 3.4 secs Computing kpt #: 3 total cpu time spent up to now is 3.7 secs Computing kpt #: 4 total cpu time spent up to now is 4.0 secs Computing kpt #: 5 total cpu time spent up to now is 4.3 secs Computing kpt #: 6 total cpu time spent up to now is 4.6 secs Computing kpt #: 7 total cpu time spent up to now is 4.9 secs Computing kpt #: 8 total cpu time spent up to now is 5.2 secs Computing kpt #: 9 total cpu time spent up to now is 5.6 secs Computing kpt #: 10 total cpu time spent up to now is 5.9 secs Computing kpt #: 11 total cpu time spent up to now is 6.2 secs Computing kpt #: 12 total cpu time spent up to now is 6.5 secs Computing kpt #: 13 total cpu time spent up to now is 6.8 secs Computing kpt #: 14 total cpu time spent up to now is 7.2 secs Computing kpt #: 15 total cpu time spent up to now is 7.6 secs Computing kpt #: 16 total cpu time spent up to now is 7.9 secs Computing kpt #: 17 total cpu time spent up to now is 8.3 secs Computing kpt #: 18 total cpu time spent up to now is 8.6 secs Computing kpt #: 19 total cpu time spent up to now is 9.0 secs Computing kpt #: 20 total cpu time spent up to now is 9.4 secs Computing kpt #: 21 total cpu time spent up to now is 9.7 secs Computing kpt #: 22 total cpu time spent up to now is 10.1 secs Computing kpt #: 23 total cpu time spent up to now is 10.4 secs Computing kpt #: 24 total cpu time spent up to now is 10.8 secs Computing kpt #: 25 total cpu time spent up to now is 11.1 secs Computing kpt #: 26 total cpu time spent up to now is 11.5 secs Computing kpt #: 27 total cpu time spent up to now is 11.8 secs Computing kpt #: 28 total cpu time spent up to now is 12.2 secs Computing kpt #: 29 total cpu time spent up to now is 12.6 secs Computing kpt #: 30 total cpu time spent up to now is 13.0 secs Computing kpt #: 31 total cpu time spent up to now is 13.4 secs Computing kpt #: 32 total cpu time spent up to now is 13.8 secs Computing kpt #: 33 total cpu time spent up to now is 14.2 secs Computing kpt #: 34 total cpu time spent up to now is 14.6 secs Computing kpt #: 35 total cpu time spent up to now is 15.0 secs Computing kpt #: 36 total cpu time spent up to now is 15.4 secs Computing kpt #: 37 total cpu time spent up to now is 15.8 secs Computing kpt #: 38 total cpu time spent up to now is 16.2 secs Computing kpt #: 39 total cpu time spent up to now is 16.6 secs Computing kpt #: 40 total cpu time spent up to now is 17.0 secs Computing kpt #: 41 total cpu time spent up to now is 17.3 secs Computing kpt #: 42 total cpu time spent up to now is 17.7 secs Computing kpt #: 43 total cpu time spent up to now is 18.0 secs Computing kpt #: 44 total cpu time spent up to now is 18.4 secs Computing kpt #: 45 total cpu time spent up to now is 18.8 secs Computing kpt #: 46 total cpu time spent up to now is 19.1 secs Computing kpt #: 47 total cpu time spent up to now is 19.5 secs Computing kpt #: 48 total cpu time spent up to now is 19.9 secs Computing kpt #: 49 total cpu time spent up to now is 20.3 secs Computing kpt #: 50 total cpu time spent up to now is 20.6 secs Computing kpt #: 51 total cpu time spent up to now is 21.0 secs Computing kpt #: 52 total cpu time spent up to now is 21.3 secs Computing kpt #: 53 total cpu time spent up to now is 21.7 secs Computing kpt #: 54 total cpu time spent up to now is 22.0 secs Computing kpt #: 55 total cpu time spent up to now is 22.4 secs Computing kpt #: 56 total cpu time spent up to now is 22.8 secs Computing kpt #: 57 total cpu time spent up to now is 23.1 secs Computing kpt #: 58 total cpu time spent up to now is 23.5 secs Computing kpt #: 59 total cpu time spent up to now is 23.8 secs Computing kpt #: 60 total cpu time spent up to now is 24.2 secs Computing kpt #: 61 total cpu time spent up to now is 24.5 secs Computing kpt #: 62 total cpu time spent up to now is 24.9 secs Computing kpt #: 63 total cpu time spent up to now is 25.2 secs Computing kpt #: 64 total cpu time spent up to now is 25.6 secs Computing kpt #: 65 total cpu time spent up to now is 26.0 secs Computing kpt #: 66 total cpu time spent up to now is 26.3 secs Computing kpt #: 67 total cpu time spent up to now is 26.7 secs Computing kpt #: 68 total cpu time spent up to now is 27.0 secs Computing kpt #: 69 total cpu time spent up to now is 27.3 secs Computing kpt #: 70 total cpu time spent up to now is 27.6 secs Computing kpt #: 71 total cpu time spent up to now is 28.0 secs Computing kpt #: 72 total cpu time spent up to now is 28.3 secs Computing kpt #: 73 total cpu time spent up to now is 28.6 secs Computing kpt #: 74 total cpu time spent up to now is 28.9 secs Computing kpt #: 75 total cpu time spent up to now is 29.2 secs Computing kpt #: 76 total cpu time spent up to now is 29.6 secs Computing kpt #: 77 total cpu time spent up to now is 29.9 secs Computing kpt #: 78 total cpu time spent up to now is 30.3 secs Computing kpt #: 79 total cpu time spent up to now is 30.6 secs Computing kpt #: 80 total cpu time spent up to now is 30.9 secs Computing kpt #: 81 total cpu time spent up to now is 31.3 secs Computing kpt #: 82 total cpu time spent up to now is 31.6 secs Computing kpt #: 83 total cpu time spent up to now is 32.0 secs Computing kpt #: 84 total cpu time spent up to now is 32.3 secs Computing kpt #: 85 total cpu time spent up to now is 32.7 secs Computing kpt #: 86 total cpu time spent up to now is 33.1 secs Computing kpt #: 87 total cpu time spent up to now is 33.5 secs Computing kpt #: 88 total cpu time spent up to now is 33.8 secs Computing kpt #: 89 total cpu time spent up to now is 34.1 secs Computing kpt #: 90 total cpu time spent up to now is 34.8 secs Computing kpt #: 91 total cpu time spent up to now is 35.1 secs Computing kpt #: 92 total cpu time spent up to now is 35.5 secs Computing kpt #: 93 total cpu time spent up to now is 35.8 secs Computing kpt #: 94 total cpu time spent up to now is 36.2 secs Computing kpt #: 95 total cpu time spent up to now is 36.5 secs Computing kpt #: 96 total cpu time spent up to now is 36.8 secs Computing kpt #: 97 total cpu time spent up to now is 37.2 secs Computing kpt #: 98 total cpu time spent up to now is 37.5 secs Computing kpt #: 99 total cpu time spent up to now is 37.9 secs Computing kpt #: 100 total cpu time spent up to now is 38.2 secs Computing kpt #: 101 total cpu time spent up to now is 38.6 secs Computing kpt #: 102 total cpu time spent up to now is 38.9 secs Computing kpt #: 103 total cpu time spent up to now is 39.2 secs Computing kpt #: 104 total cpu time spent up to now is 39.6 secs Computing kpt #: 105 total cpu time spent up to now is 39.9 secs Computing kpt #: 106 total cpu time spent up to now is 40.2 secs Computing kpt #: 107 total cpu time spent up to now is 40.5 secs Computing kpt #: 108 total cpu time spent up to now is 40.8 secs Computing kpt #: 109 total cpu time spent up to now is 41.1 secs Computing kpt #: 110 total cpu time spent up to now is 41.4 secs Computing kpt #: 111 total cpu time spent up to now is 41.7 secs Computing kpt #: 112 total cpu time spent up to now is 42.1 secs Computing kpt #: 113 total cpu time spent up to now is 42.4 secs Computing kpt #: 114 total cpu time spent up to now is 42.7 secs Computing kpt #: 115 total cpu time spent up to now is 43.0 secs Computing kpt #: 116 total cpu time spent up to now is 43.3 secs Computing kpt #: 117 total cpu time spent up to now is 43.6 secs Computing kpt #: 118 total cpu time spent up to now is 43.9 secs Computing kpt #: 119 total cpu time spent up to now is 44.2 secs Computing kpt #: 120 total cpu time spent up to now is 44.6 secs Computing kpt #: 121 total cpu time spent up to now is 44.9 secs Computing kpt #: 122 total cpu time spent up to now is 45.2 secs Computing kpt #: 123 total cpu time spent up to now is 45.5 secs Computing kpt #: 124 total cpu time spent up to now is 45.8 secs Computing kpt #: 125 total cpu time spent up to now is 46.1 secs Computing kpt #: 126 total cpu time spent up to now is 46.4 secs Computing kpt #: 127 total cpu time spent up to now is 46.8 secs Computing kpt #: 128 total cpu time spent up to now is 47.1 secs Computing kpt #: 129 total cpu time spent up to now is 47.5 secs Computing kpt #: 130 total cpu time spent up to now is 47.8 secs Computing kpt #: 131 total cpu time spent up to now is 48.1 secs Computing kpt #: 132 total cpu time spent up to now is 48.4 secs Computing kpt #: 133 total cpu time spent up to now is 48.8 secs Computing kpt #: 134 total cpu time spent up to now is 49.1 secs Computing kpt #: 135 total cpu time spent up to now is 49.4 secs Computing kpt #: 136 total cpu time spent up to now is 49.7 secs Computing kpt #: 137 total cpu time spent up to now is 50.1 secs Computing kpt #: 138 total cpu time spent up to now is 50.4 secs Computing kpt #: 139 total cpu time spent up to now is 50.7 secs Computing kpt #: 140 total cpu time spent up to now is 51.0 secs Computing kpt #: 141 total cpu time spent up to now is 51.4 secs Computing kpt #: 142 total cpu time spent up to now is 51.7 secs Computing kpt #: 143 total cpu time spent up to now is 52.0 secs Computing kpt #: 144 total cpu time spent up to now is 52.3 secs Computing kpt #: 145 total cpu time spent up to now is 52.6 secs Computing kpt #: 146 total cpu time spent up to now is 52.9 secs Computing kpt #: 147 total cpu time spent up to now is 53.3 secs Computing kpt #: 148 total cpu time spent up to now is 53.8 secs Computing kpt #: 149 total cpu time spent up to now is 54.3 secs Computing kpt #: 150 total cpu time spent up to now is 54.7 secs Computing kpt #: 151 total cpu time spent up to now is 55.2 secs Computing kpt #: 152 total cpu time spent up to now is 55.6 secs Computing kpt #: 153 total cpu time spent up to now is 55.9 secs Computing kpt #: 154 total cpu time spent up to now is 56.3 secs Computing kpt #: 155 total cpu time spent up to now is 56.6 secs Computing kpt #: 156 total cpu time spent up to now is 56.9 secs Computing kpt #: 157 total cpu time spent up to now is 57.2 secs Computing kpt #: 158 total cpu time spent up to now is 57.5 secs Computing kpt #: 159 total cpu time spent up to now is 57.9 secs Computing kpt #: 160 total cpu time spent up to now is 58.2 secs Computing kpt #: 161 total cpu time spent up to now is 58.5 secs Computing kpt #: 162 total cpu time spent up to now is 58.8 secs Computing kpt #: 163 total cpu time spent up to now is 59.2 secs Computing kpt #: 164 total cpu time spent up to now is 59.5 secs Computing kpt #: 165 total cpu time spent up to now is 59.8 secs Computing kpt #: 166 total cpu time spent up to now is 60.1 secs Computing kpt #: 167 total cpu time spent up to now is 60.4 secs Computing kpt #: 168 total cpu time spent up to now is 60.8 secs Computing kpt #: 169 total cpu time spent up to now is 61.1 secs Computing kpt #: 170 total cpu time spent up to now is 61.5 secs Computing kpt #: 171 total cpu time spent up to now is 61.8 secs Computing kpt #: 172 total cpu time spent up to now is 62.2 secs Computing kpt #: 173 total cpu time spent up to now is 62.5 secs Computing kpt #: 174 total cpu time spent up to now is 62.9 secs Computing kpt #: 175 total cpu time spent up to now is 63.2 secs Computing kpt #: 176 total cpu time spent up to now is 63.5 secs Computing kpt #: 177 total cpu time spent up to now is 63.8 secs Computing kpt #: 178 total cpu time spent up to now is 64.2 secs Computing kpt #: 179 total cpu time spent up to now is 65.0 secs Computing kpt #: 180 total cpu time spent up to now is 65.3 secs Computing kpt #: 181 total cpu time spent up to now is 65.6 secs Computing kpt #: 182 total cpu time spent up to now is 65.9 secs Computing kpt #: 183 total cpu time spent up to now is 66.2 secs Computing kpt #: 184 total cpu time spent up to now is 66.5 secs Computing kpt #: 185 total cpu time spent up to now is 66.8 secs Computing kpt #: 186 total cpu time spent up to now is 67.2 secs Computing kpt #: 187 total cpu time spent up to now is 67.5 secs Computing kpt #: 188 total cpu time spent up to now is 67.8 secs Computing kpt #: 189 total cpu time spent up to now is 68.1 secs Computing kpt #: 190 total cpu time spent up to now is 68.5 secs Computing kpt #: 191 total cpu time spent up to now is 68.8 secs Computing kpt #: 192 total cpu time spent up to now is 69.1 secs Computing kpt #: 193 total cpu time spent up to now is 69.4 secs Computing kpt #: 194 total cpu time spent up to now is 69.8 secs Computing kpt #: 195 total cpu time spent up to now is 70.1 secs Computing kpt #: 196 total cpu time spent up to now is 70.5 secs Computing kpt #: 197 total cpu time spent up to now is 70.8 secs Computing kpt #: 198 total cpu time spent up to now is 71.2 secs Computing kpt #: 199 total cpu time spent up to now is 71.6 secs Computing kpt #: 200 total cpu time spent up to now is 71.9 secs Computing kpt #: 201 total cpu time spent up to now is 72.2 secs Computing kpt #: 202 total cpu time spent up to now is 72.6 secs Computing kpt #: 203 total cpu time spent up to now is 72.9 secs Computing kpt #: 204 total cpu time spent up to now is 73.3 secs Computing kpt #: 205 total cpu time spent up to now is 73.6 secs Computing kpt #: 206 total cpu time spent up to now is 73.9 secs Computing kpt #: 207 total cpu time spent up to now is 74.2 secs Computing kpt #: 208 total cpu time spent up to now is 74.6 secs Computing kpt #: 209 total cpu time spent up to now is 74.9 secs Computing kpt #: 210 total cpu time spent up to now is 75.2 secs Computing kpt #: 211 total cpu time spent up to now is 75.6 secs Computing kpt #: 212 total cpu time spent up to now is 75.9 secs Computing kpt #: 213 total cpu time spent up to now is 76.3 secs Computing kpt #: 214 total cpu time spent up to now is 76.6 secs Computing kpt #: 215 total cpu time spent up to now is 77.0 secs Computing kpt #: 216 total cpu time spent up to now is 77.3 secs Computing kpt #: 217 total cpu time spent up to now is 77.7 secs Computing kpt #: 218 total cpu time spent up to now is 78.0 secs Computing kpt #: 219 total cpu time spent up to now is 78.4 secs Computing kpt #: 220 total cpu time spent up to now is 78.7 secs Computing kpt #: 221 total cpu time spent up to now is 79.1 secs Computing kpt #: 222 total cpu time spent up to now is 79.5 secs Computing kpt #: 223 total cpu time spent up to now is 79.8 secs Computing kpt #: 224 total cpu time spent up to now is 80.1 secs Computing kpt #: 225 total cpu time spent up to now is 80.5 secs Computing kpt #: 226 total cpu time spent up to now is 80.8 secs Computing kpt #: 227 total cpu time spent up to now is 81.1 secs Computing kpt #: 228 total cpu time spent up to now is 81.4 secs Computing kpt #: 229 total cpu time spent up to now is 81.8 secs Computing kpt #: 230 total cpu time spent up to now is 82.1 secs Computing kpt #: 231 total cpu time spent up to now is 82.5 secs Computing kpt #: 232 total cpu time spent up to now is 82.8 secs Computing kpt #: 233 total cpu time spent up to now is 83.1 secs Computing kpt #: 234 total cpu time spent up to now is 83.4 secs Computing kpt #: 235 total cpu time spent up to now is 83.7 secs Computing kpt #: 236 total cpu time spent up to now is 84.0 secs Computing kpt #: 237 total cpu time spent up to now is 84.3 secs Computing kpt #: 238 total cpu time spent up to now is 84.7 secs Computing kpt #: 239 total cpu time spent up to now is 85.0 secs Computing kpt #: 240 total cpu time spent up to now is 85.3 secs Computing kpt #: 241 total cpu time spent up to now is 85.7 secs Computing kpt #: 242 total cpu time spent up to now is 86.0 secs Computing kpt #: 243 total cpu time spent up to now is 86.3 secs Computing kpt #: 244 total cpu time spent up to now is 86.7 secs Computing kpt #: 245 total cpu time spent up to now is 87.0 secs Computing kpt #: 246 total cpu time spent up to now is 87.4 secs Computing kpt #: 247 total cpu time spent up to now is 87.8 secs Computing kpt #: 248 total cpu time spent up to now is 88.1 secs Computing kpt #: 249 total cpu time spent up to now is 88.5 secs Computing kpt #: 250 total cpu time spent up to now is 88.9 secs Computing kpt #: 251 total cpu time spent up to now is 89.2 secs Computing kpt #: 252 total cpu time spent up to now is 89.6 secs Computing kpt #: 253 total cpu time spent up to now is 90.0 secs Computing kpt #: 254 total cpu time spent up to now is 90.3 secs Computing kpt #: 255 total cpu time spent up to now is 90.7 secs Computing kpt #: 256 total cpu time spent up to now is 91.0 secs Computing kpt #: 257 total cpu time spent up to now is 91.3 secs Computing kpt #: 258 total cpu time spent up to now is 91.7 secs Computing kpt #: 259 total cpu time spent up to now is 92.0 secs Computing kpt #: 260 total cpu time spent up to now is 92.3 secs Computing kpt #: 261 total cpu time spent up to now is 92.6 secs Computing kpt #: 262 total cpu time spent up to now is 93.0 secs Computing kpt #: 263 total cpu time spent up to now is 93.3 secs Computing kpt #: 264 total cpu time spent up to now is 93.7 secs Computing kpt #: 265 total cpu time spent up to now is 94.0 secs Computing kpt #: 266 total cpu time spent up to now is 94.3 secs Computing kpt #: 267 total cpu time spent up to now is 94.6 secs Computing kpt #: 268 total cpu time spent up to now is 94.9 secs Computing kpt #: 269 total cpu time spent up to now is 95.2 secs Computing kpt #: 270 total cpu time spent up to now is 95.5 secs Computing kpt #: 271 total cpu time spent up to now is 95.9 secs Computing kpt #: 272 total cpu time spent up to now is 96.2 secs Computing kpt #: 273 total cpu time spent up to now is 96.5 secs Computing kpt #: 274 total cpu time spent up to now is 96.8 secs Computing kpt #: 275 total cpu time spent up to now is 97.1 secs Computing kpt #: 276 total cpu time spent up to now is 97.5 secs Computing kpt #: 277 total cpu time spent up to now is 97.8 secs Computing kpt #: 278 total cpu time spent up to now is 98.1 secs Computing kpt #: 279 total cpu time spent up to now is 98.4 secs Computing kpt #: 280 total cpu time spent up to now is 98.8 secs Computing kpt #: 281 total cpu time spent up to now is 99.1 secs Computing kpt #: 282 total cpu time spent up to now is 99.5 secs Computing kpt #: 283 total cpu time spent up to now is 99.9 secs Computing kpt #: 284 total cpu time spent up to now is 100.2 secs Computing kpt #: 285 total cpu time spent up to now is 100.5 secs Computing kpt #: 286 total cpu time spent up to now is 100.9 secs Computing kpt #: 287 total cpu time spent up to now is 101.2 secs Computing kpt #: 288 total cpu time spent up to now is 101.5 secs Computing kpt #: 289 total cpu time spent up to now is 101.9 secs Computing kpt #: 290 total cpu time spent up to now is 102.2 secs Computing kpt #: 291 total cpu time spent up to now is 102.6 secs Computing kpt #: 292 total cpu time spent up to now is 103.0 secs Computing kpt #: 293 total cpu time spent up to now is 103.3 secs Computing kpt #: 294 total cpu time spent up to now is 103.7 secs Computing kpt #: 295 total cpu time spent up to now is 104.0 secs Computing kpt #: 296 total cpu time spent up to now is 104.3 secs Computing kpt #: 297 total cpu time spent up to now is 104.7 secs Computing kpt #: 298 total cpu time spent up to now is 105.0 secs Computing kpt #: 299 total cpu time spent up to now is 105.4 secs Computing kpt #: 300 total cpu time spent up to now is 105.7 secs Computing kpt #: 301 total cpu time spent up to now is 106.1 secs Computing kpt #: 302 total cpu time spent up to now is 106.4 secs Computing kpt #: 303 total cpu time spent up to now is 106.8 secs Computing kpt #: 304 total cpu time spent up to now is 107.2 secs Computing kpt #: 305 total cpu time spent up to now is 107.5 secs Computing kpt #: 306 total cpu time spent up to now is 107.8 secs Computing kpt #: 307 total cpu time spent up to now is 108.2 secs Computing kpt #: 308 total cpu time spent up to now is 108.5 secs Computing kpt #: 309 total cpu time spent up to now is 108.9 secs Computing kpt #: 310 total cpu time spent up to now is 109.2 secs Computing kpt #: 311 total cpu time spent up to now is 109.5 secs Computing kpt #: 312 total cpu time spent up to now is 109.9 secs Computing kpt #: 313 total cpu time spent up to now is 110.3 secs Computing kpt #: 314 total cpu time spent up to now is 110.6 secs Computing kpt #: 315 total cpu time spent up to now is 111.0 secs ethr = 3.85E-08, avg # of iterations = 14.5 total cpu time spent up to now is 111.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -69.7421 -69.7421 -36.6821 -36.6821 -36.3937 -36.3937 -36.3937 -36.3937 -3.2154 -3.2154 1.3637 1.3637 1.3637 1.3637 1.6580 1.6580 2.1719 2.1719 2.1719 2.1719 6.2674 6.2674 7.1983 7.1983 7.7691 7.7691 7.7691 7.7691 9.9667 9.9667 10.2253 10.2253 10.2253 10.2253 k = 0.0106-0.0061 0.0087 ( 3839 PWs) bands (ev): -69.7421 -69.7421 -36.6821 -36.6821 -36.3937 -36.3937 -36.3937 -36.3937 -3.2144 -3.2144 1.3627 1.3627 1.3647 1.3647 1.6580 1.6580 2.1705 2.1705 2.1731 2.1731 6.2591 6.2591 7.1984 7.1984 7.7613 7.7613 7.7728 7.7728 9.9701 9.9701 10.2225 10.2225 10.2319 10.2319 k = 0.0213-0.0123 0.0174 ( 3839 PWs) bands (ev): -69.7421 -69.7421 -36.6821 -36.6821 -36.3937 -36.3937 -36.3937 -36.3937 -3.2113 -3.2113 1.3617 1.3617 1.3659 1.3659 1.6580 1.6580 2.1690 2.1690 2.1743 2.1743 6.2349 6.2349 7.1973 7.1973 7.7384 7.7384 7.7842 7.7842 9.9771 9.9771 10.2172 10.2172 10.2514 10.2514 k = 0.0319-0.0184 0.0261 ( 3839 PWs) bands (ev): -69.7421 -69.7421 -36.6821 -36.6821 -36.3937 -36.3937 -36.3937 -36.3937 -3.2061 -3.2061 1.3604 1.3604 1.3674 1.3674 1.6581 1.6581 2.1673 2.1673 2.1754 2.1754 6.1969 6.1969 7.1917 7.1917 7.7014 7.7014 7.8053 7.8053 9.9780 9.9780 10.2190 10.2190 10.2834 10.2834 k = 0.0426-0.0246 0.0347 ( 3839 PWs) bands (ev): -69.7421 -69.7421 -36.6821 -36.6821 -36.3937 -36.3937 -36.3937 -36.3937 -3.1989 -3.1989 1.3588 1.3588 1.3694 1.3694 1.6583 1.6583 2.1654 2.1654 2.1764 2.1764 6.1475 6.1475 7.1775 7.1775 7.6518 7.6518 7.8377 7.8377 9.9603 9.9603 10.2404 10.2404 10.3270 10.3270 k = 0.0532-0.0307 0.0434 ( 3839 PWs) bands (ev): -69.7421 -69.7421 -36.6821 -36.6821 -36.3937 -36.3937 -36.3937 -36.3937 -3.1897 -3.1897 1.3568 1.3568 1.3718 1.3718 1.6586 1.6586 2.1634 2.1634 2.1774 2.1774 6.0896 6.0896 7.1524 7.1524 7.5915 7.5915 7.8820 7.8820 9.9197 9.9197 10.2857 10.2857 10.3812 10.3812 k = 0.0638-0.0369 0.0521 ( 3843 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3937 -36.3937 -36.3937 -36.3937 -3.1784 -3.1784 1.3544 1.3544 1.3746 1.3746 1.6590 1.6590 2.1611 2.1611 2.1785 2.1785 6.0251 6.0251 7.1156 7.1156 7.5222 7.5222 7.9371 7.9371 9.8611 9.8611 10.3501 10.3501 10.4449 10.4449 k = 0.0745-0.0430 0.0608 ( 3843 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3937 -36.3937 -36.3937 -36.3937 -3.1652 -3.1652 1.3515 1.3515 1.3779 1.3779 1.6598 1.6598 2.1587 2.1587 2.1795 2.1795 5.9559 5.9559 7.0680 7.0680 7.4455 7.4455 8.0006 8.0006 9.7905 9.7905 10.4275 10.4275 10.5171 10.5171 k = 0.0851-0.0491 0.0695 ( 3843 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3937 -36.3937 -36.3937 -36.3937 -3.1500 -3.1500 1.3480 1.3480 1.3816 1.3816 1.6608 1.6608 2.1561 2.1561 2.1806 2.1806 5.8834 5.8834 7.0110 7.0110 7.3632 7.3632 8.0693 8.0693 9.7128 9.7128 10.5139 10.5139 10.5968 10.5968 k = 0.0957-0.0553 0.0782 ( 3851 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3937 -36.3937 -36.3937 -36.3937 -3.1329 -3.1329 1.3440 1.3440 1.3858 1.3858 1.6622 1.6622 2.1532 2.1532 2.1818 2.1818 5.8085 5.8085 6.9465 6.9465 7.2764 7.2764 8.1399 8.1399 9.6316 9.6316 10.6061 10.6061 10.6833 10.6833 k = 0.1064-0.0614 0.0869 ( 3851 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3937 -36.3937 -36.3937 -36.3937 -3.1139 -3.1139 1.3394 1.3394 1.3905 1.3905 1.6641 1.6641 2.1501 2.1501 2.1831 2.1831 5.7319 5.7319 6.8758 6.8758 7.1863 7.1863 8.2084 8.2084 9.5507 9.5507 10.7018 10.7018 10.7760 10.7760 k = 0.1170-0.0676 0.0955 ( 3855 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3937 -36.3937 -36.3937 -36.3937 -3.0930 -3.0930 1.3343 1.3343 1.3957 1.3957 1.6666 1.6666 2.1469 2.1469 2.1844 2.1844 5.6540 5.6540 6.8004 6.8004 7.0937 7.0937 8.2704 8.2704 9.4739 9.4739 10.7993 10.7993 10.8741 10.8741 k = 0.1277-0.0737 0.1042 ( 3863 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3938 -36.3938 -3.0704 -3.0704 1.3286 1.3286 1.4013 1.4013 1.6696 1.6696 2.1435 2.1435 2.1859 2.1859 5.5753 5.5753 6.7214 6.7214 6.9996 6.9996 8.3204 8.3204 9.4061 9.4061 10.8975 10.8975 10.9767 10.9767 k = 0.1383-0.0798 0.1129 ( 3859 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3938 -36.3938 -3.0460 -3.0460 1.3225 1.3225 1.4073 1.4073 1.6733 1.6733 2.1401 2.1401 2.1875 2.1875 5.4959 5.4959 6.6397 6.6397 6.9044 6.9044 8.3524 8.3524 9.3524 9.3524 10.9948 10.9948 11.0828 11.0828 k = 0.1489-0.0860 0.1216 ( 3855 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3937 -36.3937 -3.0200 -3.0200 1.3158 1.3158 1.4138 1.4138 1.6776 1.6776 2.1364 2.1364 2.1894 2.1894 5.4159 5.4159 6.5560 6.5560 6.8088 6.8088 8.3608 8.3608 9.3170 9.3170 11.0713 11.0713 11.1231 11.1231 k = 0.1596-0.0921 0.1303 ( 3863 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3938 -36.3938 -2.9924 -2.9924 1.3088 1.3088 1.4206 1.4206 1.6826 1.6826 2.1327 2.1327 2.1913 2.1913 5.3354 5.3354 6.4710 6.4710 6.7132 6.7132 8.3428 8.3428 9.3016 9.3016 11.0225 11.0225 11.2013 11.2013 k = 0.1702-0.0983 0.1390 ( 3863 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3938 -36.3938 -2.9632 -2.9632 1.3014 1.3014 1.4278 1.4278 1.6883 1.6883 2.1289 2.1289 2.1934 2.1934 5.2544 5.2544 6.3852 6.3852 6.6180 6.6180 8.2996 8.2996 9.3029 9.3029 10.9713 10.9713 11.2992 11.2992 k = 0.1809-0.1044 0.1477 ( 3879 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3938 -36.3938 -2.9326 -2.9326 1.2937 1.2937 1.4353 1.4353 1.6946 1.6946 2.1250 2.1250 2.1957 2.1957 5.1728 5.1728 6.2990 6.2990 6.5235 6.5235 8.2360 8.2360 9.3144 9.3144 10.9382 10.9382 11.3984 11.3984 k = 0.1915-0.1106 0.1564 ( 3887 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3938 -36.3938 -36.3938 -36.3938 -2.9007 -2.9007 1.2860 1.2860 1.4432 1.4432 1.7016 1.7016 2.1212 2.1212 2.1981 2.1981 5.0906 5.0906 6.2129 6.2129 6.4299 6.4299 8.1577 8.1577 9.3289 9.3289 10.9262 10.9262 11.4979 11.4979 k = 0.2021-0.1167 0.1650 ( 3895 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.8676 -2.8676 1.2783 1.2783 1.4514 1.4514 1.7093 1.7093 2.1174 2.1174 2.2007 2.2007 5.0078 5.0078 6.1272 6.1272 6.3376 6.3376 8.0698 8.0698 9.3402 9.3402 10.9367 10.9367 11.5976 11.5976 k = 0.2128-0.1228 0.1737 ( 3887 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3938 -36.3938 -36.3938 -36.3938 -2.8333 -2.8333 1.2708 1.2708 1.4599 1.4599 1.7175 1.7175 2.1138 2.1138 2.2036 2.2036 4.9242 4.9242 6.0421 6.0421 6.2468 6.2468 7.9763 7.9763 9.3444 9.3444 10.9700 10.9700 11.6975 11.6975 k = 0.2234-0.1290 0.1824 ( 3903 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.7979 -2.7979 1.2635 1.2635 1.4686 1.4686 1.7262 1.7262 2.1102 2.1102 2.2065 2.2065 4.8398 4.8398 5.9580 5.9580 6.1575 6.1575 7.8798 7.8798 9.3399 9.3399 11.0249 11.0249 11.7976 11.7976 k = 0.2340-0.1351 0.1911 ( 3903 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.7617 -2.7617 1.2567 1.2567 1.4776 1.4776 1.7354 1.7354 2.1068 2.1068 2.2097 2.2097 4.7545 4.7545 5.8750 5.8750 6.0701 6.0701 7.7826 7.7826 9.3268 9.3268 11.0996 11.0996 11.8979 11.8979 k = 0.2447-0.1413 0.1998 ( 3895 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.7247 -2.7247 1.2505 1.2505 1.4867 1.4868 1.7451 1.7451 2.1037 2.1037 2.2131 2.2131 4.6683 4.6683 5.7934 5.7934 5.9846 5.9846 7.6862 7.6862 9.3061 9.3061 11.1913 11.1913 11.9986 11.9986 k = 0.2553-0.1474 0.2085 ( 3895 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.6871 -2.6871 1.2450 1.2450 1.4961 1.4961 1.7550 1.7550 2.1008 2.1008 2.2166 2.2166 4.5811 4.5811 5.7133 5.7133 5.9013 5.9013 7.5916 7.5916 9.2794 9.2794 11.2974 11.2974 12.0998 12.0998 k = 0.2660-0.1536 0.2172 ( 3912 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.6491 -2.6491 1.2403 1.2403 1.5054 1.5054 1.7652 1.7652 2.0981 2.0981 2.2203 2.2203 4.4931 4.4931 5.6349 5.6349 5.8202 5.8202 7.4998 7.4998 9.2484 9.2484 11.4151 11.4151 12.2016 12.2016 k = 0.2766-0.1597 0.2258 ( 3912 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.6107 -2.6107 1.2367 1.2367 1.5149 1.5149 1.7755 1.7755 2.0959 2.0959 2.2242 2.2242 4.4043 4.4043 5.5585 5.5585 5.7415 5.7415 7.4113 7.4113 9.2146 9.2146 11.5424 11.5424 12.3043 12.3043 k = 0.2872-0.1658 0.2345 ( 3900 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.5722 -2.5722 1.2342 1.2342 1.5246 1.5246 1.7859 1.7859 2.0940 2.0941 2.2283 2.2283 4.3149 4.3149 5.4841 5.4841 5.6654 5.6654 7.3267 7.3267 9.1791 9.1791 11.6770 11.6770 12.4078 12.4078 k = 0.2979-0.1720 0.2432 ( 3900 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.5337 -2.5337 1.2329 1.2329 1.5342 1.5342 1.7962 1.7962 2.0927 2.0927 2.2325 2.2325 4.2249 4.2249 5.4120 5.4120 5.5919 5.5919 7.2463 7.2463 9.1429 9.1429 11.8174 11.8174 12.5125 12.5125 k = 0.3085-0.1781 0.2519 ( 3896 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.4955 -2.4955 1.2330 1.2330 1.5438 1.5438 1.8064 1.8064 2.0918 2.0918 2.2369 2.2369 4.1347 4.1347 5.3422 5.3422 5.5211 5.5211 7.1704 7.1704 9.1068 9.1068 11.9619 11.9619 12.6185 12.6185 k = 0.3191-0.1843 0.2606 ( 3896 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.4577 -2.4577 1.2344 1.2344 1.5534 1.5534 1.8162 1.8162 2.0914 2.0914 2.2413 2.2413 4.0445 4.0445 5.2749 5.2749 5.4532 5.4532 7.0990 7.0990 9.0713 9.0713 12.1093 12.1093 12.7261 12.7261 k = 0.3298-0.1904 0.2693 ( 3916 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.4205 -2.4205 1.2373 1.2373 1.5628 1.5628 1.8255 1.8255 2.0915 2.0915 2.2459 2.2459 3.9545 3.9545 5.2103 5.2103 5.3883 5.3883 7.0323 7.0323 9.0369 9.0369 12.2579 12.2579 12.8355 12.8355 k = 0.3404-0.1965 0.2780 ( 3916 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.3842 -2.3842 1.2418 1.2418 1.5723 1.5723 1.8343 1.8343 2.0922 2.0922 2.2506 2.2506 3.8653 3.8653 5.1485 5.1485 5.3266 5.3266 6.9703 6.9703 9.0038 9.0038 12.4067 12.4067 12.9473 12.9473 k = 0.3511-0.2027 0.2866 ( 3900 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.3489 -2.3489 1.2477 1.2477 1.5819 1.5819 1.8425 1.8425 2.0936 2.0936 2.2556 2.2556 3.7772 3.7772 5.0897 5.0897 5.2680 5.2680 6.9129 6.9129 8.9724 8.9724 12.5539 12.5539 13.0618 13.0618 k = 0.3617-0.2088 0.2953 ( 3900 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.3148 -2.3148 1.2551 1.2551 1.5913 1.5913 1.8497 1.8497 2.0954 2.0954 2.2605 2.2605 3.6906 3.6906 5.0340 5.0340 5.2129 5.2129 6.8602 6.8602 8.9428 8.9428 12.6982 12.6982 13.1795 13.1795 k = 0.3723-0.2150 0.3040 ( 3900 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.2823 -2.2823 1.2638 1.2638 1.6008 1.6008 1.8560 1.8560 2.0978 2.0978 2.2654 2.2654 3.6061 3.6061 4.9816 4.9816 5.1612 5.1612 6.8120 6.8120 8.9151 8.9151 12.8377 12.8377 13.3010 13.3010 k = 0.3830-0.2211 0.3127 ( 3904 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.2514 -2.2514 1.2738 1.2738 1.6103 1.6103 1.8612 1.8612 2.1007 2.1007 2.2703 2.2703 3.5243 3.5243 4.9327 4.9327 5.1131 5.1131 6.7683 6.7683 8.8894 8.8894 12.9709 12.9709 13.4262 13.4262 k = 0.3936-0.2273 0.3214 ( 3904 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.2224 -2.2224 1.2847 1.2847 1.6199 1.6199 1.8652 1.8652 2.1040 2.1040 2.2753 2.2753 3.4458 3.4458 4.8873 4.8873 5.0687 5.0687 6.7289 6.7289 8.8659 8.8659 13.0966 13.0966 13.5550 13.5550 k = 0.4043-0.2334 0.3301 ( 3904 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.1954 -2.1954 1.2963 1.2963 1.6296 1.6296 1.8680 1.8680 2.1076 2.1076 2.2801 2.2801 3.3712 3.3712 4.8457 4.8457 5.0281 5.0281 6.6936 6.6936 8.8445 8.8445 13.2138 13.2138 13.6860 13.6860 k = 0.4149-0.2395 0.3388 ( 3896 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.1708 -2.1708 1.3085 1.3085 1.6395 1.6395 1.8695 1.8695 2.1114 2.1114 2.2848 2.2848 3.3012 3.3012 4.8080 4.8080 4.9914 4.9914 6.6625 6.6625 8.8253 8.8253 13.3218 13.3218 13.8031 13.8031 k = 0.4255-0.2457 0.3474 ( 3888 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.1486 -2.1486 1.3205 1.3205 1.6496 1.6496 1.8697 1.8697 2.1152 2.1152 2.2893 2.2893 3.2366 3.2366 4.7743 4.7743 4.9588 4.9588 6.6353 6.6353 8.8083 8.8083 13.4201 13.4201 13.8898 13.8898 k = 0.4362-0.2518 0.3561 ( 3896 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.1290 -2.1290 1.3322 1.3322 1.6597 1.6597 1.8687 1.8687 2.1189 2.1189 2.2935 2.2935 3.1782 3.1782 4.7448 4.7448 4.9303 4.9303 6.6120 6.6120 8.7936 8.7936 13.5083 13.5083 13.9687 13.9687 k = 0.4468-0.2580 0.3648 ( 3904 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.1122 -2.1122 1.3430 1.3430 1.6697 1.6697 1.8666 1.8666 2.1224 2.1224 2.2973 2.2973 3.1269 3.1269 4.7196 4.7196 4.9061 4.9061 6.5924 6.5924 8.7811 8.7811 13.5856 13.5856 14.0396 14.0396 k = 0.4574-0.2641 0.3735 ( 3908 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3940 -36.3940 -36.3939 -36.3939 -2.0982 -2.0982 1.3525 1.3525 1.6792 1.6792 1.8637 1.8637 2.1256 2.1256 2.3006 2.3006 3.0833 3.0833 4.6988 4.6988 4.8861 4.8861 6.5765 6.5765 8.7709 8.7709 13.6512 13.6512 14.1011 14.1011 k = 0.4681-0.2702 0.3822 ( 3900 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0872 -2.0872 1.3603 1.3603 1.6878 1.6878 1.8605 1.8605 2.1282 2.1282 2.3033 2.3033 3.0485 3.0485 4.6826 4.6826 4.8705 4.8705 6.5643 6.5643 8.7629 8.7629 13.7040 13.7040 14.1514 14.1514 k = 0.4787-0.2764 0.3909 ( 3892 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0793 -2.0793 1.3662 1.3662 1.6948 1.6948 1.8575 1.8575 2.1302 2.1302 2.3054 2.3054 3.0231 3.0231 4.6709 4.6709 4.8593 4.8593 6.5555 6.5555 8.7572 8.7572 13.7427 13.7427 14.1888 14.1888 k = 0.4894-0.2825 0.3996 ( 3892 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0746 -2.0746 1.3698 1.3698 1.6994 1.6994 1.8553 1.8553 2.1314 2.1314 2.3067 2.3067 3.0075 3.0075 4.6639 4.6639 4.8526 4.8526 6.5503 6.5503 8.7538 8.7538 13.7664 13.7664 14.2119 14.2119 k = 0.5000-0.2887 0.4082 ( 3892 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0730 -2.0730 1.3710 1.3710 1.7010 1.7010 1.8545 1.8545 2.1318 2.1318 2.3071 2.3071 3.0023 3.0023 4.6615 4.6615 4.8504 4.8504 6.5486 6.5486 8.7527 8.7527 13.7744 13.7744 14.2197 14.2197 k = 0.5000-0.2887 0.4082 ( 3892 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0730 -2.0730 1.3710 1.3710 1.7010 1.7010 1.8545 1.8545 2.1318 2.1318 2.3071 2.3071 3.0023 3.0023 4.6615 4.6615 4.8504 4.8504 6.5486 6.5486 8.7527 8.7527 13.7744 13.7744 14.2197 14.2197 k = 0.5000-0.2766 0.4168 ( 3892 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0730 -2.0729 1.3692 1.3742 1.6906 1.7108 1.8522 1.8582 2.1208 2.1438 2.3059 2.3081 2.9986 3.0047 4.6520 4.6627 4.8411 4.8503 6.5541 6.5633 8.7546 8.7622 13.7448 13.7761 14.1888 14.2043 k = 0.5000-0.2646 0.4253 ( 3892 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0730 -2.0726 1.3687 1.3786 1.6798 1.7195 1.8515 1.8629 2.1106 2.1568 2.3046 2.3090 2.9936 3.0059 4.6340 4.6553 4.8235 4.8414 6.5797 6.5976 8.7680 8.7830 13.6882 13.7413 14.1174 14.1643 k = 0.5000-0.2526 0.4338 ( 3896 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0729 -2.0724 1.3694 1.3844 1.6688 1.7268 1.8528 1.8683 2.1013 2.1708 2.3030 2.3098 2.9873 3.0057 4.6072 4.6386 4.7996 4.8257 6.6243 6.6499 8.7926 8.8150 13.6002 13.6597 14.0299 14.1286 k = 0.5000-0.2406 0.4423 ( 3896 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0728 -2.0720 1.3714 1.3914 1.6579 1.7325 1.8562 1.8745 2.0927 2.1858 2.3011 2.3106 2.9797 3.0044 4.5716 4.6120 4.7719 4.8056 6.6859 6.7181 8.8283 8.8579 13.4781 13.5340 13.9461 14.1095 k = 0.5000-0.2285 0.4508 ( 3892 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0725 -2.0716 1.3745 1.3996 1.6472 1.7365 1.8617 1.8812 2.0850 2.2018 2.2989 2.3115 2.9710 3.0018 4.5273 4.5755 4.7425 4.7836 6.7627 6.8002 8.8746 8.9112 13.3268 13.3772 13.8703 14.1017 k = 0.5000-0.2165 0.4593 ( 3902 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0722 -2.0711 1.3787 1.4090 1.6367 1.7389 1.8691 1.8883 2.0779 2.2188 2.2964 2.3125 2.9610 2.9982 4.4756 4.5301 4.7128 4.7612 6.8523 6.8941 8.9313 8.9747 13.1549 13.2016 13.7986 14.0917 k = 0.5000-0.2045 0.4678 ( 3898 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0719 -2.0706 1.3840 1.4195 1.6267 1.7401 1.8780 1.8959 2.0715 2.2369 2.2934 2.3138 2.9500 2.9935 4.4180 4.4776 4.6834 4.7389 6.9531 6.9983 8.9978 9.0477 12.9702 13.0147 13.7255 14.0520 k = 0.5000-0.1925 0.4763 ( 3894 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0715 -2.0700 1.3901 1.4310 1.6170 1.7406 1.8877 1.9038 2.0657 2.2559 2.2901 2.3154 2.9381 2.9879 4.3563 4.4199 4.6544 4.7169 7.0634 7.1111 9.0735 9.1299 12.7776 12.8209 13.6470 13.9698 k = 0.5000-0.1804 0.4848 ( 3902 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0710 -2.0694 1.3971 1.4434 1.6077 1.7406 1.8977 1.9121 2.0604 2.2758 2.2862 2.3175 2.9252 2.9814 4.2921 4.3589 4.6259 4.6950 7.1818 7.2315 9.1580 9.2206 12.5802 12.6230 13.5602 13.8632 k = 0.5000-0.1684 0.4933 ( 3904 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0705 -2.0688 1.4047 1.4564 1.5990 1.7407 1.9075 1.9208 2.0557 2.2818 2.2965 2.3202 2.9116 2.9742 4.2267 4.2961 4.5982 4.6735 7.3073 7.3584 9.2506 9.3194 12.3801 12.4228 13.4636 13.7415 k = 0.5000-0.1564 0.5018 ( 3900 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0700 -2.0682 1.4129 1.4700 1.5907 1.7411 1.9165 1.9299 2.0515 2.2769 2.3180 2.3237 2.8974 2.9665 4.1614 4.2328 4.5713 4.6523 7.4390 7.4911 9.3508 9.4258 12.1787 12.2215 13.3565 13.6077 k = 0.5000-0.1443 0.5103 ( 3896 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0695 -2.0675 1.4216 1.4838 1.5829 1.7421 1.9244 1.9394 2.0478 2.2714 2.3281 2.3400 2.8828 2.9584 4.0969 4.1701 4.5455 4.6316 7.5760 7.6290 9.4578 9.5391 11.9771 12.0199 13.2389 13.4637 k = 0.5000-0.1323 0.5188 ( 3888 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0690 -2.0669 1.4305 1.4976 1.5756 1.7440 1.9307 1.9493 2.0445 2.2652 2.3334 2.3625 2.8680 2.9502 4.0341 4.1087 4.5209 4.6117 7.7178 7.7713 9.5711 9.6589 11.7759 11.8188 13.1116 13.3113 k = 0.5000-0.1203 0.5273 ( 3892 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0685 -2.0662 1.4396 1.5111 1.5687 1.7471 1.9350 1.9596 2.0415 2.2584 2.3397 2.3852 2.8532 2.9419 3.9738 4.0495 4.4978 4.5929 7.8639 7.9177 9.6900 9.7846 11.5758 11.6186 12.9758 13.1521 k = 0.5000-0.1083 0.5358 ( 3896 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0680 -2.0656 1.4486 1.5239 1.5622 1.7515 1.9370 1.9703 2.0389 2.2509 2.3470 2.4078 2.8385 2.9338 3.9165 3.9931 4.4764 4.5752 8.0137 8.0676 9.8135 9.9156 11.3774 11.4200 12.8331 12.9878 k = 0.5000-0.0962 0.5443 ( 3884 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0675 -2.0651 1.4575 1.5359 1.5562 1.7577 1.9368 1.9813 2.0366 2.2428 2.3551 2.4301 2.8243 2.9260 3.8629 3.9403 4.4568 4.5589 8.1667 8.2206 9.9407 10.0514 11.1816 11.2236 12.6853 12.8199 k = 0.5000-0.0842 0.5528 ( 3898 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0671 -2.0645 1.4661 1.5466 1.5506 1.7655 1.9341 1.9925 2.0346 2.2341 2.3636 2.4517 2.8108 2.9189 3.8136 3.8915 4.4393 4.5441 8.3222 8.3761 10.0700 10.1912 10.9892 11.0298 12.5343 12.6500 k = 0.5000-0.0722 0.5613 ( 3894 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0667 -2.0640 1.4744 1.5453 1.5559 1.7752 1.9290 2.0038 2.0329 2.2251 2.3723 2.4722 2.7982 2.9124 3.7692 3.8475 4.4238 4.5311 8.4796 8.5333 10.1988 10.3339 10.8028 10.8396 12.3824 12.4797 k = 0.5000-0.0601 0.5698 ( 3886 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0663 -2.0636 1.4821 1.5404 1.5637 1.7866 1.9216 2.0149 2.0315 2.2159 2.3809 2.4912 2.7867 2.9068 3.7303 3.8089 4.4106 4.5199 8.6377 8.6911 10.3176 10.4771 10.6307 10.6556 12.2321 12.3107 k = 0.5000-0.0481 0.5784 ( 3882 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0660 -2.0633 1.4893 1.5357 1.5699 1.7995 1.9122 2.0255 2.0304 2.2069 2.3887 2.5080 2.7766 2.9021 3.6974 3.7762 4.3997 4.5106 8.7946 8.8476 10.3553 10.4695 10.5434 10.6287 12.0869 12.1455 k = 0.5000-0.0361 0.5869 ( 3874 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0658 -2.0630 1.4959 1.5312 1.5745 1.8137 1.9009 2.0295 2.0351 2.1987 2.3954 2.5221 2.7682 2.8985 3.6711 3.7500 4.3912 4.5033 8.9468 8.9992 10.2296 10.3023 10.6218 10.7679 11.9521 11.9880 k = 0.5000-0.0241 0.5954 ( 3872 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0656 -2.0628 1.5016 1.5270 1.5778 1.8286 1.8881 2.0288 2.0428 2.1918 2.4005 2.5327 2.7619 2.8959 3.6519 3.7309 4.3851 4.4981 9.0865 9.1381 10.0855 10.1510 10.7202 10.8980 11.8363 11.8460 k = 0.5000-0.0120 0.6039 ( 3876 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0655 -2.0627 1.5061 1.5234 1.5797 1.8439 1.8741 2.0284 2.0480 2.1872 2.4037 2.5394 2.7580 2.8943 3.6403 3.7193 4.3814 4.4949 9.1960 9.2466 9.9711 10.0350 10.7944 11.0003 11.7365 11.7540 k = 0.5000-0.0000 0.6124 ( 3884 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0654 -2.0626 1.5080 1.5217 1.5803 1.8583 1.8601 2.0283 2.0497 2.1855 2.4048 2.5416 2.7566 2.8938 3.6363 3.7154 4.3801 4.4938 9.2407 9.2907 9.9244 9.9883 10.8225 11.0421 11.6923 11.7233 k = 0.5000-0.0000 0.6124 ( 3884 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0654 -2.0626 1.5080 1.5217 1.5803 1.8583 1.8601 2.0283 2.0497 2.1855 2.4048 2.5416 2.7566 2.8938 3.6363 3.7154 4.3801 4.4938 9.2407 9.2907 9.9244 9.9883 10.8225 11.0421 11.6923 11.7233 k = 0.4926 0.0127 0.6124 ( 3878 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0658 -2.0630 1.5067 1.5226 1.5799 1.8486 1.8696 2.0254 2.0517 2.1861 2.4042 2.5400 2.7558 2.8941 3.6371 3.7194 4.3844 4.4979 9.2160 9.2663 9.9465 10.0099 10.8117 11.0240 11.7172 11.7419 k = 0.4853 0.0255 0.6124 ( 3872 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0667 -2.0639 1.5032 1.5243 1.5792 1.8385 1.8792 2.0191 2.0553 2.1877 2.4026 2.5358 2.7528 2.8941 3.6392 3.7299 4.3980 4.5105 9.1474 9.1984 10.0068 10.0699 10.7848 10.9798 11.7809 11.7936 k = 0.4779 0.0382 0.6124 ( 3872 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0681 -2.0653 1.4984 1.5262 1.5781 1.8291 1.8878 2.0116 2.0586 2.1904 2.4005 2.5298 2.7474 2.8928 3.6428 3.7436 4.4221 4.5323 9.0481 9.0995 10.0918 10.1558 10.7513 10.9246 11.8609 11.8768 k = 0.4706 0.0509 0.6124 ( 3889 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.0699 -2.0671 1.4927 1.5277 1.5770 1.8207 1.8953 2.0039 2.0609 2.1941 2.3983 2.5227 2.7398 2.8893 3.6477 3.7576 4.4573 4.5635 8.9298 8.9811 10.1878 10.2556 10.7210 10.8695 11.9498 11.9805 k = 0.4632 0.0637 0.6124 ( 3887 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0719 -2.0692 1.4863 1.5288 1.5760 1.8136 1.9014 1.9966 2.0623 2.1987 2.3962 2.5152 2.7305 2.8835 3.6535 3.7700 4.5035 4.6041 8.8002 8.8512 10.2812 10.3598 10.7058 10.8222 12.0470 12.0931 k = 0.4559 0.0764 0.6124 ( 3887 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.0742 -2.0715 1.4796 1.5293 1.5752 1.8080 1.9060 1.9900 2.0627 2.2041 2.3945 2.5074 2.7199 2.8755 3.6594 3.7798 4.5602 4.6534 8.6643 8.7149 10.3532 10.4569 10.7222 10.7937 12.1491 12.2104 k = 0.4485 0.0891 0.6124 ( 3888 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0766 -2.0739 1.4726 1.5293 1.5745 1.8042 1.9086 1.9843 2.0625 2.2102 2.3933 2.4998 2.7085 2.8658 3.6650 3.7866 4.6256 4.7104 8.5258 8.5759 10.3876 10.5260 10.7807 10.8087 12.2524 12.3294 k = 0.4412 0.1019 0.6124 ( 3887 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.0789 -2.0763 1.4656 1.5286 1.5741 1.8022 1.9090 1.9796 2.0618 2.2166 2.3925 2.4926 2.6969 2.8547 3.6700 3.7909 4.6980 4.7737 8.3875 8.4373 10.3905 10.5468 10.8653 10.8954 12.3535 12.4480 k = 0.4338 0.1146 0.6124 ( 3885 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0813 -2.0787 1.4589 1.5274 1.5738 1.8019 1.9074 1.9760 2.0608 2.2232 2.3923 2.4858 2.6855 2.8429 3.6742 3.7931 4.7750 4.8414 8.2520 8.3017 10.3784 10.5359 10.9789 11.0163 12.4482 12.5631 k = 0.4265 0.1274 0.6124 ( 3881 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0835 -2.0809 1.4525 1.5258 1.5737 1.8035 1.9038 1.9733 2.0599 2.2299 2.3925 2.4797 2.6745 2.8310 3.6775 3.7937 4.8541 4.9114 8.1218 8.1717 10.3613 10.5152 11.1098 11.1495 12.5306 12.6705 k = 0.4191 0.1401 0.6124 ( 3883 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0855 -2.0830 1.4466 1.5238 1.5737 1.8066 1.8986 1.9711 2.0592 2.2362 2.3931 2.4742 2.6643 2.8194 3.6800 3.7932 4.9327 4.9812 7.9994 8.0498 10.3436 10.4933 11.2493 11.2892 12.5921 12.7612 k = 0.4118 0.1528 0.6124 ( 3889 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0874 -2.0848 1.4414 1.5218 1.5739 1.8111 1.8922 1.9692 2.0586 2.2421 2.3939 2.4695 2.6551 2.8086 3.6819 3.7922 5.0080 5.0479 7.8878 7.9388 10.3274 10.4734 11.3934 11.4326 12.6208 12.8120 k = 0.4044 0.1656 0.6124 ( 3890 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.0889 -2.0864 1.4370 1.5198 1.5741 1.8168 1.8849 1.9676 2.0583 2.2474 2.3948 2.4656 2.6472 2.7991 3.6833 3.7909 5.0767 5.1085 7.7898 7.8417 10.3135 10.4566 11.5397 11.5777 12.6060 12.7815 k = 0.3971 0.1783 0.6124 ( 3893 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0901 -2.0877 1.4335 1.5181 1.5743 1.8235 1.8770 1.9662 2.0582 2.2517 2.3957 2.4625 2.6409 2.7913 3.6842 3.7897 5.1358 5.1598 7.7087 7.7615 10.3024 10.4432 11.6861 11.7225 12.5467 12.6777 k = 0.3897 0.1910 0.6124 ( 3893 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0911 -2.0886 1.4309 1.5168 1.5745 1.8307 1.8689 1.9651 2.0582 2.2550 2.3965 2.4602 2.6363 2.7855 3.6849 3.7887 5.1819 5.1985 7.6478 7.7014 10.2944 10.4337 11.8286 11.8630 12.4560 12.5479 k = 0.3824 0.2038 0.6124 ( 3886 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.0916 -2.0891 1.4294 1.5160 1.5746 1.8377 1.8615 1.9645 2.0583 2.2570 2.3971 2.4589 2.6334 2.7819 3.6852 3.7880 5.2119 5.2220 7.6099 7.6641 10.2896 10.4279 11.9568 11.9866 12.3580 12.4228 k = 0.3750 0.2165 0.6124 ( 3887 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.0918 -2.0893 1.4288 1.5157 1.5747 1.8415 1.8575 1.9642 2.0583 2.2577 2.3972 2.4584 2.6325 2.7807 3.6853 3.7878 5.2228 5.2295 7.5970 7.6514 10.2879 10.4260 12.0254 12.0440 12.3070 12.3561 k = 0.3750 0.2165 0.6124 ( 3887 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.0918 -2.0893 1.4288 1.5157 1.5747 1.8415 1.8575 1.9642 2.0583 2.2577 2.3972 2.4584 2.6325 2.7807 3.6853 3.7878 5.2228 5.2295 7.5970 7.6514 10.2879 10.4260 12.0254 12.0440 12.3070 12.3561 k = 0.3675 0.2122 0.6001 ( 3885 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.0977 -2.0952 1.4321 1.5114 1.5814 1.8512 1.8607 1.9569 2.0603 2.2526 2.4010 2.4664 2.6048 2.7584 3.6678 3.7721 5.2753 5.2833 7.6594 7.7121 10.4326 10.5899 11.9218 11.9306 12.1928 12.2562 k = 0.3600 0.2078 0.5879 ( 3885 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.1048 -2.1022 1.4348 1.5061 1.5868 1.8594 1.8648 1.9485 2.0603 2.2466 2.3930 2.4627 2.5938 2.7482 3.6601 3.7648 5.3302 5.3394 7.7211 7.7720 10.5630 10.7435 11.8207 11.8229 12.0929 12.1725 k = 0.3525 0.2035 0.5756 ( 3877 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.1131 -2.1105 1.4371 1.5004 1.5901 1.8654 1.8700 1.9392 2.0580 2.2393 2.3731 2.4470 2.6016 2.7524 3.6615 3.7654 5.3873 5.3976 7.7824 7.8313 10.6702 10.8760 11.7146 11.7279 12.0159 12.1126 k = 0.3450 0.1992 0.5634 ( 3887 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.1228 -2.1202 1.4390 1.4944 1.5906 1.8676 1.8760 1.9293 2.0531 2.2299 2.3472 2.4229 2.6239 2.7694 3.6714 3.7735 5.4464 5.4579 7.8435 7.8904 10.7445 10.9714 11.6120 11.6346 11.9743 12.0836 k = 0.3375 0.1949 0.5511 ( 3887 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.1340 -2.1313 1.4403 1.4884 1.5883 1.8638 1.8824 1.9198 2.0465 2.2177 2.3217 2.3962 2.6558 2.7958 3.6891 3.7886 5.5075 5.5200 7.9047 7.9495 10.7797 11.0146 11.5124 11.5414 11.9776 12.0860 k = 0.3300 0.1905 0.5389 ( 3885 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.1466 -2.1440 1.4412 1.4822 1.5831 1.8518 1.8889 1.9117 2.0393 2.2020 2.3000 2.3713 2.6944 2.8288 3.7141 3.8105 5.5704 5.5840 7.9662 8.0088 10.7766 11.0032 11.4152 11.4477 12.0164 12.1069 k = 0.3225 0.1862 0.5266 ( 3881 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.1609 -2.1583 1.4415 1.4759 1.5752 1.8311 1.8948 1.9051 2.0329 2.1829 2.2832 2.3510 2.7381 2.8666 3.7461 3.8388 5.6350 5.6496 8.0281 8.0685 10.7425 10.9503 11.3204 11.3540 12.0592 12.1222 k = 0.3150 0.1819 0.5144 ( 3883 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.1768 -2.1743 1.4413 1.4692 1.5650 1.8034 1.8988 1.8994 2.0286 2.1616 2.2708 2.3359 2.7863 2.9083 3.7846 3.8732 5.7011 5.7168 8.0905 8.1286 10.6862 10.8717 11.2285 11.2614 12.0732 12.1113 k = 0.3075 0.1775 0.5021 ( 3885 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.1944 -2.1919 1.4405 1.4620 1.5529 1.7712 1.8921 1.9022 2.0264 2.1404 2.2619 2.3251 2.8382 2.9534 3.8293 3.9136 5.7686 5.7853 8.1535 8.1891 10.6154 10.7786 11.1397 11.1707 12.0489 12.0709 k = 0.3000 0.1732 0.4899 ( 3877 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.2138 -2.2113 1.4390 1.4542 1.5397 1.7367 1.8847 1.9026 2.0261 2.1212 2.2554 2.3174 2.8938 3.0017 3.8801 3.9596 5.8374 5.8551 8.2170 8.2501 10.5356 10.6778 11.0546 11.0828 11.9969 12.0093 k = 0.2925 0.1689 0.4777 ( 3883 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.2348 -2.2325 1.4366 1.4453 1.5259 1.7017 1.8767 1.9002 2.0271 2.1054 2.2504 2.3117 2.9526 3.0529 3.9366 4.0112 5.9073 5.9259 8.2811 8.3113 10.4505 10.5731 10.9731 10.9981 11.9293 11.9353 k = 0.2850 0.1645 0.4654 ( 3889 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.2576 -2.2553 1.4333 1.4351 1.5125 1.6677 1.8684 1.8949 2.0291 2.0935 2.2464 2.3073 3.0145 3.1071 3.9985 4.0682 5.9781 5.9977 8.3455 8.3727 10.3627 10.4669 10.8955 10.9171 11.8536 11.8545 k = 0.2775 0.1602 0.4532 ( 3881 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.2820 -2.2798 1.4235 1.4288 1.5003 1.6358 1.8598 1.8872 2.0318 2.0855 2.2428 2.3037 3.0795 3.1644 4.0656 4.1303 6.0496 6.0702 8.4100 8.4339 10.2741 10.3610 10.8219 10.8400 11.7706 11.7744 k = 0.2700 0.1559 0.4409 ( 3885 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.3081 -2.3060 1.4105 1.4230 1.4894 1.6067 1.8509 1.8776 2.0349 2.0808 2.2393 2.3004 3.1474 3.2246 4.1378 4.1975 6.1218 6.1433 8.4744 8.4943 10.1863 10.2565 10.7522 10.7669 11.6856 11.6938 k = 0.2625 0.1516 0.4287 ( 3883 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.3357 -2.3337 1.3966 1.4157 1.4800 1.5811 1.8420 1.8668 2.0383 2.0786 2.2359 2.2972 3.2181 3.2879 4.2147 4.2694 6.1943 6.2168 8.5380 8.5534 10.1009 10.1547 10.6866 10.6980 11.6007 11.6134 k = 0.2550 0.1472 0.4164 ( 3887 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.3647 -2.3628 1.3822 1.4070 1.4719 1.5593 1.8329 1.8554 2.0420 2.0782 2.2322 2.2940 3.2916 3.3542 4.2962 4.3460 6.2669 6.2905 8.6002 8.6103 10.0193 10.0566 10.6251 10.6334 11.5169 11.5340 k = 0.2475 0.1429 0.4042 ( 3883 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.3950 -2.3933 1.3681 1.3970 1.4648 1.5411 1.8238 1.8438 2.0459 2.0791 2.2284 2.2906 3.3677 3.4235 4.3819 4.4270 6.3395 6.3641 8.6598 8.6635 9.9432 9.9637 10.5679 10.5731 11.4346 11.4564 k = 0.2400 0.1386 0.3919 ( 3883 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.4266 -2.4250 1.3547 1.3861 1.4584 1.5263 1.8146 1.8321 2.0499 2.0810 2.2243 2.2870 3.4465 3.4958 4.4718 4.5122 6.4119 6.4374 8.7114 8.7154 9.8748 9.8775 10.5149 10.5173 11.3543 11.3810 k = 0.2325 0.1342 0.3797 ( 3881 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.4592 -2.4577 1.3424 1.3750 1.4526 1.5142 1.8055 1.8206 2.0540 2.0834 2.2201 2.2833 3.5278 3.5710 4.5656 4.6015 6.4837 6.5102 8.7515 8.7645 9.8006 9.8165 10.4659 10.4662 11.2764 11.3082 k = 0.2250 0.1299 0.3674 ( 3877 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.4928 -2.4914 1.3314 1.3641 1.4472 1.5043 1.7963 1.8094 2.0583 2.0863 2.2158 2.2793 3.6116 3.6492 4.6631 4.6947 6.5548 6.5823 8.7812 8.8043 9.7359 9.7712 10.4190 10.4218 11.2011 11.2382 k = 0.2175 0.1256 0.3552 ( 3875 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.5270 -2.5258 1.3220 1.3541 1.4421 1.4959 1.7872 1.7984 2.0626 2.0894 2.2113 2.2751 3.6979 3.7302 4.7641 4.7915 6.6248 6.6533 8.7976 8.8308 9.6872 9.7419 10.3767 10.3817 11.1287 11.1714 k = 0.2100 0.1212 0.3429 ( 3875 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.5619 -2.5608 1.3142 1.3452 1.4372 1.4885 1.7782 1.7877 2.0671 2.0929 2.2068 2.2707 3.7865 3.8139 4.8683 4.8917 6.6935 6.7230 8.7985 8.8403 9.6580 9.7305 10.3388 10.3460 11.0594 11.1082 k = 0.2025 0.1169 0.3307 ( 3871 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6822 -36.3939 -36.3939 -36.3938 -36.3938 -2.5972 -2.5962 1.3080 1.3376 1.4325 1.4819 1.7692 1.7773 2.0717 2.0965 2.2023 2.2661 3.8775 3.9004 4.9756 4.9951 6.7607 6.7912 8.7838 8.8309 9.6501 9.7372 10.3054 10.3146 10.9934 11.0487 k = 0.1950 0.1126 0.3184 ( 3867 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3938 -36.3938 -36.3938 -2.6328 -2.6318 1.3033 1.3315 1.4279 1.4759 1.7604 1.7672 2.0763 2.1002 2.1979 2.2615 3.9707 3.9895 5.0857 5.1015 6.8260 6.8574 8.7546 8.8032 9.6625 9.7605 10.2764 10.2874 10.9312 10.9934 k = 0.1875 0.1083 0.3062 ( 3883 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.6684 -2.6676 1.3001 1.3268 1.4234 1.4700 1.7516 1.7574 2.0810 2.1040 2.1936 2.2567 4.0660 4.0811 5.1984 5.2106 6.8891 6.9216 8.7137 8.7604 9.6916 9.7973 10.2517 10.2643 10.8729 10.9428 k = 0.1800 0.1039 0.2939 ( 3871 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3938 -36.3938 -2.7040 -2.7032 1.2983 1.3236 1.4190 1.4645 1.7431 1.7479 2.0858 2.1079 2.1895 2.2519 4.1635 4.1752 5.3135 5.3221 6.9499 6.9833 8.6643 8.7068 9.7325 9.8439 10.2312 10.2451 10.8192 10.8973 k = 0.1725 0.0996 0.2817 ( 3873 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3938 -36.3938 -2.7393 -2.7386 1.2978 1.3217 1.4147 1.4590 1.7348 1.7388 2.0906 2.1119 2.1856 2.2472 4.2629 4.2715 5.4306 5.4358 7.0081 7.0425 8.6089 8.6460 9.7806 9.8968 10.2146 10.2296 10.7705 10.8576 k = 0.1650 0.0953 0.2694 ( 3873 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.7743 -2.7737 1.2984 1.3209 1.4104 1.4536 1.7267 1.7301 2.0955 2.1159 2.1820 2.2425 4.3642 4.3699 5.5496 5.5513 7.0635 7.0987 8.5498 8.5810 9.8322 9.9525 10.2018 10.2173 10.7279 10.8243 k = 0.1575 0.0909 0.2572 ( 3877 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3938 -36.3938 -2.8086 -2.8081 1.3001 1.3213 1.4063 1.4482 1.7189 1.7217 2.1003 2.1200 2.1786 2.2378 4.4671 4.4703 5.6683 5.6699 7.1158 7.1520 8.4887 8.5139 9.8838 10.0076 10.1926 10.2080 10.6923 10.7982 k = 0.1500 0.0866 0.2449 ( 3881 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.8423 -2.8419 1.3025 1.3225 1.4022 1.4428 1.7115 1.7138 2.1052 2.1240 2.1755 2.2333 4.5716 4.5726 5.7865 5.7914 7.1650 7.2020 8.4268 8.4463 9.9327 10.0581 10.1870 10.2011 10.6654 10.7800 k = 0.1425 0.0823 0.2327 ( 3867 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3937 -36.3937 -2.8752 -2.8748 1.3058 1.3246 1.3983 1.4375 1.7045 1.7064 2.1101 2.1281 2.1728 2.2289 4.6764 4.6775 5.9053 5.9136 7.2108 7.2488 8.3652 8.3792 9.9765 10.0995 10.1857 10.1963 10.6489 10.7700 k = 0.1350 0.0779 0.2205 ( 3867 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3937 -36.3937 -2.9071 -2.9068 1.3095 1.3272 1.3945 1.4322 1.6978 1.6994 2.1149 2.1321 2.1704 2.2246 4.7817 4.7844 6.0244 6.0360 7.2533 7.2922 8.3045 8.3134 10.0132 10.1262 10.1905 10.1931 10.6438 10.7680 k = 0.1275 0.0736 0.2082 ( 3865 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3937 -36.3937 -2.9379 -2.9376 1.3136 1.3303 1.3908 1.4269 1.6917 1.6930 2.1196 2.1360 2.1683 2.2204 4.8881 4.8922 6.1431 6.1581 7.2925 7.3323 8.2454 8.2496 10.0418 10.1372 10.1915 10.2002 10.6499 10.7725 k = 0.1200 0.0693 0.1960 ( 3865 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3937 -36.3937 -2.9675 -2.9673 1.3180 1.3336 1.3873 1.4217 1.6860 1.6871 2.1242 2.1398 2.1666 2.2164 4.9953 5.0006 6.2609 6.2793 7.3283 7.3692 8.1883 8.1884 10.0617 10.1384 10.1912 10.2089 10.6641 10.7808 k = 0.1125 0.0650 0.1837 ( 3861 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3937 -36.3937 -2.9959 -2.9957 1.3226 1.3372 1.3839 1.4165 1.6809 1.6818 2.1288 2.1435 2.1651 2.2125 5.1030 5.1093 6.3770 6.3988 7.3610 7.4030 8.1299 8.1338 10.0736 10.1346 10.1923 10.2135 10.6813 10.7890 k = 0.1050 0.0606 0.1715 ( 3857 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3937 -36.3937 -3.0228 -3.0227 1.3271 1.3407 1.3807 1.4115 1.6764 1.6771 2.1333 2.1471 2.1640 2.2088 5.2107 5.2177 6.4905 6.5157 7.3907 7.4339 8.0749 8.0820 10.0789 10.1279 10.1941 10.2146 10.6952 10.7923 k = 0.0975 0.0563 0.1592 ( 3857 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3937 -36.3937 -3.0483 -3.0481 1.3316 1.3442 1.3777 1.4065 1.6725 1.6730 2.1376 2.1506 2.1632 2.2053 5.3181 5.3255 6.6004 6.6289 7.4178 7.4622 8.0236 8.0335 10.0794 10.1192 10.1963 10.2138 10.7000 10.7859 k = 0.0900 0.0520 0.1470 ( 3855 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3937 -36.3937 -3.0721 -3.0720 1.3359 1.3476 1.3749 1.4017 1.6691 1.6695 2.1417 2.1538 2.1626 2.2019 5.4246 5.4322 6.7055 6.7371 7.4428 7.4884 7.9766 7.9886 10.0767 10.1093 10.1982 10.2120 10.6912 10.7658 k = 0.0825 0.0476 0.1347 ( 3851 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3937 -36.3937 -3.0944 -3.0943 1.3400 1.3507 1.3724 1.3971 1.6662 1.6666 2.1457 2.1569 2.1623 2.1987 5.5295 5.5370 6.8044 6.8384 7.4665 7.5130 7.9343 7.9476 10.0721 10.0987 10.1997 10.2099 10.6670 10.7304 k = 0.0750 0.0433 0.1225 ( 3851 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3937 -36.3937 -3.1149 -3.1148 1.3438 1.3536 1.3701 1.3927 1.6639 1.6642 2.1494 2.1597 2.1623 2.1956 5.6322 5.6393 6.8953 6.9308 7.4901 7.5369 7.8969 7.9108 10.0664 10.0880 10.2010 10.2080 10.6277 10.6804 k = 0.0675 0.0390 0.1102 ( 3847 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3937 -36.3937 -36.3937 -36.3937 -3.1336 -3.1336 1.3472 1.3561 1.3680 1.3884 1.6621 1.6623 2.1528 2.1623 2.1625 2.1926 5.7318 5.7382 6.9762 7.0116 7.5153 7.5610 7.8648 7.8786 10.0599 10.0771 10.2022 10.2066 10.5765 10.6192 k = 0.0600 0.0346 0.0980 ( 3847 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3937 -36.3937 -36.3937 -36.3937 -3.1506 -3.1505 1.3503 1.3582 1.3663 1.3845 1.6607 1.6609 2.1560 2.1630 2.1646 2.1898 5.8272 5.8328 7.0452 7.0782 7.5438 7.5864 7.8380 7.8511 10.0526 10.0660 10.2037 10.2060 10.5175 10.5513 k = 0.0525 0.0303 0.0857 ( 3851 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3937 -36.3937 -36.3937 -36.3937 -3.1656 -3.1656 1.3530 1.3600 1.3648 1.3808 1.6597 1.6598 2.1589 2.1637 2.1667 2.1871 5.9172 5.9219 7.1007 7.1288 7.5768 7.6139 7.8165 7.8284 10.0442 10.0543 10.2057 10.2065 10.4559 10.4816 k = 0.0450 0.0260 0.0735 ( 3839 PWs) bands (ev): -69.7421 -69.7421 -36.6821 -36.6821 -36.3937 -36.3937 -36.3937 -36.3937 -3.1787 -3.1787 1.3554 1.3614 1.3637 1.3774 1.6590 1.6591 2.1615 2.1647 2.1685 2.1846 6.0007 6.0043 7.1420 7.1634 7.6138 7.6436 7.8000 7.8102 10.0342 10.0413 10.2081 10.2084 10.3963 10.4149 k = 0.0375 0.0217 0.0612 ( 3839 PWs) bands (ev): -69.7421 -69.7421 -36.6821 -36.6821 -36.3937 -36.3937 -36.3937 -36.3937 -3.1899 -3.1899 1.3573 1.3625 1.3630 1.3743 1.6585 1.6586 2.1636 2.1660 2.1699 2.1822 6.0759 6.0784 7.1699 7.1841 7.6525 7.6745 7.7878 7.7963 10.0223 10.0268 10.2109 10.2118 10.3429 10.3556 k = 0.0300 0.0173 0.0490 ( 3839 PWs) bands (ev): -69.7421 -69.7421 -36.6821 -36.6821 -36.3937 -36.3937 -36.3937 -36.3937 -3.1990 -3.1990 1.3590 1.3626 1.3633 1.3715 1.6583 1.6583 2.1653 2.1675 2.1710 2.1799 6.1412 6.1427 7.1865 7.1946 7.6898 7.7046 7.7793 7.7860 10.0083 10.0108 10.2144 10.2156 10.2986 10.3065 k = 0.0225 0.0130 0.0367 ( 3839 PWs) bands (ev): -69.7421 -69.7421 -36.6821 -36.6821 -36.3937 -36.3937 -36.3937 -36.3937 -3.2062 -3.2062 1.3604 1.3625 1.3638 1.3690 1.6581 1.6581 2.1669 2.1690 2.1717 2.1777 6.1947 6.1954 7.1949 7.1985 7.7221 7.7313 7.7737 7.7787 9.9935 9.9946 10.2182 10.2194 10.2651 10.2695 k = 0.0150 0.0087 0.0245 ( 3839 PWs) bands (ev): -69.7421 -69.7421 -36.6821 -36.6821 -36.3937 -36.3937 -36.3937 -36.3937 -3.2113 -3.2113 1.3615 1.3628 1.3640 1.3669 1.6580 1.6580 2.1685 2.1702 2.1721 2.1757 6.2345 6.2347 7.1979 7.1990 7.7471 7.7522 7.7705 7.7738 9.9799 9.9802 10.2217 10.2226 10.2422 10.2445 k = 0.0075 0.0043 0.0122 ( 3839 PWs) bands (ev): -69.7421 -69.7421 -36.6821 -36.6821 -36.3937 -36.3937 -36.3937 -36.3937 -3.2144 -3.2144 1.3625 1.3632 1.3639 1.3651 1.6580 1.6580 2.1701 2.1712 2.1722 2.1737 6.2591 6.2591 7.1984 7.1985 7.7631 7.7652 7.7691 7.7707 9.9702 9.9703 10.2242 10.2247 10.2293 10.2301 k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -69.7421 -69.7421 -36.6821 -36.6821 -36.3937 -36.3937 -36.3937 -36.3937 -3.2154 -3.2154 1.3637 1.3637 1.3637 1.3637 1.6580 1.6580 2.1719 2.1719 2.1719 2.1719 6.2674 6.2674 7.1983 7.1983 7.7691 7.7691 7.7691 7.7691 9.9667 9.9667 10.2253 10.2253 10.2253 10.2253 k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -69.7421 -69.7421 -36.6821 -36.6821 -36.3937 -36.3937 -36.3937 -36.3937 -3.2154 -3.2154 1.3637 1.3637 1.3637 1.3637 1.6580 1.6580 2.1719 2.1719 2.1719 2.1719 6.2674 6.2674 7.1983 7.1983 7.7691 7.7691 7.7691 7.7691 9.9667 9.9667 10.2253 10.2253 10.2253 10.2253 k = 0.0122 0.0070 0.0050 ( 3839 PWs) bands (ev): -69.7421 -69.7421 -36.6821 -36.6821 -36.3937 -36.3937 -36.3937 -36.3937 -3.2144 -3.2144 1.3625 1.3636 1.3636 1.3652 1.6580 1.6580 2.1701 2.1717 2.1717 2.1738 6.2592 6.2592 7.1985 7.1985 7.7649 7.7677 7.7677 7.7679 9.9703 9.9703 10.2259 10.2259 10.2277 10.2287 k = 0.0244 0.0141 0.0100 ( 3839 PWs) bands (ev): -69.7421 -69.7421 -36.6821 -36.6821 -36.3937 -36.3937 -36.3937 -36.3937 -3.2114 -3.2114 1.3616 1.3633 1.3633 1.3670 1.6580 1.6580 2.1685 2.1711 2.1711 2.1758 6.2347 6.2347 7.1989 7.1989 7.7552 7.7612 7.7634 7.7634 9.9808 9.9808 10.2277 10.2277 10.2358 10.2379 k = 0.0366 0.0211 0.0149 ( 3839 PWs) bands (ev): -69.7421 -69.7421 -36.6821 -36.6821 -36.3937 -36.3937 -36.3937 -36.3937 -3.2063 -3.2063 1.3611 1.3628 1.3628 1.3691 1.6581 1.6581 2.1670 2.1702 2.1702 2.1780 6.1948 6.1948 7.1987 7.1988 7.7404 7.7492 7.7568 7.7568 9.9979 9.9979 10.2310 10.2310 10.2493 10.2523 k = 0.0488 0.0282 0.0199 ( 3839 PWs) bands (ev): -69.7421 -69.7421 -36.6821 -36.6821 -36.3937 -36.3937 -36.3937 -36.3937 -3.1992 -3.1992 1.3608 1.3620 1.3620 1.3715 1.6583 1.6583 2.1657 2.1689 2.1689 2.1803 6.1406 6.1406 7.1971 7.1971 7.7206 7.7321 7.7486 7.7486 10.0211 10.0212 10.2360 10.2360 10.2677 10.2716 k = 0.0610 0.0352 0.0249 ( 3839 PWs) bands (ev): -69.7421 -69.7421 -36.6821 -36.6821 -36.3937 -36.3937 -36.3937 -36.3937 -3.1901 -3.1901 1.3609 1.3611 1.3611 1.3741 1.6586 1.6586 2.1646 2.1672 2.1672 2.1827 6.0734 6.0734 7.1930 7.1930 7.6962 7.7104 7.7396 7.7396 10.0497 10.0497 10.2429 10.2429 10.2901 10.2948 k = 0.0732 0.0422 0.0299 ( 3843 PWs) bands (ev): -69.7421 -69.7421 -36.6821 -36.6821 -36.3937 -36.3937 -36.3937 -36.3937 -3.1790 -3.1790 1.3598 1.3598 1.3613 1.3770 1.6590 1.6590 2.1637 2.1652 2.1652 2.1853 5.9946 5.9946 7.1854 7.1854 7.6678 7.6844 7.7307 7.7307 10.0827 10.0827 10.2522 10.2522 10.3157 10.3209 k = 0.0854 0.0493 0.0349 ( 3852 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3937 -36.3937 -36.3937 -36.3937 -3.1660 -3.1660 1.3582 1.3582 1.3619 1.3801 1.6597 1.6597 2.1629 2.1629 2.1629 2.1879 5.9055 5.9055 7.1735 7.1735 7.6357 7.6546 7.7227 7.7227 10.1191 10.1191 10.2639 10.2639 10.3432 10.3490 k = 0.0976 0.0563 0.0398 ( 3852 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3937 -36.3937 -3.1512 -3.1512 1.3564 1.3564 1.3628 1.3834 1.6607 1.6607 2.1603 2.1603 2.1624 2.1907 5.8075 5.8075 7.1571 7.1571 7.6004 7.6214 7.7162 7.7162 10.1576 10.1576 10.2785 10.2785 10.3713 10.3776 k = 0.1098 0.0634 0.0448 ( 3852 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3937 -36.3937 -3.1344 -3.1344 1.3543 1.3543 1.3641 1.3869 1.6621 1.6621 2.1574 2.1574 2.1622 2.1936 5.7016 5.7016 7.1361 7.1361 7.5625 7.5854 7.7115 7.7115 10.1965 10.1965 10.2963 10.2963 10.3986 10.4053 k = 0.1220 0.0704 0.0498 ( 3858 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3937 -36.3937 -3.1159 -3.1159 1.3519 1.3519 1.3655 1.3905 1.6639 1.6639 2.1542 2.1542 2.1622 2.1966 5.5891 5.5891 7.1105 7.1105 7.5223 7.5469 7.7086 7.7086 10.2329 10.2329 10.3188 10.3188 10.4237 10.4307 k = 0.1341 0.0774 0.0548 ( 3849 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3937 -36.3937 -3.0956 -3.0956 1.3493 1.3493 1.3672 1.3943 1.6663 1.6663 2.1508 2.1508 2.1626 2.1998 5.4710 5.4710 7.0811 7.0811 7.4803 7.5065 7.7075 7.7075 10.2635 10.2635 10.3479 10.3479 10.4450 10.4524 k = 0.1463 0.0845 0.0597 ( 3849 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3937 -36.3937 -3.0736 -3.0736 1.3464 1.3464 1.3691 1.3981 1.6691 1.6691 2.1472 2.1472 2.1632 2.2030 5.3482 5.3482 7.0482 7.0482 7.4370 7.4645 7.7079 7.7079 10.2859 10.2859 10.3842 10.3842 10.4612 10.4689 k = 0.1585 0.0915 0.0647 ( 3855 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3937 -36.3937 -3.0501 -3.0501 1.3434 1.3434 1.3712 1.4019 1.6724 1.6724 2.1433 2.1433 2.1641 2.2064 5.2216 5.2216 7.0125 7.0125 7.3926 7.4213 7.7096 7.7096 10.3008 10.3008 10.4254 10.4254 10.4712 10.4793 k = 0.1707 0.0986 0.0697 ( 3861 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3937 -36.3937 -3.0250 -3.0250 1.3402 1.3402 1.3735 1.4058 1.6763 1.6763 2.1394 2.1394 2.1653 2.2098 5.0920 5.0920 6.9747 6.9747 7.3475 7.3773 7.7122 7.7122 10.3092 10.3092 10.4689 10.4689 10.4743 10.4828 k = 0.1829 0.1056 0.0747 ( 3861 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3937 -36.3937 -2.9985 -2.9985 1.3370 1.3370 1.3759 1.4096 1.6807 1.6807 2.1353 2.1353 2.1669 2.2134 4.9601 4.9601 6.9351 6.9351 7.3021 7.3327 7.7154 7.7154 10.3117 10.3117 10.4703 10.4793 10.5126 10.5126 k = 0.1951 0.1127 0.0797 ( 3861 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3937 -36.3937 -2.9706 -2.9706 1.3339 1.3339 1.3784 1.4134 1.6856 1.6856 2.1311 2.1311 2.1689 2.2172 4.8267 4.8267 6.8945 6.8945 7.2566 7.2878 7.7191 7.7191 10.3085 10.3085 10.4594 10.4687 10.5551 10.5551 k = 0.2073 0.1197 0.0846 ( 3855 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3937 -36.3937 -2.9416 -2.9416 1.3310 1.3310 1.3811 1.4172 1.6910 1.6910 2.1268 2.1268 2.1712 2.2210 4.6923 4.6923 6.8531 6.8531 7.2113 7.2430 7.7231 7.7231 10.3000 10.3000 10.4421 10.4519 10.5949 10.5949 k = 0.2195 0.1267 0.0896 ( 3867 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3937 -36.3937 -2.9114 -2.9114 1.3284 1.3284 1.3839 1.4207 1.6968 1.6968 2.1224 2.1224 2.1739 2.2248 4.5575 4.5575 6.8114 6.8114 7.1663 7.1984 7.7272 7.7272 10.2866 10.2866 10.4193 10.4294 10.6309 10.6309 k = 0.2317 0.1338 0.0946 ( 3873 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3937 -36.3937 -2.8803 -2.8803 1.3264 1.3264 1.3867 1.4241 1.7030 1.7030 2.1179 2.1179 2.1769 2.2287 4.4230 4.4230 6.7697 6.7697 7.1220 7.1542 7.7313 7.7313 10.2688 10.2688 10.3919 10.4023 10.6619 10.6619 k = 0.2439 0.1408 0.0996 ( 3873 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.8484 -2.8484 1.3250 1.3250 1.3895 1.4274 1.7095 1.7095 2.1135 2.1135 2.1803 2.2327 4.2890 4.2890 6.7282 6.7282 7.0785 7.1107 7.7353 7.7353 10.2473 10.2473 10.3610 10.3717 10.6871 10.6871 k = 0.2561 0.1479 0.1046 ( 3873 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.8158 -2.8158 1.3244 1.3244 1.3924 1.4304 1.7162 1.7162 2.1090 2.1090 2.1840 2.2367 4.1562 4.1562 6.6873 6.6873 7.0359 7.0681 7.7392 7.7392 10.2229 10.2229 10.3275 10.3384 10.7058 10.7058 k = 0.2683 0.1549 0.1095 ( 3870 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3938 -36.3938 -36.3937 -36.3937 -2.7827 -2.7827 1.3248 1.3248 1.3954 1.4333 1.7231 1.7231 2.1045 2.1045 2.1880 2.2407 4.0249 4.0249 6.6471 6.6471 6.9945 7.0263 7.7429 7.7429 10.1963 10.1963 10.2923 10.3033 10.7179 10.7179 k = 0.2805 0.1619 0.1145 ( 3882 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.7493 -2.7493 1.3263 1.3263 1.3982 1.4358 1.7301 1.7301 2.1000 2.1000 2.1923 2.2447 3.8956 3.8956 6.6079 6.6079 6.9545 6.9858 7.7464 7.7464 10.1682 10.1682 10.2562 10.2671 10.7237 10.7237 k = 0.2927 0.1690 0.1195 ( 3870 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.7158 -2.7158 1.3290 1.3290 1.4012 1.4383 1.7371 1.7371 2.0955 2.0955 2.1970 2.2486 3.7687 3.7687 6.5699 6.5699 6.9158 6.9465 7.7496 7.7497 10.1392 10.1392 10.2198 10.2306 10.7239 10.7239 k = 0.3049 0.1760 0.1245 ( 3870 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.6823 -2.6823 1.3332 1.3332 1.4041 1.4403 1.7440 1.7440 2.0910 2.0910 2.2019 2.2525 3.6446 3.6446 6.5331 6.5331 6.8787 6.9086 7.7527 7.7527 10.1099 10.1099 10.1836 10.1943 10.7192 10.7192 k = 0.3171 0.1831 0.1294 ( 3879 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3937 -36.3937 -2.6491 -2.6491 1.3389 1.3389 1.4069 1.4421 1.7508 1.7508 2.0864 2.0864 2.2069 2.2562 3.5236 3.5236 6.4978 6.4978 6.8433 6.8723 7.7555 7.7555 10.0806 10.0806 10.1482 10.1586 10.7106 10.7106 k = 0.3293 0.1901 0.1344 ( 3873 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.6165 -2.6165 1.3463 1.3463 1.4097 1.4437 1.7573 1.7573 2.0817 2.0817 2.2122 2.2598 3.4062 3.4062 6.4641 6.4641 6.8098 6.8376 7.7581 7.7581 10.0519 10.0519 10.1139 10.1239 10.6990 10.6990 k = 0.3415 0.1971 0.1394 ( 3873 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.5846 -2.5846 1.3556 1.3556 1.4125 1.4450 1.7635 1.7635 2.0769 2.0769 2.2176 2.2632 3.2928 3.2928 6.4322 6.4322 6.7781 6.8047 7.7604 7.7604 10.0241 10.0241 10.0810 10.0906 10.6854 10.6854 k = 0.3537 0.2042 0.1444 ( 3873 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.5536 -2.5536 1.3668 1.3668 1.4152 1.4460 1.7693 1.7693 2.0718 2.0718 2.2230 2.2664 3.1839 3.1839 6.4021 6.4021 6.7485 6.7737 7.7625 7.7625 9.9975 9.9975 10.0499 10.0590 10.6704 10.6704 k = 0.3659 0.2112 0.1494 ( 3864 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.5240 -2.5240 1.3800 1.3800 1.4178 1.4467 1.7747 1.7747 2.0664 2.0664 2.2285 2.2694 3.0800 3.0800 6.3740 6.3740 6.7210 6.7446 7.7644 7.7644 9.9723 9.9723 10.0207 10.0292 10.6548 10.6548 k = 0.3780 0.2183 0.1543 ( 3870 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.4958 -2.4958 1.3953 1.3953 1.4203 1.4472 1.7795 1.7795 2.0604 2.0604 2.2339 2.2720 2.9815 2.9815 6.3479 6.3479 6.6956 6.7176 7.7661 7.7661 9.9488 9.9488 9.9935 10.0015 10.6391 10.6391 k = 0.3902 0.2253 0.1593 ( 3870 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.4693 -2.4693 1.4126 1.4126 1.4228 1.4475 1.7836 1.7836 2.0537 2.0537 2.2393 2.2743 2.8893 2.8893 6.3240 6.3240 6.6726 6.6928 7.7676 7.7676 9.9270 9.9270 9.9687 9.9760 10.6238 10.6238 k = 0.4024 0.2323 0.1643 ( 3873 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3937 -36.3937 -2.4448 -2.4448 1.4251 1.4317 1.4317 1.4475 1.7870 1.7870 2.0463 2.0463 2.2445 2.2762 2.8039 2.8039 6.3024 6.3024 6.6519 6.6702 7.7688 7.7688 9.9073 9.9073 9.9462 9.9529 10.6092 10.6092 k = 0.4146 0.2394 0.1693 ( 3861 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.4226 -2.4226 1.4275 1.4473 1.4526 1.4526 1.7895 1.7895 2.0378 2.0378 2.2495 2.2778 2.7261 2.7261 6.2832 6.2832 6.6337 6.6499 7.7700 7.7700 9.8896 9.8896 9.9263 9.9322 10.5958 10.5958 k = 0.4268 0.2464 0.1743 ( 3861 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.4028 -2.4028 1.4296 1.4469 1.4747 1.4748 1.7911 1.7911 2.0282 2.0282 2.2543 2.2788 2.6569 2.6569 6.2663 6.2663 6.6179 6.6320 7.7709 7.7709 9.8741 9.8741 9.9089 9.9140 10.5837 10.5837 k = 0.4390 0.2535 0.1792 ( 3858 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3856 -2.3856 1.4318 1.4463 1.4976 1.4976 1.7915 1.7915 2.0176 2.0176 2.2587 2.2794 2.5971 2.5971 6.2519 6.2519 6.6047 6.6166 7.7717 7.7717 9.8609 9.8609 9.8941 9.8985 10.5732 10.5732 k = 0.4512 0.2605 0.1842 ( 3861 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3713 -2.3713 1.4338 1.4455 1.5203 1.5203 1.7908 1.7908 2.0064 2.0064 2.2628 2.2796 2.5474 2.5474 6.2401 6.2401 6.5941 6.6036 7.7723 7.7723 9.8500 9.8500 9.8821 9.8856 10.5644 10.5644 k = 0.4634 0.2676 0.1892 ( 3864 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3600 -2.3600 1.4356 1.4445 1.5414 1.5414 1.7890 1.7890 1.9956 1.9956 2.2665 2.2792 2.5086 2.5086 6.2308 6.2308 6.5860 6.5932 7.7728 7.7728 9.8414 9.8414 9.8728 9.8754 10.5574 10.5574 k = 0.4756 0.2746 0.1942 ( 3852 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3518 -2.3518 1.4374 1.4434 1.5591 1.5591 1.7866 1.7866 1.9863 1.9863 2.2699 2.2784 2.4808 2.4808 6.2242 6.2242 6.5806 6.5854 7.7732 7.7732 9.8353 9.8353 9.8662 9.8680 10.5523 10.5523 k = 0.4878 0.2816 0.1991 ( 3852 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3469 -2.3469 1.4391 1.4421 1.5711 1.5711 1.7844 1.7844 1.9800 1.9800 2.2727 2.2770 2.4642 2.4642 6.2202 6.2202 6.5778 6.5803 7.7734 7.7734 9.8316 9.8316 9.8625 9.8634 10.5493 10.5493 k = 0.5000 0.2887 0.2041 ( 3852 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3452 -2.3452 1.4407 1.4407 1.5754 1.5754 1.7835 1.7835 1.9777 1.9777 2.2751 2.2751 2.4586 2.4586 6.2189 6.2189 6.5777 6.5777 7.7735 7.7735 9.8304 9.8304 9.8615 9.8615 10.5482 10.5482 k = 0.5000 0.2887 0.2041 ( 3852 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3452 -2.3452 1.4407 1.4407 1.5754 1.5754 1.7835 1.7835 1.9777 1.9777 2.2751 2.2751 2.4586 2.4586 6.2189 6.2189 6.5777 6.5777 7.7735 7.7735 9.8304 9.8304 9.8615 9.8615 10.5482 10.5482 k = 0.5043 0.2762 0.2112 ( 3852 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3447 -2.3446 1.4405 1.4406 1.5688 1.5831 1.7818 1.7867 1.9718 1.9841 2.2753 2.2753 2.4579 2.4593 6.2090 6.2104 6.5656 6.5656 7.7888 7.7921 9.8083 9.8298 9.8557 9.8601 10.5655 10.5831 k = 0.5086 0.2638 0.2182 ( 3852 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3431 -2.3428 1.4402 1.4402 1.5631 1.5917 1.7816 1.7912 1.9663 1.9909 2.2760 2.2761 2.4570 2.4600 6.1801 6.1827 6.5328 6.5329 7.8352 7.8417 9.7541 9.7890 9.8650 9.8708 10.6298 10.6600 k = 0.5129 0.2513 0.2252 ( 3851 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3404 -2.3399 1.4396 1.4397 1.5585 1.6013 1.7831 1.7968 1.9612 1.9983 2.2771 2.2776 2.4561 2.4606 6.1309 6.1344 6.4873 6.4876 7.9058 7.9151 9.6819 9.7231 9.8888 9.8940 10.7269 10.7648 k = 0.5172 0.2389 0.2323 ( 3855 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3365 -2.3360 1.4389 1.4391 1.5549 1.6116 1.7861 1.8035 1.9565 2.0063 2.2785 2.2797 2.4551 2.4611 6.0610 6.0649 6.4370 6.4379 7.9923 8.0041 9.6050 9.6493 9.9224 9.9273 10.8447 10.8874 k = 0.5216 0.2265 0.2393 ( 3859 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3316 -2.3309 1.4380 1.4385 1.5522 1.6227 1.7906 1.8108 1.9523 2.0150 2.2804 2.2827 2.4541 2.4617 5.9722 5.9762 6.3865 6.3882 8.0870 8.1008 9.5313 9.5767 9.9650 9.9699 10.9756 11.0217 k = 0.5259 0.2140 0.2464 ( 3865 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3257 -2.3248 1.4370 1.4379 1.5504 1.6344 1.7967 1.8187 1.9487 2.0244 2.2826 2.2867 2.4529 2.4624 5.8683 5.8722 6.3370 6.3397 8.1831 8.1978 9.4674 9.5119 10.0160 10.0209 11.1151 11.1639 k = 0.5302 0.2016 0.2534 ( 3871 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3937 -36.3937 -2.3188 -2.3178 1.4360 1.4375 1.5494 1.6467 1.8041 1.8268 1.9457 2.0345 2.2853 2.2919 2.4518 2.4631 5.7534 5.7574 6.2877 6.2915 8.2734 8.2875 9.4195 9.4608 10.0749 10.0797 11.2599 11.3115 k = 0.5345 0.1891 0.2604 ( 3875 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.3109 -2.3097 1.4350 1.4374 1.5491 1.6595 1.8126 1.8349 1.9434 2.0454 2.2883 2.2985 2.4506 2.4641 5.6311 5.6354 6.2381 6.2428 8.3506 8.3618 9.3949 9.4300 10.1411 10.1458 11.4076 11.4624 k = 0.5388 0.1767 0.2675 ( 3881 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.3021 -2.3008 1.4341 1.4375 1.5494 1.6727 1.8219 1.8427 1.9421 2.0571 2.2918 2.3066 2.4494 2.4653 5.5041 5.5089 6.1875 6.1932 8.4074 8.4127 9.4005 9.4258 10.2139 10.2184 11.5554 11.6143 k = 0.5431 0.1642 0.2745 ( 3883 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.2925 -2.2911 1.4332 1.4381 1.5503 1.6862 1.8317 1.8500 1.9420 2.0695 2.2958 2.3167 2.4482 2.4669 5.3744 5.3800 6.1358 6.1422 8.4359 8.4388 9.4401 9.4527 10.2927 10.2969 11.7002 11.7645 k = 0.5474 0.1518 0.2816 ( 3888 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.2822 -2.2806 1.4325 1.4390 1.5517 1.7001 1.8412 1.8567 1.9434 2.0823 2.3002 2.3289 2.4472 2.4689 5.2435 5.2502 6.0830 6.0901 8.4325 8.4443 9.5103 9.5118 10.3770 10.3807 11.8372 11.9086 k = 0.5517 0.1394 0.2886 ( 3895 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.2711 -2.2695 1.4319 1.4405 1.5535 1.7142 1.8501 1.8626 1.9467 2.0956 2.3050 2.3433 2.4463 2.4715 5.1124 5.1207 6.0292 6.0369 8.4082 8.4280 9.5938 9.6094 10.4661 10.4691 11.9597 12.0398 k = 0.5560 0.1269 0.2956 ( 3897 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.2595 -2.2578 1.4315 1.4424 1.5557 1.7286 1.8579 1.8675 1.9522 2.1090 2.3103 2.3602 2.4457 2.4749 4.9820 4.9923 5.9746 5.9829 8.3697 8.3959 9.6964 9.7256 10.5594 10.5616 12.0576 12.1466 k = 0.5603 0.1145 0.3027 ( 3905 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3940 -36.3940 -36.3938 -36.3938 -2.2474 -2.2455 1.4312 1.4449 1.5582 1.7432 1.8642 1.8716 1.9598 2.1223 2.3160 2.3794 2.4457 2.4792 4.8532 4.8659 5.9196 5.9284 8.3224 8.3536 9.8117 9.8544 10.6564 10.6573 12.1191 12.2118 k = 0.5647 0.1020 0.3097 ( 3900 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3940 -36.3939 -36.3938 -36.3938 -2.2349 -2.2330 1.4311 1.4479 1.5610 1.7579 1.8691 1.8747 1.9693 2.1355 2.3220 2.4004 2.4470 2.4847 4.7266 4.7423 5.8645 5.8736 8.2702 8.3052 9.9343 9.9910 10.7558 10.7564 12.1367 12.2210 k = 0.5690 0.0896 0.3167 ( 3900 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.2222 -2.2201 1.4311 1.4514 1.5639 1.7726 1.8729 1.8769 1.9802 2.1483 2.3282 2.4202 2.4524 2.4913 4.6029 4.6223 5.8095 5.8189 8.2155 8.2534 10.0601 10.1320 10.8563 10.8589 12.1143 12.1786 k = 0.5733 0.0771 0.3238 ( 3902 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3940 -36.3939 -36.3938 -36.3938 -2.2092 -2.2071 1.4312 1.4553 1.5669 1.7871 1.8760 1.8782 1.9917 2.1606 2.3345 2.4322 2.4684 2.4993 4.4828 4.5065 5.7549 5.7646 8.1599 8.2002 10.1850 10.2742 10.9581 10.9634 12.0652 12.1043 k = 0.5776 0.0647 0.3308 ( 3902 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.1963 -2.1941 1.4314 1.4597 1.5700 1.8012 1.8787 1.8791 2.0033 2.1725 2.3410 2.4367 2.4944 2.5086 4.3670 4.3957 5.7011 5.7109 8.1045 8.1467 10.3052 10.4144 11.0606 11.0692 12.0035 12.0163 k = 0.5819 0.0523 0.3379 ( 3902 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3940 -36.3939 -36.3938 -36.3938 -2.1834 -2.1811 1.4318 1.4645 1.5731 1.8145 1.8784 1.8826 2.0146 2.1840 2.3476 2.4392 2.5190 2.5247 4.2562 4.2909 5.6482 5.6581 8.0499 8.0937 10.4159 10.5483 11.1627 11.1755 11.9274 11.9414 k = 0.5862 0.0398 0.3449 ( 3898 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.1708 -2.1684 1.4321 1.4697 1.5760 1.8264 1.8775 1.8870 2.0252 2.1949 2.3542 2.4415 2.5303 2.5568 4.1514 4.1930 5.5965 5.6064 7.9966 8.0419 10.5115 10.6698 11.2635 11.2814 11.8484 11.8890 k = 0.5905 0.0274 0.3519 ( 3889 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.1585 -2.1561 1.4325 1.4752 1.5786 1.8362 1.8760 1.8931 2.0347 2.2052 2.3610 2.4442 2.5421 2.5897 4.0534 4.1029 5.5463 5.5562 7.9449 7.9914 10.5851 10.7696 11.3618 11.3854 11.7911 11.8560 k = 0.5948 0.0149 0.3590 ( 3893 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.1468 -2.1443 1.4328 1.4808 1.5809 1.8435 1.8740 1.9010 2.0430 2.2149 2.3679 2.4474 2.5538 2.6223 3.9637 4.0218 5.4978 5.5076 7.8949 7.9425 10.6306 10.8350 11.4564 11.4852 11.7689 11.8511 k = 0.5991 0.0025 0.3660 ( 3893 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.1357 -2.1332 1.4330 1.4866 1.5826 1.8483 1.8717 1.9107 2.0497 2.2238 2.3751 2.4511 2.5649 2.6537 3.8834 3.9509 5.4512 5.4608 7.8467 7.8954 10.6442 10.8560 11.5478 11.5785 11.7908 11.8795 k = 0.6034-0.0100 0.3731 ( 3887 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.1255 -2.1230 1.4331 1.4925 1.5837 1.8509 1.8692 1.9214 2.0549 2.2318 2.3823 2.4552 2.5751 2.6828 3.8143 3.8914 5.4067 5.4160 7.8004 7.8501 10.6273 10.8330 11.6382 11.6642 11.8522 11.9393 k = 0.6078-0.0224 0.3801 ( 3893 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.1162 -2.1137 1.4329 1.4982 1.5839 1.8519 1.8665 1.9322 2.0584 2.2389 2.3891 2.4592 2.5844 2.7089 3.7580 3.8442 5.3646 5.3735 7.7560 7.8066 10.5853 10.7773 11.7281 11.7441 11.9391 12.0209 k = 0.6121-0.0348 0.3871 ( 3887 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.1081 -2.1055 1.4325 1.5036 1.5831 1.8514 1.8639 1.9425 2.0602 2.2451 2.3950 2.4626 2.5934 2.7312 3.7162 3.8102 5.3249 5.3334 7.7135 7.7651 10.5250 10.7013 11.8154 11.8203 12.0378 12.1126 k = 0.6164-0.0473 0.3942 ( 3887 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.1012 -2.0987 1.4317 1.5086 1.5813 1.8496 1.8614 1.9517 2.0606 2.2503 2.3990 2.4644 2.6032 2.7498 3.6899 3.7896 5.2880 5.2960 7.6728 7.7254 10.4525 10.6141 11.8930 11.8980 12.1376 12.2040 k = 0.6207-0.0597 0.4012 ( 3885 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0957 -2.0932 1.4306 1.5128 1.5784 1.8464 1.8593 1.9591 2.0598 2.2545 2.4000 2.4634 2.6157 2.7657 3.6798 3.7823 5.2539 5.2613 7.6340 7.6875 10.3724 10.5212 11.9617 11.9744 12.2296 12.2870 k = 0.6250-0.0722 0.4082 ( 3887 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.0918 -2.0893 1.4288 1.5157 1.5747 1.8415 1.8575 1.9642 2.0583 2.2577 2.3972 2.4584 2.6325 2.7807 3.6853 3.7878 5.2228 5.2295 7.5970 7.6514 10.2879 10.4260 12.0254 12.0440 12.3070 12.3561 k = 0.6250-0.0722 0.4082 ( 3887 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.0918 -2.0893 1.4288 1.5157 1.5747 1.8415 1.8575 1.9642 2.0583 2.2577 2.3972 2.4584 2.6325 2.7807 3.6853 3.7878 5.2228 5.2295 7.5970 7.6514 10.2879 10.4260 12.0254 12.0440 12.3070 12.3561 k = 0.6176-0.0679 0.4203 ( 3886 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.0916 -2.0891 1.4294 1.5160 1.5746 1.8377 1.8615 1.9645 2.0583 2.2570 2.3971 2.4589 2.6334 2.7819 3.6852 3.7880 5.2119 5.2220 7.6099 7.6641 10.2896 10.4279 11.9568 11.9866 12.3580 12.4228 k = 0.6103-0.0637 0.4323 ( 3893 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0911 -2.0886 1.4309 1.5168 1.5745 1.8307 1.8689 1.9651 2.0582 2.2550 2.3965 2.4602 2.6363 2.7855 3.6849 3.7887 5.1819 5.1985 7.6478 7.7014 10.2944 10.4337 11.8286 11.8630 12.4560 12.5479 k = 0.6029-0.0594 0.4443 ( 3893 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0901 -2.0877 1.4335 1.5181 1.5743 1.8235 1.8770 1.9662 2.0582 2.2517 2.3957 2.4625 2.6409 2.7913 3.6842 3.7897 5.1358 5.1598 7.7087 7.7615 10.3024 10.4432 11.6861 11.7225 12.5467 12.6777 k = 0.5956-0.0552 0.4563 ( 3890 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.0889 -2.0864 1.4370 1.5198 1.5741 1.8168 1.8849 1.9676 2.0583 2.2474 2.3948 2.4656 2.6472 2.7991 3.6833 3.7909 5.0767 5.1085 7.7898 7.8417 10.3135 10.4566 11.5397 11.5777 12.6060 12.7815 k = 0.5882-0.0509 0.4683 ( 3889 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0874 -2.0848 1.4414 1.5218 1.5739 1.8111 1.8922 1.9692 2.0586 2.2421 2.3939 2.4695 2.6551 2.8086 3.6819 3.7922 5.0080 5.0479 7.8878 7.9388 10.3274 10.4734 11.3934 11.4326 12.6208 12.8120 k = 0.5809-0.0467 0.4803 ( 3883 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0855 -2.0830 1.4466 1.5238 1.5737 1.8066 1.8986 1.9711 2.0592 2.2362 2.3931 2.4742 2.6643 2.8194 3.6800 3.7932 4.9327 4.9812 7.9994 8.0498 10.3436 10.4933 11.2493 11.2892 12.5921 12.7612 k = 0.5735-0.0425 0.4923 ( 3881 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0835 -2.0809 1.4525 1.5258 1.5737 1.8035 1.9038 1.9733 2.0599 2.2299 2.3925 2.4797 2.6745 2.8310 3.6775 3.7937 4.8541 4.9114 8.1218 8.1717 10.3613 10.5152 11.1098 11.1495 12.5306 12.6705 k = 0.5662-0.0382 0.5043 ( 3885 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0813 -2.0787 1.4589 1.5274 1.5738 1.8019 1.9074 1.9760 2.0608 2.2232 2.3923 2.4858 2.6855 2.8429 3.6742 3.7931 4.7750 4.8414 8.2520 8.3017 10.3784 10.5359 10.9789 11.0163 12.4482 12.5631 k = 0.5588-0.0340 0.5163 ( 3887 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.0789 -2.0763 1.4656 1.5286 1.5741 1.8022 1.9090 1.9796 2.0618 2.2166 2.3925 2.4926 2.6969 2.8547 3.6700 3.7909 4.6980 4.7737 8.3875 8.4373 10.3905 10.5468 10.8653 10.8954 12.3535 12.4480 k = 0.5515-0.0297 0.5283 ( 3888 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0766 -2.0739 1.4726 1.5293 1.5745 1.8042 1.9086 1.9843 2.0625 2.2102 2.3933 2.4998 2.7085 2.8658 3.6650 3.7867 4.6256 4.7104 8.5258 8.5759 10.3876 10.5260 10.7807 10.8087 12.2524 12.3294 k = 0.5441-0.0255 0.5403 ( 3887 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.0742 -2.0715 1.4796 1.5293 1.5752 1.8080 1.9060 1.9900 2.0627 2.2041 2.3945 2.5074 2.7199 2.8755 3.6594 3.7798 4.5602 4.6534 8.6643 8.7149 10.3532 10.4569 10.7222 10.7937 12.1491 12.2104 k = 0.5368-0.0212 0.5523 ( 3887 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0719 -2.0692 1.4863 1.5288 1.5760 1.8136 1.9014 1.9966 2.0623 2.1987 2.3962 2.5152 2.7305 2.8835 3.6535 3.7700 4.5035 4.6041 8.8002 8.8512 10.2812 10.3598 10.7058 10.8222 12.0470 12.0931 k = 0.5294-0.0170 0.5643 ( 3889 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0699 -2.0671 1.4927 1.5277 1.5770 1.8207 1.8953 2.0039 2.0609 2.1941 2.3983 2.5227 2.7398 2.8893 3.6477 3.7576 4.4573 4.5635 8.9298 8.9811 10.1878 10.2556 10.7210 10.8695 11.9498 11.9805 k = 0.5221-0.0127 0.5764 ( 3872 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0681 -2.0653 1.4984 1.5262 1.5781 1.8291 1.8878 2.0116 2.0586 2.1904 2.4005 2.5298 2.7474 2.8928 3.6428 3.7436 4.4221 4.5323 9.0481 9.0995 10.0918 10.1558 10.7513 10.9246 11.8609 11.8768 k = 0.5147-0.0085 0.5884 ( 3872 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0667 -2.0639 1.5032 1.5243 1.5792 1.8385 1.8792 2.0191 2.0553 2.1877 2.4026 2.5358 2.7528 2.8941 3.6392 3.7299 4.3980 4.5105 9.1474 9.1984 10.0068 10.0699 10.7848 10.9798 11.7809 11.7936 k = 0.5074-0.0042 0.6004 ( 3878 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0658 -2.0630 1.5067 1.5226 1.5799 1.8486 1.8696 2.0254 2.0517 2.1861 2.4042 2.5400 2.7558 2.8941 3.6371 3.7194 4.3844 4.4979 9.2160 9.2663 9.9465 10.0099 10.8117 11.0240 11.7172 11.7419 k = 0.5000-0.0000 0.6124 ( 3884 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0654 -2.0626 1.5080 1.5217 1.5803 1.8583 1.8601 2.0283 2.0497 2.1855 2.4048 2.5416 2.7566 2.8938 3.6363 3.7154 4.3801 4.4938 9.2407 9.2907 9.9244 9.9883 10.8225 11.0421 11.6923 11.7233 k = 0.5000-0.0000 0.6124 ( 3884 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0654 -2.0626 1.5080 1.5217 1.5803 1.8583 1.8601 2.0283 2.0497 2.1855 2.4048 2.5416 2.7566 2.8938 3.6363 3.7154 4.3801 4.4938 9.2407 9.2907 9.9244 9.9883 10.8225 11.0421 11.6923 11.7233 k = 0.5000 0.0085 0.6004 ( 3876 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0661 -2.0633 1.5074 1.5216 1.5801 1.8585 1.8599 2.0228 2.0549 2.1850 2.4045 2.5403 2.7541 2.8942 3.6344 3.7200 4.3870 4.5006 9.2389 9.2889 9.9191 9.9819 10.8280 11.0472 11.6986 11.7306 k = 0.5000 0.0170 0.5884 ( 3874 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0681 -2.0652 1.5056 1.5211 1.5797 1.8583 1.8598 2.0123 2.0644 2.1832 2.4034 2.5364 2.7470 2.8946 3.6311 3.7322 4.4074 4.5205 9.2336 9.2838 9.9034 9.9635 10.8440 11.0621 11.7173 11.7524 k = 0.5000 0.0255 0.5764 ( 3880 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0713 -2.0685 1.5025 1.5203 1.5789 1.8571 1.8606 2.0005 2.0743 2.1802 2.4017 2.5302 2.7364 2.8927 3.6313 3.7495 4.4403 4.5524 9.2249 9.2754 9.8781 9.9342 10.8693 11.0862 11.7482 11.7878 k = 0.5000 0.0340 0.5643 ( 3880 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0758 -2.0730 1.4985 1.5191 1.5778 1.8551 1.8620 1.9885 2.0839 2.1760 2.3995 2.5222 2.7233 2.8864 3.6389 3.7711 4.4847 4.5951 9.2133 9.2641 9.8448 9.8961 10.9024 11.1184 11.7908 11.8356 k = 0.5000 0.0425 0.5523 ( 3886 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0815 -2.0788 1.4936 1.5175 1.5764 1.8528 1.8636 1.9763 2.0928 2.1706 2.3969 2.5127 2.7082 2.8741 3.6565 3.7975 4.5389 4.6469 9.1992 9.2502 9.8046 9.8509 10.9414 11.1576 11.8442 11.8947 k = 0.5000 0.0509 0.5403 ( 3888 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0884 -2.0856 1.4882 1.5155 1.5747 1.8501 1.8653 1.9642 2.1009 2.1641 2.3940 2.5026 2.6914 2.8551 3.6853 3.8296 4.6015 4.7064 9.1831 9.2344 9.7593 9.8004 10.9850 11.2025 11.9074 11.9637 k = 0.5000 0.0594 0.5283 ( 3894 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.0963 -2.0935 1.4823 1.5130 1.5727 1.8470 1.8671 1.9523 2.1081 2.1563 2.3909 2.4924 2.6731 2.8298 3.7253 3.8682 4.6710 4.7723 9.1655 9.2169 9.7099 9.7461 11.0314 11.2517 11.9792 12.0415 k = 0.5000 0.0679 0.5163 ( 3888 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.1052 -2.1025 1.4762 1.5101 1.5706 1.8438 1.8688 1.9407 2.1143 2.1474 2.3876 2.4826 2.6535 2.7994 3.7759 3.9138 4.7461 4.8436 9.1470 9.1985 9.6576 9.6890 11.0793 11.3036 12.0585 12.1268 k = 0.5000 0.0764 0.5043 ( 3888 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.1149 -2.1123 1.4701 1.5067 1.5684 1.8402 1.8704 1.9295 2.1194 2.1373 2.3840 2.4736 2.6328 2.7651 3.8361 3.9667 4.8257 4.9192 9.1282 9.1797 9.6032 9.6300 11.1266 11.3563 12.1439 12.2185 k = 0.5000 0.0849 0.4923 ( 3892 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.1255 -2.1229 1.4640 1.5028 1.5662 1.8361 1.8717 1.9189 2.1235 2.1259 2.3802 2.4658 2.6116 2.7282 3.9048 4.0269 4.9089 4.9984 9.1096 9.1609 9.5474 9.5698 11.1715 11.4074 12.2338 12.3155 k = 0.5000 0.0934 0.4803 ( 3888 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.1367 -2.1342 1.4582 1.4985 1.5641 1.8314 1.8728 1.9091 2.1133 2.1267 2.3761 2.4591 2.5902 2.6899 3.9812 4.0942 4.9948 5.0804 9.0917 9.1427 9.4905 9.5091 11.2111 11.4534 12.3256 12.4162 k = 0.5000 0.1019 0.4683 ( 3884 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.1486 -2.1460 1.4526 1.4939 1.5620 1.8258 1.8734 1.9003 2.0997 2.1287 2.3716 2.4538 2.5690 2.6515 4.0644 4.1684 5.0827 5.1645 9.0750 9.1255 9.4326 9.4485 11.2419 11.4893 12.4135 12.5181 k = 0.5000 0.1104 0.4563 ( 3892 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.1608 -2.1584 1.4475 1.4890 1.5600 1.8190 1.8736 1.8928 2.0850 2.1297 2.3667 2.4497 2.5480 2.6140 4.1536 4.2490 5.1720 5.2501 9.0598 9.1098 9.3735 9.3891 11.2597 11.5079 12.4797 12.6144 k = 0.5000 0.1189 0.4443 ( 3890 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.1734 -2.1710 1.4429 1.4840 1.5582 1.8108 1.8733 1.8867 2.0694 2.1296 2.3613 2.4467 2.5270 2.5790 4.2483 4.3356 5.2621 5.3366 9.0464 9.0959 9.3127 9.3317 11.2596 11.5007 12.4869 12.6632 k = 0.5000 0.1274 0.4323 ( 3892 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.1863 -2.1839 1.4388 1.4789 1.5565 1.8012 1.8725 1.8821 2.0532 2.1284 2.3554 2.4446 2.5047 2.5488 4.3480 4.4277 5.3524 5.4234 9.0344 9.0839 9.2503 9.2773 11.2371 11.4604 12.4514 12.6011 k = 0.5000 0.1358 0.4203 ( 3898 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.1992 -2.1970 1.4352 1.4739 1.5549 1.7905 1.8708 1.8788 2.0365 2.1260 2.3491 2.4432 2.4794 2.5256 4.4522 4.5250 5.4424 5.5099 9.0223 9.0740 9.1866 9.2278 11.1896 11.3855 12.4193 12.5249 k = 0.5000 0.1443 0.4082 ( 3892 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.2122 -2.2100 1.4323 1.4691 1.5534 1.7787 1.8682 1.8767 2.0199 2.1225 2.3425 2.4419 2.4527 2.5090 4.5606 4.6269 5.5314 5.5956 9.0059 9.0670 9.1216 9.1870 11.1179 11.2820 12.3965 12.4548 k = 0.5000 0.1528 0.3962 ( 3898 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.2250 -2.2229 1.4300 1.4645 1.5521 1.7662 1.8647 1.8751 2.0037 2.1176 2.3356 2.4238 2.4434 2.4969 4.6726 4.7331 5.6190 5.6798 8.9776 9.0549 9.0652 9.1605 11.0257 11.1594 12.3684 12.3851 k = 0.5000 0.1613 0.3842 ( 3896 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.2376 -2.2356 1.4284 1.4602 1.5509 1.7531 1.8604 1.8735 1.9884 2.1115 2.3287 2.3986 2.4434 2.4879 4.7880 4.8432 5.7046 5.7621 8.9336 8.9863 9.0705 9.1509 10.9188 11.0266 12.3015 12.3231 k = 0.5000 0.1698 0.3722 ( 3896 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.2499 -2.2480 1.4274 1.4563 1.5498 1.7397 1.8554 1.8713 1.9747 2.1040 2.3219 2.3758 2.4440 2.4811 4.9064 4.9565 5.7878 5.8418 8.8765 8.9152 9.0833 9.1552 10.8032 10.8902 12.2042 12.2454 k = 0.5000 0.1783 0.3602 ( 3890 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.2618 -2.2600 1.4269 1.4528 1.5489 1.7260 1.8494 1.8682 1.9631 2.0954 2.3154 2.3558 2.4449 2.4759 5.0272 5.0727 5.8680 5.9185 8.8100 8.8410 9.1034 9.1703 10.6839 10.7551 12.0896 12.1408 k = 0.5000 0.1868 0.3482 ( 3886 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.2731 -2.2715 1.4270 1.4497 1.5482 1.7123 1.8426 1.8638 1.9543 2.0857 2.3092 2.3388 2.4459 2.4721 5.1499 5.1911 5.9448 5.9917 8.7362 8.7629 9.1308 9.1945 10.5653 10.6247 11.9616 12.0165 k = 0.5000 0.1953 0.3362 ( 3886 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.2839 -2.2824 1.4276 1.4470 1.5477 1.6985 1.8351 1.8579 1.9483 2.0753 2.3035 2.3246 2.4470 2.4691 5.2739 5.3110 6.0178 6.0610 8.6559 8.6803 9.1656 9.2270 10.4509 10.5016 11.8242 11.8798 k = 0.5000 0.2038 0.3242 ( 3880 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.2940 -2.2926 1.4287 1.4448 1.5475 1.6849 1.8269 1.8509 1.9450 2.0646 2.2984 2.3130 2.4482 2.4670 5.3985 5.4315 6.0870 6.1262 8.5698 8.5927 9.2080 9.2675 10.3434 10.3875 11.6810 11.7358 k = 0.5000 0.2123 0.3122 ( 3886 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.3033 -2.3021 1.4300 1.4430 1.5475 1.6715 1.8185 1.8430 1.9439 2.0537 2.2938 2.3036 2.4494 2.4653 5.5225 5.5516 6.1521 6.1871 8.4783 8.5000 9.2579 9.3157 10.2448 10.2837 11.5350 11.5884 k = 0.5000 0.2208 0.3002 ( 3888 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.3119 -2.3108 1.4316 1.4416 1.5479 1.6584 1.8103 1.8348 1.9445 2.0431 2.2897 2.2961 2.4506 2.4640 5.6447 5.6699 6.2134 6.2439 8.3823 8.4026 9.3152 9.3715 10.1565 10.1909 11.3884 11.4401 k = 0.5000 0.2292 0.2882 ( 3882 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.3195 -2.3186 1.4333 1.4407 1.5488 1.6457 1.8026 1.8264 1.9463 2.0329 2.2862 2.2901 2.4518 2.4631 5.7630 5.7842 6.2714 6.2970 8.2829 8.3016 9.3796 9.4342 10.0793 10.1097 11.2432 11.2931 k = 0.5000 0.2377 0.2762 ( 3864 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3263 -2.3254 1.4351 1.4401 1.5502 1.6335 1.7958 1.8182 1.9492 2.0233 2.2832 2.2856 2.4530 2.4623 5.8749 5.8918 6.3270 6.3473 8.1821 8.1988 9.4503 9.5030 10.0136 10.0399 11.1014 11.1492 k = 0.5000 0.2462 0.2642 ( 3854 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3320 -2.3313 1.4368 1.4399 1.5522 1.6219 1.7901 1.8104 1.9527 2.0142 2.2807 2.2820 2.4542 2.4617 5.9767 5.9893 6.3813 6.3960 8.0824 8.0968 9.5262 9.5766 9.9593 9.9816 10.9650 11.0105 k = 0.5000 0.2547 0.2522 ( 3856 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3368 -2.3362 1.4382 1.4399 1.5550 1.6110 1.7858 1.8031 1.9568 2.0058 2.2787 2.2793 2.4552 2.4611 6.0641 6.0725 6.4351 6.4443 7.9874 7.9994 9.6051 9.6525 9.9161 9.9343 10.8370 10.8794 k = 0.5000 0.2632 0.2401 ( 3854 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3405 -2.3401 1.4393 1.4401 1.5587 1.6008 1.7829 1.7966 1.9614 1.9980 2.2771 2.2774 2.4562 2.4605 6.1329 6.1379 6.4872 6.4918 7.9023 7.9116 9.6837 9.7266 9.8837 9.8979 10.7220 10.7596 k = 0.5000 0.2717 0.2281 ( 3850 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3432 -2.3429 1.4401 1.4404 1.5633 1.5915 1.7816 1.7910 1.9664 1.9907 2.2760 2.2761 2.4571 2.4599 6.1811 6.1840 6.5333 6.5348 7.8334 7.8398 9.7556 9.7913 9.8622 9.8726 10.6273 10.6572 k = 0.5000 0.2802 0.2161 ( 3852 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3448 -2.3446 1.4405 1.4406 1.5689 1.5830 1.7818 1.7866 1.9719 1.9840 2.2753 2.2753 2.4579 2.4593 6.2093 6.2106 6.5659 6.5661 7.7883 7.7916 9.8088 9.8303 9.8552 9.8605 10.5649 10.5822 k = 0.5000 0.2887 0.2041 ( 3852 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3452 -2.3452 1.4407 1.4407 1.5754 1.5754 1.7835 1.7835 1.9777 1.9777 2.2751 2.2751 2.4586 2.4586 6.2189 6.2189 6.5777 6.5777 7.7735 7.7735 9.8304 9.8304 9.8615 9.8615 10.5482 10.5482 k = 0.5000 0.2887 0.2041 ( 3852 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3452 -2.3452 1.4407 1.4407 1.5754 1.5754 1.7835 1.7835 1.9777 1.9777 2.2751 2.2751 2.4586 2.4586 6.2189 6.2189 6.5777 6.5777 7.7735 7.7735 9.8304 9.8304 9.8615 9.8615 10.5482 10.5482 k = 0.4957 0.2862 0.2182 ( 3852 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3447 -2.3446 1.4405 1.4406 1.5688 1.5831 1.7818 1.7867 1.9718 1.9841 2.2753 2.2753 2.4579 2.4593 6.2090 6.2104 6.5656 6.5656 7.7888 7.7921 9.8083 9.8298 9.8557 9.8601 10.5655 10.5831 k = 0.4914 0.2837 0.2323 ( 3852 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3431 -2.3428 1.4402 1.4402 1.5631 1.5917 1.7816 1.7912 1.9663 1.9909 2.2760 2.2761 2.4570 2.4600 6.1801 6.1827 6.5328 6.5329 7.8352 7.8417 9.7541 9.7890 9.8650 9.8708 10.6298 10.6600 k = 0.4871 0.2812 0.2464 ( 3851 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3404 -2.3399 1.4396 1.4397 1.5585 1.6013 1.7831 1.7968 1.9612 1.9983 2.2771 2.2776 2.4561 2.4606 6.1309 6.1344 6.4873 6.4876 7.9058 7.9151 9.6819 9.7231 9.8888 9.8940 10.7269 10.7648 k = 0.4828 0.2787 0.2604 ( 3855 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3365 -2.3360 1.4389 1.4391 1.5549 1.6116 1.7861 1.8035 1.9565 2.0063 2.2785 2.2797 2.4551 2.4611 6.0610 6.0649 6.4370 6.4379 7.9923 8.0041 9.6050 9.6493 9.9224 9.9274 10.8447 10.8874 k = 0.4784 0.2762 0.2745 ( 3859 PWs) bands (ev): -69.7421 -69.7421 -36.6822 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3316 -2.3309 1.4380 1.4385 1.5522 1.6227 1.7906 1.8108 1.9523 2.0150 2.2804 2.2827 2.4541 2.4617 5.9722 5.9762 6.3865 6.3882 8.0870 8.1008 9.5313 9.5767 9.9650 9.9699 10.9756 11.0217 k = 0.4741 0.2737 0.2886 ( 3865 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6822 -36.3939 -36.3939 -36.3937 -36.3937 -2.3257 -2.3248 1.4370 1.4379 1.5504 1.6344 1.7967 1.8187 1.9487 2.0244 2.2826 2.2867 2.4529 2.4624 5.8683 5.8722 6.3370 6.3397 8.1831 8.1978 9.4674 9.5119 10.0160 10.0209 11.1151 11.1639 k = 0.4698 0.2713 0.3027 ( 3871 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3937 -36.3937 -2.3188 -2.3178 1.4360 1.4375 1.5494 1.6467 1.8041 1.8268 1.9457 2.0345 2.2853 2.2919 2.4518 2.4631 5.7534 5.7574 6.2877 6.2915 8.2734 8.2875 9.4195 9.4608 10.0749 10.0797 11.2599 11.3115 k = 0.4655 0.2688 0.3167 ( 3875 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.3109 -2.3097 1.4350 1.4374 1.5491 1.6595 1.8126 1.8349 1.9434 2.0454 2.2883 2.2985 2.4506 2.4641 5.6311 5.6354 6.2381 6.2428 8.3506 8.3618 9.3949 9.4300 10.1411 10.1458 11.4076 11.4624 k = 0.4612 0.2663 0.3308 ( 3881 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.3021 -2.3008 1.4341 1.4375 1.5494 1.6727 1.8219 1.8427 1.9421 2.0571 2.2918 2.3066 2.4494 2.4653 5.5041 5.5089 6.1875 6.1932 8.4074 8.4127 9.4005 9.4258 10.2139 10.2184 11.5554 11.6143 k = 0.4569 0.2638 0.3449 ( 3883 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.2925 -2.2911 1.4332 1.4381 1.5503 1.6862 1.8317 1.8500 1.9420 2.0695 2.2958 2.3167 2.4482 2.4669 5.3744 5.3800 6.1358 6.1422 8.4359 8.4388 9.4401 9.4527 10.2927 10.2969 11.7002 11.7645 k = 0.4526 0.2613 0.3590 ( 3888 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.2822 -2.2806 1.4325 1.4390 1.5517 1.7001 1.8412 1.8567 1.9434 2.0823 2.3002 2.3289 2.4472 2.4689 5.2435 5.2502 6.0830 6.0901 8.4325 8.4443 9.5103 9.5118 10.3770 10.3807 11.8372 11.9086 k = 0.4483 0.2588 0.3731 ( 3895 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.2711 -2.2695 1.4319 1.4405 1.5535 1.7142 1.8501 1.8626 1.9467 2.0956 2.3050 2.3433 2.4463 2.4715 5.1124 5.1207 6.0292 6.0369 8.4082 8.4280 9.5938 9.6094 10.4661 10.4691 11.9597 12.0398 k = 0.4440 0.2563 0.3871 ( 3897 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.2595 -2.2578 1.4315 1.4424 1.5557 1.7286 1.8579 1.8675 1.9522 2.1090 2.3103 2.3602 2.4457 2.4749 4.9820 4.9923 5.9746 5.9829 8.3697 8.3959 9.6964 9.7256 10.5594 10.5616 12.0576 12.1466 k = 0.4397 0.2538 0.4012 ( 3905 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3940 -36.3940 -36.3938 -36.3938 -2.2474 -2.2455 1.4312 1.4449 1.5582 1.7432 1.8642 1.8716 1.9598 2.1223 2.3160 2.3794 2.4457 2.4792 4.8532 4.8659 5.9196 5.9284 8.3224 8.3536 9.8117 9.8544 10.6564 10.6573 12.1191 12.2118 k = 0.4353 0.2513 0.4153 ( 3900 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3940 -36.3939 -36.3938 -36.3938 -2.2349 -2.2330 1.4311 1.4479 1.5610 1.7579 1.8691 1.8747 1.9693 2.1355 2.3220 2.4004 2.4470 2.4847 4.7266 4.7423 5.8645 5.8736 8.2702 8.3052 9.9343 9.9910 10.7558 10.7564 12.1367 12.2210 k = 0.4310 0.2489 0.4294 ( 3900 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.2222 -2.2201 1.4311 1.4514 1.5639 1.7726 1.8729 1.8769 1.9802 2.1483 2.3282 2.4202 2.4524 2.4913 4.6029 4.6223 5.8095 5.8189 8.2155 8.2534 10.0601 10.1320 10.8563 10.8589 12.1143 12.1786 k = 0.4267 0.2464 0.4434 ( 3902 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3940 -36.3939 -36.3938 -36.3938 -2.2092 -2.2071 1.4312 1.4553 1.5669 1.7871 1.8760 1.8782 1.9917 2.1606 2.3345 2.4322 2.4684 2.4993 4.4828 4.5065 5.7549 5.7646 8.1599 8.2002 10.1850 10.2742 10.9581 10.9634 12.0652 12.1043 k = 0.4224 0.2439 0.4575 ( 3902 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.1963 -2.1941 1.4314 1.4597 1.5700 1.8012 1.8787 1.8791 2.0033 2.1725 2.3410 2.4367 2.4944 2.5086 4.3670 4.3957 5.7011 5.7109 8.1045 8.1467 10.3052 10.4144 11.0606 11.0692 12.0035 12.0163 k = 0.4181 0.2414 0.4716 ( 3902 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3940 -36.3939 -36.3938 -36.3938 -2.1834 -2.1811 1.4318 1.4645 1.5731 1.8145 1.8784 1.8826 2.0146 2.1840 2.3476 2.4392 2.5190 2.5247 4.2562 4.2909 5.6482 5.6581 8.0499 8.0937 10.4159 10.5483 11.1627 11.1755 11.9274 11.9414 k = 0.4138 0.2389 0.4857 ( 3898 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.1708 -2.1684 1.4321 1.4697 1.5760 1.8264 1.8775 1.8870 2.0252 2.1949 2.3542 2.4415 2.5303 2.5568 4.1514 4.1930 5.5965 5.6064 7.9966 8.0419 10.5115 10.6698 11.2635 11.2814 11.8484 11.8890 k = 0.4095 0.2364 0.4998 ( 3889 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.1585 -2.1561 1.4325 1.4752 1.5786 1.8362 1.8760 1.8931 2.0347 2.2052 2.3610 2.4442 2.5421 2.5897 4.0534 4.1029 5.5463 5.5562 7.9449 7.9914 10.5851 10.7696 11.3618 11.3854 11.7911 11.8560 k = 0.4052 0.2339 0.5138 ( 3893 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.1468 -2.1443 1.4328 1.4808 1.5809 1.8435 1.8740 1.9010 2.0429 2.2149 2.3679 2.4474 2.5538 2.6223 3.9637 4.0218 5.4978 5.5076 7.8948 7.9425 10.6306 10.8350 11.4564 11.4852 11.7689 11.8511 k = 0.4009 0.2314 0.5279 ( 3893 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.1357 -2.1332 1.4330 1.4866 1.5826 1.8483 1.8717 1.9107 2.0497 2.2238 2.3751 2.4511 2.5649 2.6537 3.8834 3.9509 5.4512 5.4608 7.8467 7.8954 10.6442 10.8560 11.5478 11.5785 11.7908 11.8795 k = 0.3966 0.2289 0.5420 ( 3887 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.1255 -2.1230 1.4331 1.4925 1.5837 1.8509 1.8692 1.9214 2.0549 2.2318 2.3823 2.4552 2.5751 2.6828 3.8143 3.8914 5.4067 5.4160 7.8004 7.8501 10.6273 10.8330 11.6382 11.6642 11.8522 11.9393 k = 0.3922 0.2265 0.5561 ( 3893 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.1162 -2.1137 1.4329 1.4982 1.5839 1.8519 1.8665 1.9322 2.0584 2.2389 2.3891 2.4592 2.5844 2.7089 3.7580 3.8442 5.3646 5.3735 7.7560 7.8066 10.5853 10.7773 11.7281 11.7441 11.9391 12.0209 k = 0.3879 0.2240 0.5701 ( 3887 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.1081 -2.1055 1.4325 1.5036 1.5831 1.8514 1.8639 1.9425 2.0602 2.2451 2.3950 2.4626 2.5934 2.7312 3.7162 3.8102 5.3249 5.3334 7.7135 7.7651 10.5250 10.7013 11.8154 11.8203 12.0378 12.1126 k = 0.3836 0.2215 0.5842 ( 3887 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.1012 -2.0987 1.4318 1.5086 1.5813 1.8496 1.8614 1.9517 2.0606 2.2503 2.3990 2.4644 2.6032 2.7498 3.6899 3.7896 5.2880 5.2960 7.6728 7.7254 10.4525 10.6141 11.8930 11.8980 12.1376 12.2040 k = 0.3793 0.2190 0.5983 ( 3885 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0957 -2.0932 1.4306 1.5128 1.5784 1.8464 1.8593 1.9591 2.0598 2.2545 2.4000 2.4634 2.6157 2.7657 3.6798 3.7823 5.2539 5.2613 7.6340 7.6875 10.3724 10.5212 11.9617 11.9744 12.2296 12.2870 k = 0.3750 0.2165 0.6124 ( 3887 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.0918 -2.0893 1.4288 1.5157 1.5747 1.8415 1.8575 1.9642 2.0583 2.2577 2.3972 2.4584 2.6325 2.7807 3.6853 3.7878 5.2228 5.2295 7.5970 7.6514 10.2879 10.4260 12.0254 12.0440 12.3070 12.3561 k = 0.6250-0.0722 0.4082 ( 3887 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3938 -2.0918 -2.0893 1.4288 1.5157 1.5747 1.8415 1.8575 1.9642 2.0583 2.2577 2.3972 2.4584 2.6325 2.7807 3.6853 3.7878 5.2228 5.2295 7.5970 7.6514 10.2879 10.4260 12.0254 12.0440 12.3070 12.3561 k = 0.6176-0.0849 0.4082 ( 3883 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0870 -2.0846 1.4252 1.5177 1.5686 1.8312 1.8553 1.9700 2.0549 2.2623 2.3871 2.4426 2.6690 2.8094 3.7125 3.8118 5.1737 5.1791 7.5347 7.5907 10.1392 10.2621 12.1317 12.1585 12.4277 12.4645 k = 0.6103-0.0976 0.4082 ( 3893 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0831 -2.0808 1.4212 1.5158 1.5653 1.8207 1.8538 1.9740 2.0510 2.2664 2.3747 2.4219 2.7092 2.8404 3.7501 3.8446 5.1271 5.1310 7.4711 7.5283 9.9885 10.0991 12.2422 12.2759 12.5541 12.5800 k = 0.6029-0.1104 0.4082 ( 3901 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0800 -2.0778 1.4167 1.5090 1.5661 1.8102 1.8529 1.9754 2.0475 2.2704 2.3625 2.3989 2.7493 2.8704 3.7979 3.8863 5.0831 5.0855 7.4057 7.4639 9.8394 9.9400 12.3564 12.3960 12.6842 12.7003 k = 0.5956-0.1231 0.4082 ( 3897 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0776 -2.0755 1.4119 1.4984 1.5705 1.8002 1.8524 1.9738 2.0456 2.2742 2.3514 2.3748 2.7875 2.8978 3.8555 3.9368 5.0418 5.0427 7.3384 7.3971 9.6947 9.7868 12.4738 12.5185 12.8167 12.8240 k = 0.5882-0.1358 0.4082 ( 3893 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0758 -2.0738 1.4069 1.4858 1.5770 1.7908 1.8521 1.9686 2.0457 2.2779 2.3418 2.3505 2.8225 2.9217 3.9219 3.9955 5.0026 5.0035 7.2687 7.3275 9.5566 9.6412 12.5936 12.6431 12.9498 12.9506 k = 0.5809-0.1486 0.4082 ( 3901 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0745 -2.0726 1.4016 1.4723 1.5849 1.7820 1.8520 1.9603 2.0480 2.2814 2.3265 2.3339 2.8537 2.9419 3.9958 4.0616 4.9653 4.9682 7.1967 7.2550 9.4268 9.5044 12.7153 12.7694 13.0769 13.0847 k = 0.5735-0.1613 0.4082 ( 3903 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0736 -2.0718 1.3962 1.4586 1.5937 1.7740 1.8519 1.9498 2.0519 2.2848 2.3032 2.3275 2.8811 2.9585 4.0756 4.1339 4.9312 4.9362 7.1223 7.1795 9.3066 9.3776 12.8381 12.8970 13.2046 13.2183 k = 0.5662-0.1741 0.4082 ( 3905 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0730 -2.0714 1.3910 1.4452 1.6032 1.7668 1.8517 1.9378 2.0570 2.2807 2.2881 2.3225 2.9047 2.9719 4.1594 4.2109 4.9003 4.9077 7.0459 7.1013 9.1971 9.2617 12.9612 13.0250 13.3321 13.3503 k = 0.5588-0.1868 0.4082 ( 3905 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0727 -2.0713 1.3859 1.4325 1.6133 1.7601 1.8514 1.9252 2.0629 2.2595 2.2911 2.3187 2.9250 2.9825 4.2450 4.2907 4.8728 4.8829 6.9683 7.0210 9.0992 9.1572 13.0835 13.1524 13.4588 13.4796 k = 0.5515-0.1995 0.4082 ( 3905 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0726 -2.0713 1.3812 1.4206 1.6238 1.7539 1.8510 1.9125 2.0694 2.2393 2.2940 2.3158 2.9421 2.9908 4.3299 4.3709 4.8493 4.8624 6.8906 6.9397 9.0134 9.0646 13.2037 13.2779 13.5841 13.6049 k = 0.5441-0.2123 0.4082 ( 3901 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0726 -2.0715 1.3770 1.4098 1.6346 1.7478 1.8506 1.9003 2.0765 2.2204 2.2966 2.3137 2.9566 2.9970 4.4114 4.4489 4.8302 4.8468 6.8145 6.8592 8.9399 8.9842 13.3199 13.3991 13.7071 13.7250 k = 0.5368-0.2250 0.4082 ( 3887 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3938 -36.3938 -2.0727 -2.0718 1.3736 1.4001 1.6458 1.7417 1.8503 1.8890 2.0842 2.2027 2.2991 2.3122 2.9687 3.0015 4.4858 4.5210 4.8167 4.8367 6.7421 6.7816 8.8788 8.9159 13.4299 13.5124 13.8269 13.8388 k = 0.5294-0.2377 0.4082 ( 3895 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0728 -2.0721 1.3709 1.3916 1.6571 1.7350 1.8500 1.8790 2.0923 2.1862 2.3011 2.3109 2.9788 3.0043 4.5494 4.5823 4.8107 4.8332 6.6764 6.7097 8.8299 8.8598 13.5309 13.6128 13.9418 13.9449 k = 0.5221-0.2505 0.4082 ( 3896 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0729 -2.0724 1.3692 1.3845 1.6684 1.7278 1.8501 1.8704 2.1011 2.1709 2.3030 2.3099 2.9869 3.0058 4.5986 4.6272 4.8142 4.8363 6.6208 6.6469 8.7931 8.8156 13.6195 13.6941 14.0421 14.0482 k = 0.5147-0.2632 0.4082 ( 3892 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0730 -2.0727 1.3687 1.3786 1.6797 1.7197 1.8508 1.8635 2.1106 2.1568 2.3046 2.3090 2.9935 3.0059 4.6320 4.6529 4.8266 4.8439 6.5789 6.5969 8.7680 8.7831 13.6922 13.7500 14.1271 14.1390 k = 0.5074-0.2759 0.4082 ( 3892 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0730 -2.0729 1.3692 1.3742 1.6906 1.7108 1.8521 1.8583 2.1208 2.1438 2.3059 2.3081 2.9986 3.0047 4.6518 4.6626 4.8413 4.8505 6.5540 6.5633 8.7546 8.7622 13.7450 13.7768 14.1911 14.2011 k = 0.5000-0.2887 0.4082 ( 3892 PWs) bands (ev): -69.7421 -69.7421 -36.6823 -36.6823 -36.3939 -36.3939 -36.3939 -36.3939 -2.0730 -2.0730 1.3710 1.3710 1.7010 1.7010 1.8545 1.8545 2.1318 2.1318 2.3071 2.3071 3.0023 3.0023 4.6615 4.6615 4.8504 4.8504 6.5486 6.5486 8.7527 8.7527 13.7744 13.7744 14.2197 14.2197 Writing output data file MgAgSb.save init_run : 1.14s CPU 0.69s WALL ( 1 calls) electrons : 193.54s CPU 108.32s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.05s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 193.54s CPU 108.32s 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 : 0.23s CPU 0.13s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.27s WALL ( 315 calls) cegterg : 174.09s CPU 96.43s WALL ( 315 calls) Called by sum_band: Called by *egterg: h_psi : 116.43s CPU 63.93s WALL ( 5189 calls) s_psi : 4.36s CPU 2.29s WALL ( 5189 calls) g_psi : 0.25s CPU 0.13s WALL ( 4559 calls) cdiaghg : 52.50s CPU 29.71s WALL ( 4874 calls) cegterg:over : 6.11s CPU 3.23s WALL ( 4559 calls) cegterg:upda : 4.48s CPU 2.52s WALL ( 4559 calls) cegterg:last : 2.72s CPU 1.57s WALL ( 945 calls) cdiaghg:chol : 2.76s CPU 1.59s WALL ( 4874 calls) cdiaghg:inve : 1.40s CPU 0.76s WALL ( 4874 calls) cdiaghg:para : 2.78s CPU 1.60s WALL ( 9748 calls) Called by h_psi: h_psi:vloc : 106.43s CPU 58.48s WALL ( 5189 calls) h_psi:vnl : 9.76s CPU 5.34s WALL ( 5189 calls) add_vuspsi : 5.70s CPU 3.05s WALL ( 5189 calls) General routines calbec : 4.05s CPU 2.27s WALL ( 5189 calls) fft : 0.04s CPU 0.02s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 99.45s CPU 54.70s WALL ( 419508 calls) interpolate : 0.03s CPU 0.02s WALL ( 4 calls) davcio : 0.46s CPU 0.56s WALL ( 630 calls) Parallel routines fft_scatter : 44.03s CPU 24.16s WALL ( 419531 calls) PWSCF : 3m25.68s CPU 2m14.31s WALL This run was terminated on: 21:50:27 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=