Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:40: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Li2MgPb.save/ file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 64 18 2060 2060 304 Max 65 65 19 2064 2064 308 Sum 2335 2335 649 74249 74249 10969 bravais-lattice index = 14 lattice parameter (alat) = 9.0610 a.u. unit-cell volume = 526.0388 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.061030 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) Li 3.00 6.94100 Li( 1.00) Mg 10.00 24.30500 Mg( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 314 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 2) = ( 0.0106383 -0.0061420 0.0086861), wk = 0.0031847 k( 3) = ( 0.0212766 -0.0122841 0.0173723), wk = 0.0031847 k( 4) = ( 0.0319149 -0.0184261 0.0260584), wk = 0.0031847 k( 5) = ( 0.0425532 -0.0245681 0.0347445), wk = 0.0031847 k( 6) = ( 0.0531915 -0.0307101 0.0434307), wk = 0.0031847 k( 7) = ( 0.0638298 -0.0368521 0.0521168), wk = 0.0031847 k( 8) = ( 0.0744681 -0.0429942 0.0608029), wk = 0.0031847 k( 9) = ( 0.0851064 -0.0491362 0.0694891), wk = 0.0031847 k( 10) = ( 0.0957447 -0.0552782 0.0781752), wk = 0.0031847 k( 11) = ( 0.1063830 -0.0614202 0.0868613), wk = 0.0031847 k( 12) = ( 0.1170213 -0.0675623 0.0955475), wk = 0.0031847 k( 13) = ( 0.1276596 -0.0737043 0.1042336), wk = 0.0031847 k( 14) = ( 0.1382979 -0.0798463 0.1129197), wk = 0.0031847 k( 15) = ( 0.1489362 -0.0859883 0.1216059), wk = 0.0031847 k( 16) = ( 0.1595745 -0.0921304 0.1302920), wk = 0.0031847 k( 17) = ( 0.1702128 -0.0982724 0.1389781), wk = 0.0031847 k( 18) = ( 0.1808511 -0.1044144 0.1476643), wk = 0.0031847 k( 19) = ( 0.1914894 -0.1105564 0.1563504), wk = 0.0031847 k( 20) = ( 0.2021277 -0.1166985 0.1650365), wk = 0.0031847 k( 21) = ( 0.2127660 -0.1228405 0.1737227), wk = 0.0031847 k( 22) = ( 0.2234043 -0.1289825 0.1824088), wk = 0.0031847 k( 23) = ( 0.2340425 -0.1351245 0.1910949), wk = 0.0031847 k( 24) = ( 0.2446809 -0.1412666 0.1997811), wk = 0.0031847 k( 25) = ( 0.2553191 -0.1474086 0.2084672), wk = 0.0031847 k( 26) = ( 0.2659574 -0.1535506 0.2171533), wk = 0.0031847 k( 27) = ( 0.2765957 -0.1596926 0.2258395), wk = 0.0031847 k( 28) = ( 0.2872340 -0.1658347 0.2345256), wk = 0.0031847 k( 29) = ( 0.2978723 -0.1719767 0.2432117), wk = 0.0031847 k( 30) = ( 0.3085106 -0.1781187 0.2518979), wk = 0.0031847 k( 31) = ( 0.3191489 -0.1842607 0.2605840), wk = 0.0031847 k( 32) = ( 0.3297872 -0.1904027 0.2692701), wk = 0.0031847 k( 33) = ( 0.3404255 -0.1965448 0.2779563), wk = 0.0031847 k( 34) = ( 0.3510638 -0.2026868 0.2866424), wk = 0.0031847 k( 35) = ( 0.3617021 -0.2088288 0.2953286), wk = 0.0031847 k( 36) = ( 0.3723404 -0.2149708 0.3040147), wk = 0.0031847 k( 37) = ( 0.3829787 -0.2211129 0.3127008), wk = 0.0031847 k( 38) = ( 0.3936170 -0.2272549 0.3213870), wk = 0.0031847 k( 39) = ( 0.4042553 -0.2333969 0.3300731), wk = 0.0031847 k( 40) = ( 0.4148936 -0.2395389 0.3387592), wk = 0.0031847 k( 41) = ( 0.4255319 -0.2456810 0.3474453), wk = 0.0031847 k( 42) = ( 0.4361702 -0.2518230 0.3561315), wk = 0.0031847 k( 43) = ( 0.4468085 -0.2579650 0.3648176), wk = 0.0031847 k( 44) = ( 0.4574468 -0.2641070 0.3735038), wk = 0.0031847 k( 45) = ( 0.4680851 -0.2702491 0.3821899), wk = 0.0031847 k( 46) = ( 0.4787234 -0.2763911 0.3908760), wk = 0.0031847 k( 47) = ( 0.4893617 -0.2825331 0.3995622), wk = 0.0031847 k( 48) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031847 k( 49) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031847 k( 50) = ( 0.5000000 -0.2766470 0.4167535), wk = 0.0031847 k( 51) = ( 0.5000000 -0.2646189 0.4252586), wk = 0.0031847 k( 52) = ( 0.5000000 -0.2525907 0.4337638), wk = 0.0031847 k( 53) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0031847 k( 54) = ( 0.5000000 -0.2285345 0.4507742), wk = 0.0031847 k( 55) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0031847 k( 56) = ( 0.5000000 -0.2044782 0.4677845), wk = 0.0031847 k( 57) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0031847 k( 58) = ( 0.5000000 -0.1804220 0.4847948), wk = 0.0031847 k( 59) = ( 0.5000000 -0.1683938 0.4933000), wk = 0.0031847 k( 60) = ( 0.5000000 -0.1563657 0.5018052), wk = 0.0031847 k( 61) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0031847 k( 62) = ( 0.5000000 -0.1323094 0.5188155), wk = 0.0031847 k( 63) = ( 0.5000000 -0.1202813 0.5273207), wk = 0.0031847 k( 64) = ( 0.5000000 -0.1082532 0.5358259), wk = 0.0031847 k( 65) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0031847 k( 66) = ( 0.5000000 -0.0841969 0.5528362), wk = 0.0031847 k( 67) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0031847 k( 68) = ( 0.5000000 -0.0601406 0.5698466), wk = 0.0031847 k( 69) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0031847 k( 70) = ( 0.5000000 -0.0360844 0.5868569), wk = 0.0031847 k( 71) = ( 0.5000000 -0.0240563 0.5953621), wk = 0.0031847 k( 72) = ( 0.5000000 -0.0120281 0.6038673), wk = 0.0031847 k( 73) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031847 k( 74) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031847 k( 75) = ( 0.4926471 0.0127357 0.6123724), wk = 0.0031847 k( 76) = ( 0.4852941 0.0254713 0.6123724), wk = 0.0031847 k( 77) = ( 0.4779412 0.0382070 0.6123724), wk = 0.0031847 k( 78) = ( 0.4705882 0.0509427 0.6123724), wk = 0.0031847 k( 79) = ( 0.4632353 0.0636783 0.6123724), wk = 0.0031847 k( 80) = ( 0.4558823 0.0764140 0.6123724), wk = 0.0031847 k( 81) = ( 0.4485294 0.0891497 0.6123724), wk = 0.0031847 k( 82) = ( 0.4411765 0.1018853 0.6123724), wk = 0.0031847 k( 83) = ( 0.4338235 0.1146210 0.6123724), wk = 0.0031847 k( 84) = ( 0.4264706 0.1273567 0.6123724), wk = 0.0031847 k( 85) = ( 0.4191177 0.1400923 0.6123724), wk = 0.0031847 k( 86) = ( 0.4117647 0.1528280 0.6123724), wk = 0.0031847 k( 87) = ( 0.4044118 0.1655637 0.6123724), wk = 0.0031847 k( 88) = ( 0.3970588 0.1782994 0.6123724), wk = 0.0031847 k( 89) = ( 0.3897059 0.1910350 0.6123724), wk = 0.0031847 k( 90) = ( 0.3823529 0.2037707 0.6123724), wk = 0.0031847 k( 91) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031847 k( 92) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031847 k( 93) = ( 0.3675000 0.2121762 0.6001250), wk = 0.0031847 k( 94) = ( 0.3600000 0.2078461 0.5878775), wk = 0.0031847 k( 95) = ( 0.3525000 0.2035160 0.5756301), wk = 0.0031847 k( 96) = ( 0.3450000 0.1991858 0.5633826), wk = 0.0031847 k( 97) = ( 0.3375000 0.1948557 0.5511352), wk = 0.0031847 k( 98) = ( 0.3300000 0.1905256 0.5388877), wk = 0.0031847 k( 99) = ( 0.3225000 0.1861955 0.5266403), wk = 0.0031847 k( 100) = ( 0.3150000 0.1818653 0.5143928), wk = 0.0031847 k( 101) = ( 0.3075000 0.1775352 0.5021454), wk = 0.0031847 k( 102) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0031847 k( 103) = ( 0.2925000 0.1688750 0.4776505), wk = 0.0031847 k( 104) = ( 0.2850000 0.1645448 0.4654031), wk = 0.0031847 k( 105) = ( 0.2775000 0.1602147 0.4531556), wk = 0.0031847 k( 106) = ( 0.2700000 0.1558846 0.4409082), wk = 0.0031847 k( 107) = ( 0.2625000 0.1515544 0.4286607), wk = 0.0031847 k( 108) = ( 0.2550000 0.1472243 0.4164133), wk = 0.0031847 k( 109) = ( 0.2475000 0.1428942 0.4041658), wk = 0.0031847 k( 110) = ( 0.2400000 0.1385641 0.3919184), wk = 0.0031847 k( 111) = ( 0.2325000 0.1342339 0.3796709), wk = 0.0031847 k( 112) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0031847 k( 113) = ( 0.2175000 0.1255737 0.3551760), wk = 0.0031847 k( 114) = ( 0.2100000 0.1212436 0.3429286), wk = 0.0031847 k( 115) = ( 0.2025000 0.1169134 0.3306811), wk = 0.0031847 k( 116) = ( 0.1950000 0.1125833 0.3184337), wk = 0.0031847 k( 117) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0031847 k( 118) = ( 0.1800000 0.1039230 0.2939388), wk = 0.0031847 k( 119) = ( 0.1725000 0.0995929 0.2816913), wk = 0.0031847 k( 120) = ( 0.1650000 0.0952628 0.2694439), wk = 0.0031847 k( 121) = ( 0.1575000 0.0909327 0.2571964), wk = 0.0031847 k( 122) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0031847 k( 123) = ( 0.1425000 0.0822724 0.2327015), wk = 0.0031847 k( 124) = ( 0.1350000 0.0779423 0.2204541), wk = 0.0031847 k( 125) = ( 0.1275000 0.0736122 0.2082066), wk = 0.0031847 k( 126) = ( 0.1200000 0.0692820 0.1959592), wk = 0.0031847 k( 127) = ( 0.1125000 0.0649519 0.1837117), wk = 0.0031847 k( 128) = ( 0.1050000 0.0606218 0.1714643), wk = 0.0031847 k( 129) = ( 0.0975000 0.0562917 0.1592168), wk = 0.0031847 k( 130) = ( 0.0900000 0.0519615 0.1469694), wk = 0.0031847 k( 131) = ( 0.0825000 0.0476314 0.1347219), wk = 0.0031847 k( 132) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0031847 k( 133) = ( 0.0675000 0.0389711 0.1102270), wk = 0.0031847 k( 134) = ( 0.0600000 0.0346410 0.0979796), wk = 0.0031847 k( 135) = ( 0.0525000 0.0303109 0.0857321), wk = 0.0031847 k( 136) = ( 0.0450000 0.0259808 0.0734847), wk = 0.0031847 k( 137) = ( 0.0375000 0.0216506 0.0612372), wk = 0.0031847 k( 138) = ( 0.0300000 0.0173205 0.0489898), wk = 0.0031847 k( 139) = ( 0.0225000 0.0129904 0.0367423), wk = 0.0031847 k( 140) = ( 0.0150000 0.0086603 0.0244949), wk = 0.0031847 k( 141) = ( 0.0075000 0.0043301 0.0122474), wk = 0.0031847 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 144) = ( 0.0121951 0.0070409 0.0049786), wk = 0.0031847 k( 145) = ( 0.0243902 0.0140817 0.0099573), wk = 0.0031847 k( 146) = ( 0.0365854 0.0211226 0.0149359), wk = 0.0031847 k( 147) = ( 0.0487805 0.0281634 0.0199146), wk = 0.0031847 k( 148) = ( 0.0609756 0.0352043 0.0248932), wk = 0.0031847 k( 149) = ( 0.0731707 0.0422451 0.0298718), wk = 0.0031847 k( 150) = ( 0.0853658 0.0492860 0.0348505), wk = 0.0031847 k( 151) = ( 0.0975610 0.0563269 0.0398291), wk = 0.0031847 k( 152) = ( 0.1097561 0.0633677 0.0448077), wk = 0.0031847 k( 153) = ( 0.1219512 0.0704086 0.0497864), wk = 0.0031847 k( 154) = ( 0.1341463 0.0774494 0.0547650), wk = 0.0031847 k( 155) = ( 0.1463415 0.0844903 0.0597437), wk = 0.0031847 k( 156) = ( 0.1585366 0.0915311 0.0647223), wk = 0.0031847 k( 157) = ( 0.1707317 0.0985720 0.0697009), wk = 0.0031847 k( 158) = ( 0.1829268 0.1056129 0.0746796), wk = 0.0031847 k( 159) = ( 0.1951219 0.1126537 0.0796582), wk = 0.0031847 k( 160) = ( 0.2073171 0.1196946 0.0846368), wk = 0.0031847 k( 161) = ( 0.2195122 0.1267354 0.0896155), wk = 0.0031847 k( 162) = ( 0.2317073 0.1337763 0.0945941), wk = 0.0031847 k( 163) = ( 0.2439024 0.1408171 0.0995728), wk = 0.0031847 k( 164) = ( 0.2560976 0.1478580 0.1045514), wk = 0.0031847 k( 165) = ( 0.2682927 0.1548989 0.1095300), wk = 0.0031847 k( 166) = ( 0.2804878 0.1619397 0.1145087), wk = 0.0031847 k( 167) = ( 0.2926829 0.1689806 0.1194873), wk = 0.0031847 k( 168) = ( 0.3048781 0.1760214 0.1244659), wk = 0.0031847 k( 169) = ( 0.3170732 0.1830623 0.1294446), wk = 0.0031847 k( 170) = ( 0.3292683 0.1901031 0.1344232), wk = 0.0031847 k( 171) = ( 0.3414634 0.1971440 0.1394019), wk = 0.0031847 k( 172) = ( 0.3536585 0.2041849 0.1443805), wk = 0.0031847 k( 173) = ( 0.3658537 0.2112257 0.1493591), wk = 0.0031847 k( 174) = ( 0.3780488 0.2182666 0.1543378), wk = 0.0031847 k( 175) = ( 0.3902439 0.2253074 0.1593164), wk = 0.0031847 k( 176) = ( 0.4024390 0.2323483 0.1642950), wk = 0.0031847 k( 177) = ( 0.4146341 0.2393891 0.1692737), wk = 0.0031847 k( 178) = ( 0.4268293 0.2464300 0.1742523), wk = 0.0031847 k( 179) = ( 0.4390244 0.2534708 0.1792310), wk = 0.0031847 k( 180) = ( 0.4512195 0.2605117 0.1842096), wk = 0.0031847 k( 181) = ( 0.4634146 0.2675526 0.1891882), wk = 0.0031847 k( 182) = ( 0.4756098 0.2745934 0.1941669), wk = 0.0031847 k( 183) = ( 0.4878049 0.2816343 0.1991455), wk = 0.0031847 k( 184) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031847 k( 185) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031847 k( 186) = ( 0.5043103 0.2762322 0.2111629), wk = 0.0031847 k( 187) = ( 0.5086207 0.2637893 0.2182017), wk = 0.0031847 k( 188) = ( 0.5129310 0.2513465 0.2252404), wk = 0.0031847 k( 189) = ( 0.5172414 0.2389036 0.2322792), wk = 0.0031847 k( 190) = ( 0.5215517 0.2264607 0.2393180), wk = 0.0031847 k( 191) = ( 0.5258621 0.2140178 0.2463567), wk = 0.0031847 k( 192) = ( 0.5301724 0.2015749 0.2533955), wk = 0.0031847 k( 193) = ( 0.5344828 0.1891320 0.2604343), wk = 0.0031847 k( 194) = ( 0.5387931 0.1766891 0.2674730), wk = 0.0031847 k( 195) = ( 0.5431035 0.1642462 0.2745118), wk = 0.0031847 k( 196) = ( 0.5474138 0.1518033 0.2815505), wk = 0.0031847 k( 197) = ( 0.5517241 0.1393604 0.2885893), wk = 0.0031847 k( 198) = ( 0.5560345 0.1269175 0.2956281), wk = 0.0031847 k( 199) = ( 0.5603448 0.1144746 0.3026668), wk = 0.0031847 k( 200) = ( 0.5646552 0.1020317 0.3097056), wk = 0.0031847 k( 201) = ( 0.5689655 0.0895888 0.3167444), wk = 0.0031847 k( 202) = ( 0.5732759 0.0771459 0.3237831), wk = 0.0031847 k( 203) = ( 0.5775862 0.0647030 0.3308219), wk = 0.0031847 k( 204) = ( 0.5818965 0.0522602 0.3378607), wk = 0.0031847 k( 205) = ( 0.5862069 0.0398173 0.3448994), wk = 0.0031847 k( 206) = ( 0.5905172 0.0273744 0.3519382), wk = 0.0031847 k( 207) = ( 0.5948276 0.0149315 0.3589769), wk = 0.0031847 k( 208) = ( 0.5991379 0.0024886 0.3660157), wk = 0.0031847 k( 209) = ( 0.6034483 -0.0099543 0.3730545), wk = 0.0031847 k( 210) = ( 0.6077586 -0.0223972 0.3800932), wk = 0.0031847 k( 211) = ( 0.6120690 -0.0348401 0.3871320), wk = 0.0031847 k( 212) = ( 0.6163793 -0.0472830 0.3941708), wk = 0.0031847 k( 213) = ( 0.6206897 -0.0597259 0.4012095), wk = 0.0031847 k( 214) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031847 k( 215) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031847 k( 216) = ( 0.6176471 -0.0679236 0.4202556), wk = 0.0031847 k( 217) = ( 0.6102941 -0.0636783 0.4322629), wk = 0.0031847 k( 218) = ( 0.6029412 -0.0594331 0.4442702), wk = 0.0031847 k( 219) = ( 0.5955882 -0.0551879 0.4562775), wk = 0.0031847 k( 220) = ( 0.5882353 -0.0509427 0.4682848), wk = 0.0031847 k( 221) = ( 0.5808823 -0.0466974 0.4802921), wk = 0.0031847 k( 222) = ( 0.5735294 -0.0424522 0.4922994), wk = 0.0031847 k( 223) = ( 0.5661765 -0.0382070 0.5043067), wk = 0.0031847 k( 224) = ( 0.5588235 -0.0339618 0.5163140), wk = 0.0031847 k( 225) = ( 0.5514706 -0.0297166 0.5283213), wk = 0.0031847 k( 226) = ( 0.5441177 -0.0254713 0.5403286), wk = 0.0031847 k( 227) = ( 0.5367647 -0.0212261 0.5523359), wk = 0.0031847 k( 228) = ( 0.5294118 -0.0169809 0.5643432), wk = 0.0031847 k( 229) = ( 0.5220588 -0.0127357 0.5763505), wk = 0.0031847 k( 230) = ( 0.5147059 -0.0084904 0.5883578), wk = 0.0031847 k( 231) = ( 0.5073529 -0.0042452 0.6003651), wk = 0.0031847 k( 232) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031847 k( 233) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031847 k( 234) = ( 0.5000000 0.0087477 0.6000013), wk = 0.0031847 k( 235) = ( 0.5000000 0.0174955 0.5876301), wk = 0.0031847 k( 236) = ( 0.5000000 0.0262432 0.5752590), wk = 0.0031847 k( 237) = ( 0.5000000 0.0349909 0.5628878), wk = 0.0031847 k( 238) = ( 0.5000000 0.0437387 0.5505166), wk = 0.0031847 k( 239) = ( 0.5000000 0.0524864 0.5381455), wk = 0.0031847 k( 240) = ( 0.5000000 0.0612341 0.5257743), wk = 0.0031847 k( 241) = ( 0.5000000 0.0699819 0.5134032), wk = 0.0031847 k( 242) = ( 0.5000000 0.0787296 0.5010320), wk = 0.0031847 k( 243) = ( 0.5000000 0.0874773 0.4886608), wk = 0.0031847 k( 244) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0031847 k( 245) = ( 0.5000000 0.1049728 0.4639185), wk = 0.0031847 k( 246) = ( 0.5000000 0.1137205 0.4515473), wk = 0.0031847 k( 247) = ( 0.5000000 0.1224682 0.4391762), wk = 0.0031847 k( 248) = ( 0.5000000 0.1312160 0.4268050), wk = 0.0031847 k( 249) = ( 0.5000000 0.1399637 0.4144339), wk = 0.0031847 k( 250) = ( 0.5000000 0.1487114 0.4020627), wk = 0.0031847 k( 251) = ( 0.5000000 0.1574592 0.3896915), wk = 0.0031847 k( 252) = ( 0.5000000 0.1662069 0.3773204), wk = 0.0031847 k( 253) = ( 0.5000000 0.1749546 0.3649492), wk = 0.0031847 k( 254) = ( 0.5000000 0.1837024 0.3525781), wk = 0.0031847 k( 255) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0031847 k( 256) = ( 0.5000000 0.2011978 0.3278358), wk = 0.0031847 k( 257) = ( 0.5000000 0.2099456 0.3154646), wk = 0.0031847 k( 258) = ( 0.5000000 0.2186933 0.3030934), wk = 0.0031847 k( 259) = ( 0.5000000 0.2274410 0.2907223), wk = 0.0031847 k( 260) = ( 0.5000000 0.2361887 0.2783511), wk = 0.0031847 k( 261) = ( 0.5000000 0.2449365 0.2659800), wk = 0.0031847 k( 262) = ( 0.5000000 0.2536842 0.2536088), wk = 0.0031847 k( 263) = ( 0.5000000 0.2624319 0.2412376), wk = 0.0031847 k( 264) = ( 0.5000000 0.2711797 0.2288665), wk = 0.0031847 k( 265) = ( 0.5000000 0.2799274 0.2164953), wk = 0.0031847 k( 266) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031847 k( 267) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031847 k( 268) = ( 0.4956897 0.2861866 0.2182017), wk = 0.0031847 k( 269) = ( 0.4913793 0.2836980 0.2322792), wk = 0.0031847 k( 270) = ( 0.4870690 0.2812094 0.2463567), wk = 0.0031847 k( 271) = ( 0.4827586 0.2787208 0.2604343), wk = 0.0031847 k( 272) = ( 0.4784483 0.2762322 0.2745118), wk = 0.0031847 k( 273) = ( 0.4741379 0.2737437 0.2885893), wk = 0.0031847 k( 274) = ( 0.4698276 0.2712551 0.3026668), wk = 0.0031847 k( 275) = ( 0.4655172 0.2687665 0.3167444), wk = 0.0031847 k( 276) = ( 0.4612069 0.2662779 0.3308219), wk = 0.0031847 k( 277) = ( 0.4568966 0.2637893 0.3448994), wk = 0.0031847 k( 278) = ( 0.4525862 0.2613008 0.3589769), wk = 0.0031847 k( 279) = ( 0.4482759 0.2588122 0.3730545), wk = 0.0031847 k( 280) = ( 0.4439655 0.2563236 0.3871320), wk = 0.0031847 k( 281) = ( 0.4396552 0.2538350 0.4012095), wk = 0.0031847 k( 282) = ( 0.4353448 0.2513465 0.4152870), wk = 0.0031847 k( 283) = ( 0.4310345 0.2488579 0.4293646), wk = 0.0031847 k( 284) = ( 0.4267241 0.2463693 0.4434421), wk = 0.0031847 k( 285) = ( 0.4224138 0.2438807 0.4575196), wk = 0.0031847 k( 286) = ( 0.4181034 0.2413921 0.4715972), wk = 0.0031847 k( 287) = ( 0.4137931 0.2389036 0.4856747), wk = 0.0031847 k( 288) = ( 0.4094828 0.2364150 0.4997522), wk = 0.0031847 k( 289) = ( 0.4051724 0.2339264 0.5138297), wk = 0.0031847 k( 290) = ( 0.4008621 0.2314378 0.5279073), wk = 0.0031847 k( 291) = ( 0.3965517 0.2289492 0.5419848), wk = 0.0031847 k( 292) = ( 0.3922414 0.2264607 0.5560623), wk = 0.0031847 k( 293) = ( 0.3879310 0.2239721 0.5701399), wk = 0.0031847 k( 294) = ( 0.3836207 0.2214835 0.5842174), wk = 0.0031847 k( 295) = ( 0.3793103 0.2189949 0.5982949), wk = 0.0031847 k( 296) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031847 k( 297) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031847 k( 298) = ( 0.6176471 -0.0849044 0.4082483), wk = 0.0031847 k( 299) = ( 0.6102941 -0.0976401 0.4082483), wk = 0.0031847 k( 300) = ( 0.6029412 -0.1103758 0.4082483), wk = 0.0031847 k( 301) = ( 0.5955882 -0.1231115 0.4082483), wk = 0.0031847 k( 302) = ( 0.5882353 -0.1358471 0.4082483), wk = 0.0031847 k( 303) = ( 0.5808823 -0.1485828 0.4082483), wk = 0.0031847 k( 304) = ( 0.5735294 -0.1613185 0.4082483), wk = 0.0031847 k( 305) = ( 0.5661765 -0.1740541 0.4082483), wk = 0.0031847 k( 306) = ( 0.5588235 -0.1867898 0.4082483), wk = 0.0031847 k( 307) = ( 0.5514706 -0.1995255 0.4082483), wk = 0.0031847 k( 308) = ( 0.5441177 -0.2122611 0.4082483), wk = 0.0031847 k( 309) = ( 0.5367647 -0.2249968 0.4082483), wk = 0.0031847 k( 310) = ( 0.5294118 -0.2377325 0.4082483), wk = 0.0031847 k( 311) = ( 0.5220588 -0.2504681 0.4082483), wk = 0.0031847 k( 312) = ( 0.5147059 -0.2632038 0.4082483), wk = 0.0031847 k( 313) = ( 0.5073529 -0.2759395 0.4082483), wk = 0.0031847 k( 314) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031847 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 2) = ( 0.0106383 -0.0000000 0.0106383), wk = 0.0031847 k( 3) = ( 0.0212766 -0.0000000 0.0212766), wk = 0.0031847 k( 4) = ( 0.0319149 -0.0000000 0.0319149), wk = 0.0031847 k( 5) = ( 0.0425532 -0.0000000 0.0425532), wk = 0.0031847 k( 6) = ( 0.0531915 -0.0000000 0.0531915), wk = 0.0031847 k( 7) = ( 0.0638298 0.0000000 0.0638298), wk = 0.0031847 k( 8) = ( 0.0744681 0.0000000 0.0744681), wk = 0.0031847 k( 9) = ( 0.0851064 -0.0000000 0.0851064), wk = 0.0031847 k( 10) = ( 0.0957447 -0.0000000 0.0957447), wk = 0.0031847 k( 11) = ( 0.1063830 -0.0000000 0.1063830), wk = 0.0031847 k( 12) = ( 0.1170213 -0.0000000 0.1170213), wk = 0.0031847 k( 13) = ( 0.1276596 0.0000000 0.1276596), wk = 0.0031847 k( 14) = ( 0.1382979 0.0000000 0.1382979), wk = 0.0031847 k( 15) = ( 0.1489362 0.0000000 0.1489362), wk = 0.0031847 k( 16) = ( 0.1595745 0.0000000 0.1595745), wk = 0.0031847 k( 17) = ( 0.1702128 -0.0000000 0.1702128), wk = 0.0031847 k( 18) = ( 0.1808511 -0.0000000 0.1808511), wk = 0.0031847 k( 19) = ( 0.1914894 -0.0000000 0.1914894), wk = 0.0031847 k( 20) = ( 0.2021277 -0.0000000 0.2021277), wk = 0.0031847 k( 21) = ( 0.2127660 -0.0000000 0.2127660), wk = 0.0031847 k( 22) = ( 0.2234043 -0.0000000 0.2234043), wk = 0.0031847 k( 23) = ( 0.2340425 -0.0000000 0.2340425), wk = 0.0031847 k( 24) = ( 0.2446809 -0.0000000 0.2446809), wk = 0.0031847 k( 25) = ( 0.2553191 0.0000000 0.2553192), wk = 0.0031847 k( 26) = ( 0.2659574 0.0000000 0.2659574), wk = 0.0031847 k( 27) = ( 0.2765957 0.0000000 0.2765957), wk = 0.0031847 k( 28) = ( 0.2872340 0.0000000 0.2872340), wk = 0.0031847 k( 29) = ( 0.2978723 0.0000000 0.2978723), wk = 0.0031847 k( 30) = ( 0.3085106 0.0000000 0.3085106), wk = 0.0031847 k( 31) = ( 0.3191489 0.0000000 0.3191489), wk = 0.0031847 k( 32) = ( 0.3297872 0.0000000 0.3297872), wk = 0.0031847 k( 33) = ( 0.3404255 0.0000000 0.3404255), wk = 0.0031847 k( 34) = ( 0.3510638 0.0000000 0.3510638), wk = 0.0031847 k( 35) = ( 0.3617021 0.0000000 0.3617021), wk = 0.0031847 k( 36) = ( 0.3723404 -0.0000000 0.3723404), wk = 0.0031847 k( 37) = ( 0.3829787 -0.0000000 0.3829787), wk = 0.0031847 k( 38) = ( 0.3936170 -0.0000000 0.3936170), wk = 0.0031847 k( 39) = ( 0.4042553 -0.0000000 0.4042553), wk = 0.0031847 k( 40) = ( 0.4148936 -0.0000000 0.4148936), wk = 0.0031847 k( 41) = ( 0.4255319 -0.0000000 0.4255319), wk = 0.0031847 k( 42) = ( 0.4361702 -0.0000000 0.4361702), wk = 0.0031847 k( 43) = ( 0.4468085 -0.0000000 0.4468085), wk = 0.0031847 k( 44) = ( 0.4574468 -0.0000000 0.4574468), wk = 0.0031847 k( 45) = ( 0.4680851 -0.0000000 0.4680851), wk = 0.0031847 k( 46) = ( 0.4787234 -0.0000000 0.4787234), wk = 0.0031847 k( 47) = ( 0.4893617 -0.0000000 0.4893617), wk = 0.0031847 k( 48) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031847 k( 49) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031847 k( 50) = ( 0.5000000 0.0104167 0.5104167), wk = 0.0031847 k( 51) = ( 0.5000000 0.0208333 0.5208333), wk = 0.0031847 k( 52) = ( 0.5000000 0.0312500 0.5312500), wk = 0.0031847 k( 53) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0031847 k( 54) = ( 0.5000000 0.0520833 0.5520833), wk = 0.0031847 k( 55) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0031847 k( 56) = ( 0.5000000 0.0729167 0.5729167), wk = 0.0031847 k( 57) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0031847 k( 58) = ( 0.5000000 0.0937500 0.5937500), wk = 0.0031847 k( 59) = ( 0.5000000 0.1041667 0.6041667), wk = 0.0031847 k( 60) = ( 0.5000000 0.1145833 0.6145833), wk = 0.0031847 k( 61) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0031847 k( 62) = ( 0.5000000 0.1354167 0.6354167), wk = 0.0031847 k( 63) = ( 0.5000000 0.1458333 0.6458333), wk = 0.0031847 k( 64) = ( 0.5000000 0.1562500 0.6562500), wk = 0.0031847 k( 65) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0031847 k( 66) = ( 0.5000000 0.1770833 0.6770833), wk = 0.0031847 k( 67) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0031847 k( 68) = ( 0.5000000 0.1979167 0.6979167), wk = 0.0031847 k( 69) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0031847 k( 70) = ( 0.5000000 0.2187500 0.7187500), wk = 0.0031847 k( 71) = ( 0.5000000 0.2291667 0.7291667), wk = 0.0031847 k( 72) = ( 0.5000000 0.2395833 0.7395833), wk = 0.0031847 k( 73) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031847 k( 74) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031847 k( 75) = ( 0.4926471 0.2573529 0.7500000), wk = 0.0031847 k( 76) = ( 0.4852941 0.2647059 0.7500000), wk = 0.0031847 k( 77) = ( 0.4779412 0.2720588 0.7500000), wk = 0.0031847 k( 78) = ( 0.4705882 0.2794118 0.7500000), wk = 0.0031847 k( 79) = ( 0.4632353 0.2867647 0.7500000), wk = 0.0031847 k( 80) = ( 0.4558823 0.2941177 0.7500000), wk = 0.0031847 k( 81) = ( 0.4485294 0.3014706 0.7500000), wk = 0.0031847 k( 82) = ( 0.4411765 0.3088235 0.7500000), wk = 0.0031847 k( 83) = ( 0.4338235 0.3161765 0.7500000), wk = 0.0031847 k( 84) = ( 0.4264706 0.3235294 0.7500000), wk = 0.0031847 k( 85) = ( 0.4191177 0.3308824 0.7500000), wk = 0.0031847 k( 86) = ( 0.4117647 0.3382353 0.7500000), wk = 0.0031847 k( 87) = ( 0.4044118 0.3455882 0.7500000), wk = 0.0031847 k( 88) = ( 0.3970588 0.3529412 0.7500000), wk = 0.0031847 k( 89) = ( 0.3897059 0.3602941 0.7500000), wk = 0.0031847 k( 90) = ( 0.3823529 0.3676471 0.7500000), wk = 0.0031847 k( 91) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031847 k( 92) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031847 k( 93) = ( 0.3675000 0.3675000 0.7350000), wk = 0.0031847 k( 94) = ( 0.3600000 0.3600000 0.7200000), wk = 0.0031847 k( 95) = ( 0.3525000 0.3525000 0.7050000), wk = 0.0031847 k( 96) = ( 0.3450000 0.3450000 0.6900000), wk = 0.0031847 k( 97) = ( 0.3375000 0.3375000 0.6750000), wk = 0.0031847 k( 98) = ( 0.3300000 0.3300000 0.6600000), wk = 0.0031847 k( 99) = ( 0.3225000 0.3225000 0.6450000), wk = 0.0031847 k( 100) = ( 0.3150000 0.3150000 0.6300000), wk = 0.0031847 k( 101) = ( 0.3075000 0.3075000 0.6150000), wk = 0.0031847 k( 102) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0031847 k( 103) = ( 0.2925000 0.2925000 0.5850000), wk = 0.0031847 k( 104) = ( 0.2850000 0.2850000 0.5700000), wk = 0.0031847 k( 105) = ( 0.2775000 0.2775000 0.5550000), wk = 0.0031847 k( 106) = ( 0.2700000 0.2700000 0.5400000), wk = 0.0031847 k( 107) = ( 0.2625000 0.2625000 0.5250000), wk = 0.0031847 k( 108) = ( 0.2550000 0.2550000 0.5100000), wk = 0.0031847 k( 109) = ( 0.2475000 0.2475000 0.4950000), wk = 0.0031847 k( 110) = ( 0.2400000 0.2400000 0.4800000), wk = 0.0031847 k( 111) = ( 0.2325000 0.2325000 0.4650000), wk = 0.0031847 k( 112) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0031847 k( 113) = ( 0.2175000 0.2175000 0.4350000), wk = 0.0031847 k( 114) = ( 0.2100000 0.2100000 0.4200000), wk = 0.0031847 k( 115) = ( 0.2025000 0.2025000 0.4050000), wk = 0.0031847 k( 116) = ( 0.1950000 0.1950000 0.3900000), wk = 0.0031847 k( 117) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0031847 k( 118) = ( 0.1800000 0.1800000 0.3600000), wk = 0.0031847 k( 119) = ( 0.1725000 0.1725000 0.3450000), wk = 0.0031847 k( 120) = ( 0.1650000 0.1650000 0.3300000), wk = 0.0031847 k( 121) = ( 0.1575000 0.1575000 0.3150000), wk = 0.0031847 k( 122) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0031847 k( 123) = ( 0.1425000 0.1425000 0.2850000), wk = 0.0031847 k( 124) = ( 0.1350000 0.1350000 0.2700000), wk = 0.0031847 k( 125) = ( 0.1275000 0.1275000 0.2550000), wk = 0.0031847 k( 126) = ( 0.1200000 0.1200000 0.2400000), wk = 0.0031847 k( 127) = ( 0.1125000 0.1125000 0.2250000), wk = 0.0031847 k( 128) = ( 0.1050000 0.1050000 0.2100000), wk = 0.0031847 k( 129) = ( 0.0975000 0.0975000 0.1950000), wk = 0.0031847 k( 130) = ( 0.0900000 0.0900000 0.1800000), wk = 0.0031847 k( 131) = ( 0.0825000 0.0825000 0.1650000), wk = 0.0031847 k( 132) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0031847 k( 133) = ( 0.0675000 0.0675000 0.1350000), wk = 0.0031847 k( 134) = ( 0.0600000 0.0600000 0.1200000), wk = 0.0031847 k( 135) = ( 0.0525000 0.0525000 0.1050000), wk = 0.0031847 k( 136) = ( 0.0450000 0.0450000 0.0900000), wk = 0.0031847 k( 137) = ( 0.0375000 0.0375000 0.0750000), wk = 0.0031847 k( 138) = ( 0.0300000 0.0300000 0.0600000), wk = 0.0031847 k( 139) = ( 0.0225000 0.0225000 0.0450000), wk = 0.0031847 k( 140) = ( 0.0150000 0.0150000 0.0300000), wk = 0.0031847 k( 141) = ( 0.0075000 0.0075000 0.0150000), wk = 0.0031847 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 144) = ( 0.0121951 0.0121951 0.0121951), wk = 0.0031847 k( 145) = ( 0.0243902 0.0243902 0.0243902), wk = 0.0031847 k( 146) = ( 0.0365854 0.0365854 0.0365854), wk = 0.0031847 k( 147) = ( 0.0487805 0.0487805 0.0487805), wk = 0.0031847 k( 148) = ( 0.0609756 0.0609756 0.0609756), wk = 0.0031847 k( 149) = ( 0.0731707 0.0731707 0.0731707), wk = 0.0031847 k( 150) = ( 0.0853658 0.0853659 0.0853659), wk = 0.0031847 k( 151) = ( 0.0975610 0.0975610 0.0975610), wk = 0.0031847 k( 152) = ( 0.1097561 0.1097561 0.1097561), wk = 0.0031847 k( 153) = ( 0.1219512 0.1219512 0.1219512), wk = 0.0031847 k( 154) = ( 0.1341463 0.1341463 0.1341463), wk = 0.0031847 k( 155) = ( 0.1463415 0.1463415 0.1463415), wk = 0.0031847 k( 156) = ( 0.1585366 0.1585366 0.1585366), wk = 0.0031847 k( 157) = ( 0.1707317 0.1707317 0.1707317), wk = 0.0031847 k( 158) = ( 0.1829268 0.1829268 0.1829268), wk = 0.0031847 k( 159) = ( 0.1951219 0.1951219 0.1951219), wk = 0.0031847 k( 160) = ( 0.2073171 0.2073171 0.2073171), wk = 0.0031847 k( 161) = ( 0.2195122 0.2195122 0.2195122), wk = 0.0031847 k( 162) = ( 0.2317073 0.2317073 0.2317073), wk = 0.0031847 k( 163) = ( 0.2439024 0.2439024 0.2439024), wk = 0.0031847 k( 164) = ( 0.2560976 0.2560976 0.2560976), wk = 0.0031847 k( 165) = ( 0.2682927 0.2682927 0.2682927), wk = 0.0031847 k( 166) = ( 0.2804878 0.2804878 0.2804878), wk = 0.0031847 k( 167) = ( 0.2926829 0.2926829 0.2926829), wk = 0.0031847 k( 168) = ( 0.3048781 0.3048781 0.3048781), wk = 0.0031847 k( 169) = ( 0.3170732 0.3170732 0.3170732), wk = 0.0031847 k( 170) = ( 0.3292683 0.3292683 0.3292683), wk = 0.0031847 k( 171) = ( 0.3414634 0.3414634 0.3414634), wk = 0.0031847 k( 172) = ( 0.3536585 0.3536585 0.3536585), wk = 0.0031847 k( 173) = ( 0.3658537 0.3658537 0.3658537), wk = 0.0031847 k( 174) = ( 0.3780488 0.3780488 0.3780488), wk = 0.0031847 k( 175) = ( 0.3902439 0.3902439 0.3902439), wk = 0.0031847 k( 176) = ( 0.4024390 0.4024390 0.4024390), wk = 0.0031847 k( 177) = ( 0.4146341 0.4146341 0.4146342), wk = 0.0031847 k( 178) = ( 0.4268293 0.4268293 0.4268293), wk = 0.0031847 k( 179) = ( 0.4390244 0.4390244 0.4390244), wk = 0.0031847 k( 180) = ( 0.4512195 0.4512195 0.4512195), wk = 0.0031847 k( 181) = ( 0.4634146 0.4634146 0.4634146), wk = 0.0031847 k( 182) = ( 0.4756098 0.4756098 0.4756098), wk = 0.0031847 k( 183) = ( 0.4878049 0.4878049 0.4878049), wk = 0.0031847 k( 184) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 185) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 186) = ( 0.5043103 0.4913793 0.5043103), wk = 0.0031847 k( 187) = ( 0.5086207 0.4827586 0.5086207), wk = 0.0031847 k( 188) = ( 0.5129310 0.4741379 0.5129310), wk = 0.0031847 k( 189) = ( 0.5172414 0.4655172 0.5172414), wk = 0.0031847 k( 190) = ( 0.5215517 0.4568966 0.5215517), wk = 0.0031847 k( 191) = ( 0.5258621 0.4482759 0.5258621), wk = 0.0031847 k( 192) = ( 0.5301724 0.4396552 0.5301724), wk = 0.0031847 k( 193) = ( 0.5344828 0.4310345 0.5344828), wk = 0.0031847 k( 194) = ( 0.5387931 0.4224138 0.5387931), wk = 0.0031847 k( 195) = ( 0.5431035 0.4137931 0.5431035), wk = 0.0031847 k( 196) = ( 0.5474138 0.4051724 0.5474138), wk = 0.0031847 k( 197) = ( 0.5517241 0.3965517 0.5517241), wk = 0.0031847 k( 198) = ( 0.5560345 0.3879310 0.5560345), wk = 0.0031847 k( 199) = ( 0.5603448 0.3793103 0.5603448), wk = 0.0031847 k( 200) = ( 0.5646552 0.3706897 0.5646552), wk = 0.0031847 k( 201) = ( 0.5689655 0.3620690 0.5689655), wk = 0.0031847 k( 202) = ( 0.5732759 0.3534483 0.5732759), wk = 0.0031847 k( 203) = ( 0.5775862 0.3448276 0.5775862), wk = 0.0031847 k( 204) = ( 0.5818965 0.3362069 0.5818966), wk = 0.0031847 k( 205) = ( 0.5862069 0.3275862 0.5862069), wk = 0.0031847 k( 206) = ( 0.5905172 0.3189655 0.5905172), wk = 0.0031847 k( 207) = ( 0.5948276 0.3103448 0.5948276), wk = 0.0031847 k( 208) = ( 0.5991379 0.3017241 0.5991379), wk = 0.0031847 k( 209) = ( 0.6034483 0.2931034 0.6034483), wk = 0.0031847 k( 210) = ( 0.6077586 0.2844828 0.6077586), wk = 0.0031847 k( 211) = ( 0.6120690 0.2758621 0.6120690), wk = 0.0031847 k( 212) = ( 0.6163793 0.2672414 0.6163793), wk = 0.0031847 k( 213) = ( 0.6206897 0.2586207 0.6206897), wk = 0.0031847 k( 214) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031847 k( 215) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031847 k( 216) = ( 0.6176471 0.2500000 0.6323529), wk = 0.0031847 k( 217) = ( 0.6102941 0.2500000 0.6397059), wk = 0.0031847 k( 218) = ( 0.6029412 0.2500000 0.6470588), wk = 0.0031847 k( 219) = ( 0.5955882 0.2500000 0.6544118), wk = 0.0031847 k( 220) = ( 0.5882353 0.2500000 0.6617647), wk = 0.0031847 k( 221) = ( 0.5808823 0.2500000 0.6691177), wk = 0.0031847 k( 222) = ( 0.5735294 0.2500000 0.6764706), wk = 0.0031847 k( 223) = ( 0.5661765 0.2500000 0.6838235), wk = 0.0031847 k( 224) = ( 0.5588235 0.2500000 0.6911765), wk = 0.0031847 k( 225) = ( 0.5514706 0.2500000 0.6985294), wk = 0.0031847 k( 226) = ( 0.5441177 0.2500000 0.7058824), wk = 0.0031847 k( 227) = ( 0.5367647 0.2500000 0.7132353), wk = 0.0031847 k( 228) = ( 0.5294118 0.2500000 0.7205882), wk = 0.0031847 k( 229) = ( 0.5220588 0.2500000 0.7279412), wk = 0.0031847 k( 230) = ( 0.5147059 0.2500000 0.7352941), wk = 0.0031847 k( 231) = ( 0.5073529 0.2500000 0.7426471), wk = 0.0031847 k( 232) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031847 k( 233) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031847 k( 234) = ( 0.5000000 0.2575758 0.7424242), wk = 0.0031847 k( 235) = ( 0.5000000 0.2651515 0.7348485), wk = 0.0031847 k( 236) = ( 0.5000000 0.2727273 0.7272727), wk = 0.0031847 k( 237) = ( 0.5000000 0.2803030 0.7196970), wk = 0.0031847 k( 238) = ( 0.5000000 0.2878788 0.7121212), wk = 0.0031847 k( 239) = ( 0.5000000 0.2954546 0.7045455), wk = 0.0031847 k( 240) = ( 0.5000000 0.3030303 0.6969697), wk = 0.0031847 k( 241) = ( 0.5000000 0.3106061 0.6893939), wk = 0.0031847 k( 242) = ( 0.5000000 0.3181818 0.6818182), wk = 0.0031847 k( 243) = ( 0.5000000 0.3257576 0.6742424), wk = 0.0031847 k( 244) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0031847 k( 245) = ( 0.5000000 0.3409091 0.6590909), wk = 0.0031847 k( 246) = ( 0.5000000 0.3484849 0.6515152), wk = 0.0031847 k( 247) = ( 0.5000000 0.3560606 0.6439394), wk = 0.0031847 k( 248) = ( 0.5000000 0.3636364 0.6363636), wk = 0.0031847 k( 249) = ( 0.5000000 0.3712121 0.6287879), wk = 0.0031847 k( 250) = ( 0.5000000 0.3787879 0.6212121), wk = 0.0031847 k( 251) = ( 0.5000000 0.3863636 0.6136364), wk = 0.0031847 k( 252) = ( 0.5000000 0.3939394 0.6060606), wk = 0.0031847 k( 253) = ( 0.5000000 0.4015152 0.5984848), wk = 0.0031847 k( 254) = ( 0.5000000 0.4090909 0.5909091), wk = 0.0031847 k( 255) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0031847 k( 256) = ( 0.5000000 0.4242424 0.5757576), wk = 0.0031847 k( 257) = ( 0.5000000 0.4318182 0.5681818), wk = 0.0031847 k( 258) = ( 0.5000000 0.4393939 0.5606061), wk = 0.0031847 k( 259) = ( 0.5000000 0.4469697 0.5530303), wk = 0.0031847 k( 260) = ( 0.5000000 0.4545455 0.5454545), wk = 0.0031847 k( 261) = ( 0.5000000 0.4621212 0.5378788), wk = 0.0031847 k( 262) = ( 0.5000000 0.4696970 0.5303030), wk = 0.0031847 k( 263) = ( 0.5000000 0.4772727 0.5227273), wk = 0.0031847 k( 264) = ( 0.5000000 0.4848485 0.5151515), wk = 0.0031847 k( 265) = ( 0.5000000 0.4924242 0.5075758), wk = 0.0031847 k( 266) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 267) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 268) = ( 0.4956897 0.4956897 0.5086207), wk = 0.0031847 k( 269) = ( 0.4913793 0.4913793 0.5172414), wk = 0.0031847 k( 270) = ( 0.4870690 0.4870690 0.5258621), wk = 0.0031847 k( 271) = ( 0.4827586 0.4827586 0.5344828), wk = 0.0031847 k( 272) = ( 0.4784483 0.4784483 0.5431035), wk = 0.0031847 k( 273) = ( 0.4741379 0.4741379 0.5517241), wk = 0.0031847 k( 274) = ( 0.4698276 0.4698276 0.5603448), wk = 0.0031847 k( 275) = ( 0.4655172 0.4655172 0.5689655), wk = 0.0031847 k( 276) = ( 0.4612069 0.4612069 0.5775862), wk = 0.0031847 k( 277) = ( 0.4568966 0.4568966 0.5862069), wk = 0.0031847 k( 278) = ( 0.4525862 0.4525862 0.5948276), wk = 0.0031847 k( 279) = ( 0.4482759 0.4482759 0.6034483), wk = 0.0031847 k( 280) = ( 0.4439655 0.4439655 0.6120690), wk = 0.0031847 k( 281) = ( 0.4396552 0.4396552 0.6206897), wk = 0.0031847 k( 282) = ( 0.4353448 0.4353448 0.6293103), wk = 0.0031847 k( 283) = ( 0.4310345 0.4310345 0.6379310), wk = 0.0031847 k( 284) = ( 0.4267241 0.4267241 0.6465517), wk = 0.0031847 k( 285) = ( 0.4224138 0.4224138 0.6551724), wk = 0.0031847 k( 286) = ( 0.4181034 0.4181034 0.6637931), wk = 0.0031847 k( 287) = ( 0.4137931 0.4137931 0.6724138), wk = 0.0031847 k( 288) = ( 0.4094828 0.4094828 0.6810345), wk = 0.0031847 k( 289) = ( 0.4051724 0.4051724 0.6896552), wk = 0.0031847 k( 290) = ( 0.4008621 0.4008621 0.6982759), wk = 0.0031847 k( 291) = ( 0.3965517 0.3965517 0.7068966), wk = 0.0031847 k( 292) = ( 0.3922414 0.3922414 0.7155172), wk = 0.0031847 k( 293) = ( 0.3879310 0.3879310 0.7241379), wk = 0.0031847 k( 294) = ( 0.3836207 0.3836207 0.7327586), wk = 0.0031847 k( 295) = ( 0.3793103 0.3793103 0.7413793), wk = 0.0031847 k( 296) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031847 k( 297) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031847 k( 298) = ( 0.6176471 0.2352941 0.6176471), wk = 0.0031847 k( 299) = ( 0.6102941 0.2205882 0.6102941), wk = 0.0031847 k( 300) = ( 0.6029412 0.2058823 0.6029412), wk = 0.0031847 k( 301) = ( 0.5955882 0.1911765 0.5955882), wk = 0.0031847 k( 302) = ( 0.5882353 0.1764706 0.5882353), wk = 0.0031847 k( 303) = ( 0.5808823 0.1617647 0.5808824), wk = 0.0031847 k( 304) = ( 0.5735294 0.1470588 0.5735294), wk = 0.0031847 k( 305) = ( 0.5661765 0.1323529 0.5661765), wk = 0.0031847 k( 306) = ( 0.5588235 0.1176471 0.5588235), wk = 0.0031847 k( 307) = ( 0.5514706 0.1029412 0.5514706), wk = 0.0031847 k( 308) = ( 0.5441177 0.0882353 0.5441177), wk = 0.0031847 k( 309) = ( 0.5367647 0.0735294 0.5367647), wk = 0.0031847 k( 310) = ( 0.5294118 0.0588235 0.5294118), wk = 0.0031847 k( 311) = ( 0.5220588 0.0441176 0.5220588), wk = 0.0031847 k( 312) = ( 0.5147059 0.0294118 0.5147059), wk = 0.0031847 k( 313) = ( 0.5073529 0.0147059 0.5073529), wk = 0.0031847 k( 314) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031847 Dense grid: 74249 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 522, 38) NL pseudopotentials 0.30 Mb ( 261, 76) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2064) G-vector shells 0.00 Mb ( 499) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.21 Mb ( 522, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.09 Mb ( 76, 2, 38) Check: negative/imaginary core charge= -0.000008 0.000000 The potential is recalculated from file : ./Li2MgPb.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.7 secs Computing kpt #: 3 total cpu time spent up to now is 3.1 secs Computing kpt #: 4 total cpu time spent up to now is 3.5 secs Computing kpt #: 5 total cpu time spent up to now is 4.0 secs Computing kpt #: 6 total cpu time spent up to now is 4.4 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 5.4 secs Computing kpt #: 9 total cpu time spent up to now is 5.8 secs Computing kpt #: 10 total cpu time spent up to now is 6.4 secs Computing kpt #: 11 total cpu time spent up to now is 6.9 secs Computing kpt #: 12 total cpu time spent up to now is 7.4 secs Computing kpt #: 13 total cpu time spent up to now is 7.9 secs Computing kpt #: 14 total cpu time spent up to now is 8.4 secs Computing kpt #: 15 total cpu time spent up to now is 8.9 secs Computing kpt #: 16 total cpu time spent up to now is 9.3 secs Computing kpt #: 17 total cpu time spent up to now is 9.8 secs Computing kpt #: 18 total cpu time spent up to now is 10.3 secs Computing kpt #: 19 total cpu time spent up to now is 10.8 secs Computing kpt #: 20 total cpu time spent up to now is 11.3 secs Computing kpt #: 21 total cpu time spent up to now is 11.7 secs Computing kpt #: 22 total cpu time spent up to now is 12.3 secs Computing kpt #: 23 total cpu time spent up to now is 12.8 secs Computing kpt #: 24 total cpu time spent up to now is 13.4 secs Computing kpt #: 25 total cpu time spent up to now is 13.8 secs Computing kpt #: 26 total cpu time spent up to now is 14.4 secs Computing kpt #: 27 total cpu time spent up to now is 15.0 secs Computing kpt #: 28 total cpu time spent up to now is 15.5 secs Computing kpt #: 29 total cpu time spent up to now is 16.1 secs Computing kpt #: 30 total cpu time spent up to now is 16.7 secs Computing kpt #: 31 total cpu time spent up to now is 17.2 secs Computing kpt #: 32 total cpu time spent up to now is 17.8 secs Computing kpt #: 33 total cpu time spent up to now is 18.3 secs Computing kpt #: 34 total cpu time spent up to now is 18.9 secs Computing kpt #: 35 total cpu time spent up to now is 19.4 secs Computing kpt #: 36 total cpu time spent up to now is 19.9 secs Computing kpt #: 37 total cpu time spent up to now is 20.5 secs Computing kpt #: 38 total cpu time spent up to now is 21.0 secs Computing kpt #: 39 total cpu time spent up to now is 21.5 secs Computing kpt #: 40 total cpu time spent up to now is 22.1 secs Computing kpt #: 41 total cpu time spent up to now is 22.6 secs Computing kpt #: 42 total cpu time spent up to now is 23.1 secs Computing kpt #: 43 total cpu time spent up to now is 23.7 secs Computing kpt #: 44 total cpu time spent up to now is 24.2 secs Computing kpt #: 45 total cpu time spent up to now is 24.7 secs Computing kpt #: 46 total cpu time spent up to now is 25.3 secs Computing kpt #: 47 total cpu time spent up to now is 25.9 secs Computing kpt #: 48 total cpu time spent up to now is 26.4 secs Computing kpt #: 49 total cpu time spent up to now is 26.9 secs Computing kpt #: 50 total cpu time spent up to now is 27.5 secs Computing kpt #: 51 total cpu time spent up to now is 28.0 secs Computing kpt #: 52 total cpu time spent up to now is 28.6 secs Computing kpt #: 53 total cpu time spent up to now is 29.2 secs Computing kpt #: 54 total cpu time spent up to now is 29.7 secs Computing kpt #: 55 total cpu time spent up to now is 30.3 secs Computing kpt #: 56 total cpu time spent up to now is 30.9 secs Computing kpt #: 57 total cpu time spent up to now is 31.4 secs Computing kpt #: 58 total cpu time spent up to now is 32.0 secs Computing kpt #: 59 total cpu time spent up to now is 32.5 secs Computing kpt #: 60 total cpu time spent up to now is 32.9 secs Computing kpt #: 61 total cpu time spent up to now is 33.4 secs Computing kpt #: 62 total cpu time spent up to now is 33.8 secs Computing kpt #: 63 total cpu time spent up to now is 34.2 secs Computing kpt #: 64 total cpu time spent up to now is 34.6 secs Computing kpt #: 65 total cpu time spent up to now is 35.0 secs Computing kpt #: 66 total cpu time spent up to now is 35.5 secs Computing kpt #: 67 total cpu time spent up to now is 35.9 secs Computing kpt #: 68 total cpu time spent up to now is 36.3 secs Computing kpt #: 69 total cpu time spent up to now is 36.7 secs Computing kpt #: 70 total cpu time spent up to now is 37.1 secs Computing kpt #: 71 total cpu time spent up to now is 37.5 secs Computing kpt #: 72 total cpu time spent up to now is 37.9 secs Computing kpt #: 73 total cpu time spent up to now is 38.3 secs Computing kpt #: 74 total cpu time spent up to now is 38.7 secs Computing kpt #: 75 total cpu time spent up to now is 39.1 secs Computing kpt #: 76 total cpu time spent up to now is 39.5 secs Computing kpt #: 77 total cpu time spent up to now is 39.9 secs Computing kpt #: 78 total cpu time spent up to now is 40.3 secs Computing kpt #: 79 total cpu time spent up to now is 40.7 secs Computing kpt #: 80 total cpu time spent up to now is 41.1 secs Computing kpt #: 81 total cpu time spent up to now is 41.6 secs Computing kpt #: 82 total cpu time spent up to now is 42.0 secs Computing kpt #: 83 total cpu time spent up to now is 42.4 secs Computing kpt #: 84 total cpu time spent up to now is 42.9 secs Computing kpt #: 85 total cpu time spent up to now is 43.3 secs Computing kpt #: 86 total cpu time spent up to now is 43.8 secs Computing kpt #: 87 total cpu time spent up to now is 44.3 secs Computing kpt #: 88 total cpu time spent up to now is 44.7 secs Computing kpt #: 89 total cpu time spent up to now is 45.2 secs Computing kpt #: 90 total cpu time spent up to now is 45.6 secs Computing kpt #: 91 total cpu time spent up to now is 46.1 secs Computing kpt #: 92 total cpu time spent up to now is 46.5 secs Computing kpt #: 93 total cpu time spent up to now is 47.0 secs Computing kpt #: 94 total cpu time spent up to now is 47.4 secs Computing kpt #: 95 total cpu time spent up to now is 47.8 secs Computing kpt #: 96 total cpu time spent up to now is 48.3 secs Computing kpt #: 97 total cpu time spent up to now is 48.7 secs Computing kpt #: 98 total cpu time spent up to now is 49.2 secs Computing kpt #: 99 total cpu time spent up to now is 49.6 secs Computing kpt #: 100 total cpu time spent up to now is 50.1 secs Computing kpt #: 101 total cpu time spent up to now is 50.6 secs Computing kpt #: 102 total cpu time spent up to now is 51.0 secs Computing kpt #: 103 total cpu time spent up to now is 51.5 secs Computing kpt #: 104 total cpu time spent up to now is 52.0 secs Computing kpt #: 105 total cpu time spent up to now is 52.5 secs Computing kpt #: 106 total cpu time spent up to now is 52.9 secs Computing kpt #: 107 total cpu time spent up to now is 53.3 secs Computing kpt #: 108 total cpu time spent up to now is 53.8 secs Computing kpt #: 109 total cpu time spent up to now is 54.2 secs Computing kpt #: 110 total cpu time spent up to now is 54.7 secs Computing kpt #: 111 total cpu time spent up to now is 55.1 secs Computing kpt #: 112 total cpu time spent up to now is 55.5 secs Computing kpt #: 113 total cpu time spent up to now is 56.0 secs Computing kpt #: 114 total cpu time spent up to now is 56.4 secs Computing kpt #: 115 total cpu time spent up to now is 56.8 secs Computing kpt #: 116 total cpu time spent up to now is 57.3 secs Computing kpt #: 117 total cpu time spent up to now is 57.7 secs Computing kpt #: 118 total cpu time spent up to now is 58.2 secs Computing kpt #: 119 total cpu time spent up to now is 58.7 secs Computing kpt #: 120 total cpu time spent up to now is 59.1 secs Computing kpt #: 121 total cpu time spent up to now is 59.6 secs Computing kpt #: 122 total cpu time spent up to now is 60.0 secs Computing kpt #: 123 total cpu time spent up to now is 60.5 secs Computing kpt #: 124 total cpu time spent up to now is 61.0 secs Computing kpt #: 125 total cpu time spent up to now is 61.4 secs Computing kpt #: 126 total cpu time spent up to now is 61.9 secs Computing kpt #: 127 total cpu time spent up to now is 62.4 secs Computing kpt #: 128 total cpu time spent up to now is 62.9 secs Computing kpt #: 129 total cpu time spent up to now is 63.3 secs Computing kpt #: 130 total cpu time spent up to now is 63.9 secs Computing kpt #: 131 total cpu time spent up to now is 64.4 secs Computing kpt #: 132 total cpu time spent up to now is 64.9 secs Computing kpt #: 133 total cpu time spent up to now is 65.4 secs Computing kpt #: 134 total cpu time spent up to now is 65.8 secs Computing kpt #: 135 total cpu time spent up to now is 66.3 secs Computing kpt #: 136 total cpu time spent up to now is 66.8 secs Computing kpt #: 137 total cpu time spent up to now is 67.2 secs Computing kpt #: 138 total cpu time spent up to now is 67.7 secs Computing kpt #: 139 total cpu time spent up to now is 68.1 secs Computing kpt #: 140 total cpu time spent up to now is 68.5 secs Computing kpt #: 141 total cpu time spent up to now is 69.0 secs Computing kpt #: 142 total cpu time spent up to now is 69.4 secs Computing kpt #: 143 total cpu time spent up to now is 69.8 secs Computing kpt #: 144 total cpu time spent up to now is 70.2 secs Computing kpt #: 145 total cpu time spent up to now is 70.6 secs Computing kpt #: 146 total cpu time spent up to now is 71.1 secs Computing kpt #: 147 total cpu time spent up to now is 71.5 secs Computing kpt #: 148 total cpu time spent up to now is 72.0 secs Computing kpt #: 149 total cpu time spent up to now is 72.4 secs Computing kpt #: 150 total cpu time spent up to now is 72.9 secs Computing kpt #: 151 total cpu time spent up to now is 73.4 secs Computing kpt #: 152 total cpu time spent up to now is 73.8 secs Computing kpt #: 153 total cpu time spent up to now is 74.3 secs Computing kpt #: 154 total cpu time spent up to now is 74.8 secs Computing kpt #: 155 total cpu time spent up to now is 75.3 secs Computing kpt #: 156 total cpu time spent up to now is 75.9 secs Computing kpt #: 157 total cpu time spent up to now is 76.3 secs Computing kpt #: 158 total cpu time spent up to now is 76.8 secs Computing kpt #: 159 total cpu time spent up to now is 77.3 secs Computing kpt #: 160 total cpu time spent up to now is 77.8 secs Computing kpt #: 161 total cpu time spent up to now is 78.3 secs Computing kpt #: 162 total cpu time spent up to now is 78.8 secs Computing kpt #: 163 total cpu time spent up to now is 79.3 secs Computing kpt #: 164 total cpu time spent up to now is 79.7 secs Computing kpt #: 165 total cpu time spent up to now is 80.2 secs Computing kpt #: 166 total cpu time spent up to now is 80.6 secs Computing kpt #: 167 total cpu time spent up to now is 81.1 secs Computing kpt #: 168 total cpu time spent up to now is 81.5 secs Computing kpt #: 169 total cpu time spent up to now is 82.0 secs Computing kpt #: 170 total cpu time spent up to now is 82.4 secs Computing kpt #: 171 total cpu time spent up to now is 82.8 secs Computing kpt #: 172 total cpu time spent up to now is 83.2 secs Computing kpt #: 173 total cpu time spent up to now is 83.6 secs Computing kpt #: 174 total cpu time spent up to now is 84.1 secs Computing kpt #: 175 total cpu time spent up to now is 84.5 secs Computing kpt #: 176 total cpu time spent up to now is 84.9 secs Computing kpt #: 177 total cpu time spent up to now is 85.3 secs Computing kpt #: 178 total cpu time spent up to now is 85.7 secs Computing kpt #: 179 total cpu time spent up to now is 86.1 secs Computing kpt #: 180 total cpu time spent up to now is 86.5 secs Computing kpt #: 181 total cpu time spent up to now is 86.9 secs Computing kpt #: 182 total cpu time spent up to now is 87.3 secs Computing kpt #: 183 total cpu time spent up to now is 87.6 secs Computing kpt #: 184 total cpu time spent up to now is 88.0 secs Computing kpt #: 185 total cpu time spent up to now is 88.4 secs Computing kpt #: 186 total cpu time spent up to now is 88.8 secs Computing kpt #: 187 total cpu time spent up to now is 89.2 secs Computing kpt #: 188 total cpu time spent up to now is 89.6 secs Computing kpt #: 189 total cpu time spent up to now is 90.0 secs Computing kpt #: 190 total cpu time spent up to now is 90.4 secs Computing kpt #: 191 total cpu time spent up to now is 90.8 secs Computing kpt #: 192 total cpu time spent up to now is 91.2 secs Computing kpt #: 193 total cpu time spent up to now is 91.6 secs Computing kpt #: 194 total cpu time spent up to now is 92.1 secs Computing kpt #: 195 total cpu time spent up to now is 92.5 secs Computing kpt #: 196 total cpu time spent up to now is 92.9 secs Computing kpt #: 197 total cpu time spent up to now is 93.4 secs Computing kpt #: 198 total cpu time spent up to now is 93.8 secs Computing kpt #: 199 total cpu time spent up to now is 94.2 secs Computing kpt #: 200 total cpu time spent up to now is 94.7 secs Computing kpt #: 201 total cpu time spent up to now is 95.1 secs Computing kpt #: 202 total cpu time spent up to now is 95.6 secs Computing kpt #: 203 total cpu time spent up to now is 96.0 secs Computing kpt #: 204 total cpu time spent up to now is 96.5 secs Computing kpt #: 205 total cpu time spent up to now is 96.9 secs Computing kpt #: 206 total cpu time spent up to now is 97.4 secs Computing kpt #: 207 total cpu time spent up to now is 97.8 secs Computing kpt #: 208 total cpu time spent up to now is 98.3 secs Computing kpt #: 209 total cpu time spent up to now is 98.7 secs Computing kpt #: 210 total cpu time spent up to now is 99.2 secs Computing kpt #: 211 total cpu time spent up to now is 99.6 secs Computing kpt #: 212 total cpu time spent up to now is 100.0 secs Computing kpt #: 213 total cpu time spent up to now is 100.5 secs Computing kpt #: 214 total cpu time spent up to now is 100.9 secs Computing kpt #: 215 total cpu time spent up to now is 101.4 secs Computing kpt #: 216 total cpu time spent up to now is 101.8 secs Computing kpt #: 217 total cpu time spent up to now is 102.3 secs Computing kpt #: 218 total cpu time spent up to now is 102.7 secs Computing kpt #: 219 total cpu time spent up to now is 103.2 secs Computing kpt #: 220 total cpu time spent up to now is 103.6 secs Computing kpt #: 221 total cpu time spent up to now is 104.1 secs Computing kpt #: 222 total cpu time spent up to now is 104.5 secs Computing kpt #: 223 total cpu time spent up to now is 105.0 secs Computing kpt #: 224 total cpu time spent up to now is 105.4 secs Computing kpt #: 225 total cpu time spent up to now is 105.8 secs Computing kpt #: 226 total cpu time spent up to now is 106.3 secs Computing kpt #: 227 total cpu time spent up to now is 106.7 secs Computing kpt #: 228 total cpu time spent up to now is 107.1 secs Computing kpt #: 229 total cpu time spent up to now is 107.5 secs Computing kpt #: 230 total cpu time spent up to now is 107.9 secs Computing kpt #: 231 total cpu time spent up to now is 108.3 secs Computing kpt #: 232 total cpu time spent up to now is 108.7 secs Computing kpt #: 233 total cpu time spent up to now is 109.1 secs Computing kpt #: 234 total cpu time spent up to now is 109.5 secs Computing kpt #: 235 total cpu time spent up to now is 109.9 secs Computing kpt #: 236 total cpu time spent up to now is 110.3 secs Computing kpt #: 237 total cpu time spent up to now is 110.7 secs Computing kpt #: 238 total cpu time spent up to now is 111.1 secs Computing kpt #: 239 total cpu time spent up to now is 111.6 secs Computing kpt #: 240 total cpu time spent up to now is 112.0 secs Computing kpt #: 241 total cpu time spent up to now is 112.4 secs Computing kpt #: 242 total cpu time spent up to now is 112.9 secs Computing kpt #: 243 total cpu time spent up to now is 113.3 secs Computing kpt #: 244 total cpu time spent up to now is 113.8 secs Computing kpt #: 245 total cpu time spent up to now is 114.2 secs Computing kpt #: 246 total cpu time spent up to now is 114.7 secs Computing kpt #: 247 total cpu time spent up to now is 115.2 secs Computing kpt #: 248 total cpu time spent up to now is 115.6 secs Computing kpt #: 249 total cpu time spent up to now is 116.1 secs Computing kpt #: 250 total cpu time spent up to now is 116.6 secs Computing kpt #: 251 total cpu time spent up to now is 117.1 secs Computing kpt #: 252 total cpu time spent up to now is 117.5 secs Computing kpt #: 253 total cpu time spent up to now is 118.2 secs Computing kpt #: 254 total cpu time spent up to now is 118.8 secs Computing kpt #: 255 total cpu time spent up to now is 119.4 secs Computing kpt #: 256 total cpu time spent up to now is 119.8 secs Computing kpt #: 257 total cpu time spent up to now is 120.2 secs Computing kpt #: 258 total cpu time spent up to now is 120.6 secs Computing kpt #: 259 total cpu time spent up to now is 121.0 secs Computing kpt #: 260 total cpu time spent up to now is 121.4 secs Computing kpt #: 261 total cpu time spent up to now is 121.8 secs Computing kpt #: 262 total cpu time spent up to now is 122.2 secs Computing kpt #: 263 total cpu time spent up to now is 122.6 secs Computing kpt #: 264 total cpu time spent up to now is 123.0 secs Computing kpt #: 265 total cpu time spent up to now is 123.4 secs Computing kpt #: 266 total cpu time spent up to now is 123.8 secs Computing kpt #: 267 total cpu time spent up to now is 124.2 secs Computing kpt #: 268 total cpu time spent up to now is 124.6 secs Computing kpt #: 269 total cpu time spent up to now is 125.0 secs Computing kpt #: 270 total cpu time spent up to now is 125.4 secs Computing kpt #: 271 total cpu time spent up to now is 125.8 secs Computing kpt #: 272 total cpu time spent up to now is 126.2 secs Computing kpt #: 273 total cpu time spent up to now is 126.6 secs Computing kpt #: 274 total cpu time spent up to now is 127.0 secs Computing kpt #: 275 total cpu time spent up to now is 127.4 secs Computing kpt #: 276 total cpu time spent up to now is 127.8 secs Computing kpt #: 277 total cpu time spent up to now is 128.3 secs Computing kpt #: 278 total cpu time spent up to now is 128.7 secs Computing kpt #: 279 total cpu time spent up to now is 129.1 secs Computing kpt #: 280 total cpu time spent up to now is 129.6 secs Computing kpt #: 281 total cpu time spent up to now is 130.0 secs Computing kpt #: 282 total cpu time spent up to now is 130.5 secs Computing kpt #: 283 total cpu time spent up to now is 130.9 secs Computing kpt #: 284 total cpu time spent up to now is 131.4 secs Computing kpt #: 285 total cpu time spent up to now is 131.8 secs Computing kpt #: 286 total cpu time spent up to now is 132.3 secs Computing kpt #: 287 total cpu time spent up to now is 132.7 secs Computing kpt #: 288 total cpu time spent up to now is 133.2 secs Computing kpt #: 289 total cpu time spent up to now is 133.6 secs Computing kpt #: 290 total cpu time spent up to now is 134.1 secs Computing kpt #: 291 total cpu time spent up to now is 134.5 secs Computing kpt #: 292 total cpu time spent up to now is 135.0 secs Computing kpt #: 293 total cpu time spent up to now is 135.4 secs Computing kpt #: 294 total cpu time spent up to now is 135.9 secs Computing kpt #: 295 total cpu time spent up to now is 136.3 secs Computing kpt #: 296 total cpu time spent up to now is 136.8 secs Computing kpt #: 297 total cpu time spent up to now is 137.2 secs Computing kpt #: 298 total cpu time spent up to now is 137.6 secs Computing kpt #: 299 total cpu time spent up to now is 138.1 secs Computing kpt #: 300 total cpu time spent up to now is 138.5 secs Computing kpt #: 301 total cpu time spent up to now is 139.0 secs Computing kpt #: 302 total cpu time spent up to now is 139.4 secs Computing kpt #: 303 total cpu time spent up to now is 139.9 secs Computing kpt #: 304 total cpu time spent up to now is 140.4 secs Computing kpt #: 305 total cpu time spent up to now is 140.8 secs Computing kpt #: 306 total cpu time spent up to now is 141.4 secs Computing kpt #: 307 total cpu time spent up to now is 141.9 secs Computing kpt #: 308 total cpu time spent up to now is 142.4 secs Computing kpt #: 309 total cpu time spent up to now is 142.9 secs Computing kpt #: 310 total cpu time spent up to now is 143.5 secs Computing kpt #: 311 total cpu time spent up to now is 144.0 secs Computing kpt #: 312 total cpu time spent up to now is 144.6 secs Computing kpt #: 313 total cpu time spent up to now is 145.2 secs Computing kpt #: 314 total cpu time spent up to now is 145.7 secs ethr = 3.33E-08, avg # of iterations = 17.0 total cpu time spent up to now is 145.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 9377 PWs) bands (ev): -69.5184 -69.5184 -39.6037 -39.6037 -39.5977 -39.5977 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9081 -10.9081 -10.9081 -10.9081 -8.3705 -8.3705 -8.3506 -8.3506 -8.3506 -8.3506 -2.4523 -2.4523 6.3742 6.3742 6.8652 6.8652 7.9024 7.9024 7.9024 7.9024 9.2495 9.2495 9.2495 9.2495 9.3303 9.3303 k = 0.0106-0.0061 0.0087 ( 9353 PWs) bands (ev): -69.5184 -69.5184 -39.6037 -39.6037 -39.5977 -39.5977 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9081 -10.9081 -10.9081 -10.9081 -8.3704 -8.3704 -8.3506 -8.3506 -8.3506 -8.3506 -2.4513 -2.4513 6.3592 6.3592 6.8640 6.8640 7.8894 7.8894 7.9127 7.9127 9.2541 9.2541 9.2595 9.2595 9.3412 9.3412 k = 0.0213-0.0123 0.0174 ( 9349 PWs) bands (ev): -69.5184 -69.5184 -39.6037 -39.6037 -39.5977 -39.5977 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9081 -10.9081 -10.9081 -10.9081 -8.3704 -8.3704 -8.3506 -8.3506 -8.3506 -8.3506 -2.4484 -2.4484 6.3169 6.3169 6.8582 6.8582 7.8520 7.8520 7.9437 7.9437 9.2621 9.2621 9.2890 9.2890 9.3779 9.3779 k = 0.0319-0.0184 0.0261 ( 9341 PWs) bands (ev): -69.5184 -69.5184 -39.6036 -39.6036 -39.5977 -39.5977 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9080 -10.9080 -10.9080 -10.9080 -8.3703 -8.3703 -8.3506 -8.3506 -8.3505 -8.3505 -2.4436 -2.4436 6.2534 6.2534 6.8437 6.8437 7.7943 7.7943 7.9943 7.9943 9.2671 9.2671 9.3368 9.3368 9.4427 9.4427 k = 0.0426-0.0246 0.0347 ( 9325 PWs) bands (ev): -69.5184 -69.5184 -39.6036 -39.6036 -39.5977 -39.5977 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9080 -10.9080 -10.9080 -10.9080 -8.3701 -8.3701 -8.3506 -8.3506 -8.3504 -8.3504 -2.4369 -2.4369 6.1749 6.1749 6.8174 6.8174 7.7212 7.7212 8.0627 8.0627 9.2693 9.2693 9.4010 9.4010 9.5306 9.5306 k = 0.0532-0.0307 0.0434 ( 9321 PWs) bands (ev): -69.5184 -69.5184 -39.6036 -39.6036 -39.5977 -39.5977 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9079 -10.9079 -10.9079 -10.9079 -8.3699 -8.3699 -8.3505 -8.3505 -8.3503 -8.3503 -2.4282 -2.4282 6.0864 6.0864 6.7787 6.7787 7.6372 7.6372 8.1462 8.1462 9.2697 9.2697 9.4795 9.4795 9.6358 9.6358 k = 0.0638-0.0369 0.0521 ( 9309 PWs) bands (ev): -69.5184 -69.5184 -39.6036 -39.6036 -39.5977 -39.5977 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9079 -10.9079 -10.9078 -10.9078 -8.3697 -8.3697 -8.3505 -8.3505 -8.3502 -8.3502 -2.4177 -2.4177 5.9916 5.9916 6.7287 6.7287 7.5459 7.5459 8.2412 8.2412 9.2693 9.2693 9.5703 9.5703 9.7540 9.7540 k = 0.0745-0.0430 0.0608 ( 9309 PWs) bands (ev): -69.5184 -69.5184 -39.6035 -39.6035 -39.5978 -39.5978 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9078 -10.9078 -10.9077 -10.9077 -8.3694 -8.3694 -8.3504 -8.3504 -8.3500 -8.3500 -2.4053 -2.4053 5.8927 5.8927 6.6692 6.6692 7.4499 7.4499 8.3439 8.3439 9.2683 9.2683 9.6713 9.6713 9.8821 9.8821 k = 0.0851-0.0491 0.0695 ( 9313 PWs) bands (ev): -69.5184 -69.5184 -39.6035 -39.6035 -39.5978 -39.5978 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9077 -10.9077 -10.9076 -10.9076 -8.3692 -8.3692 -8.3504 -8.3504 -8.3499 -8.3499 -2.3911 -2.3911 5.7916 5.7916 6.6023 6.6023 7.3512 7.3512 8.4499 8.4499 9.2668 9.2668 9.7805 9.7805 10.0178 10.0178 k = 0.0957-0.0553 0.0782 ( 9325 PWs) bands (ev): -69.5184 -69.5184 -39.6035 -39.6035 -39.5978 -39.5978 -36.4722 -36.4722 -36.1841 -36.1841 -36.1841 -36.1841 -10.9076 -10.9076 -10.9074 -10.9074 -8.3688 -8.3688 -8.3504 -8.3504 -8.3497 -8.3497 -2.3750 -2.3750 5.6894 5.6894 6.5299 6.5299 7.2510 7.2510 8.5538 8.5538 9.2650 9.2650 9.8953 9.8953 9.9991 9.9991 k = 0.1064-0.0614 0.0869 ( 9325 PWs) bands (ev): -69.5184 -69.5184 -39.6034 -39.6034 -39.5979 -39.5979 -36.4722 -36.4722 -36.1841 -36.1841 -36.1841 -36.1841 -10.9075 -10.9075 -10.9073 -10.9073 -8.3685 -8.3685 -8.3503 -8.3503 -8.3495 -8.3495 -2.3572 -2.3572 5.5870 5.5870 6.4535 6.4535 7.1505 7.1505 8.6475 8.6475 9.2630 9.2630 9.8656 9.8656 10.0203 10.0203 k = 0.1170-0.0676 0.0955 ( 9321 PWs) bands (ev): -69.5184 -69.5184 -39.6034 -39.6034 -39.5979 -39.5979 -36.4722 -36.4722 -36.1841 -36.1841 -36.1841 -36.1841 -10.9073 -10.9073 -10.9071 -10.9071 -8.3681 -8.3681 -8.3502 -8.3502 -8.3492 -8.3492 -2.3376 -2.3376 5.4850 5.4850 6.3744 6.3744 7.0503 7.0503 8.7185 8.7185 9.2607 9.2607 9.7622 9.7622 10.1449 10.1449 k = 0.1277-0.0737 0.1042 ( 9321 PWs) bands (ev): -69.5184 -69.5184 -39.6033 -39.6033 -39.5980 -39.5980 -36.4722 -36.4722 -36.1841 -36.1841 -36.1841 -36.1841 -10.9072 -10.9072 -10.9070 -10.9070 -8.3677 -8.3677 -8.3502 -8.3502 -8.3490 -8.3490 -2.3163 -2.3163 5.3840 5.3840 6.2936 6.2936 6.9510 6.9510 8.7495 8.7495 9.2582 9.2582 9.7014 9.7014 10.2729 10.2729 k = 0.1383-0.0798 0.1129 ( 9289 PWs) bands (ev): -69.5184 -69.5184 -39.6033 -39.6033 -39.5980 -39.5980 -36.4722 -36.4722 -36.1841 -36.1841 -36.1841 -36.1841 -10.9070 -10.9070 -10.9068 -10.9068 -8.3673 -8.3673 -8.3501 -8.3501 -8.3487 -8.3487 -2.2933 -2.2933 5.2842 5.2842 6.2120 6.2120 6.8529 6.8529 8.7263 8.7263 9.2555 9.2555 9.6981 9.6981 10.4023 10.4023 k = 0.1489-0.0860 0.1216 ( 9297 PWs) bands (ev): -69.5184 -69.5184 -39.6032 -39.6032 -39.5981 -39.5981 -36.4722 -36.4722 -36.1841 -36.1841 -36.1841 -36.1841 -10.9069 -10.9069 -10.9066 -10.9066 -8.3668 -8.3668 -8.3501 -8.3501 -8.3483 -8.3483 -2.2687 -2.2687 5.1860 5.1860 6.1301 6.1301 6.7565 6.7565 8.6507 8.6507 9.2527 9.2527 9.7503 9.7503 10.5321 10.5321 k = 0.1596-0.0921 0.1303 ( 9293 PWs) bands (ev): -69.5184 -69.5184 -39.6032 -39.6032 -39.5981 -39.5981 -36.4722 -36.4722 -36.1841 -36.1841 -36.1841 -36.1841 -10.9067 -10.9067 -10.9064 -10.9064 -8.3663 -8.3663 -8.3500 -8.3500 -8.3480 -8.3480 -2.2426 -2.2426 5.0895 5.0895 6.0486 6.0486 6.6619 6.6619 8.5383 8.5383 9.2497 9.2497 9.8423 9.8423 10.6614 10.6614 k = 0.1702-0.0983 0.1390 ( 9309 PWs) bands (ev): -69.5184 -69.5184 -39.6031 -39.6031 -39.5982 -39.5982 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9066 -10.9066 -10.9062 -10.9062 -8.3659 -8.3659 -8.3500 -8.3500 -8.3477 -8.3477 -2.2149 -2.2149 4.9950 4.9950 5.9679 5.9679 6.5694 6.5694 8.4041 8.4041 9.2466 9.2466 9.9584 9.9584 10.7894 10.7894 k = 0.1809-0.1044 0.1477 ( 9289 PWs) bands (ev): -69.5184 -69.5184 -39.6031 -39.6031 -39.5982 -39.5982 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9064 -10.9064 -10.9060 -10.9060 -8.3654 -8.3654 -8.3499 -8.3499 -8.3473 -8.3473 -2.1858 -2.1858 4.9026 4.9026 5.8882 5.8882 6.4790 6.4790 8.2583 8.2583 9.2434 9.2434 10.0883 10.0883 10.9161 10.9161 k = 0.1915-0.1106 0.1564 ( 9289 PWs) bands (ev): -69.5184 -69.5184 -39.6030 -39.6030 -39.5983 -39.5983 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9062 -10.9062 -10.9058 -10.9058 -8.3649 -8.3649 -8.3498 -8.3498 -8.3469 -8.3469 -2.1554 -2.1554 4.8123 4.8123 5.8100 5.8100 6.3911 6.3911 8.1065 8.1065 9.2402 9.2402 10.2256 10.2256 11.0419 11.0419 k = 0.2021-0.1167 0.1650 ( 9289 PWs) bands (ev): -69.5184 -69.5184 -39.6029 -39.6029 -39.5983 -39.5983 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9060 -10.9060 -10.9056 -10.9056 -8.3644 -8.3644 -8.3498 -8.3498 -8.3464 -8.3464 -2.1237 -2.1237 4.7243 4.7243 5.7334 5.7334 6.3055 6.3055 7.9522 7.9522 9.2368 9.2368 10.3661 10.3661 11.1678 11.1678 k = 0.2128-0.1228 0.1737 ( 9281 PWs) bands (ev): -69.5184 -69.5184 -39.6029 -39.6029 -39.5984 -39.5984 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9058 -10.9058 -10.9053 -10.9053 -8.3639 -8.3639 -8.3498 -8.3498 -8.3460 -8.3460 -2.0908 -2.0908 4.6387 4.6387 5.6587 5.6587 6.2225 6.2225 7.7975 7.7975 9.2335 9.2335 10.5069 10.5069 11.2953 11.2953 k = 0.2234-0.1290 0.1824 ( 9281 PWs) bands (ev): -69.5184 -69.5184 -39.6028 -39.6028 -39.5985 -39.5985 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9056 -10.9056 -10.9051 -10.9051 -8.3634 -8.3634 -8.3497 -8.3497 -8.3455 -8.3455 -2.0569 -2.0569 4.5554 4.5554 5.5859 5.5859 6.1421 6.1421 7.6436 7.6436 9.2301 9.2301 10.6459 10.6459 11.4261 11.4261 k = 0.2340-0.1351 0.1911 ( 9269 PWs) bands (ev): -69.5184 -69.5184 -39.6027 -39.6027 -39.5985 -39.5985 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9055 -10.9055 -10.9049 -10.9049 -8.3629 -8.3629 -8.3497 -8.3497 -8.3450 -8.3450 -2.0219 -2.0219 4.4747 4.4747 5.5154 5.5154 6.0644 6.0644 7.4915 7.4915 9.2267 9.2267 10.7814 10.7814 11.5616 11.5616 k = 0.2447-0.1413 0.1998 ( 9285 PWs) bands (ev): -69.5184 -69.5184 -39.6027 -39.6027 -39.5986 -39.5986 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9053 -10.9053 -10.9047 -10.9047 -8.3625 -8.3625 -8.3497 -8.3497 -8.3446 -8.3446 -1.9861 -1.9861 4.3964 4.3964 5.4471 5.4471 5.9895 5.9895 7.3418 7.3418 9.2233 9.2233 10.9124 10.9124 11.7032 11.7032 k = 0.2553-0.1474 0.2085 ( 9261 PWs) bands (ev): -69.5184 -69.5184 -39.6026 -39.6026 -39.5986 -39.5986 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9051 -10.9051 -10.9044 -10.9044 -8.3620 -8.3620 -8.3496 -8.3496 -8.3440 -8.3440 -1.9495 -1.9495 4.3207 4.3207 5.3813 5.3813 5.9173 5.9173 7.1953 7.1953 9.2200 9.2200 11.0383 11.0383 11.8515 11.8515 k = 0.2660-0.1536 0.2172 ( 9261 PWs) bands (ev): -69.5184 -69.5184 -39.6025 -39.6025 -39.5987 -39.5987 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9049 -10.9049 -10.9042 -10.9042 -8.3615 -8.3615 -8.3496 -8.3496 -8.3435 -8.3435 -1.9124 -1.9124 4.2475 4.2475 5.3179 5.3179 5.8479 5.8479 7.0521 7.0521 9.2166 9.2166 11.1592 11.1592 11.9941 11.9941 k = 0.2766-0.1597 0.2258 ( 9269 PWs) bands (ev): -69.5184 -69.5184 -39.6025 -39.6025 -39.5988 -39.5988 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9047 -10.9047 -10.9040 -10.9040 -8.3611 -8.3611 -8.3496 -8.3496 -8.3430 -8.3430 -1.8747 -1.8747 4.1769 4.1769 5.2571 5.2571 5.7814 5.7814 6.9128 6.9128 9.2134 9.2134 11.2754 11.2754 12.0765 12.0765 k = 0.2872-0.1658 0.2345 ( 9277 PWs) bands (ev): -69.5184 -69.5184 -39.6024 -39.6024 -39.5988 -39.5988 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9045 -10.9045 -10.9038 -10.9038 -8.3607 -8.3607 -8.3496 -8.3496 -8.3424 -8.3424 -1.8368 -1.8368 4.1090 4.1090 5.1990 5.1990 5.7179 5.7179 6.7777 6.7777 9.2102 9.2102 11.3878 11.3878 12.1609 12.1609 k = 0.2979-0.1720 0.2432 ( 9277 PWs) bands (ev): -69.5184 -69.5184 -39.6023 -39.6023 -39.5989 -39.5989 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9043 -10.9043 -10.9036 -10.9036 -8.3603 -8.3603 -8.3496 -8.3496 -8.3419 -8.3419 -1.7986 -1.7986 4.0438 4.0438 5.1436 5.1436 5.6572 5.6572 6.6470 6.6470 9.2070 9.2070 11.4971 11.4971 12.2477 12.2477 k = 0.3085-0.1781 0.2519 ( 9305 PWs) bands (ev): -69.5184 -69.5184 -39.6023 -39.6023 -39.5990 -39.5990 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9041 -10.9041 -10.9034 -10.9034 -8.3599 -8.3599 -8.3496 -8.3496 -8.3414 -8.3414 -1.7606 -1.7606 3.9812 3.9812 5.0910 5.0910 5.5995 5.5995 6.5211 6.5211 9.2040 9.2040 11.6040 11.6040 12.3370 12.3370 k = 0.3191-0.1843 0.2606 ( 9305 PWs) bands (ev): -69.5184 -69.5184 -39.6022 -39.6022 -39.5990 -39.5990 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9039 -10.9039 -10.9032 -10.9032 -8.3595 -8.3595 -8.3496 -8.3496 -8.3408 -8.3408 -1.7227 -1.7227 3.9214 3.9214 5.0412 5.0412 5.5448 5.5448 6.4001 6.4001 9.2011 9.2011 11.7091 11.7091 12.4287 12.4287 k = 0.3298-0.1904 0.2693 ( 9285 PWs) bands (ev): -69.5184 -69.5184 -39.6022 -39.6022 -39.5991 -39.5991 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9038 -10.9038 -10.9030 -10.9030 -8.3592 -8.3592 -8.3496 -8.3496 -8.3403 -8.3403 -1.6852 -1.6852 3.8644 3.8644 4.9943 4.9943 5.4932 5.4932 6.2844 6.2844 9.1983 9.1983 11.8131 11.8131 12.5230 12.5230 k = 0.3404-0.1965 0.2780 ( 9297 PWs) bands (ev): -69.5184 -69.5184 -39.6021 -39.6021 -39.5991 -39.5991 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9036 -10.9036 -10.9028 -10.9028 -8.3589 -8.3589 -8.3496 -8.3496 -8.3398 -8.3398 -1.6484 -1.6484 3.8102 3.8102 4.9503 4.9503 5.4445 5.4445 6.1741 6.1741 9.1956 9.1956 11.9164 11.9164 12.6198 12.6198 k = 0.3511-0.2027 0.2866 ( 9296 PWs) bands (ev): -69.5184 -69.5184 -39.6020 -39.6020 -39.5992 -39.5992 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9034 -10.9034 -10.9027 -10.9027 -8.3586 -8.3586 -8.3496 -8.3496 -8.3393 -8.3393 -1.6124 -1.6124 3.7589 3.7589 4.9093 4.9093 5.3990 5.3990 6.0695 6.0695 9.1930 9.1930 12.0191 12.0191 12.7192 12.7192 k = 0.3617-0.2088 0.2953 ( 9304 PWs) bands (ev): -69.5184 -69.5184 -39.6020 -39.6020 -39.5993 -39.5993 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9033 -10.9033 -10.9025 -10.9025 -8.3583 -8.3583 -8.3497 -8.3497 -8.3388 -8.3388 -1.5774 -1.5774 3.7105 3.7105 4.8712 4.8712 5.3564 5.3564 5.9709 5.9709 9.1906 9.1906 12.1215 12.1215 12.8212 12.8212 k = 0.3723-0.2150 0.3040 ( 9308 PWs) bands (ev): -69.5184 -69.5184 -39.6019 -39.6019 -39.5993 -39.5993 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9031 -10.9031 -10.9024 -10.9024 -8.3580 -8.3580 -8.3497 -8.3497 -8.3383 -8.3383 -1.5437 -1.5437 3.6651 3.6651 4.8361 4.8361 5.3170 5.3170 5.8784 5.8784 9.1883 9.1883 12.2236 12.2236 12.9257 12.9257 k = 0.3830-0.2211 0.3127 ( 9288 PWs) bands (ev): -69.5184 -69.5184 -39.6019 -39.6019 -39.5993 -39.5993 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9030 -10.9030 -10.9022 -10.9022 -8.3578 -8.3578 -8.3497 -8.3497 -8.3379 -8.3379 -1.5116 -1.5116 3.6229 3.6229 4.8039 4.8039 5.2807 5.2807 5.7924 5.7924 9.1862 9.1862 12.3252 12.3252 13.0328 13.0328 k = 0.3936-0.2273 0.3214 ( 9296 PWs) bands (ev): -69.5184 -69.5184 -39.6018 -39.6018 -39.5994 -39.5994 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9029 -10.9029 -10.9021 -10.9021 -8.3576 -8.3576 -8.3497 -8.3497 -8.3375 -8.3375 -1.4812 -1.4812 3.5838 3.5838 4.7748 4.7748 5.2475 5.2475 5.7128 5.7128 9.1842 9.1842 12.4261 12.4261 13.1423 13.1423 k = 0.4043-0.2334 0.3301 ( 9296 PWs) bands (ev): -69.5184 -69.5184 -39.6018 -39.6018 -39.5994 -39.5994 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9028 -10.9028 -10.9020 -10.9020 -8.3574 -8.3574 -8.3498 -8.3498 -8.3371 -8.3371 -1.4528 -1.4528 3.5480 3.5480 4.7486 4.7486 5.2174 5.2174 5.6401 5.6401 9.1825 9.1825 12.5259 12.5259 13.2543 13.2543 k = 0.4149-0.2395 0.3388 ( 9292 PWs) bands (ev): -69.5184 -69.5184 -39.6018 -39.6018 -39.5995 -39.5995 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9027 -10.9027 -10.9019 -10.9019 -8.3572 -8.3572 -8.3498 -8.3498 -8.3367 -8.3367 -1.4266 -1.4266 3.5156 3.5156 4.7254 4.7254 5.1905 5.1905 5.5744 5.5744 9.1809 9.1809 12.6240 12.6240 13.3685 13.3685 k = 0.4255-0.2457 0.3474 ( 9292 PWs) bands (ev): -69.5184 -69.5184 -39.6017 -39.6017 -39.5995 -39.5995 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9026 -10.9026 -10.9018 -10.9018 -8.3570 -8.3570 -8.3498 -8.3498 -8.3364 -8.3364 -1.4029 -1.4029 3.4866 3.4866 4.7051 4.7051 5.1667 5.1667 5.5158 5.5158 9.1794 9.1794 12.7195 12.7195 13.4851 13.4851 k = 0.4362-0.2518 0.3561 ( 9276 PWs) bands (ev): -69.5184 -69.5184 -39.6017 -39.6017 -39.5995 -39.5995 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9025 -10.9025 -10.9017 -10.9017 -8.3569 -8.3569 -8.3498 -8.3498 -8.3361 -8.3361 -1.3819 -1.3819 3.4613 3.4613 4.6877 4.6877 5.1461 5.1461 5.4646 5.4646 9.1782 9.1782 12.8111 12.8111 13.6037 13.6037 k = 0.4468-0.2580 0.3648 ( 9284 PWs) bands (ev): -69.5184 -69.5184 -39.6017 -39.6017 -39.5995 -39.5995 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9024 -10.9024 -10.9016 -10.9016 -8.3568 -8.3568 -8.3498 -8.3498 -8.3359 -8.3359 -1.3637 -1.3637 3.4396 3.4396 4.6731 4.6731 5.1286 5.1286 5.4209 5.4209 9.1771 9.1771 12.8971 12.8971 13.7242 13.7242 k = 0.4574-0.2641 0.3735 ( 9296 PWs) bands (ev): -69.5184 -69.5184 -39.6017 -39.6017 -39.5996 -39.5996 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9024 -10.9024 -10.9015 -10.9015 -8.3567 -8.3567 -8.3499 -8.3499 -8.3357 -8.3357 -1.3486 -1.3486 3.4218 3.4218 4.6612 4.6612 5.1143 5.1143 5.3849 5.3849 9.1762 9.1762 12.9750 12.9750 13.8462 13.8462 k = 0.4681-0.2702 0.3822 ( 9312 PWs) bands (ev): -69.5184 -69.5184 -39.6017 -39.6017 -39.5996 -39.5996 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9023 -10.9023 -10.9015 -10.9015 -8.3566 -8.3566 -8.3499 -8.3499 -8.3355 -8.3355 -1.3367 -1.3367 3.4078 3.4078 4.6521 4.6521 5.1031 5.1031 5.3568 5.3568 9.1756 9.1756 13.0418 13.0418 13.9690 13.9690 k = 0.4787-0.2764 0.3909 ( 9296 PWs) bands (ev): -69.5184 -69.5184 -39.6016 -39.6016 -39.5996 -39.5996 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9023 -10.9023 -10.9015 -10.9015 -8.3565 -8.3565 -8.3499 -8.3499 -8.3354 -8.3354 -1.3280 -1.3280 3.3977 3.3977 4.6456 4.6456 5.0952 5.0952 5.3366 5.3366 9.1751 9.1751 13.0939 13.0939 14.0909 14.0909 k = 0.4894-0.2825 0.3996 ( 9280 PWs) bands (ev): -69.5184 -69.5184 -39.6016 -39.6016 -39.5996 -39.5996 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9023 -10.9023 -10.9014 -10.9014 -8.3565 -8.3565 -8.3499 -8.3499 -8.3353 -8.3353 -1.3228 -1.3228 3.3917 3.3917 4.6418 4.6418 5.0904 5.0904 5.3244 5.3244 9.1748 9.1748 13.1272 13.1272 14.2056 14.2056 k = 0.5000-0.2887 0.4082 ( 9272 PWs) bands (ev): -69.5184 -69.5184 -39.6016 -39.6016 -39.5996 -39.5996 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9022 -10.9022 -10.9014 -10.9014 -8.3565 -8.3565 -8.3499 -8.3499 -8.3353 -8.3353 -1.3211 -1.3211 3.3897 3.3897 4.6405 4.6405 5.0888 5.0888 5.3203 5.3203 9.1747 9.1747 13.1388 13.1388 14.2715 14.2716 k = 0.5000-0.2887 0.4082 ( 9272 PWs) bands (ev): -69.5184 -69.5184 -39.6016 -39.6016 -39.5996 -39.5996 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9022 -10.9022 -10.9014 -10.9014 -8.3565 -8.3565 -8.3499 -8.3499 -8.3353 -8.3353 -1.3211 -1.3211 3.3897 3.3897 4.6405 4.6405 5.0888 5.0888 5.3203 5.3203 9.1747 9.1747 13.1388 13.1388 14.2715 14.2715 k = 0.5000-0.2766 0.4168 ( 9280 PWs) bands (ev): -69.5184 -69.5184 -39.6016 -39.6016 -39.5996 -39.5996 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9022 -10.9022 -10.9014 -10.9014 -8.3565 -8.3565 -8.3499 -8.3499 -8.3353 -8.3353 -1.3209 -1.3209 3.3903 3.3903 4.6311 4.6311 5.0616 5.0616 5.3592 5.3592 9.1789 9.1789 13.1272 13.1272 14.2460 14.2460 k = 0.5000-0.2646 0.4253 ( 9292 PWs) bands (ev): -69.5184 -69.5184 -39.6016 -39.6016 -39.5996 -39.5996 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9022 -10.9022 -10.9014 -10.9014 -8.3565 -8.3565 -8.3499 -8.3499 -8.3354 -8.3354 -1.3203 -1.3203 3.3922 3.3922 4.6032 4.6032 5.0094 5.0094 5.4461 5.4461 9.1914 9.1914 13.0913 13.0913 14.1810 14.1810 k = 0.5000-0.2526 0.4338 ( 9304 PWs) bands (ev): -69.5184 -69.5184 -39.6016 -39.6016 -39.5996 -39.5996 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9022 -10.9022 -10.9014 -10.9014 -8.3564 -8.3564 -8.3498 -8.3498 -8.3355 -8.3355 -1.3193 -1.3193 3.3953 3.3953 4.5587 4.5587 4.9582 4.9582 5.5532 5.5532 9.2122 9.2122 13.0283 13.0283 14.0994 14.0994 k = 0.5000-0.2406 0.4423 ( 9292 PWs) bands (ev): -69.5184 -69.5184 -39.6016 -39.6016 -39.5996 -39.5996 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9022 -10.9022 -10.9014 -10.9014 -8.3563 -8.3563 -8.3497 -8.3497 -8.3356 -8.3356 -1.3180 -1.3180 3.3996 3.3996 4.5012 4.5012 4.9137 4.9137 5.6715 5.6715 9.2412 9.2412 12.9355 12.9355 14.0209 14.0209 k = 0.5000-0.2285 0.4508 ( 9282 PWs) bands (ev): -69.5184 -69.5184 -39.6016 -39.6016 -39.5997 -39.5997 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9022 -10.9022 -10.9015 -10.9015 -8.3562 -8.3562 -8.3497 -8.3497 -8.3357 -8.3357 -1.3163 -1.3163 3.4049 3.4049 4.4354 4.4354 4.8748 4.8748 5.7976 5.7976 9.2781 9.2781 12.8129 12.8129 13.9547 13.9547 k = 0.5000-0.2165 0.4593 ( 9264 PWs) bands (ev): -69.5184 -69.5184 -39.6015 -39.6015 -39.5997 -39.5997 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9022 -10.9022 -10.9014 -10.9014 -8.3561 -8.3561 -8.3496 -8.3496 -8.3359 -8.3359 -1.3144 -1.3144 3.4111 3.4111 4.3657 4.3657 4.8392 4.8392 5.9300 5.9300 9.3227 9.3227 12.6637 12.6637 13.8811 13.8811 k = 0.5000-0.2045 0.4678 ( 9264 PWs) bands (ev): -69.5184 -69.5184 -39.6015 -39.6015 -39.5997 -39.5997 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9022 -10.9022 -10.9015 -10.9015 -8.3560 -8.3560 -8.3494 -8.3494 -8.3361 -8.3361 -1.3121 -1.3121 3.4179 3.4179 4.2954 4.2954 4.8049 4.8049 6.0677 6.0677 9.3747 9.3747 12.4933 12.4933 13.7454 13.7454 k = 0.5000-0.1925 0.4763 ( 9292 PWs) bands (ev): -69.5184 -69.5184 -39.6015 -39.6015 -39.5997 -39.5997 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9022 -10.9022 -10.9015 -10.9015 -8.3559 -8.3559 -8.3493 -8.3493 -8.3364 -8.3364 -1.3096 -1.3096 3.4251 3.4251 4.2268 4.2268 4.7707 4.7707 6.2102 6.2102 9.4339 9.4339 12.3073 12.3073 13.5934 13.5934 k = 0.5000-0.1804 0.4848 ( 9268 PWs) bands (ev): -69.5184 -69.5184 -39.6014 -39.6014 -39.5998 -39.5998 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9021 -10.9021 -10.9015 -10.9015 -8.3558 -8.3558 -8.3491 -8.3491 -8.3366 -8.3366 -1.3068 -1.3068 3.4322 3.4322 4.1617 4.1617 4.7360 4.7360 6.3572 6.3572 9.5000 9.5000 12.1105 12.1105 13.4364 13.4364 k = 0.5000-0.1684 0.4933 ( 9270 PWs) bands (ev): -69.5184 -69.5184 -39.6014 -39.6014 -39.5998 -39.5998 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9021 -10.9021 -10.9015 -10.9015 -8.3556 -8.3556 -8.3489 -8.3489 -8.3369 -8.3369 -1.3039 -1.3039 3.4389 3.4389 4.1014 4.1014 4.7004 4.7004 6.5082 6.5082 9.5727 9.5727 11.9064 11.9064 13.2768 13.2768 k = 0.5000-0.1564 0.5018 ( 9276 PWs) bands (ev): -69.5184 -69.5184 -39.6014 -39.6014 -39.5998 -39.5998 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9021 -10.9021 -10.9015 -10.9015 -8.3555 -8.3555 -8.3487 -8.3487 -8.3373 -8.3373 -1.3009 -1.3009 3.4444 3.4444 4.0470 4.0470 4.6640 4.6640 6.6632 6.6632 9.6516 9.6516 11.6976 11.6976 13.1159 13.1159 k = 0.5000-0.1443 0.5103 ( 9280 PWs) bands (ev): -69.5184 -69.5184 -39.6013 -39.6013 -39.5999 -39.5999 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9021 -10.9021 -10.9015 -10.9015 -8.3554 -8.3554 -8.3485 -8.3485 -8.3376 -8.3376 -1.2978 -1.2978 3.4482 3.4482 3.9997 3.9997 4.6268 4.6268 6.8220 6.8220 9.7364 9.7364 11.4858 11.4858 12.9545 12.9545 k = 0.5000-0.1323 0.5188 ( 9282 PWs) bands (ev): -69.5184 -69.5184 -39.6013 -39.6013 -39.5999 -39.5999 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9020 -10.9020 -10.9015 -10.9015 -8.3552 -8.3552 -8.3482 -8.3482 -8.3380 -8.3380 -1.2947 -1.2947 3.4495 3.4495 3.9603 3.9603 4.5891 4.5891 6.9844 6.9844 9.8268 9.8268 11.2726 11.2726 12.7933 12.7933 k = 0.5000-0.1203 0.5273 ( 9282 PWs) bands (ev): -69.5184 -69.5184 -39.6012 -39.6012 -39.6000 -39.6000 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9020 -10.9020 -10.9015 -10.9015 -8.3551 -8.3551 -8.3479 -8.3479 -8.3384 -8.3384 -1.2917 -1.2917 3.4477 3.4477 3.9295 3.9295 4.5511 4.5511 7.1503 7.1503 9.9225 9.9225 11.0587 11.0587 12.6327 12.6327 k = 0.5000-0.1083 0.5358 ( 9286 PWs) bands (ev): -69.5184 -69.5184 -39.6012 -39.6012 -39.6001 -39.6001 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9020 -10.9020 -10.9015 -10.9015 -8.3550 -8.3550 -8.3476 -8.3476 -8.3388 -8.3388 -1.2887 -1.2887 3.4426 3.4426 3.9076 3.9076 4.5131 4.5131 7.3196 7.3196 10.0232 10.0232 10.8451 10.8451 12.4731 12.4731 k = 0.5000-0.0962 0.5443 ( 9296 PWs) bands (ev): -69.5184 -69.5184 -39.6011 -39.6011 -39.6001 -39.6001 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9020 -10.9020 -10.9015 -10.9015 -8.3549 -8.3549 -8.3472 -8.3472 -8.3392 -8.3392 -1.2859 -1.2859 3.4343 3.4343 3.8945 3.8945 4.4756 4.4756 7.4922 7.4922 10.1281 10.1281 10.6327 10.6327 12.3150 12.3150 k = 0.5000-0.0842 0.5528 ( 9296 PWs) bands (ev): -69.5184 -69.5184 -39.6011 -39.6011 -39.6002 -39.6002 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9019 -10.9019 -10.9016 -10.9016 -8.3548 -8.3548 -8.3468 -8.3468 -8.3397 -8.3397 -1.2833 -1.2833 3.4235 3.4235 3.8891 3.8891 4.4391 4.4391 7.6679 7.6679 10.2345 10.2345 10.4245 10.4245 12.1584 12.1584 k = 0.5000-0.0722 0.5613 ( 9306 PWs) bands (ev): -69.5184 -69.5184 -39.6010 -39.6010 -39.6002 -39.6002 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9019 -10.9019 -10.9016 -10.9016 -8.3547 -8.3547 -8.3465 -8.3465 -8.3401 -8.3401 -1.2809 -1.2809 3.4113 3.4113 3.8900 3.8900 4.4041 4.4041 7.8468 7.8468 10.1995 10.1995 10.3633 10.3633 12.0037 12.0037 k = 0.5000-0.0601 0.5698 ( 9302 PWs) bands (ev): -69.5184 -69.5184 -39.6009 -39.6009 -39.6003 -39.6003 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9019 -10.9019 -10.9016 -10.9016 -8.3547 -8.3547 -8.3461 -8.3461 -8.3406 -8.3406 -1.2788 -1.2788 3.3989 3.3989 3.8958 3.8958 4.3713 4.3713 8.0288 8.0288 9.9953 9.9953 10.4771 10.4771 11.8511 11.8511 k = 0.5000-0.0481 0.5784 ( 9302 PWs) bands (ev): -69.5184 -69.5184 -39.6009 -39.6009 -39.6004 -39.6004 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9019 -10.9019 -10.9016 -10.9016 -8.3546 -8.3546 -8.3456 -8.3456 -8.3410 -8.3410 -1.2771 -1.2771 3.3873 3.3873 3.9045 3.9045 4.3417 4.3417 8.2137 8.2137 9.7888 9.7888 10.5990 10.5990 11.7007 11.7007 k = 0.5000-0.0361 0.5869 ( 9298 PWs) bands (ev): -69.5184 -69.5184 -39.6008 -39.6008 -39.6004 -39.6004 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9019 -10.9019 -10.9016 -10.9016 -8.3546 -8.3546 -8.3453 -8.3453 -8.3414 -8.3414 -1.2757 -1.2757 3.3774 3.3774 3.9143 3.9143 4.3163 4.3163 8.4015 8.4015 9.5838 9.5838 10.7251 10.7251 11.5528 11.5528 k = 0.5000-0.0241 0.5954 ( 9306 PWs) bands (ev): -69.5184 -69.5184 -39.6008 -39.6008 -39.6005 -39.6005 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9018 -10.9018 -10.9016 -10.9016 -8.3546 -8.3546 -8.3449 -8.3449 -8.3418 -8.3418 -1.2746 -1.2746 3.3699 3.3699 3.9233 3.9233 4.2966 4.2966 8.5920 8.5920 9.3808 9.3808 10.8550 10.8550 11.4074 11.4074 k = 0.5000-0.0120 0.6039 ( 9310 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9018 -10.9018 -10.9016 -10.9016 -8.3545 -8.3545 -8.3446 -8.3446 -8.3421 -8.3421 -1.2740 -1.2740 3.3652 3.3652 3.9296 3.9296 4.2839 4.2839 8.7852 8.7852 9.1801 9.1801 10.9884 10.9884 11.2649 11.2649 k = 0.5000-0.0000 0.6124 ( 9308 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9018 -10.9018 -10.9016 -10.9016 -8.3545 -8.3545 -8.3445 -8.3445 -8.3422 -8.3422 -1.2738 -1.2738 3.3636 3.3636 3.9319 3.9319 4.2795 4.2795 8.9701 8.9701 8.9927 8.9927 11.1204 11.1204 11.1298 11.1298 k = 0.5000-0.0000 0.6124 ( 9308 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9018 -10.9018 -10.9016 -10.9016 -8.3545 -8.3545 -8.3445 -8.3445 -8.3422 -8.3422 -1.2738 -1.2738 3.3636 3.3636 3.9319 3.9319 4.2795 4.2795 8.9701 8.9701 8.9927 8.9927 11.1204 11.1204 11.1298 11.1298 k = 0.4926 0.0127 0.6124 ( 9308 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9019 -10.9019 -10.9016 -10.9016 -8.3545 -8.3545 -8.3446 -8.3446 -8.3421 -8.3421 -1.2742 -1.2742 3.3608 3.3608 3.9325 3.9325 4.2861 4.2861 8.8400 8.8400 9.1223 9.1223 11.0318 11.0318 11.2235 11.2235 k = 0.4853 0.0255 0.6124 ( 9305 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6005 -39.6005 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9020 -10.9020 -10.9015 -10.9015 -8.3546 -8.3546 -8.3447 -8.3447 -8.3420 -8.3420 -1.2754 -1.2754 3.3530 3.3530 3.9324 3.9324 4.3072 4.3072 8.6961 8.6961 9.2651 9.2651 10.9475 10.9475 11.3229 11.3229 k = 0.4779 0.0382 0.6124 ( 9300 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6005 -39.6005 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9021 -10.9021 -10.9014 -10.9014 -8.3546 -8.3546 -8.3450 -8.3450 -8.3417 -8.3417 -1.2772 -1.2772 3.3413 3.3413 3.9294 3.9294 4.3433 4.3433 8.5498 8.5498 9.4104 9.4104 10.8714 10.8714 11.4235 11.4235 k = 0.4706 0.0509 0.6124 ( 9300 PWs) bands (ev): -69.5184 -69.5184 -39.6008 -39.6008 -39.6004 -39.6004 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9022 -10.9022 -10.9013 -10.9013 -8.3546 -8.3546 -8.3452 -8.3452 -8.3415 -8.3415 -1.2795 -1.2795 3.3269 3.3269 3.9231 3.9231 4.3932 4.3932 8.4021 8.4021 9.5580 9.5580 10.8032 10.8032 11.5248 11.5248 k = 0.4632 0.0637 0.6124 ( 9290 PWs) bands (ev): -69.5184 -69.5184 -39.6008 -39.6008 -39.6004 -39.6004 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9022 -10.9022 -10.9013 -10.9013 -8.3547 -8.3547 -8.3455 -8.3455 -8.3412 -8.3412 -1.2822 -1.2822 3.3108 3.3108 3.9142 3.9142 4.4549 4.4549 8.2539 8.2539 9.7074 9.7074 10.7426 10.7426 11.6267 11.6267 k = 0.4559 0.0764 0.6124 ( 9284 PWs) bands (ev): -69.5184 -69.5184 -39.6008 -39.6008 -39.6004 -39.6004 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9023 -10.9023 -10.9012 -10.9012 -8.3547 -8.3547 -8.3457 -8.3457 -8.3410 -8.3410 -1.2851 -1.2851 3.2941 3.2941 3.9036 3.9036 4.5259 4.5259 8.1062 8.1062 9.8582 9.8582 10.6896 10.6896 11.7288 11.7288 k = 0.4485 0.0891 0.6124 ( 9287 PWs) bands (ev): -69.5184 -69.5184 -39.6009 -39.6009 -39.6003 -39.6003 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9024 -10.9024 -10.9011 -10.9011 -8.3548 -8.3548 -8.3460 -8.3460 -8.3407 -8.3407 -1.2882 -1.2882 3.2774 3.2774 3.8922 3.8922 4.6038 4.6038 7.9601 7.9601 10.0094 10.0094 10.6445 10.6445 11.8305 11.8305 k = 0.4412 0.1019 0.6124 ( 9277 PWs) bands (ev): -69.5184 -69.5184 -39.6009 -39.6009 -39.6003 -39.6003 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9025 -10.9025 -10.9011 -10.9011 -8.3549 -8.3549 -8.3462 -8.3462 -8.3405 -8.3405 -1.2913 -1.2913 3.2612 3.2612 3.8808 3.8808 4.6868 4.6868 7.8168 7.8168 10.1585 10.1585 10.6092 10.6092 11.9313 11.9313 k = 0.4338 0.1146 0.6124 ( 9287 PWs) bands (ev): -69.5184 -69.5184 -39.6009 -39.6009 -39.6003 -39.6003 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9026 -10.9026 -10.9010 -10.9010 -8.3549 -8.3549 -8.3464 -8.3464 -8.3403 -8.3403 -1.2943 -1.2943 3.2460 3.2460 3.8698 3.8698 4.7728 4.7728 7.6776 7.6776 10.2981 10.2981 10.5907 10.5907 12.0303 12.0303 k = 0.4265 0.1274 0.6124 ( 9289 PWs) bands (ev): -69.5184 -69.5184 -39.6010 -39.6010 -39.6003 -39.6003 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9027 -10.9027 -10.9010 -10.9010 -8.3550 -8.3550 -8.3466 -8.3466 -8.3401 -8.3401 -1.2972 -1.2972 3.2320 3.2320 3.8596 3.8596 4.8598 4.8598 7.5441 7.5441 10.4003 10.4003 10.6160 10.6160 12.1267 12.1267 k = 0.4191 0.1401 0.6124 ( 9283 PWs) bands (ev): -69.5184 -69.5184 -39.6010 -39.6010 -39.6002 -39.6002 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9028 -10.9028 -10.9009 -10.9009 -8.3551 -8.3551 -8.3467 -8.3467 -8.3399 -8.3399 -1.2998 -1.2998 3.2195 3.2195 3.8504 3.8504 4.9457 4.9457 7.4182 7.4182 10.4321 10.4321 10.7173 10.7173 12.2189 12.2189 k = 0.4118 0.1528 0.6124 ( 9278 PWs) bands (ev): -69.5184 -69.5184 -39.6010 -39.6010 -39.6002 -39.6002 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9028 -10.9028 -10.9009 -10.9009 -8.3551 -8.3551 -8.3469 -8.3469 -8.3397 -8.3397 -1.3022 -1.3022 3.2087 3.2087 3.8424 3.8424 5.0280 5.0280 7.3022 7.3022 10.4285 10.4285 10.8587 10.8587 12.3051 12.3051 k = 0.4044 0.1656 0.6124 ( 9273 PWs) bands (ev): -69.5184 -69.5184 -39.6010 -39.6010 -39.6002 -39.6002 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9029 -10.9029 -10.9008 -10.9008 -8.3552 -8.3552 -8.3470 -8.3470 -8.3396 -8.3396 -1.3042 -1.3042 3.1996 3.1996 3.8358 3.8358 5.1037 5.1037 7.1991 7.1991 10.4178 10.4178 11.0100 11.0100 12.3818 12.3818 k = 0.3971 0.1783 0.6124 ( 9273 PWs) bands (ev): -69.5184 -69.5184 -39.6010 -39.6010 -39.6002 -39.6002 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9029 -10.9029 -10.9008 -10.9008 -8.3552 -8.3552 -8.3471 -8.3471 -8.3395 -8.3395 -1.3058 -1.3058 3.1925 3.1925 3.8305 3.8305 5.1691 5.1691 7.1125 7.1125 10.4073 10.4073 11.1608 11.1608 12.3783 12.3783 k = 0.3897 0.1910 0.6124 ( 9269 PWs) bands (ev): -69.5184 -69.5184 -39.6010 -39.6010 -39.6002 -39.6002 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9029 -10.9029 -10.9008 -10.9008 -8.3553 -8.3553 -8.3471 -8.3471 -8.3394 -8.3394 -1.3069 -1.3069 3.1874 3.1874 3.8267 3.8267 5.2201 5.2201 7.0463 7.0463 10.3991 10.3991 11.3017 11.3017 12.2339 12.2339 k = 0.3824 0.2038 0.6124 ( 9265 PWs) bands (ev): -69.5184 -69.5184 -39.6010 -39.6010 -39.6002 -39.6002 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9029 -10.9029 -10.9008 -10.9008 -8.3553 -8.3553 -8.3472 -8.3472 -8.3394 -8.3394 -1.3077 -1.3077 3.1843 3.1843 3.8244 3.8244 5.2529 5.2529 7.0045 7.0045 10.3940 10.3940 11.4148 11.4148 12.1169 12.1169 k = 0.3750 0.2165 0.6124 ( 9268 PWs) bands (ev): -69.5184 -69.5184 -39.6010 -39.6010 -39.6002 -39.6002 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9029 -10.9029 -10.9008 -10.9008 -8.3553 -8.3553 -8.3472 -8.3472 -8.3394 -8.3394 -1.3079 -1.3079 3.1833 3.1833 3.8237 3.8237 5.2642 5.2642 6.9901 6.9901 10.3923 10.3923 11.4622 11.4622 12.0680 12.0680 k = 0.3750 0.2165 0.6124 ( 9268 PWs) bands (ev): -69.5184 -69.5184 -39.6010 -39.6010 -39.6002 -39.6002 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9029 -10.9029 -10.9008 -10.9008 -8.3553 -8.3553 -8.3472 -8.3472 -8.3394 -8.3394 -1.3079 -1.3079 3.1833 3.1833 3.8237 3.8237 5.2642 5.2642 6.9901 6.9901 10.3923 10.3923 11.4622 11.4622 12.0680 12.0680 k = 0.3675 0.2122 0.6001 ( 9256 PWs) bands (ev): -69.5184 -69.5184 -39.6009 -39.6009 -39.6002 -39.6002 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9031 -10.9031 -10.9007 -10.9007 -8.3553 -8.3553 -8.3469 -8.3469 -8.3397 -8.3397 -1.3120 -1.3120 3.1307 3.1307 3.8472 3.8472 5.3127 5.3127 7.0777 7.0777 10.5282 10.5282 11.3455 11.3455 11.9361 11.9361 k = 0.3600 0.2078 0.5879 ( 9264 PWs) bands (ev): -69.5184 -69.5184 -39.6009 -39.6009 -39.6003 -39.6003 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9032 -10.9032 -10.9006 -10.9006 -8.3553 -8.3553 -8.3467 -8.3467 -8.3401 -8.3401 -1.3175 -1.3175 3.0808 3.0808 3.8760 3.8760 5.3641 5.3641 7.1629 7.1629 10.6577 10.6577 11.2386 11.2386 11.8123 11.8123 k = 0.3525 0.2035 0.5756 ( 9254 PWs) bands (ev): -69.5184 -69.5184 -39.6008 -39.6008 -39.6004 -39.6004 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9033 -10.9033 -10.9006 -10.9006 -8.3554 -8.3554 -8.3465 -8.3465 -8.3404 -8.3404 -1.3247 -1.3247 3.0350 3.0350 3.9091 3.9091 5.4180 5.4180 7.2460 7.2460 10.7613 10.7613 11.1551 11.1551 11.7027 11.7027 k = 0.3450 0.1992 0.5634 ( 9258 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6005 -39.6005 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9034 -10.9034 -10.9005 -10.9005 -8.3554 -8.3554 -8.3464 -8.3464 -8.3407 -8.3407 -1.3337 -1.3337 2.9941 2.9941 3.9459 3.9459 5.4746 5.4746 7.3272 7.3272 10.7953 10.7953 11.1230 11.1230 11.6225 11.6225 k = 0.3375 0.1949 0.5511 ( 9280 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6005 -39.6005 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9036 -10.9036 -10.9005 -10.9005 -8.3555 -8.3555 -8.3463 -8.3463 -8.3409 -8.3409 -1.3445 -1.3445 2.9587 2.9587 3.9859 3.9859 5.5337 5.5337 7.4068 7.4068 10.7454 10.7454 11.1232 11.1232 11.6049 11.6049 k = 0.3300 0.1905 0.5389 ( 9274 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9037 -10.9037 -10.9005 -10.9005 -8.3556 -8.3556 -8.3463 -8.3463 -8.3411 -8.3411 -1.3573 -1.3573 2.9294 2.9294 4.0289 4.0289 5.5953 5.5953 7.4851 7.4851 10.6567 10.6567 11.0848 11.0848 11.6746 11.6746 k = 0.3225 0.1862 0.5266 ( 9256 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6005 -39.6005 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9039 -10.9039 -10.9004 -10.9004 -8.3557 -8.3557 -8.3464 -8.3464 -8.3412 -8.3412 -1.3722 -1.3722 2.9064 2.9064 4.0746 4.0746 5.6592 5.6592 7.5622 7.5622 10.5562 10.5562 11.0052 11.0052 11.6996 11.6996 k = 0.3150 0.1819 0.5144 ( 9265 PWs) bands (ev): -69.5184 -69.5184 -39.6008 -39.6008 -39.6004 -39.6004 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9040 -10.9040 -10.9004 -10.9004 -8.3558 -8.3558 -8.3465 -8.3465 -8.3412 -8.3412 -1.3892 -1.3892 2.8901 2.8901 4.1228 4.1228 5.7254 5.7254 7.6383 7.6383 10.4526 10.4526 10.9070 10.9070 11.5899 11.5899 k = 0.3075 0.1775 0.5021 ( 9273 PWs) bands (ev): -69.5184 -69.5184 -39.6009 -39.6009 -39.6003 -39.6003 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9042 -10.9042 -10.9005 -10.9005 -8.3560 -8.3560 -8.3468 -8.3468 -8.3412 -8.3412 -1.4083 -1.4083 2.8806 2.8806 4.1735 4.1735 5.7938 5.7938 7.7137 7.7137 10.3491 10.3491 10.8022 10.8022 11.4814 11.4814 k = 0.3000 0.1732 0.4899 ( 9259 PWs) bands (ev): -69.5184 -69.5184 -39.6010 -39.6010 -39.6002 -39.6002 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9043 -10.9043 -10.9005 -10.9005 -8.3561 -8.3561 -8.3470 -8.3470 -8.3412 -8.3412 -1.4295 -1.4295 2.8781 2.8781 4.2266 4.2266 5.8644 5.8644 7.7885 7.7885 10.2468 10.2468 10.6958 10.6958 11.3752 11.3752 k = 0.2925 0.1689 0.4777 ( 9271 PWs) bands (ev): -69.5184 -69.5184 -39.6011 -39.6011 -39.6001 -39.6001 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9045 -10.9045 -10.9005 -10.9005 -8.3563 -8.3563 -8.3474 -8.3474 -8.3411 -8.3411 -1.4527 -1.4527 2.8826 2.8826 4.2820 4.2820 5.9369 5.9369 7.8627 7.8627 10.1466 10.1466 10.5901 10.5901 11.2715 11.2715 k = 0.2850 0.1645 0.4654 ( 9267 PWs) bands (ev): -69.5184 -69.5184 -39.6012 -39.6012 -39.6000 -39.6000 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9046 -10.9046 -10.9006 -10.9006 -8.3565 -8.3565 -8.3477 -8.3477 -8.3411 -8.3411 -1.4780 -1.4780 2.8941 2.8941 4.3396 4.3396 6.0112 6.0112 7.9366 7.9366 10.0489 10.0489 10.4863 10.4863 11.1704 11.1704 k = 0.2775 0.1602 0.4532 ( 9265 PWs) bands (ev): -69.5184 -69.5184 -39.6013 -39.6013 -39.5999 -39.5999 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9047 -10.9047 -10.9007 -10.9007 -8.3568 -8.3568 -8.3480 -8.3480 -8.3411 -8.3411 -1.5051 -1.5051 2.9126 2.9126 4.3994 4.3994 6.0872 6.0872 8.0101 8.0101 9.9541 9.9541 10.3851 10.3851 11.0719 11.0719 k = 0.2700 0.1559 0.4409 ( 9291 PWs) bands (ev): -69.5184 -69.5184 -39.6014 -39.6014 -39.5999 -39.5999 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9049 -10.9049 -10.9008 -10.9008 -8.3570 -8.3570 -8.3483 -8.3483 -8.3411 -8.3411 -1.5340 -1.5340 2.9380 2.9380 4.4613 4.4613 6.1648 6.1648 8.0832 8.0832 9.8624 9.8624 10.2871 10.2871 10.9759 10.9759 k = 0.2625 0.1516 0.4287 ( 9287 PWs) bands (ev): -69.5184 -69.5184 -39.6015 -39.6015 -39.5998 -39.5998 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9051 -10.9051 -10.9009 -10.9009 -8.3573 -8.3573 -8.3487 -8.3487 -8.3411 -8.3411 -1.5645 -1.5645 2.9703 2.9703 4.5254 4.5254 6.2436 6.2436 8.1559 8.1559 9.7741 9.7741 10.1927 10.1927 10.8826 10.8826 k = 0.2550 0.1472 0.4164 ( 9281 PWs) bands (ev): -69.5184 -69.5184 -39.6016 -39.6016 -39.5997 -39.5997 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9052 -10.9052 -10.9010 -10.9010 -8.3576 -8.3576 -8.3490 -8.3490 -8.3411 -8.3411 -1.5965 -1.5965 3.0092 3.0092 4.5915 4.5915 6.3236 6.3236 8.2279 8.2279 9.6895 9.6895 10.1022 10.1022 10.7920 10.7920 k = 0.2475 0.1429 0.4042 ( 9285 PWs) bands (ev): -69.5184 -69.5184 -39.6017 -39.6017 -39.5996 -39.5996 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9054 -10.9054 -10.9011 -10.9011 -8.3580 -8.3580 -8.3492 -8.3492 -8.3412 -8.3412 -1.6297 -1.6297 3.0548 3.0548 4.6597 4.6597 6.4044 6.4044 8.2990 8.2990 9.6092 9.6092 10.0161 10.0161 10.7039 10.7039 k = 0.2400 0.1386 0.3919 ( 9281 PWs) bands (ev): -69.5184 -69.5184 -39.6018 -39.6018 -39.5995 -39.5995 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9055 -10.9055 -10.9013 -10.9013 -8.3583 -8.3583 -8.3495 -8.3495 -8.3413 -8.3413 -1.6641 -1.6641 3.1067 3.1067 4.7298 4.7298 6.4857 6.4857 8.3688 8.3688 9.5335 9.5335 9.9346 9.9346 10.6186 10.6186 k = 0.2325 0.1342 0.3797 ( 9285 PWs) bands (ev): -69.5184 -69.5184 -39.6018 -39.6018 -39.5994 -39.5994 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9056 -10.9056 -10.9015 -10.9015 -8.3587 -8.3587 -8.3497 -8.3497 -8.3415 -8.3415 -1.6993 -1.6993 3.1648 3.1648 4.8019 4.8019 6.5673 6.5673 8.4363 8.4363 9.4633 9.4633 9.8584 9.8584 10.5358 10.5358 k = 0.2250 0.1299 0.3674 ( 9305 PWs) bands (ev): -69.5184 -69.5184 -39.6019 -39.6019 -39.5993 -39.5993 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9058 -10.9058 -10.9017 -10.9017 -8.3591 -8.3591 -8.3500 -8.3500 -8.3416 -8.3416 -1.7352 -1.7352 3.2290 3.2290 4.8759 4.8759 6.6486 6.6486 8.5006 8.5006 9.3996 9.3996 9.7878 9.7878 10.4557 10.4557 k = 0.2175 0.1256 0.3552 ( 9305 PWs) bands (ev): -69.5184 -69.5184 -39.6020 -39.6020 -39.5992 -39.5992 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9059 -10.9059 -10.9019 -10.9019 -8.3596 -8.3596 -8.3502 -8.3502 -8.3419 -8.3419 -1.7717 -1.7717 3.2990 3.2990 4.9517 4.9517 6.7293 6.7293 8.5598 8.5598 9.3443 9.3443 9.7235 9.7235 10.3783 10.3783 k = 0.2100 0.1212 0.3429 ( 9301 PWs) bands (ev): -69.5184 -69.5184 -39.6021 -39.6021 -39.5991 -39.5991 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9061 -10.9061 -10.9021 -10.9021 -8.3600 -8.3600 -8.3503 -8.3503 -8.3421 -8.3421 -1.8085 -1.8085 3.3746 3.3746 5.0294 5.0294 6.8088 6.8088 8.6113 8.6113 9.2996 9.2996 9.6663 9.6663 10.3035 10.3035 k = 0.2025 0.1169 0.3307 ( 9293 PWs) bands (ev): -69.5184 -69.5184 -39.6022 -39.6022 -39.5990 -39.5990 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9062 -10.9062 -10.9023 -10.9023 -8.3605 -8.3605 -8.3505 -8.3505 -8.3424 -8.3424 -1.8454 -1.8454 3.4556 3.4556 5.1088 5.1088 6.8865 6.8865 8.6517 8.6517 9.2687 9.2687 9.6169 9.6169 10.2314 10.2314 k = 0.1950 0.1126 0.3184 ( 9287 PWs) bands (ev): -69.5184 -69.5184 -39.6023 -39.6023 -39.5989 -39.5989 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9063 -10.9063 -10.9026 -10.9026 -8.3609 -8.3609 -8.3506 -8.3506 -8.3427 -8.3427 -1.8823 -1.8823 3.5418 3.5418 5.1898 5.1898 6.9619 6.9619 8.6771 8.6771 9.2550 9.2550 9.5765 9.5765 10.1620 10.1620 k = 0.1875 0.1083 0.3062 ( 9297 PWs) bands (ev): -69.5184 -69.5184 -39.6024 -39.6024 -39.5989 -39.5989 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9065 -10.9065 -10.9029 -10.9029 -8.3614 -8.3614 -8.3507 -8.3507 -8.3430 -8.3430 -1.9190 -1.9190 3.6330 3.6330 5.2724 5.2724 7.0343 7.0343 8.6853 8.6853 9.2598 9.2598 9.5465 9.5465 10.0952 10.0952 k = 0.1800 0.1039 0.2939 ( 9285 PWs) bands (ev): -69.5184 -69.5184 -39.6025 -39.6025 -39.5988 -39.5988 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9066 -10.9066 -10.9031 -10.9031 -8.3619 -8.3619 -8.3508 -8.3508 -8.3434 -8.3434 -1.9553 -1.9553 3.7291 3.7291 5.3566 5.3566 7.1029 7.1029 8.6770 8.6770 9.2812 9.2812 9.5289 9.5289 10.0311 10.0311 k = 0.1725 0.0996 0.2817 ( 9295 PWs) bands (ev): -69.5184 -69.5184 -39.6026 -39.6026 -39.5987 -39.5987 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9067 -10.9067 -10.9034 -10.9034 -8.3624 -8.3624 -8.3508 -8.3508 -8.3438 -8.3438 -1.9912 -1.9912 3.8297 3.8297 5.4420 5.4420 7.1670 7.1670 8.6556 8.6556 9.3137 9.3137 9.5262 9.5262 9.9697 9.9697 k = 0.1650 0.0953 0.2694 ( 9291 PWs) bands (ev): -69.5184 -69.5184 -39.6027 -39.6027 -39.5986 -39.5986 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9068 -10.9068 -10.9037 -10.9037 -8.3629 -8.3629 -8.3509 -8.3509 -8.3442 -8.3442 -2.0263 -2.0263 3.9346 3.9346 5.5288 5.5288 7.2261 7.2261 8.6253 8.6253 9.3508 9.3508 9.5411 9.5411 9.9111 9.9111 k = 0.1575 0.0909 0.2572 ( 9295 PWs) bands (ev): -69.5184 -69.5184 -39.6027 -39.6027 -39.5985 -39.5985 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9069 -10.9069 -10.9040 -10.9040 -8.3634 -8.3634 -8.3509 -8.3509 -8.3446 -8.3446 -2.0607 -2.0607 4.0438 4.0438 5.6166 5.6166 7.2797 7.2797 8.5894 8.5894 9.3883 9.3883 9.5745 9.5745 9.8554 9.8554 k = 0.1500 0.0866 0.2449 ( 9311 PWs) bands (ev): -69.5184 -69.5184 -39.6028 -39.6028 -39.5985 -39.5985 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9070 -10.9070 -10.9043 -10.9043 -8.3640 -8.3640 -8.3509 -8.3509 -8.3450 -8.3450 -2.0941 -2.0941 4.1568 4.1568 5.7054 5.7054 7.3274 7.3274 8.5504 8.5504 9.4266 9.4266 9.6233 9.6233 9.8031 9.8031 k = 0.1425 0.0823 0.2327 ( 9319 PWs) bands (ev): -69.5184 -69.5184 -39.6029 -39.6029 -39.5984 -39.5984 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9071 -10.9071 -10.9046 -10.9046 -8.3645 -8.3645 -8.3509 -8.3509 -8.3455 -8.3455 -2.1266 -2.1266 4.2735 4.2735 5.7948 5.7948 7.3691 7.3691 8.5099 8.5099 9.4688 9.4688 9.6794 9.6794 9.7569 9.7569 k = 0.1350 0.0779 0.2205 ( 9305 PWs) bands (ev): -69.5184 -69.5184 -39.6030 -39.6030 -39.5983 -39.5983 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9072 -10.9072 -10.9049 -10.9049 -8.3650 -8.3650 -8.3509 -8.3509 -8.3459 -8.3459 -2.1579 -2.1579 4.3936 4.3936 5.8847 5.8847 7.4051 7.4051 8.4688 8.4688 9.5173 9.5173 9.6930 9.6930 9.7627 9.7627 k = 0.1275 0.0736 0.2082 ( 9297 PWs) bands (ev): -69.5184 -69.5184 -39.6030 -39.6030 -39.5982 -39.5982 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9073 -10.9073 -10.9051 -10.9051 -8.3655 -8.3655 -8.3509 -8.3509 -8.3463 -8.3463 -2.1880 -2.1880 4.5168 4.5168 5.9746 5.9746 7.4359 7.4359 8.4278 8.4278 9.5723 9.5723 9.6553 9.6553 9.8268 9.8268 k = 0.1200 0.0693 0.1960 ( 9293 PWs) bands (ev): -69.5184 -69.5184 -39.6031 -39.6031 -39.5982 -39.5982 -36.4722 -36.4722 -36.1841 -36.1841 -36.1841 -36.1841 -10.9074 -10.9074 -10.9054 -10.9054 -8.3659 -8.3659 -8.3509 -8.3509 -8.3467 -8.3467 -2.2167 -2.2167 4.6429 4.6429 6.0643 6.0643 7.4621 7.4621 8.3874 8.3874 9.6004 9.6004 9.6513 9.6513 9.8950 9.8950 k = 0.1125 0.0650 0.1837 ( 9303 PWs) bands (ev): -69.5184 -69.5184 -39.6032 -39.6032 -39.5981 -39.5981 -36.4722 -36.4722 -36.1841 -36.1841 -36.1841 -36.1841 -10.9075 -10.9075 -10.9057 -10.9057 -8.3664 -8.3664 -8.3509 -8.3509 -8.3471 -8.3471 -2.2441 -2.2441 4.7715 4.7715 6.1531 6.1531 7.4847 7.4847 8.3477 8.3477 9.5664 9.5664 9.7191 9.7191 9.9603 9.9603 k = 0.1050 0.0606 0.1715 ( 9311 PWs) bands (ev): -69.5184 -69.5184 -39.6032 -39.6032 -39.5981 -39.5981 -36.4722 -36.4722 -36.1841 -36.1841 -36.1841 -36.1841 -10.9076 -10.9076 -10.9060 -10.9060 -8.3669 -8.3669 -8.3509 -8.3509 -8.3475 -8.3475 -2.2700 -2.2700 4.9022 4.9022 6.2406 6.2406 7.5049 7.5049 8.3089 8.3089 9.5298 9.5298 9.7985 9.7985 10.0171 10.0171 k = 0.0975 0.0563 0.1592 ( 9303 PWs) bands (ev): -69.5184 -69.5184 -39.6033 -39.6033 -39.5980 -39.5980 -36.4722 -36.4722 -36.1841 -36.1841 -36.1841 -36.1841 -10.9076 -10.9076 -10.9062 -10.9062 -8.3673 -8.3673 -8.3509 -8.3509 -8.3479 -8.3479 -2.2944 -2.2944 5.0346 5.0346 6.3259 6.3259 7.5237 7.5237 8.2711 8.2711 9.4950 9.4950 9.8815 9.8815 10.0573 10.0573 k = 0.0900 0.0520 0.1470 ( 9311 PWs) bands (ev): -69.5184 -69.5184 -39.6033 -39.6033 -39.5980 -39.5980 -36.4722 -36.4722 -36.1841 -36.1841 -36.1841 -36.1841 -10.9077 -10.9077 -10.9065 -10.9065 -8.3677 -8.3677 -8.3508 -8.3508 -8.3483 -8.3483 -2.3172 -2.3172 5.1682 5.1682 6.4083 6.4083 7.5426 7.5426 8.2343 8.2343 9.4627 9.4627 9.9537 9.9537 10.0776 10.0776 k = 0.0825 0.0476 0.1347 ( 9337 PWs) bands (ev): -69.5184 -69.5184 -39.6034 -39.6034 -39.5979 -39.5979 -36.4722 -36.4722 -36.1841 -36.1841 -36.1841 -36.1841 -10.9078 -10.9078 -10.9067 -10.9067 -8.3681 -8.3681 -8.3508 -8.3508 -8.3487 -8.3487 -2.3383 -2.3383 5.3022 5.3022 6.4866 6.4866 7.5628 7.5628 8.1985 8.1985 9.4327 9.4327 9.9605 9.9605 10.1238 10.1238 k = 0.0750 0.0433 0.1225 ( 9341 PWs) bands (ev): -69.5184 -69.5184 -39.6034 -39.6034 -39.5979 -39.5979 -36.4722 -36.4722 -36.1841 -36.1841 -36.1841 -36.1841 -10.9078 -10.9078 -10.9070 -10.9070 -8.3685 -8.3685 -8.3508 -8.3508 -8.3490 -8.3490 -2.3578 -2.3578 5.4361 5.4361 6.5598 6.5598 7.5855 7.5855 8.1634 8.1634 9.4053 9.4053 9.8987 9.8987 10.2071 10.2071 k = 0.0675 0.0390 0.1102 ( 9331 PWs) bands (ev): -69.5184 -69.5184 -39.6035 -39.6035 -39.5979 -39.5979 -36.4722 -36.4722 -36.1841 -36.1841 -36.1841 -36.1841 -10.9079 -10.9079 -10.9072 -10.9072 -8.3689 -8.3689 -8.3508 -8.3508 -8.3493 -8.3493 -2.3755 -2.3755 5.5687 5.5687 6.6267 6.6267 7.6118 7.6118 8.1291 8.1291 9.3804 9.3804 9.8135 9.8135 10.1690 10.1690 k = 0.0600 0.0346 0.0980 ( 9331 PWs) bands (ev): -69.5184 -69.5184 -39.6035 -39.6035 -39.5978 -39.5978 -36.4722 -36.4722 -36.1841 -36.1841 -36.1840 -36.1840 -10.9079 -10.9079 -10.9073 -10.9073 -8.3692 -8.3692 -8.3507 -8.3507 -8.3495 -8.3495 -2.3914 -2.3914 5.6991 5.6991 6.6861 6.6861 7.6426 7.6426 8.0953 8.0953 9.3580 9.3580 9.7214 9.7214 10.0373 10.0373 k = 0.0525 0.0303 0.0857 ( 9327 PWs) bands (ev): -69.5184 -69.5184 -39.6035 -39.6035 -39.5978 -39.5978 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9080 -10.9080 -10.9075 -10.9075 -8.3695 -8.3695 -8.3507 -8.3507 -8.3498 -8.3498 -2.4056 -2.4056 5.8256 5.8256 6.7370 6.7370 7.6779 7.6779 8.0621 8.0621 9.3381 9.3381 9.6294 9.6294 9.8973 9.8973 k = 0.0450 0.0260 0.0735 ( 9331 PWs) bands (ev): -69.5184 -69.5184 -39.6036 -39.6036 -39.5978 -39.5978 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9080 -10.9080 -10.9077 -10.9077 -8.3697 -8.3697 -8.3507 -8.3507 -8.3500 -8.3500 -2.4179 -2.4179 5.9465 5.9465 6.7789 6.7789 7.7173 7.7173 8.0296 8.0296 9.3205 9.3205 9.5413 9.5413 9.7619 9.7619 k = 0.0375 0.0217 0.0612 ( 9337 PWs) bands (ev): -69.5184 -69.5184 -39.6036 -39.6036 -39.5977 -39.5977 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9080 -10.9080 -10.9078 -10.9078 -8.3699 -8.3699 -8.3507 -8.3507 -8.3502 -8.3502 -2.4284 -2.4284 6.0594 6.0594 6.8116 6.8116 7.7594 7.7594 7.9981 7.9981 9.3051 9.3051 9.4602 9.4602 9.6375 9.6375 k = 0.0300 0.0173 0.0490 ( 9331 PWs) bands (ev): -69.5184 -69.5184 -39.6036 -39.6036 -39.5977 -39.5977 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9081 -10.9081 -10.9079 -10.9079 -8.3701 -8.3701 -8.3506 -8.3506 -8.3503 -8.3503 -2.4369 -2.4369 6.1613 6.1613 6.8354 6.8354 7.8017 7.8017 7.9685 7.9685 9.2915 9.2915 9.3889 9.3889 9.5286 9.5286 k = 0.0225 0.0130 0.0367 ( 9331 PWs) bands (ev): -69.5184 -69.5184 -39.6036 -39.6036 -39.5977 -39.5977 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9081 -10.9081 -10.9080 -10.9080 -8.3703 -8.3703 -8.3506 -8.3506 -8.3505 -8.3505 -2.4436 -2.4436 6.2483 6.2483 6.8511 6.8511 7.8410 7.8410 7.9422 7.9422 9.2791 9.2791 9.3301 9.3301 9.4400 9.4400 k = 0.0150 0.0087 0.0245 ( 9335 PWs) bands (ev): -69.5184 -69.5184 -39.6037 -39.6037 -39.5977 -39.5977 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9081 -10.9081 -10.9080 -10.9080 -8.3704 -8.3704 -8.3506 -8.3506 -8.3505 -8.3505 -2.4484 -2.4484 6.3159 6.3159 6.8600 6.8600 7.8734 7.8734 7.9210 7.9210 9.2667 9.2667 9.2861 9.2861 9.3765 9.3765 k = 0.0075 0.0043 0.0122 ( 9359 PWs) bands (ev): -69.5184 -69.5184 -39.6037 -39.6037 -39.5977 -39.5977 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9081 -10.9081 -10.9081 -10.9081 -8.3704 -8.3704 -8.3506 -8.3506 -8.3506 -8.3506 -2.4513 -2.4513 6.3592 6.3592 6.8641 6.8641 7.8948 7.8948 7.9072 7.9072 9.2549 9.2549 9.2588 9.2588 9.3410 9.3410 k = 0.0000 0.0000 0.0000 ( 9377 PWs) bands (ev): -69.5184 -69.5184 -39.6037 -39.6037 -39.5977 -39.5977 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9081 -10.9081 -10.9081 -10.9081 -8.3705 -8.3705 -8.3506 -8.3506 -8.3506 -8.3506 -2.4523 -2.4523 6.3742 6.3742 6.8652 6.8652 7.9024 7.9024 7.9024 7.9024 9.2495 9.2495 9.2495 9.2495 9.3303 9.3303 k = 0.0000 0.0000 0.0000 ( 9377 PWs) bands (ev): -69.5184 -69.5184 -39.6037 -39.6037 -39.5977 -39.5977 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9081 -10.9081 -10.9081 -10.9081 -8.3705 -8.3705 -8.3506 -8.3506 -8.3506 -8.3506 -2.4523 -2.4523 6.3742 6.3742 6.8652 6.8652 7.9024 7.9024 7.9024 7.9024 9.2495 9.2495 9.2495 9.2495 9.3303 9.3303 k = 0.0122 0.0070 0.0050 ( 9359 PWs) bands (ev): -69.5184 -69.5184 -39.6037 -39.6037 -39.5977 -39.5977 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9081 -10.9081 -10.9081 -10.9081 -8.3704 -8.3704 -8.3506 -8.3506 -8.3506 -8.3506 -2.4513 -2.4513 6.3593 6.3593 6.8642 6.8642 7.8985 7.8985 7.9036 7.9036 9.2556 9.2556 9.2580 9.2580 9.3409 9.3409 k = 0.0244 0.0141 0.0100 ( 9347 PWs) bands (ev): -69.5184 -69.5184 -39.6037 -39.6037 -39.5977 -39.5977 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9081 -10.9081 -10.9080 -10.9080 -8.3704 -8.3704 -8.3506 -8.3506 -8.3505 -8.3505 -2.4485 -2.4485 6.3159 6.3159 6.8607 6.8607 7.8870 7.8870 7.9071 7.9071 9.2738 9.2738 9.2787 9.2787 9.3763 9.3763 k = 0.0366 0.0211 0.0149 ( 9335 PWs) bands (ev): -69.5184 -69.5184 -39.6036 -39.6036 -39.5977 -39.5977 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9081 -10.9081 -10.9080 -10.9080 -8.3703 -8.3703 -8.3506 -8.3506 -8.3504 -8.3504 -2.4437 -2.4437 6.2472 6.2472 6.8541 6.8541 7.8685 7.8685 7.9127 7.9127 9.3031 9.3031 9.3039 9.3039 9.4415 9.4415 k = 0.0488 0.0282 0.0199 ( 9329 PWs) bands (ev): -69.5184 -69.5184 -39.6036 -39.6036 -39.5977 -39.5977 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9081 -10.9081 -10.9079 -10.9079 -8.3701 -8.3701 -8.3507 -8.3507 -8.3503 -8.3503 -2.4371 -2.4371 6.1576 6.1576 6.8438 6.8438 7.8440 7.8440 7.9203 7.9203 9.3319 9.3319 9.3427 9.3427 9.5346 9.5346 k = 0.0610 0.0352 0.0249 ( 9324 PWs) bands (ev): -69.5184 -69.5184 -39.6036 -39.6036 -39.5977 -39.5977 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9080 -10.9080 -10.9078 -10.9078 -8.3699 -8.3699 -8.3507 -8.3507 -8.3502 -8.3502 -2.4286 -2.4286 6.0511 6.0511 6.8297 6.8297 7.8146 7.8146 7.9295 7.9295 9.3635 9.3635 9.3912 9.3912 9.6501 9.6501 k = 0.0732 0.0422 0.0299 ( 9321 PWs) bands (ev): -69.5184 -69.5184 -39.6036 -39.6036 -39.5977 -39.5977 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9080 -10.9080 -10.9076 -10.9076 -8.3697 -8.3697 -8.3507 -8.3507 -8.3500 -8.3500 -2.4182 -2.4182 5.9315 5.9315 6.8120 6.8120 7.7813 7.7813 7.9401 7.9401 9.3988 9.3988 9.4471 9.4471 9.7830 9.7830 k = 0.0854 0.0493 0.0349 ( 9315 PWs) bands (ev): -69.5184 -69.5184 -39.6035 -39.6035 -39.5978 -39.5978 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9080 -10.9080 -10.9075 -10.9075 -8.3695 -8.3695 -8.3508 -8.3508 -8.3497 -8.3497 -2.4060 -2.4060 5.8020 5.8020 6.7911 6.7911 7.7451 7.7451 7.9521 7.9521 9.4373 9.4373 9.5088 9.5088 9.9288 9.9288 k = 0.0976 0.0563 0.0398 ( 9321 PWs) bands (ev): -69.5184 -69.5184 -39.6035 -39.6035 -39.5978 -39.5978 -36.4722 -36.4722 -36.1840 -36.1840 -36.1840 -36.1840 -10.9080 -10.9080 -10.9073 -10.9073 -8.3692 -8.3692 -8.3508 -8.3508 -8.3495 -8.3495 -2.3920 -2.3920 5.6652 5.6652 6.7675 6.7675 7.7069 7.7069 7.9652 7.9652 9.4778 9.4778 9.5744 9.5744 10.0826 10.0826 k = 0.1098 0.0634 0.0448 ( 9327 PWs) bands (ev): -69.5184 -69.5184 -39.6035 -39.6035 -39.5979 -39.5979 -36.4722 -36.4722 -36.1841 -36.1841 -36.1840 -36.1840 -10.9079 -10.9079 -10.9071 -10.9071 -8.3689 -8.3689 -8.3508 -8.3508 -8.3492 -8.3492 -2.3762 -2.3762 5.5231 5.5231 6.7417 6.7417 7.6675 7.6675 7.9793 7.9793 9.5184 9.5184 9.6416 9.6416 10.2377 10.2377 k = 0.1220 0.0704 0.0498 ( 9333 PWs) bands (ev): -69.5184 -69.5184 -39.6034 -39.6034 -39.5979 -39.5979 -36.4722 -36.4722 -36.1841 -36.1841 -36.1841 -36.1841 -10.9079 -10.9079 -10.9069 -10.9069 -8.3685 -8.3685 -8.3509 -8.3509 -8.3489 -8.3489 -2.3586 -2.3586 5.3774 5.3774 6.7142 6.7142 7.6274 7.6274 7.9944 7.9944 9.5563 9.5563 9.7069 9.7069 10.3722 10.3722 k = 0.1341 0.0774 0.0548 ( 9324 PWs) bands (ev): -69.5184 -69.5184 -39.6034 -39.6034 -39.5979 -39.5979 -36.4722 -36.4722 -36.1841 -36.1841 -36.1841 -36.1841 -10.9079 -10.9079 -10.9066 -10.9066 -8.3682 -8.3682 -8.3509 -8.3509 -8.3485 -8.3485 -2.3393 -2.3393 5.2293 5.2293 6.6854 6.6854 7.5873 7.5873 8.0103 8.0103 9.5882 9.5882 9.7649 9.7649 10.4100 10.4100 k = 0.1463 0.0845 0.0597 ( 9306 PWs) bands (ev): -69.5184 -69.5184 -39.6033 -39.6033 -39.5980 -39.5980 -36.4722 -36.4722 -36.1841 -36.1841 -36.1841 -36.1841 -10.9078 -10.9078 -10.9064 -10.9064 -8.3678 -8.3678 -8.3510 -8.3510 -8.3482 -8.3482 -2.3184 -2.3184 5.0801 5.0801 6.6557 6.6557 7.5475 7.5475 8.0271 8.0271 9.6099 9.6099 9.8075 9.8075 10.3985 10.3985 k = 0.1585 0.0915 0.0647 ( 9312 PWs) bands (ev): -69.5184 -69.5184 -39.6033 -39.6033 -39.5980 -39.5980 -36.4722 -36.4722 -36.1841 -36.1841 -36.1841 -36.1841 -10.9078 -10.9078 -10.9061 -10.9061 -8.3674 -8.3674 -8.3510 -8.3510 -8.3478 -8.3478 -2.2958 -2.2958 4.9304 4.9304 6.6254 6.6254 7.5083 7.5083 8.0446 8.0446 9.6175 9.6175 9.8251 9.8251 10.3957 10.3957 k = 0.1707 0.0986 0.0697 ( 9312 PWs) bands (ev): -69.5184 -69.5184 -39.6032 -39.6032 -39.5981 -39.5981 -36.4722 -36.4722 -36.1841 -36.1841 -36.1841 -36.1841 -10.9077 -10.9077 -10.9058 -10.9058 -8.3670 -8.3670 -8.3510 -8.3510 -8.3474 -8.3474 -2.2717 -2.2717 4.7811 4.7811 6.5949 6.5949 7.4700 7.4700 8.0627 8.0627 9.6090 9.6090 9.8125 9.8125 10.4102 10.4102 k = 0.1829 0.1056 0.0747 ( 9324 PWs) bands (ev): -69.5184 -69.5184 -39.6032 -39.6032 -39.5981 -39.5981 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9077 -10.9077 -10.9055 -10.9055 -8.3666 -8.3666 -8.3510 -8.3510 -8.3470 -8.3470 -2.2461 -2.2461 4.6327 4.6327 6.5643 6.5643 7.4329 7.4329 8.0815 8.0815 9.5849 9.5849 9.7736 9.7736 10.4416 10.4416 k = 0.1951 0.1127 0.0797 ( 9306 PWs) bands (ev): -69.5184 -69.5184 -39.6031 -39.6031 -39.5982 -39.5982 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9076 -10.9076 -10.9052 -10.9052 -8.3661 -8.3661 -8.3510 -8.3510 -8.3465 -8.3465 -2.2190 -2.2190 4.4857 4.4857 6.5340 6.5340 7.3970 7.3970 8.1008 8.1008 9.5479 9.5479 9.7173 9.7173 10.4848 10.4848 k = 0.2073 0.1197 0.0846 ( 9300 PWs) bands (ev): -69.5184 -69.5184 -39.6030 -39.6030 -39.5983 -39.5983 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9076 -10.9076 -10.9049 -10.9049 -8.3657 -8.3657 -8.3510 -8.3510 -8.3461 -8.3461 -2.1906 -2.1906 4.3407 4.3407 6.5041 6.5041 7.3626 7.3626 8.1207 8.1207 9.5016 9.5016 9.6509 9.6509 10.5299 10.5299 k = 0.2195 0.1267 0.0896 ( 9312 PWs) bands (ev): -69.5184 -69.5184 -39.6030 -39.6030 -39.5983 -39.5983 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9075 -10.9075 -10.9046 -10.9046 -8.3653 -8.3653 -8.3510 -8.3510 -8.3456 -8.3456 -2.1610 -2.1610 4.1979 4.1979 6.4748 6.4748 7.3297 7.3297 8.1409 8.1409 9.4490 9.4490 9.5793 9.5793 10.5634 10.5634 k = 0.2317 0.1338 0.0946 ( 9300 PWs) bands (ev): -69.5184 -69.5184 -39.6029 -39.6029 -39.5984 -39.5984 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9075 -10.9075 -10.9043 -10.9043 -8.3649 -8.3649 -8.3510 -8.3510 -8.3451 -8.3451 -2.1302 -2.1302 4.0577 4.0577 6.4462 6.4462 7.2985 7.2985 8.1616 8.1616 9.3927 9.3927 9.5054 9.5054 10.5764 10.5764 k = 0.2439 0.1408 0.0996 ( 9294 PWs) bands (ev): -69.5184 -69.5184 -39.6028 -39.6028 -39.5985 -39.5985 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9074 -10.9074 -10.9039 -10.9039 -8.3645 -8.3645 -8.3509 -8.3509 -8.3446 -8.3446 -2.0984 -2.0984 3.9204 3.9204 6.4184 6.4184 7.2688 7.2688 8.1825 8.1825 9.3344 9.3344 9.4311 9.4311 10.5732 10.5732 k = 0.2561 0.1479 0.1046 ( 9297 PWs) bands (ev): -69.5184 -69.5184 -39.6027 -39.6027 -39.5986 -39.5986 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9074 -10.9074 -10.9036 -10.9036 -8.3641 -8.3641 -8.3509 -8.3509 -8.3442 -8.3442 -2.0656 -2.0656 3.7864 3.7864 6.3916 6.3916 7.2409 7.2409 8.2036 8.2036 9.2755 9.2755 9.3573 9.3573 10.5608 10.5608 k = 0.2683 0.1549 0.1095 ( 9291 PWs) bands (ev): -69.5184 -69.5184 -39.6026 -39.6026 -39.5986 -39.5986 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9073 -10.9073 -10.9033 -10.9033 -8.3638 -8.3638 -8.3508 -8.3508 -8.3437 -8.3437 -2.0321 -2.0321 3.6560 3.6560 6.3658 6.3658 7.2147 7.2147 8.2248 8.2248 9.2170 9.2170 9.2849 9.2849 10.5437 10.5437 k = 0.2805 0.1619 0.1145 ( 9300 PWs) bands (ev): -69.5184 -69.5184 -39.6025 -39.6025 -39.5987 -39.5987 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9073 -10.9073 -10.9030 -10.9030 -8.3635 -8.3635 -8.3507 -8.3507 -8.3432 -8.3432 -1.9980 -1.9980 3.5293 3.5293 6.3411 6.3411 7.1903 7.1903 8.2461 8.2461 9.1596 9.1596 9.2145 9.2145 10.5240 10.5240 k = 0.2927 0.1690 0.1195 ( 9288 PWs) bands (ev): -69.5184 -69.5184 -39.6024 -39.6024 -39.5988 -39.5988 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9072 -10.9072 -10.9026 -10.9026 -8.3632 -8.3632 -8.3505 -8.3505 -8.3428 -8.3428 -1.9634 -1.9634 3.4068 3.4068 6.3176 6.3176 7.1676 7.1676 8.2672 8.2672 9.1037 9.1037 9.1463 9.1463 10.5030 10.5030 k = 0.3049 0.1760 0.1245 ( 9267 PWs) bands (ev): -69.5184 -69.5184 -39.6024 -39.6024 -39.5989 -39.5989 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9072 -10.9072 -10.9023 -10.9023 -8.3629 -8.3629 -8.3503 -8.3503 -8.3423 -8.3423 -1.9286 -1.9286 3.2886 3.2886 6.2953 6.2953 7.1465 7.1465 8.2882 8.2882 9.0497 9.0497 9.0808 9.0808 10.4813 10.4813 k = 0.3171 0.1831 0.1294 ( 9258 PWs) bands (ev): -69.5184 -69.5184 -39.6023 -39.6023 -39.5990 -39.5990 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9071 -10.9071 -10.9020 -10.9020 -8.3627 -8.3627 -8.3502 -8.3502 -8.3419 -8.3419 -1.8938 -1.8938 3.1751 3.1751 6.2742 6.2742 7.1272 7.1272 8.3088 8.3088 8.9981 8.9981 9.0182 9.0182 10.4594 10.4594 k = 0.3293 0.1901 0.1344 ( 9264 PWs) bands (ev): -69.5184 -69.5184 -39.6022 -39.6022 -39.5991 -39.5991 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9071 -10.9071 -10.9017 -10.9017 -8.3625 -8.3625 -8.3500 -8.3500 -8.3414 -8.3414 -1.8591 -1.8591 3.0666 3.0666 6.2545 6.2545 7.1095 7.1095 8.3291 8.3291 8.9490 8.9490 8.9586 8.9586 10.4377 10.4377 k = 0.3415 0.1971 0.1394 ( 9258 PWs) bands (ev): -69.5184 -69.5184 -39.6021 -39.6021 -39.5992 -39.5992 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9070 -10.9070 -10.9014 -10.9014 -8.3623 -8.3623 -8.3498 -8.3498 -8.3410 -8.3410 -1.8249 -1.8249 2.9634 2.9634 6.2361 6.2361 7.0935 7.0935 8.3487 8.3487 8.9024 8.9024 8.9026 8.9026 10.4163 10.4163 k = 0.3537 0.2042 0.1444 ( 9255 PWs) bands (ev): -69.5184 -69.5184 -39.6019 -39.6019 -39.5993 -39.5993 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9070 -10.9070 -10.9012 -10.9012 -8.3621 -8.3621 -8.3496 -8.3496 -8.3406 -8.3406 -1.7913 -1.7913 2.8659 2.8659 6.2190 6.2190 7.0790 7.0790 8.3677 8.3677 8.8496 8.8496 8.8591 8.8591 10.3956 10.3956 k = 0.3659 0.2112 0.1494 ( 9267 PWs) bands (ev): -69.5184 -69.5184 -39.6018 -39.6018 -39.5994 -39.5994 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9070 -10.9070 -10.9009 -10.9009 -8.3620 -8.3620 -8.3494 -8.3494 -8.3403 -8.3403 -1.7588 -1.7588 2.7742 2.7742 6.2032 6.2032 7.0660 7.0660 8.3859 8.3859 8.8004 8.8004 8.8187 8.8187 10.3758 10.3758 k = 0.3780 0.2183 0.1543 ( 9282 PWs) bands (ev): -69.5184 -69.5184 -39.6017 -39.6017 -39.5995 -39.5995 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9069 -10.9069 -10.9007 -10.9007 -8.3619 -8.3619 -8.3491 -8.3491 -8.3399 -8.3399 -1.7275 -1.7275 2.6889 2.6889 6.1888 6.1888 7.0544 7.0544 8.4031 8.4031 8.7549 8.7549 8.7815 8.7815 10.3570 10.3570 k = 0.3902 0.2253 0.1593 ( 9288 PWs) bands (ev): -69.5184 -69.5184 -39.6016 -39.6016 -39.5996 -39.5996 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9069 -10.9069 -10.9005 -10.9005 -8.3618 -8.3618 -8.3489 -8.3489 -8.3396 -8.3396 -1.6978 -1.6978 2.6102 2.6102 6.1758 6.1758 7.0442 7.0442 8.4191 8.4191 8.7133 8.7133 8.7476 8.7476 10.3393 10.3393 k = 0.4024 0.2323 0.1643 ( 9288 PWs) bands (ev): -69.5184 -69.5184 -39.6015 -39.6015 -39.5997 -39.5997 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9069 -10.9069 -10.9003 -10.9003 -8.3617 -8.3617 -8.3487 -8.3487 -8.3393 -8.3393 -1.6701 -1.6701 2.5385 2.5385 6.1641 6.1641 7.0354 7.0354 8.4340 8.4340 8.6758 8.6758 8.7170 8.7170 10.3231 10.3231 k = 0.4146 0.2394 0.1693 ( 9288 PWs) bands (ev): -69.5184 -69.5184 -39.6014 -39.6014 -39.5998 -39.5998 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9068 -10.9068 -10.9001 -10.9001 -8.3617 -8.3617 -8.3486 -8.3486 -8.3391 -8.3391 -1.6446 -1.6446 2.4742 2.4742 6.1539 6.1539 7.0277 7.0277 8.4475 8.4475 8.6423 8.6423 8.6898 8.6898 10.3083 10.3083 k = 0.4268 0.2464 0.1743 ( 9291 PWs) bands (ev): -69.5184 -69.5184 -39.6013 -39.6013 -39.5999 -39.5999 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9068 -10.9068 -10.8999 -10.8999 -8.3616 -8.3616 -8.3484 -8.3484 -8.3388 -8.3388 -1.6217 -1.6217 2.4176 2.4176 6.1449 6.1449 7.0213 7.0213 8.4595 8.4595 8.6131 8.6131 8.6662 8.6662 10.2953 10.2953 k = 0.4390 0.2535 0.1792 ( 9291 PWs) bands (ev): -69.5184 -69.5184 -39.6012 -39.6012 -39.6000 -39.6000 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9068 -10.9068 -10.8998 -10.8998 -8.3616 -8.3616 -8.3482 -8.3482 -8.3386 -8.3386 -1.6017 -1.6017 2.3691 2.3691 6.1374 6.1374 7.0159 7.0159 8.4698 8.4698 8.5882 8.5882 8.6461 8.6461 10.2840 10.2840 k = 0.4512 0.2605 0.1842 ( 9297 PWs) bands (ev): -69.5184 -69.5184 -39.6011 -39.6011 -39.6002 -39.6002 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9068 -10.9068 -10.8997 -10.8997 -8.3616 -8.3616 -8.3481 -8.3481 -8.3385 -8.3385 -1.5849 -1.5849 2.3289 2.3289 6.1313 6.1313 7.0117 7.0117 8.4784 8.4784 8.5677 8.5677 8.6296 8.6296 10.2745 10.2745 k = 0.4634 0.2676 0.1892 ( 9291 PWs) bands (ev): -69.5184 -69.5184 -39.6010 -39.6010 -39.6003 -39.6003 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9068 -10.9068 -10.8996 -10.8996 -8.3615 -8.3615 -8.3480 -8.3480 -8.3383 -8.3383 -1.5716 -1.5716 2.2973 2.2973 6.1265 6.1265 7.0084 7.0084 8.4853 8.4853 8.5516 8.5516 8.6167 8.6167 10.2671 10.2671 k = 0.4756 0.2746 0.1942 ( 9306 PWs) bands (ev): -69.5184 -69.5184 -39.6009 -39.6009 -39.6004 -39.6004 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9068 -10.9068 -10.8995 -10.8995 -8.3615 -8.3615 -8.3480 -8.3480 -8.3383 -8.3383 -1.5618 -1.5618 2.2746 2.2746 6.1230 6.1230 7.0061 7.0061 8.4902 8.4902 8.5402 8.5402 8.6075 8.6075 10.2618 10.2618 k = 0.4878 0.2816 0.1991 ( 9288 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6005 -39.6005 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9067 -10.9067 -10.8995 -10.8995 -8.3615 -8.3615 -8.3479 -8.3479 -8.3382 -8.3382 -1.5559 -1.5559 2.2609 2.2609 6.1210 6.1210 7.0047 7.0047 8.4932 8.4932 8.5332 8.5332 8.6020 8.6020 10.2585 10.2585 k = 0.5000 0.2887 0.2041 ( 9264 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9067 -10.9067 -10.8995 -10.8995 -8.3615 -8.3615 -8.3479 -8.3479 -8.3382 -8.3382 -1.5540 -1.5540 2.2563 2.2563 6.1203 6.1203 7.0043 7.0043 8.4942 8.4942 8.5309 8.5309 8.6002 8.6002 10.2574 10.2574 k = 0.5000 0.2887 0.2041 ( 9264 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9067 -10.9067 -10.8995 -10.8995 -8.3615 -8.3615 -8.3479 -8.3479 -8.3382 -8.3382 -1.5540 -1.5540 2.2563 2.2563 6.1203 6.1203 7.0043 7.0043 8.4942 8.4942 8.5309 8.5309 8.6002 8.6002 10.2574 10.2574 k = 0.5043 0.2762 0.2112 ( 9294 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9067 -10.9067 -10.8995 -10.8995 -8.3615 -8.3615 -8.3479 -8.3479 -8.3382 -8.3382 -1.5534 -1.5534 2.2576 2.2576 6.1126 6.1126 6.9911 6.9911 8.5033 8.5033 8.5335 8.5335 8.6059 8.6059 10.2677 10.2677 k = 0.5086 0.2638 0.2182 ( 9306 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9067 -10.9067 -10.8995 -10.8995 -8.3614 -8.3614 -8.3479 -8.3479 -8.3382 -8.3382 -1.5518 -1.5518 2.2616 2.2616 6.0897 6.0897 6.9536 6.9536 8.5075 8.5075 8.5554 8.5554 8.6303 8.6303 10.2980 10.2980 k = 0.5129 0.2513 0.2252 ( 9300 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9067 -10.9067 -10.8995 -10.8995 -8.3613 -8.3613 -8.3479 -8.3479 -8.3383 -8.3383 -1.5491 -1.5491 2.2682 2.2682 6.0522 6.0522 6.8962 6.8962 8.4876 8.4876 8.6022 8.6022 8.6830 8.6830 10.3474 10.3474 k = 0.5172 0.2389 0.2323 ( 9302 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9066 -10.9066 -10.8995 -10.8995 -8.3612 -8.3612 -8.3479 -8.3479 -8.3383 -8.3383 -1.5454 -1.5454 2.2775 2.2775 6.0009 6.0009 6.8246 6.8246 8.4539 8.4539 8.6594 8.6594 8.7630 8.7630 10.4143 10.4143 k = 0.5216 0.2265 0.2393 ( 9291 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9065 -10.9065 -10.8995 -10.8995 -8.3610 -8.3610 -8.3478 -8.3478 -8.3384 -8.3384 -1.5406 -1.5406 2.2893 2.2893 5.9371 5.9371 6.7440 6.7440 8.4111 8.4111 8.7254 8.7254 8.8623 8.8623 10.4970 10.4970 k = 0.5259 0.2140 0.2464 ( 9291 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9065 -10.9065 -10.8996 -10.8996 -8.3608 -8.3608 -8.3478 -8.3478 -8.3385 -8.3385 -1.5348 -1.5348 2.3038 2.3038 5.8619 5.8619 6.6585 6.6585 8.3616 8.3616 8.8008 8.8008 8.9742 8.9742 10.5937 10.5937 k = 0.5302 0.2016 0.2534 ( 9287 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9063 -10.9063 -10.8996 -10.8996 -8.3606 -8.3606 -8.3478 -8.3478 -8.3386 -8.3386 -1.5281 -1.5281 2.3209 2.3209 5.7769 5.7769 6.5711 6.5711 8.3072 8.3072 8.8851 8.8851 9.0941 9.0941 10.7028 10.7028 k = 0.5345 0.1891 0.2604 ( 9285 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9062 -10.9062 -10.8996 -10.8996 -8.3603 -8.3603 -8.3477 -8.3477 -8.3387 -8.3387 -1.5204 -1.5204 2.3406 2.3406 5.6836 5.6836 6.4839 6.4839 8.2493 8.2493 8.9776 8.9776 9.2190 9.2190 10.8225 10.8225 k = 0.5388 0.1767 0.2675 ( 9287 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9061 -10.9061 -10.8996 -10.8996 -8.3600 -8.3600 -8.3477 -8.3477 -8.3389 -8.3389 -1.5118 -1.5118 2.3628 2.3628 5.5835 5.5835 6.3981 6.3981 8.1889 8.1889 9.0774 9.0774 9.3470 9.3470 10.9510 10.9510 k = 0.5431 0.1642 0.2745 ( 9285 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9060 -10.9060 -10.8997 -10.8997 -8.3597 -8.3597 -8.3476 -8.3476 -8.3390 -8.3390 -1.5025 -1.5025 2.3876 2.3876 5.4781 5.4781 6.3145 6.3145 8.1267 8.1267 9.1837 9.1837 9.4766 9.4766 11.0864 11.0864 k = 0.5474 0.1518 0.2816 ( 9288 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9058 -10.9058 -10.8997 -10.8997 -8.3593 -8.3593 -8.3475 -8.3475 -8.3392 -8.3392 -1.4923 -1.4923 2.4148 2.4148 5.3688 5.3688 6.2335 6.2335 8.0635 8.0635 9.2956 9.2956 9.6070 9.6070 11.2256 11.2256 k = 0.5517 0.1394 0.2886 ( 9284 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9056 -10.9056 -10.8998 -10.8998 -8.3590 -8.3590 -8.3475 -8.3475 -8.3393 -8.3393 -1.4815 -1.4815 2.4446 2.4446 5.2571 5.2571 6.1553 6.1553 7.9996 7.9996 9.4124 9.4124 9.7374 9.7374 11.3644 11.3644 k = 0.5560 0.1269 0.2956 ( 9284 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9055 -10.9055 -10.8998 -10.8998 -8.3586 -8.3586 -8.3474 -8.3474 -8.3395 -8.3395 -1.4702 -1.4702 2.4768 2.4768 5.1440 5.1440 6.0800 6.0800 7.9354 7.9354 9.5335 9.5335 9.8674 9.8674 11.4951 11.4951 k = 0.5603 0.1145 0.3027 ( 9270 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6005 -39.6005 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9053 -10.9053 -10.8999 -10.8999 -8.3583 -8.3583 -8.3473 -8.3473 -8.3397 -8.3397 -1.4583 -1.4583 2.5113 2.5113 5.0306 5.0306 6.0075 6.0075 7.8713 7.8713 9.6581 9.6581 9.9968 9.9968 11.6039 11.6039 k = 0.5647 0.1020 0.3097 ( 9276 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6005 -39.6005 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9051 -10.9051 -10.8999 -10.8999 -8.3579 -8.3579 -8.3472 -8.3472 -8.3398 -8.3398 -1.4460 -1.4460 2.5482 2.5482 4.9179 4.9179 5.9378 5.9378 7.8073 7.8073 9.7856 9.7856 10.1252 10.1252 11.6700 11.6700 k = 0.5690 0.0896 0.3167 ( 9285 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6005 -39.6005 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9049 -10.9049 -10.9000 -10.9000 -8.3576 -8.3576 -8.3471 -8.3471 -8.3400 -8.3400 -1.4334 -1.4334 2.5874 2.5874 4.8066 4.8066 5.8710 5.8710 7.7437 7.7437 9.9152 9.9152 10.2524 10.2524 11.6797 11.6797 k = 0.5733 0.0771 0.3238 ( 9287 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6005 -39.6005 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9047 -10.9047 -10.9001 -10.9001 -8.3572 -8.3572 -8.3470 -8.3470 -8.3401 -8.3401 -1.4206 -1.4206 2.6287 2.6287 4.6975 4.6975 5.8070 5.8070 7.6807 7.6807 10.0461 10.0461 10.3779 10.3779 11.6429 11.6429 k = 0.5776 0.0647 0.3308 ( 9282 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6005 -39.6005 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9046 -10.9046 -10.9001 -10.9001 -8.3569 -8.3569 -8.3469 -8.3469 -8.3402 -8.3402 -1.4078 -1.4078 2.6720 2.6720 4.5913 4.5913 5.7458 5.7458 7.6183 7.6183 10.1772 10.1772 10.5008 10.5008 11.5812 11.5812 k = 0.5819 0.0523 0.3379 ( 9274 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6005 -39.6005 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9044 -10.9044 -10.9002 -10.9002 -8.3566 -8.3566 -8.3468 -8.3468 -8.3403 -8.3403 -1.3950 -1.3950 2.7173 2.7173 4.4886 4.4886 5.6874 5.6874 7.5565 7.5565 10.3072 10.3072 10.6195 10.6195 11.5113 11.5113 k = 0.5862 0.0398 0.3449 ( 9270 PWs) bands (ev): -69.5184 -69.5184 -39.6008 -39.6008 -39.6005 -39.6005 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9042 -10.9042 -10.9002 -10.9002 -8.3564 -8.3564 -8.3467 -8.3467 -8.3404 -8.3404 -1.3825 -1.3825 2.7642 2.7642 4.3901 4.3901 5.6319 5.6319 7.4956 7.4956 10.4338 10.4338 10.7306 10.7306 11.4458 11.4458 k = 0.5905 0.0274 0.3519 ( 9278 PWs) bands (ev): -69.5184 -69.5184 -39.6008 -39.6008 -39.6004 -39.6004 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9040 -10.9040 -10.9003 -10.9003 -8.3561 -8.3561 -8.3467 -8.3467 -8.3404 -8.3404 -1.3704 -1.3704 2.8127 2.8127 4.2963 4.2963 5.5792 5.5792 7.4354 7.4354 10.5532 10.5532 10.8273 10.8273 11.3985 11.3985 k = 0.5948 0.0149 0.3590 ( 9272 PWs) bands (ev): -69.5184 -69.5184 -39.6008 -39.6008 -39.6004 -39.6004 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9038 -10.9038 -10.9004 -10.9004 -8.3559 -8.3559 -8.3466 -8.3466 -8.3404 -8.3404 -1.3589 -1.3589 2.8624 2.8624 4.2078 4.2078 5.5294 5.5294 7.3762 7.3762 10.6561 10.6561 10.9016 10.9016 11.3879 11.3879 k = 0.5991 0.0025 0.3660 ( 9266 PWs) bands (ev): -69.5184 -69.5184 -39.6008 -39.6008 -39.6004 -39.6004 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9036 -10.9036 -10.9004 -10.9004 -8.3557 -8.3557 -8.3466 -8.3466 -8.3403 -8.3403 -1.3480 -1.3480 2.9128 2.9128 4.1256 4.1256 5.4825 5.4825 7.3178 7.3178 10.7213 10.7213 10.9609 10.9609 11.4281 11.4281 k = 0.6034-0.0100 0.3731 ( 9270 PWs) bands (ev): -69.5184 -69.5184 -39.6009 -39.6009 -39.6004 -39.6004 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9035 -10.9035 -10.9005 -10.9005 -8.3556 -8.3556 -8.3467 -8.3467 -8.3402 -8.3402 -1.3381 -1.3381 2.9635 2.9635 4.0503 4.0503 5.4386 5.4386 7.2605 7.2605 10.7262 10.7262 11.0339 11.0339 11.5120 11.5120 k = 0.6078-0.0224 0.3801 ( 9266 PWs) bands (ev): -69.5184 -69.5184 -39.6009 -39.6009 -39.6003 -39.6003 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9034 -10.9034 -10.9006 -10.9006 -8.3555 -8.3555 -8.3467 -8.3467 -8.3401 -8.3401 -1.3292 -1.3292 3.0136 3.0136 3.9830 3.9830 5.3976 5.3976 7.2042 7.2042 10.6847 10.6847 11.1235 11.1235 11.6216 11.6216 k = 0.6121-0.0348 0.3871 ( 9263 PWs) bands (ev): -69.5184 -69.5184 -39.6009 -39.6009 -39.6003 -39.6003 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9032 -10.9032 -10.9006 -10.9006 -8.3554 -8.3554 -8.3468 -8.3468 -8.3400 -8.3400 -1.3216 -1.3216 3.0622 3.0622 3.9250 3.9250 5.3596 5.3596 7.1489 7.1489 10.6210 10.6210 11.2166 11.2166 11.7424 11.7424 k = 0.6164-0.0473 0.3942 ( 9262 PWs) bands (ev): -69.5184 -69.5184 -39.6009 -39.6009 -39.6003 -39.6003 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9031 -10.9031 -10.9007 -10.9007 -8.3553 -8.3553 -8.3469 -8.3469 -8.3398 -8.3398 -1.3154 -1.3154 3.1078 3.1078 3.8778 3.8778 5.3247 5.3247 7.0948 7.0948 10.5477 10.5477 11.3061 11.3061 11.8643 11.8643 k = 0.6207-0.0597 0.4012 ( 9260 PWs) bands (ev): -69.5184 -69.5184 -39.6010 -39.6010 -39.6002 -39.6002 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9030 -10.9030 -10.9007 -10.9007 -8.3553 -8.3553 -8.3470 -8.3470 -8.3396 -8.3396 -1.3108 -1.3108 3.1488 3.1488 3.8434 3.8434 5.2929 5.2929 7.0418 7.0418 10.4705 10.4705 11.3886 11.3886 11.9767 11.9767 k = 0.6250-0.0722 0.4082 ( 9268 PWs) bands (ev): -69.5184 -69.5184 -39.6010 -39.6010 -39.6002 -39.6002 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9029 -10.9029 -10.9008 -10.9008 -8.3553 -8.3553 -8.3472 -8.3472 -8.3394 -8.3394 -1.3079 -1.3079 3.1833 3.1833 3.8237 3.8237 5.2642 5.2642 6.9901 6.9901 10.3923 10.3923 11.4622 11.4622 12.0680 12.0680 k = 0.6250-0.0722 0.4082 ( 9268 PWs) bands (ev): -69.5184 -69.5184 -39.6010 -39.6010 -39.6002 -39.6002 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9029 -10.9029 -10.9008 -10.9008 -8.3553 -8.3553 -8.3472 -8.3472 -8.3394 -8.3394 -1.3079 -1.3079 3.1833 3.1833 3.8237 3.8237 5.2642 5.2642 6.9901 6.9901 10.3923 10.3923 11.4622 11.4622 12.0680 12.0680 k = 0.6176-0.0679 0.4203 ( 9265 PWs) bands (ev): -69.5184 -69.5184 -39.6010 -39.6010 -39.6002 -39.6002 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9029 -10.9029 -10.9008 -10.9008 -8.3553 -8.3553 -8.3472 -8.3472 -8.3394 -8.3394 -1.3077 -1.3077 3.1843 3.1843 3.8244 3.8244 5.2529 5.2529 7.0045 7.0045 10.3940 10.3940 11.4148 11.4148 12.1169 12.1169 k = 0.6103-0.0637 0.4323 ( 9269 PWs) bands (ev): -69.5184 -69.5184 -39.6010 -39.6010 -39.6002 -39.6002 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9029 -10.9029 -10.9008 -10.9008 -8.3553 -8.3553 -8.3471 -8.3471 -8.3394 -8.3394 -1.3069 -1.3069 3.1874 3.1874 3.8267 3.8267 5.2201 5.2201 7.0463 7.0463 10.3991 10.3991 11.3017 11.3017 12.2339 12.2339 k = 0.6029-0.0594 0.4443 ( 9273 PWs) bands (ev): -69.5184 -69.5184 -39.6010 -39.6010 -39.6002 -39.6002 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9029 -10.9029 -10.9008 -10.9008 -8.3552 -8.3552 -8.3471 -8.3471 -8.3395 -8.3395 -1.3058 -1.3058 3.1925 3.1925 3.8305 3.8305 5.1691 5.1691 7.1125 7.1125 10.4073 10.4073 11.1608 11.1608 12.3783 12.3783 k = 0.5956-0.0552 0.4563 ( 9273 PWs) bands (ev): -69.5184 -69.5184 -39.6010 -39.6010 -39.6002 -39.6002 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9029 -10.9029 -10.9008 -10.9008 -8.3552 -8.3552 -8.3470 -8.3470 -8.3396 -8.3396 -1.3042 -1.3042 3.1996 3.1996 3.8358 3.8358 5.1037 5.1037 7.1991 7.1991 10.4178 10.4178 11.0100 11.0100 12.3818 12.3818 k = 0.5882-0.0509 0.4683 ( 9278 PWs) bands (ev): -69.5184 -69.5184 -39.6010 -39.6010 -39.6002 -39.6002 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9028 -10.9028 -10.9009 -10.9009 -8.3551 -8.3551 -8.3469 -8.3469 -8.3397 -8.3397 -1.3022 -1.3022 3.2087 3.2087 3.8424 3.8424 5.0280 5.0280 7.3022 7.3022 10.4285 10.4285 10.8587 10.8587 12.3051 12.3051 k = 0.5809-0.0467 0.4803 ( 9283 PWs) bands (ev): -69.5184 -69.5184 -39.6010 -39.6010 -39.6002 -39.6002 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9028 -10.9028 -10.9009 -10.9009 -8.3551 -8.3551 -8.3467 -8.3467 -8.3399 -8.3399 -1.2998 -1.2998 3.2195 3.2195 3.8504 3.8504 4.9457 4.9457 7.4182 7.4182 10.4321 10.4321 10.7173 10.7173 12.2189 12.2189 k = 0.5735-0.0425 0.4923 ( 9289 PWs) bands (ev): -69.5184 -69.5184 -39.6010 -39.6010 -39.6003 -39.6003 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9027 -10.9027 -10.9010 -10.9010 -8.3550 -8.3550 -8.3466 -8.3466 -8.3401 -8.3401 -1.2972 -1.2972 3.2320 3.2320 3.8596 3.8596 4.8598 4.8598 7.5441 7.5441 10.4003 10.4003 10.6160 10.6160 12.1267 12.1267 k = 0.5662-0.0382 0.5043 ( 9287 PWs) bands (ev): -69.5184 -69.5184 -39.6009 -39.6009 -39.6003 -39.6003 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9026 -10.9026 -10.9010 -10.9010 -8.3549 -8.3549 -8.3464 -8.3464 -8.3403 -8.3403 -1.2943 -1.2943 3.2460 3.2460 3.8698 3.8698 4.7728 4.7728 7.6776 7.6776 10.2981 10.2981 10.5907 10.5907 12.0303 12.0303 k = 0.5588-0.0340 0.5163 ( 9277 PWs) bands (ev): -69.5184 -69.5184 -39.6009 -39.6009 -39.6003 -39.6003 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9025 -10.9025 -10.9011 -10.9011 -8.3549 -8.3549 -8.3462 -8.3462 -8.3405 -8.3405 -1.2913 -1.2913 3.2612 3.2612 3.8808 3.8808 4.6868 4.6868 7.8168 7.8168 10.1585 10.1585 10.6092 10.6092 11.9313 11.9313 k = 0.5515-0.0297 0.5283 ( 9287 PWs) bands (ev): -69.5184 -69.5184 -39.6009 -39.6009 -39.6003 -39.6003 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9024 -10.9024 -10.9011 -10.9011 -8.3548 -8.3548 -8.3460 -8.3460 -8.3407 -8.3407 -1.2882 -1.2882 3.2774 3.2774 3.8922 3.8922 4.6038 4.6038 7.9601 7.9601 10.0094 10.0094 10.6445 10.6445 11.8305 11.8305 k = 0.5441-0.0255 0.5403 ( 9284 PWs) bands (ev): -69.5184 -69.5184 -39.6008 -39.6008 -39.6004 -39.6004 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9023 -10.9023 -10.9012 -10.9012 -8.3547 -8.3547 -8.3457 -8.3457 -8.3410 -8.3410 -1.2851 -1.2851 3.2941 3.2941 3.9036 3.9036 4.5259 4.5259 8.1062 8.1062 9.8582 9.8582 10.6896 10.6896 11.7288 11.7288 k = 0.5368-0.0212 0.5523 ( 9290 PWs) bands (ev): -69.5184 -69.5184 -39.6008 -39.6008 -39.6004 -39.6004 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9022 -10.9022 -10.9013 -10.9013 -8.3547 -8.3547 -8.3455 -8.3455 -8.3412 -8.3412 -1.2822 -1.2822 3.3108 3.3108 3.9142 3.9142 4.4549 4.4549 8.2539 8.2539 9.7074 9.7074 10.7426 10.7426 11.6267 11.6267 k = 0.5294-0.0170 0.5643 ( 9300 PWs) bands (ev): -69.5184 -69.5184 -39.6008 -39.6008 -39.6004 -39.6004 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9022 -10.9022 -10.9013 -10.9013 -8.3546 -8.3546 -8.3452 -8.3452 -8.3415 -8.3415 -1.2795 -1.2795 3.3269 3.3269 3.9231 3.9231 4.3932 4.3932 8.4021 8.4021 9.5580 9.5580 10.8032 10.8032 11.5248 11.5248 k = 0.5221-0.0127 0.5764 ( 9300 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6005 -39.6005 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9021 -10.9021 -10.9014 -10.9014 -8.3546 -8.3546 -8.3450 -8.3450 -8.3417 -8.3417 -1.2772 -1.2772 3.3413 3.3413 3.9294 3.9294 4.3433 4.3433 8.5498 8.5498 9.4104 9.4104 10.8714 10.8714 11.4235 11.4235 k = 0.5147-0.0085 0.5884 ( 9305 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6005 -39.6005 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9020 -10.9020 -10.9015 -10.9015 -8.3546 -8.3546 -8.3447 -8.3447 -8.3420 -8.3420 -1.2754 -1.2754 3.3530 3.3530 3.9324 3.9324 4.3072 4.3072 8.6961 8.6961 9.2651 9.2651 10.9475 10.9475 11.3229 11.3229 k = 0.5074-0.0042 0.6004 ( 9308 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9019 -10.9019 -10.9016 -10.9016 -8.3545 -8.3545 -8.3446 -8.3446 -8.3421 -8.3421 -1.2742 -1.2742 3.3608 3.3608 3.9325 3.9325 4.2861 4.2861 8.8400 8.8400 9.1223 9.1223 11.0318 11.0318 11.2235 11.2235 k = 0.5000-0.0000 0.6124 ( 9308 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9018 -10.9018 -10.9016 -10.9016 -8.3545 -8.3545 -8.3445 -8.3445 -8.3422 -8.3422 -1.2738 -1.2738 3.3636 3.3636 3.9319 3.9319 4.2795 4.2795 8.9701 8.9701 8.9927 8.9927 11.1204 11.1204 11.1298 11.1298 k = 0.5000-0.0000 0.6124 ( 9308 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9018 -10.9018 -10.9016 -10.9016 -8.3545 -8.3545 -8.3445 -8.3445 -8.3422 -8.3422 -1.2738 -1.2738 3.3636 3.3636 3.9319 3.9319 4.2795 4.2795 8.9701 8.9701 8.9927 8.9927 11.1204 11.1204 11.1298 11.1298 k = 0.5000 0.0087 0.6000 ( 9308 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9019 -10.9019 -10.9016 -10.9016 -8.3545 -8.3545 -8.3445 -8.3445 -8.3422 -8.3422 -1.2745 -1.2745 3.3558 3.3558 3.9368 3.9368 4.2880 4.2880 8.9687 8.9687 8.9902 8.9902 11.1230 11.1230 11.1350 11.1350 k = 0.5000 0.0175 0.5876 ( 9300 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9020 -10.9020 -10.9014 -10.9014 -8.3546 -8.3546 -8.3446 -8.3446 -8.3421 -8.3421 -1.2767 -1.2767 3.3337 3.3337 3.9509 3.9509 4.3129 4.3129 8.9645 8.9645 8.9828 8.9828 11.1313 11.1313 11.1499 11.1499 k = 0.5000 0.0262 0.5753 ( 9296 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9022 -10.9022 -10.9013 -10.9013 -8.3546 -8.3546 -8.3447 -8.3447 -8.3421 -8.3421 -1.2803 -1.2803 3.2997 3.2997 3.9730 3.9730 4.3527 4.3527 8.9575 8.9575 8.9709 8.9709 11.1455 11.1455 11.1740 11.1740 k = 0.5000 0.0350 0.5629 ( 9292 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9024 -10.9024 -10.9012 -10.9012 -8.3547 -8.3547 -8.3448 -8.3448 -8.3420 -8.3420 -1.2853 -1.2853 3.2571 3.2571 4.0019 4.0019 4.4053 4.4053 8.9479 8.9479 8.9549 8.9549 11.1651 11.1651 11.2068 11.2068 k = 0.5000 0.0437 0.5505 ( 9294 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9025 -10.9025 -10.9011 -10.9011 -8.3547 -8.3547 -8.3449 -8.3449 -8.3419 -8.3419 -1.2915 -1.2915 3.2087 3.2087 4.0369 4.0369 4.4685 4.4685 8.9337 8.9337 8.9373 8.9373 11.1896 11.1896 11.2476 11.2476 k = 0.5000 0.0525 0.5381 ( 9290 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9027 -10.9027 -10.9010 -10.9010 -8.3548 -8.3548 -8.3451 -8.3451 -8.3418 -8.3418 -1.2990 -1.2990 3.1566 3.1566 4.0778 4.0778 4.5404 4.5404 8.9111 8.9111 8.9228 8.9228 11.2181 11.2181 11.2959 11.2959 k = 0.5000 0.0612 0.5258 ( 9288 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9029 -10.9029 -10.9009 -10.9009 -8.3549 -8.3549 -8.3452 -8.3452 -8.3417 -8.3417 -1.3076 -1.3076 3.1024 3.1024 4.1243 4.1243 4.6193 4.6193 8.8854 8.8854 8.9069 8.9069 11.2495 11.2495 11.3507 11.3507 k = 0.5000 0.0700 0.5134 ( 9294 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9031 -10.9031 -10.9008 -10.9008 -8.3551 -8.3551 -8.3454 -8.3454 -8.3416 -8.3416 -1.3173 -1.3173 3.0473 3.0473 4.1765 4.1765 4.7037 4.7037 8.8577 8.8577 8.8896 8.8896 11.2821 11.2821 11.4113 11.4113 k = 0.5000 0.0787 0.5010 ( 9294 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9033 -10.9033 -10.9007 -10.9007 -8.3552 -8.3552 -8.3456 -8.3456 -8.3415 -8.3415 -1.3278 -1.3278 2.9922 2.9922 4.2342 4.2342 4.7928 4.7928 8.8285 8.8285 8.8711 8.8711 11.3135 11.3135 11.4766 11.4766 k = 0.5000 0.0875 0.4887 ( 9298 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9035 -10.9035 -10.9006 -10.9006 -8.3554 -8.3554 -8.3458 -8.3458 -8.3413 -8.3413 -1.3392 -1.3392 2.9376 2.9376 4.2974 4.2974 4.8858 4.8858 8.7984 8.7984 8.8515 8.8515 11.3401 11.3401 11.5452 11.5452 k = 0.5000 0.0962 0.4763 ( 9304 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9037 -10.9037 -10.9005 -10.9005 -8.3556 -8.3556 -8.3460 -8.3460 -8.3412 -8.3412 -1.3512 -1.3512 2.8839 2.8839 4.3658 4.3658 4.9819 4.9819 8.7679 8.7679 8.8313 8.8313 11.3561 11.3561 11.6156 11.6156 k = 0.5000 0.1050 0.4639 ( 9286 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9039 -10.9039 -10.9004 -10.9004 -8.3559 -8.3559 -8.3462 -8.3462 -8.3410 -8.3410 -1.3637 -1.3637 2.8316 2.8316 4.4393 4.4393 5.0807 5.0807 8.7376 8.7376 8.8105 8.8105 11.3528 11.3528 11.6856 11.6856 k = 0.5000 0.1137 0.4515 ( 9280 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9041 -10.9041 -10.9003 -10.9003 -8.3562 -8.3562 -8.3464 -8.3464 -8.3409 -8.3409 -1.3767 -1.3767 2.7809 2.7809 4.5177 4.5177 5.1818 5.1818 8.7078 8.7078 8.7896 8.7896 11.3198 11.3198 11.7525 11.7525 k = 0.5000 0.1225 0.4392 ( 9272 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9043 -10.9043 -10.9002 -10.9002 -8.3564 -8.3564 -8.3465 -8.3465 -8.3407 -8.3407 -1.3899 -1.3899 2.7320 2.7320 4.6007 4.6007 5.2848 5.2848 8.6789 8.6789 8.7686 8.7686 11.2485 11.2485 11.8117 11.8117 k = 0.5000 0.1312 0.4268 ( 9280 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9045 -10.9045 -10.9002 -10.9002 -8.3568 -8.3568 -8.3467 -8.3467 -8.3405 -8.3405 -1.4032 -1.4032 2.6850 2.6850 4.6880 4.6880 5.3892 5.3892 8.6513 8.6513 8.7478 8.7478 11.1388 11.1388 11.8559 11.8559 k = 0.5000 0.1400 0.4144 ( 9286 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9047 -10.9047 -10.9001 -10.9001 -8.3571 -8.3571 -8.3469 -8.3469 -8.3403 -8.3403 -1.4165 -1.4165 2.6401 2.6401 4.7792 4.7792 5.4949 5.4949 8.6254 8.6254 8.7274 8.7274 10.9984 10.9984 11.8721 11.8721 k = 0.5000 0.1487 0.4021 ( 9286 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9049 -10.9049 -10.9000 -10.9000 -8.3574 -8.3574 -8.3470 -8.3470 -8.3401 -8.3401 -1.4298 -1.4298 2.5974 2.5974 4.8739 4.8739 5.6015 5.6015 8.6014 8.6014 8.7075 8.7075 10.8372 10.8372 11.8431 11.8431 k = 0.5000 0.1575 0.3897 ( 9278 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9051 -10.9051 -10.9000 -10.9000 -8.3578 -8.3578 -8.3471 -8.3471 -8.3399 -8.3399 -1.4428 -1.4428 2.5570 2.5570 4.9717 4.9717 5.7087 5.7087 8.5796 8.5796 8.6882 8.6882 10.6634 10.6634 11.7638 11.7638 k = 0.5000 0.1662 0.3773 ( 9272 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9053 -10.9053 -10.8999 -10.8999 -8.3582 -8.3582 -8.3472 -8.3472 -8.3398 -8.3398 -1.4555 -1.4555 2.5190 2.5190 5.0720 5.0720 5.8161 5.8161 8.5604 8.5604 8.6697 8.6697 10.4826 10.4826 11.6490 11.6490 k = 0.5000 0.1750 0.3649 ( 9280 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9054 -10.9054 -10.8998 -10.8998 -8.3585 -8.3585 -8.3473 -8.3473 -8.3396 -8.3396 -1.4677 -1.4677 2.4833 2.4833 5.1741 5.1741 5.9235 5.9235 8.5439 8.5439 8.6521 8.6521 10.2985 10.2985 11.5162 11.5162 k = 0.5000 0.1837 0.3526 ( 9278 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9056 -10.9056 -10.8998 -10.8998 -8.3589 -8.3589 -8.3474 -8.3474 -8.3394 -8.3394 -1.4795 -1.4795 2.4502 2.4502 5.2773 5.2773 6.0304 6.0304 8.5303 8.5303 8.6356 8.6356 10.1135 10.1135 11.3760 11.3760 k = 0.5000 0.1925 0.3402 ( 9286 PWs) bands (ev): -69.5184 -69.5184 -39.6006 -39.6006 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9058 -10.9058 -10.8997 -10.8997 -8.3593 -8.3593 -8.3475 -8.3475 -8.3392 -8.3392 -1.4906 -1.4906 2.4195 2.4195 5.3807 5.3807 6.1367 6.1367 8.5199 8.5199 8.6201 8.6201 9.9297 9.9297 11.2345 11.2345 k = 0.5000 0.2012 0.3278 ( 9288 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9059 -10.9059 -10.8997 -10.8997 -8.3596 -8.3596 -8.3476 -8.3476 -8.3391 -8.3391 -1.5010 -1.5010 2.3914 2.3914 5.4833 5.4833 6.2419 6.2419 8.5128 8.5128 8.6059 8.6059 9.7485 9.7485 11.0951 11.0951 k = 0.5000 0.2099 0.3155 ( 9298 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9061 -10.9061 -10.8997 -10.8997 -8.3599 -8.3599 -8.3477 -8.3477 -8.3389 -8.3389 -1.5106 -1.5106 2.3659 2.3659 5.5837 5.5837 6.3457 6.3457 8.5088 8.5088 8.5929 8.5929 9.5713 9.5713 10.9602 10.9602 k = 0.5000 0.2187 0.3031 ( 9290 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9062 -10.9062 -10.8996 -10.8996 -8.3602 -8.3602 -8.3477 -8.3477 -8.3388 -8.3388 -1.5194 -1.5194 2.3430 2.3430 5.6806 5.6806 6.4476 6.4476 8.5079 8.5079 8.5813 8.5813 9.3997 9.3997 10.8318 10.8318 k = 0.5000 0.2274 0.2907 ( 9288 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9063 -10.9063 -10.8996 -10.8996 -8.3605 -8.3605 -8.3478 -8.3478 -8.3386 -8.3386 -1.5273 -1.5273 2.3228 2.3228 5.7723 5.7723 6.5470 6.5470 8.5097 8.5097 8.5712 8.5712 9.2352 9.2352 10.7116 10.7116 k = 0.5000 0.2362 0.2784 ( 9296 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9064 -10.9064 -10.8996 -10.8996 -8.3608 -8.3608 -8.3478 -8.3478 -8.3385 -8.3385 -1.5342 -1.5342 2.3052 2.3052 5.8570 5.8570 6.6432 6.6432 8.5134 8.5134 8.5629 8.5629 9.0801 9.0801 10.6013 10.6013 k = 0.5000 0.2449 0.2660 ( 9290 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9065 -10.9065 -10.8995 -10.8995 -8.3610 -8.3610 -8.3478 -8.3478 -8.3384 -8.3384 -1.5402 -1.5402 2.2903 2.2903 5.9328 5.9328 6.7346 6.7346 8.5179 8.5179 8.5566 8.5566 8.9370 8.9370 10.5030 10.5030 k = 0.5000 0.2537 0.2536 ( 9300 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9066 -10.9066 -10.8995 -10.8995 -8.3612 -8.3612 -8.3479 -8.3479 -8.3383 -8.3383 -1.5451 -1.5451 2.2781 2.2781 5.9978 5.9978 6.8190 6.8190 8.5213 8.5213 8.5525 8.5525 8.8102 8.8102 10.4185 10.4185 k = 0.5000 0.2624 0.2412 ( 9302 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9067 -10.9067 -10.8995 -10.8995 -8.3613 -8.3613 -8.3479 -8.3479 -8.3383 -8.3383 -1.5490 -1.5490 2.2686 2.2686 6.0503 6.0503 6.8931 6.8931 8.5219 8.5219 8.5492 8.5492 8.7061 8.7061 10.3499 10.3499 k = 0.5000 0.2712 0.2289 ( 9294 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9067 -10.9067 -10.8995 -10.8995 -8.3614 -8.3614 -8.3479 -8.3479 -8.3382 -8.3382 -1.5517 -1.5517 2.2618 2.2618 6.0888 6.0888 6.9521 6.9521 8.5176 8.5176 8.5419 8.5419 8.6358 8.6358 10.2992 10.2992 k = 0.5000 0.2799 0.2165 ( 9294 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9067 -10.9067 -10.8995 -10.8995 -8.3615 -8.3615 -8.3479 -8.3479 -8.3382 -8.3382 -1.5534 -1.5534 2.2577 2.2577 6.1124 6.1124 6.9908 6.9908 8.5037 8.5037 8.5332 8.5332 8.6062 8.6062 10.2680 10.2680 k = 0.5000 0.2887 0.2041 ( 9264 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9067 -10.9067 -10.8995 -10.8995 -8.3615 -8.3615 -8.3479 -8.3479 -8.3382 -8.3382 -1.5540 -1.5540 2.2563 2.2563 6.1203 6.1203 7.0043 7.0043 8.4942 8.4942 8.5309 8.5309 8.6002 8.6002 10.2574 10.2574 k = 0.5000 0.2887 0.2041 ( 9264 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9067 -10.9067 -10.8995 -10.8995 -8.3615 -8.3615 -8.3479 -8.3479 -8.3382 -8.3382 -1.5540 -1.5540 2.2563 2.2563 6.1203 6.1203 7.0043 7.0043 8.4942 8.4942 8.5309 8.5309 8.6002 8.6002 10.2574 10.2574 k = 0.4957 0.2862 0.2182 ( 9294 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9067 -10.9067 -10.8995 -10.8995 -8.3615 -8.3615 -8.3479 -8.3479 -8.3382 -8.3382 -1.5534 -1.5534 2.2576 2.2576 6.1126 6.1126 6.9911 6.9911 8.5033 8.5033 8.5335 8.5335 8.6059 8.6059 10.2677 10.2677 k = 0.4914 0.2837 0.2323 ( 9306 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9067 -10.9067 -10.8995 -10.8995 -8.3614 -8.3614 -8.3479 -8.3479 -8.3382 -8.3382 -1.5518 -1.5518 2.2616 2.2616 6.0897 6.0897 6.9536 6.9536 8.5075 8.5075 8.5554 8.5554 8.6303 8.6303 10.2980 10.2980 k = 0.4871 0.2812 0.2464 ( 9300 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9067 -10.9067 -10.8995 -10.8995 -8.3613 -8.3613 -8.3479 -8.3479 -8.3383 -8.3383 -1.5491 -1.5491 2.2682 2.2682 6.0522 6.0522 6.8962 6.8962 8.4876 8.4876 8.6022 8.6022 8.6830 8.6830 10.3474 10.3474 k = 0.4828 0.2787 0.2604 ( 9302 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9066 -10.9066 -10.8995 -10.8995 -8.3612 -8.3612 -8.3479 -8.3479 -8.3383 -8.3383 -1.5454 -1.5454 2.2775 2.2775 6.0009 6.0009 6.8246 6.8246 8.4539 8.4539 8.6594 8.6594 8.7630 8.7630 10.4143 10.4143 k = 0.4784 0.2762 0.2745 ( 9291 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9065 -10.9065 -10.8995 -10.8995 -8.3610 -8.3610 -8.3478 -8.3478 -8.3384 -8.3384 -1.5406 -1.5406 2.2893 2.2893 5.9371 5.9371 6.7440 6.7440 8.4111 8.4111 8.7254 8.7254 8.8623 8.8623 10.4970 10.4970 k = 0.4741 0.2737 0.2886 ( 9291 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9065 -10.9065 -10.8996 -10.8996 -8.3608 -8.3608 -8.3478 -8.3478 -8.3385 -8.3385 -1.5348 -1.5348 2.3038 2.3038 5.8619 5.8619 6.6585 6.6585 8.3616 8.3616 8.8008 8.8008 8.9742 8.9742 10.5937 10.5937 k = 0.4698 0.2713 0.3027 ( 9287 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9063 -10.9063 -10.8996 -10.8996 -8.3606 -8.3606 -8.3478 -8.3478 -8.3386 -8.3386 -1.5281 -1.5281 2.3209 2.3209 5.7769 5.7769 6.5711 6.5711 8.3072 8.3072 8.8851 8.8851 9.0941 9.0941 10.7028 10.7028 k = 0.4655 0.2688 0.3167 ( 9285 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9062 -10.9062 -10.8996 -10.8996 -8.3603 -8.3603 -8.3477 -8.3477 -8.3387 -8.3387 -1.5204 -1.5204 2.3406 2.3406 5.6836 5.6836 6.4839 6.4839 8.2493 8.2493 8.9776 8.9776 9.2190 9.2190 10.8225 10.8225 k = 0.4612 0.2663 0.3308 ( 9287 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9061 -10.9061 -10.8996 -10.8996 -8.3600 -8.3600 -8.3477 -8.3477 -8.3389 -8.3389 -1.5118 -1.5118 2.3628 2.3628 5.5835 5.5835 6.3981 6.3981 8.1889 8.1889 9.0774 9.0774 9.3470 9.3470 10.9510 10.9510 k = 0.4569 0.2638 0.3449 ( 9285 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9060 -10.9060 -10.8997 -10.8997 -8.3597 -8.3597 -8.3476 -8.3476 -8.3390 -8.3390 -1.5025 -1.5025 2.3876 2.3876 5.4781 5.4781 6.3145 6.3145 8.1267 8.1267 9.1837 9.1837 9.4766 9.4766 11.0864 11.0864 k = 0.4526 0.2613 0.3590 ( 9288 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9058 -10.9058 -10.8997 -10.8997 -8.3593 -8.3593 -8.3475 -8.3475 -8.3392 -8.3392 -1.4923 -1.4923 2.4148 2.4148 5.3688 5.3688 6.2335 6.2335 8.0635 8.0635 9.2956 9.2956 9.6070 9.6070 11.2256 11.2256 k = 0.4483 0.2588 0.3731 ( 9284 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9056 -10.9056 -10.8998 -10.8998 -8.3590 -8.3590 -8.3475 -8.3475 -8.3393 -8.3393 -1.4815 -1.4815 2.4446 2.4446 5.2571 5.2571 6.1553 6.1553 7.9996 7.9996 9.4124 9.4124 9.7374 9.7374 11.3644 11.3644 k = 0.4440 0.2563 0.3871 ( 9284 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6006 -39.6006 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9055 -10.9055 -10.8998 -10.8998 -8.3586 -8.3586 -8.3474 -8.3474 -8.3395 -8.3395 -1.4702 -1.4702 2.4768 2.4768 5.1440 5.1440 6.0800 6.0800 7.9354 7.9354 9.5335 9.5335 9.8674 9.8674 11.4951 11.4951 k = 0.4397 0.2538 0.4012 ( 9270 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6005 -39.6005 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9053 -10.9053 -10.8999 -10.8999 -8.3583 -8.3583 -8.3473 -8.3473 -8.3397 -8.3397 -1.4583 -1.4583 2.5113 2.5113 5.0306 5.0306 6.0075 6.0075 7.8712 7.8712 9.6581 9.6581 9.9968 9.9968 11.6039 11.6039 k = 0.4353 0.2513 0.4153 ( 9276 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6005 -39.6005 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9051 -10.9051 -10.8999 -10.8999 -8.3579 -8.3579 -8.3472 -8.3472 -8.3398 -8.3398 -1.4460 -1.4460 2.5482 2.5482 4.9179 4.9179 5.9378 5.9378 7.8073 7.8073 9.7856 9.7856 10.1252 10.1252 11.6700 11.6700 k = 0.4310 0.2489 0.4294 ( 9285 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6005 -39.6005 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9049 -10.9049 -10.9000 -10.9000 -8.3576 -8.3576 -8.3471 -8.3471 -8.3400 -8.3400 -1.4334 -1.4334 2.5874 2.5874 4.8066 4.8066 5.8710 5.8710 7.7437 7.7437 9.9152 9.9152 10.2524 10.2524 11.6797 11.6797 k = 0.4267 0.2464 0.4434 ( 9287 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6005 -39.6005 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9047 -10.9047 -10.9001 -10.9001 -8.3572 -8.3572 -8.3470 -8.3470 -8.3401 -8.3401 -1.4206 -1.4206 2.6287 2.6287 4.6975 4.6975 5.8070 5.8070 7.6807 7.6807 10.0461 10.0461 10.3779 10.3779 11.6429 11.6429 k = 0.4224 0.2439 0.4575 ( 9282 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6005 -39.6005 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9046 -10.9046 -10.9001 -10.9001 -8.3569 -8.3569 -8.3469 -8.3469 -8.3402 -8.3402 -1.4078 -1.4078 2.6720 2.6720 4.5913 4.5913 5.7458 5.7458 7.6183 7.6183 10.1772 10.1772 10.5008 10.5008 11.5812 11.5812 k = 0.4181 0.2414 0.4716 ( 9274 PWs) bands (ev): -69.5184 -69.5184 -39.6007 -39.6007 -39.6005 -39.6005 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9044 -10.9044 -10.9002 -10.9002 -8.3566 -8.3566 -8.3468 -8.3468 -8.3403 -8.3403 -1.3950 -1.3950 2.7173 2.7173 4.4886 4.4886 5.6874 5.6874 7.5565 7.5565 10.3072 10.3072 10.6195 10.6195 11.5113 11.5113 k = 0.4138 0.2389 0.4857 ( 9270 PWs) bands (ev): -69.5184 -69.5184 -39.6008 -39.6008 -39.6005 -39.6005 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9042 -10.9042 -10.9002 -10.9002 -8.3564 -8.3564 -8.3467 -8.3467 -8.3404 -8.3404 -1.3825 -1.3825 2.7642 2.7642 4.3901 4.3901 5.6319 5.6319 7.4956 7.4956 10.4338 10.4338 10.7306 10.7306 11.4458 11.4458 k = 0.4095 0.2364 0.4998 ( 9278 PWs) bands (ev): -69.5184 -69.5184 -39.6008 -39.6008 -39.6004 -39.6004 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9040 -10.9040 -10.9003 -10.9003 -8.3561 -8.3561 -8.3467 -8.3467 -8.3404 -8.3404 -1.3704 -1.3704 2.8127 2.8127 4.2963 4.2963 5.5792 5.5792 7.4354 7.4354 10.5532 10.5532 10.8273 10.8273 11.3985 11.3985 k = 0.4052 0.2339 0.5138 ( 9272 PWs) bands (ev): -69.5184 -69.5184 -39.6008 -39.6008 -39.6004 -39.6004 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9038 -10.9038 -10.9004 -10.9004 -8.3559 -8.3559 -8.3466 -8.3466 -8.3404 -8.3404 -1.3589 -1.3589 2.8624 2.8624 4.2078 4.2078 5.5294 5.5294 7.3762 7.3762 10.6561 10.6561 10.9016 10.9016 11.3879 11.3879 k = 0.4009 0.2314 0.5279 ( 9266 PWs) bands (ev): -69.5184 -69.5184 -39.6008 -39.6008 -39.6004 -39.6004 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9037 -10.9037 -10.9004 -10.9004 -8.3557 -8.3557 -8.3466 -8.3466 -8.3403 -8.3403 -1.3480 -1.3480 2.9128 2.9128 4.1256 4.1256 5.4825 5.4825 7.3178 7.3178 10.7213 10.7213 10.9609 10.9609 11.4281 11.4281 k = 0.3966 0.2289 0.5420 ( 9270 PWs) bands (ev): -69.5184 -69.5184 -39.6009 -39.6009 -39.6004 -39.6004 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9035 -10.9035 -10.9005 -10.9005 -8.3556 -8.3556 -8.3467 -8.3467 -8.3402 -8.3402 -1.3381 -1.3381 2.9635 2.9635 4.0503 4.0503 5.4386 5.4386 7.2605 7.2605 10.7262 10.7262 11.0339 11.0339 11.5120 11.5120 k = 0.3922 0.2265 0.5561 ( 9266 PWs) bands (ev): -69.5184 -69.5184 -39.6009 -39.6009 -39.6003 -39.6003 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9034 -10.9034 -10.9006 -10.9006 -8.3555 -8.3555 -8.3467 -8.3467 -8.3401 -8.3401 -1.3292 -1.3292 3.0136 3.0136 3.9830 3.9830 5.3976 5.3976 7.2042 7.2042 10.6847 10.6847 11.1235 11.1235 11.6216 11.6216 k = 0.3879 0.2240 0.5701 ( 9263 PWs) bands (ev): -69.5184 -69.5184 -39.6009 -39.6009 -39.6003 -39.6003 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9032 -10.9032 -10.9006 -10.9006 -8.3554 -8.3554 -8.3468 -8.3468 -8.3400 -8.3400 -1.3216 -1.3216 3.0622 3.0622 3.9250 3.9250 5.3596 5.3596 7.1489 7.1489 10.6210 10.6210 11.2166 11.2166 11.7424 11.7424 k = 0.3836 0.2215 0.5842 ( 9262 PWs) bands (ev): -69.5184 -69.5184 -39.6009 -39.6009 -39.6003 -39.6003 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9031 -10.9031 -10.9007 -10.9007 -8.3553 -8.3553 -8.3469 -8.3469 -8.3398 -8.3398 -1.3154 -1.3154 3.1078 3.1078 3.8778 3.8778 5.3247 5.3247 7.0948 7.0948 10.5477 10.5477 11.3061 11.3061 11.8643 11.8643 k = 0.3793 0.2190 0.5983 ( 9260 PWs) bands (ev): -69.5184 -69.5184 -39.6010 -39.6010 -39.6002 -39.6002 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9030 -10.9030 -10.9007 -10.9007 -8.3553 -8.3553 -8.3470 -8.3470 -8.3396 -8.3396 -1.3108 -1.3108 3.1488 3.1488 3.8434 3.8434 5.2929 5.2929 7.0418 7.0418 10.4705 10.4705 11.3886 11.3886 11.9767 11.9767 k = 0.3750 0.2165 0.6124 ( 9268 PWs) bands (ev): -69.5184 -69.5184 -39.6010 -39.6010 -39.6002 -39.6002 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9029 -10.9029 -10.9008 -10.9008 -8.3553 -8.3553 -8.3472 -8.3472 -8.3394 -8.3394 -1.3079 -1.3079 3.1833 3.1833 3.8237 3.8237 5.2642 5.2642 6.9901 6.9901 10.3923 10.3923 11.4622 11.4622 12.0680 12.0680 k = 0.6250-0.0722 0.4082 ( 9268 PWs) bands (ev): -69.5184 -69.5184 -39.6010 -39.6010 -39.6002 -39.6002 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9029 -10.9029 -10.9008 -10.9008 -8.3553 -8.3553 -8.3472 -8.3472 -8.3394 -8.3394 -1.3079 -1.3079 3.1833 3.1833 3.8237 3.8237 5.2642 5.2642 6.9901 6.9901 10.3923 10.3923 11.4622 11.4622 12.0680 12.0680 k = 0.6176-0.0849 0.4082 ( 9270 PWs) bands (ev): -69.5184 -69.5184 -39.6011 -39.6011 -39.6001 -39.6001 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9028 -10.9028 -10.9009 -10.9009 -8.3553 -8.3553 -8.3475 -8.3475 -8.3390 -8.3390 -1.3052 -1.3052 3.2358 3.2358 3.8072 3.8072 5.2192 5.2192 6.9018 6.9018 10.2602 10.2602 11.5816 11.5816 12.2026 12.2026 k = 0.6103-0.0976 0.4082 ( 9282 PWs) bands (ev): -69.5184 -69.5184 -39.6011 -39.6011 -39.6001 -39.6001 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9027 -10.9027 -10.9009 -10.9009 -8.3553 -8.3553 -8.3477 -8.3477 -8.3386 -8.3386 -1.3036 -1.3036 3.2868 3.2868 3.7994 3.7994 5.1770 5.1770 6.8108 6.8108 10.1324 10.1324 11.7040 11.7040 12.3412 12.3412 k = 0.6029-0.1104 0.4082 ( 9284 PWs) bands (ev): -69.5184 -69.5184 -39.6012 -39.6012 -39.6000 -39.6000 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9026 -10.9026 -10.9010 -10.9010 -8.3554 -8.3554 -8.3480 -8.3480 -8.3382 -8.3382 -1.3029 -1.3029 3.3331 3.3331 3.8031 3.8031 5.1377 5.1377 6.7171 6.7171 10.0107 10.0107 11.8282 11.8282 12.4828 12.4828 k = 0.5956-0.1231 0.4082 ( 9288 PWs) bands (ev): -69.5184 -69.5184 -39.6013 -39.6013 -39.6000 -39.6000 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9026 -10.9026 -10.9011 -10.9011 -8.3555 -8.3555 -8.3483 -8.3483 -8.3379 -8.3379 -1.3031 -1.3031 3.3711 3.3711 3.8216 3.8216 5.1012 5.1012 6.6205 6.6205 9.8960 9.8960 11.9534 11.9534 12.6271 12.6271 k = 0.5882-0.1358 0.4082 ( 9274 PWs) bands (ev): -69.5184 -69.5184 -39.6013 -39.6013 -39.5999 -39.5999 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9025 -10.9025 -10.9012 -10.9012 -8.3555 -8.3555 -8.3485 -8.3485 -8.3375 -8.3375 -1.3039 -1.3039 3.3982 3.3982 3.8569 3.8569 5.0677 5.0677 6.5211 6.5211 9.7891 9.7891 12.0789 12.0789 12.7735 12.7735 k = 0.5809-0.1486 0.4082 ( 9266 PWs) bands (ev): -69.5184 -69.5184 -39.6014 -39.6014 -39.5998 -39.5998 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9024 -10.9024 -10.9012 -10.9012 -8.3556 -8.3556 -8.3487 -8.3487 -8.3372 -8.3372 -1.3052 -1.3052 3.4144 3.4144 3.9089 3.9089 5.0374 5.0374 6.4189 6.4189 9.6904 9.6904 12.2040 12.2040 12.9217 12.9217 k = 0.5735-0.1613 0.4082 ( 9262 PWs) bands (ev): -69.5184 -69.5184 -39.6014 -39.6014 -39.5998 -39.5998 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9023 -10.9023 -10.9013 -10.9013 -8.3557 -8.3557 -8.3490 -8.3490 -8.3369 -8.3369 -1.3068 -1.3068 3.4215 3.4215 3.9749 3.9749 5.0104 5.0104 6.3141 6.3141 9.6001 9.6001 12.3277 12.3277 13.0712 13.0712 k = 0.5662-0.1741 0.4082 ( 9274 PWs) bands (ev): -69.5184 -69.5184 -39.6014 -39.6014 -39.5998 -39.5998 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9023 -10.9023 -10.9013 -10.9013 -8.3558 -8.3558 -8.3491 -8.3491 -8.3366 -8.3366 -1.3087 -1.3087 3.4225 3.4225 4.0514 4.0514 4.9870 4.9870 6.2069 6.2069 9.5186 9.5186 12.4492 12.4492 13.2214 13.2214 k = 0.5588-0.1868 0.4082 ( 9270 PWs) bands (ev): -69.5184 -69.5184 -39.6015 -39.6015 -39.5997 -39.5997 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9023 -10.9023 -10.9014 -10.9014 -8.3559 -8.3559 -8.3493 -8.3493 -8.3363 -8.3363 -1.3107 -1.3107 3.4198 3.4198 4.1352 4.1352 4.9676 4.9676 6.0976 6.0976 9.4457 9.4457 12.5672 12.5672 13.3716 13.3716 k = 0.5515-0.1995 0.4082 ( 9274 PWs) bands (ev): -69.5184 -69.5184 -39.6015 -39.6015 -39.5997 -39.5997 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9022 -10.9022 -10.9014 -10.9014 -8.3560 -8.3560 -8.3494 -8.3494 -8.3361 -8.3361 -1.3128 -1.3128 3.4152 3.4152 4.2234 4.2234 4.9529 4.9529 5.9868 5.9868 9.3817 9.3817 12.6802 12.6802 13.5210 13.5210 k = 0.5441-0.2123 0.4082 ( 9282 PWs) bands (ev): -69.5184 -69.5184 -39.6015 -39.6015 -39.5997 -39.5997 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9022 -10.9022 -10.9014 -10.9014 -8.3562 -8.3562 -8.3496 -8.3496 -8.3359 -8.3359 -1.3147 -1.3147 3.4098 3.4098 4.3130 4.3130 4.9439 4.9439 5.8750 5.8750 9.3264 9.3264 12.7864 12.7864 13.6682 13.6682 k = 0.5368-0.2250 0.4082 ( 9288 PWs) bands (ev): -69.5184 -69.5184 -39.6016 -39.6016 -39.5996 -39.5996 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9022 -10.9022 -10.9014 -10.9014 -8.3563 -8.3563 -8.3497 -8.3497 -8.3357 -8.3357 -1.3165 -1.3165 3.4043 3.4043 4.4007 4.4007 4.9425 4.9425 5.7630 5.7630 9.2798 9.2798 12.8836 12.8836 13.8113 13.8113 k = 0.5294-0.2377 0.4082 ( 9308 PWs) bands (ev): -69.5184 -69.5184 -39.6016 -39.6016 -39.5996 -39.5996 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9022 -10.9022 -10.9014 -10.9014 -8.3563 -8.3563 -8.3498 -8.3498 -8.3356 -8.3356 -1.3181 -1.3181 3.3994 3.3994 4.4820 4.4820 4.9515 4.9515 5.6521 5.6521 9.2418 9.2418 12.9692 12.9692 13.9472 13.9472 k = 0.5221-0.2505 0.4082 ( 9296 PWs) bands (ev): -69.5184 -69.5184 -39.6016 -39.6016 -39.5996 -39.5996 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9022 -10.9022 -10.9014 -10.9014 -8.3564 -8.3564 -8.3498 -8.3498 -8.3355 -8.3355 -1.3194 -1.3194 3.3953 3.3953 4.5508 4.5508 4.9748 4.9748 5.5442 5.5442 9.2124 9.2124 13.0403 13.0403 14.0708 14.0708 k = 0.5147-0.2632 0.4082 ( 9296 PWs) bands (ev): -69.5184 -69.5184 -39.6016 -39.6016 -39.5996 -39.5996 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9022 -10.9022 -10.9014 -10.9014 -8.3565 -8.3565 -8.3499 -8.3499 -8.3354 -8.3354 -1.3203 -1.3203 3.3922 3.3922 4.6014 4.6014 5.0140 5.0140 5.4432 5.4432 9.1914 9.1914 13.0939 13.0939 14.1743 14.1743 k = 0.5074-0.2759 0.4082 ( 9280 PWs) bands (ev): -69.5184 -69.5184 -39.6016 -39.6016 -39.5996 -39.5996 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9022 -10.9022 -10.9014 -10.9014 -8.3565 -8.3565 -8.3499 -8.3499 -8.3353 -8.3353 -1.3209 -1.3209 3.3903 3.3903 4.6310 4.6310 5.0621 5.0621 5.3588 5.3588 9.1789 9.1789 13.1274 13.1274 14.2456 14.2456 k = 0.5000-0.2887 0.4082 ( 9272 PWs) bands (ev): -69.5184 -69.5184 -39.6016 -39.6016 -39.5996 -39.5996 -36.4723 -36.4723 -36.1841 -36.1841 -36.1841 -36.1841 -10.9022 -10.9022 -10.9014 -10.9014 -8.3565 -8.3565 -8.3499 -8.3499 -8.3353 -8.3353 -1.3211 -1.3211 3.3897 3.3897 4.6405 4.6405 5.0888 5.0888 5.3203 5.3203 9.1747 9.1747 13.1388 13.1388 14.2715 14.2715 Writing output data file Li2MgPb.save init_run : 0.26s CPU 0.40s WALL ( 1 calls) electrons : 142.19s CPU 143.91s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 142.18s CPU 143.90s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 314 calls) cegterg : 127.14s CPU 128.30s WALL ( 362 calls) Called by sum_band: Called by *egterg: h_psi : 96.18s CPU 97.37s WALL ( 5999 calls) s_psi : 2.27s CPU 2.10s WALL ( 5999 calls) g_psi : 0.32s CPU 0.31s WALL ( 5323 calls) cdiaghg : 25.53s CPU 25.54s WALL ( 5637 calls) cegterg:over : 5.34s CPU 5.38s WALL ( 5323 calls) cegterg:upda : 5.34s CPU 5.61s WALL ( 5323 calls) cegterg:last : 2.56s CPU 2.67s WALL ( 990 calls) cdiaghg:chol : 1.56s CPU 1.52s WALL ( 5637 calls) cdiaghg:inve : 0.73s CPU 0.71s WALL ( 5637 calls) cdiaghg:para : 1.46s CPU 1.51s WALL ( 11274 calls) Called by h_psi: h_psi:vloc : 90.44s CPU 91.57s WALL ( 5999 calls) h_psi:vnl : 5.39s CPU 5.48s WALL ( 5999 calls) add_vuspsi : 2.41s CPU 2.51s WALL ( 5999 calls) General routines calbec : 2.97s CPU 2.95s WALL ( 5999 calls) fft : 0.01s CPU 0.01s WALL ( 15 calls) fftw : 85.86s CPU 86.86s WALL ( 488008 calls) davcio : 0.25s CPU 0.31s WALL ( 628 calls) Parallel routines fft_scatter : 28.71s CPU 28.66s WALL ( 488023 calls) PWSCF : 2m41.23s CPU 2m57.92s WALL This run was terminated on: 19:43: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=