Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 2:44 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: ./Rb2O.save/ file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 50 29 8 1415 616 97 Max 52 30 9 1418 629 100 Sum 1813 1045 313 50989 22419 3527 bravais-lattice index = 14 lattice parameter (alat) = 9.0062 a.u. unit-cell volume = 516.5546 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.006245 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Rb 9.00 85.46780 Rb( 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 0.2340426), wk = 0.0031847 k( 24) = ( 0.2446809 -0.0000000 0.2446809), wk = 0.0031847 k( 25) = ( 0.2553191 0.0000000 0.2553192), wk = 0.0031847 k( 26) = ( 0.2659574 0.0000000 0.2659575), wk = 0.0031847 k( 27) = ( 0.2765957 0.0000000 0.2765957), wk = 0.0031847 k( 28) = ( 0.2872340 0.0000000 0.2872340), wk = 0.0031847 k( 29) = ( 0.2978723 0.0000000 0.2978723), wk = 0.0031847 k( 30) = ( 0.3085106 0.0000000 0.3085106), wk = 0.0031847 k( 31) = ( 0.3191489 0.0000000 0.3191489), wk = 0.0031847 k( 32) = ( 0.3297872 -0.0000000 0.3297872), wk = 0.0031847 k( 33) = ( 0.3404255 -0.0000000 0.3404255), wk = 0.0031847 k( 34) = ( 0.3510638 -0.0000000 0.3510638), wk = 0.0031847 k( 35) = ( 0.3617021 -0.0000000 0.3617021), wk = 0.0031847 k( 36) = ( 0.3723404 -0.0000000 0.3723404), wk = 0.0031847 k( 37) = ( 0.3829787 0.0000000 0.3829787), wk = 0.0031847 k( 38) = ( 0.3936170 0.0000000 0.3936170), wk = 0.0031847 k( 39) = ( 0.4042553 0.0000000 0.4042553), wk = 0.0031847 k( 40) = ( 0.4148936 0.0000000 0.4148936), wk = 0.0031847 k( 41) = ( 0.4255319 -0.0000000 0.4255319), wk = 0.0031847 k( 42) = ( 0.4361702 -0.0000000 0.4361702), wk = 0.0031847 k( 43) = ( 0.4468085 -0.0000000 0.4468085), wk = 0.0031847 k( 44) = ( 0.4574468 -0.0000000 0.4574468), wk = 0.0031847 k( 45) = ( 0.4680851 0.0000000 0.4680851), wk = 0.0031847 k( 46) = ( 0.4787234 -0.0000000 0.4787234), wk = 0.0031847 k( 47) = ( 0.4893617 -0.0000000 0.4893617), wk = 0.0031847 k( 48) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031847 k( 49) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031847 k( 50) = ( 0.5000000 0.0104167 0.5104167), wk = 0.0031847 k( 51) = ( 0.5000000 0.0208333 0.5208333), wk = 0.0031847 k( 52) = ( 0.5000000 0.0312500 0.5312500), wk = 0.0031847 k( 53) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0031847 k( 54) = ( 0.5000000 0.0520833 0.5520833), wk = 0.0031847 k( 55) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0031847 k( 56) = ( 0.5000000 0.0729167 0.5729167), wk = 0.0031847 k( 57) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0031847 k( 58) = ( 0.5000000 0.0937500 0.5937500), wk = 0.0031847 k( 59) = ( 0.5000000 0.1041667 0.6041667), wk = 0.0031847 k( 60) = ( 0.5000000 0.1145833 0.6145833), wk = 0.0031847 k( 61) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0031847 k( 62) = ( 0.5000000 0.1354167 0.6354167), wk = 0.0031847 k( 63) = ( 0.5000000 0.1458333 0.6458333), wk = 0.0031847 k( 64) = ( 0.5000000 0.1562500 0.6562500), wk = 0.0031847 k( 65) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0031847 k( 66) = ( 0.5000000 0.1770833 0.6770833), wk = 0.0031847 k( 67) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0031847 k( 68) = ( 0.5000000 0.1979167 0.6979167), wk = 0.0031847 k( 69) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0031847 k( 70) = ( 0.5000000 0.2187500 0.7187500), wk = 0.0031847 k( 71) = ( 0.5000000 0.2291667 0.7291667), wk = 0.0031847 k( 72) = ( 0.5000000 0.2395833 0.7395833), wk = 0.0031847 k( 73) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031847 k( 74) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031847 k( 75) = ( 0.4926471 0.2573529 0.7500000), wk = 0.0031847 k( 76) = ( 0.4852941 0.2647059 0.7500000), wk = 0.0031847 k( 77) = ( 0.4779412 0.2720588 0.7500000), wk = 0.0031847 k( 78) = ( 0.4705882 0.2794118 0.7500000), wk = 0.0031847 k( 79) = ( 0.4632353 0.2867647 0.7500000), wk = 0.0031847 k( 80) = ( 0.4558823 0.2941177 0.7500000), wk = 0.0031847 k( 81) = ( 0.4485294 0.3014706 0.7500000), wk = 0.0031847 k( 82) = ( 0.4411765 0.3088235 0.7500000), wk = 0.0031847 k( 83) = ( 0.4338235 0.3161765 0.7500000), wk = 0.0031847 k( 84) = ( 0.4264706 0.3235294 0.7500000), wk = 0.0031847 k( 85) = ( 0.4191177 0.3308823 0.7500000), wk = 0.0031847 k( 86) = ( 0.4117647 0.3382353 0.7500000), wk = 0.0031847 k( 87) = ( 0.4044118 0.3455882 0.7500000), wk = 0.0031847 k( 88) = ( 0.3970588 0.3529412 0.7500000), wk = 0.0031847 k( 89) = ( 0.3897059 0.3602941 0.7500000), wk = 0.0031847 k( 90) = ( 0.3823529 0.3676471 0.7500000), wk = 0.0031847 k( 91) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031847 k( 92) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031847 k( 93) = ( 0.3675000 0.3675000 0.7350000), wk = 0.0031847 k( 94) = ( 0.3600000 0.3600000 0.7200000), wk = 0.0031847 k( 95) = ( 0.3525000 0.3525000 0.7050000), wk = 0.0031847 k( 96) = ( 0.3450000 0.3450000 0.6900000), wk = 0.0031847 k( 97) = ( 0.3375000 0.3375000 0.6750000), wk = 0.0031847 k( 98) = ( 0.3300000 0.3300000 0.6600000), wk = 0.0031847 k( 99) = ( 0.3225000 0.3225000 0.6450000), wk = 0.0031847 k( 100) = ( 0.3150000 0.3150000 0.6300000), wk = 0.0031847 k( 101) = ( 0.3075000 0.3075000 0.6150000), wk = 0.0031847 k( 102) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0031847 k( 103) = ( 0.2925000 0.2925000 0.5850000), wk = 0.0031847 k( 104) = ( 0.2850000 0.2850000 0.5700000), wk = 0.0031847 k( 105) = ( 0.2775000 0.2775000 0.5550000), wk = 0.0031847 k( 106) = ( 0.2700000 0.2700000 0.5400000), wk = 0.0031847 k( 107) = ( 0.2625000 0.2625000 0.5250000), wk = 0.0031847 k( 108) = ( 0.2550000 0.2550000 0.5100000), wk = 0.0031847 k( 109) = ( 0.2475000 0.2475000 0.4950000), wk = 0.0031847 k( 110) = ( 0.2400000 0.2400000 0.4800000), wk = 0.0031847 k( 111) = ( 0.2325000 0.2325000 0.4650000), wk = 0.0031847 k( 112) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0031847 k( 113) = ( 0.2175000 0.2175000 0.4350000), wk = 0.0031847 k( 114) = ( 0.2100000 0.2100000 0.4200000), wk = 0.0031847 k( 115) = ( 0.2025000 0.2025000 0.4050000), wk = 0.0031847 k( 116) = ( 0.1950000 0.1950000 0.3900000), wk = 0.0031847 k( 117) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0031847 k( 118) = ( 0.1800000 0.1800000 0.3600000), wk = 0.0031847 k( 119) = ( 0.1725000 0.1725000 0.3450000), wk = 0.0031847 k( 120) = ( 0.1650000 0.1650000 0.3300000), wk = 0.0031847 k( 121) = ( 0.1575000 0.1575000 0.3150000), wk = 0.0031847 k( 122) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0031847 k( 123) = ( 0.1425000 0.1425000 0.2850000), wk = 0.0031847 k( 124) = ( 0.1350000 0.1350000 0.2700000), wk = 0.0031847 k( 125) = ( 0.1275000 0.1275000 0.2550000), wk = 0.0031847 k( 126) = ( 0.1200000 0.1200000 0.2400000), wk = 0.0031847 k( 127) = ( 0.1125000 0.1125000 0.2250000), wk = 0.0031847 k( 128) = ( 0.1050000 0.1050000 0.2100000), wk = 0.0031847 k( 129) = ( 0.0975000 0.0975000 0.1950000), wk = 0.0031847 k( 130) = ( 0.0900000 0.0900000 0.1800000), wk = 0.0031847 k( 131) = ( 0.0825000 0.0825000 0.1650000), wk = 0.0031847 k( 132) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0031847 k( 133) = ( 0.0675000 0.0675000 0.1350000), wk = 0.0031847 k( 134) = ( 0.0600000 0.0600000 0.1200000), wk = 0.0031847 k( 135) = ( 0.0525000 0.0525000 0.1050000), wk = 0.0031847 k( 136) = ( 0.0450000 0.0450000 0.0900000), wk = 0.0031847 k( 137) = ( 0.0375000 0.0375000 0.0750000), wk = 0.0031847 k( 138) = ( 0.0300000 0.0300000 0.0600000), wk = 0.0031847 k( 139) = ( 0.0225000 0.0225000 0.0450000), wk = 0.0031847 k( 140) = ( 0.0150000 0.0150000 0.0300000), wk = 0.0031847 k( 141) = ( 0.0075000 0.0075000 0.0150000), wk = 0.0031847 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 144) = ( 0.0121951 0.0121951 0.0121951), wk = 0.0031847 k( 145) = ( 0.0243902 0.0243902 0.0243902), wk = 0.0031847 k( 146) = ( 0.0365854 0.0365854 0.0365854), wk = 0.0031847 k( 147) = ( 0.0487805 0.0487805 0.0487805), wk = 0.0031847 k( 148) = ( 0.0609756 0.0609756 0.0609756), wk = 0.0031847 k( 149) = ( 0.0731707 0.0731707 0.0731707), wk = 0.0031847 k( 150) = ( 0.0853658 0.0853658 0.0853659), wk = 0.0031847 k( 151) = ( 0.0975610 0.0975610 0.0975610), wk = 0.0031847 k( 152) = ( 0.1097561 0.1097561 0.1097561), wk = 0.0031847 k( 153) = ( 0.1219512 0.1219512 0.1219512), wk = 0.0031847 k( 154) = ( 0.1341463 0.1341463 0.1341463), wk = 0.0031847 k( 155) = ( 0.1463415 0.1463415 0.1463415), wk = 0.0031847 k( 156) = ( 0.1585366 0.1585366 0.1585366), wk = 0.0031847 k( 157) = ( 0.1707317 0.1707317 0.1707317), wk = 0.0031847 k( 158) = ( 0.1829268 0.1829268 0.1829268), wk = 0.0031847 k( 159) = ( 0.1951219 0.1951220 0.1951220), wk = 0.0031847 k( 160) = ( 0.2073171 0.2073171 0.2073171), wk = 0.0031847 k( 161) = ( 0.2195122 0.2195122 0.2195122), wk = 0.0031847 k( 162) = ( 0.2317073 0.2317073 0.2317073), wk = 0.0031847 k( 163) = ( 0.2439024 0.2439024 0.2439024), wk = 0.0031847 k( 164) = ( 0.2560976 0.2560976 0.2560976), wk = 0.0031847 k( 165) = ( 0.2682927 0.2682927 0.2682927), wk = 0.0031847 k( 166) = ( 0.2804878 0.2804878 0.2804878), wk = 0.0031847 k( 167) = ( 0.2926829 0.2926829 0.2926829), wk = 0.0031847 k( 168) = ( 0.3048781 0.3048781 0.3048781), wk = 0.0031847 k( 169) = ( 0.3170732 0.3170732 0.3170732), wk = 0.0031847 k( 170) = ( 0.3292683 0.3292683 0.3292683), wk = 0.0031847 k( 171) = ( 0.3414634 0.3414634 0.3414634), wk = 0.0031847 k( 172) = ( 0.3536585 0.3536585 0.3536585), wk = 0.0031847 k( 173) = ( 0.3658537 0.3658537 0.3658537), wk = 0.0031847 k( 174) = ( 0.3780488 0.3780488 0.3780488), wk = 0.0031847 k( 175) = ( 0.3902439 0.3902439 0.3902439), wk = 0.0031847 k( 176) = ( 0.4024390 0.4024390 0.4024390), wk = 0.0031847 k( 177) = ( 0.4146341 0.4146341 0.4146342), wk = 0.0031847 k( 178) = ( 0.4268293 0.4268293 0.4268293), wk = 0.0031847 k( 179) = ( 0.4390244 0.4390244 0.4390244), wk = 0.0031847 k( 180) = ( 0.4512195 0.4512195 0.4512195), wk = 0.0031847 k( 181) = ( 0.4634146 0.4634146 0.4634146), wk = 0.0031847 k( 182) = ( 0.4756098 0.4756098 0.4756098), wk = 0.0031847 k( 183) = ( 0.4878049 0.4878049 0.4878049), wk = 0.0031847 k( 184) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 185) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 186) = ( 0.5043103 0.4913793 0.5043103), wk = 0.0031847 k( 187) = ( 0.5086207 0.4827586 0.5086207), wk = 0.0031847 k( 188) = ( 0.5129310 0.4741379 0.5129310), wk = 0.0031847 k( 189) = ( 0.5172414 0.4655172 0.5172414), wk = 0.0031847 k( 190) = ( 0.5215517 0.4568966 0.5215517), wk = 0.0031847 k( 191) = ( 0.5258621 0.4482759 0.5258621), wk = 0.0031847 k( 192) = ( 0.5301724 0.4396552 0.5301724), wk = 0.0031847 k( 193) = ( 0.5344828 0.4310345 0.5344828), wk = 0.0031847 k( 194) = ( 0.5387931 0.4224138 0.5387931), wk = 0.0031847 k( 195) = ( 0.5431035 0.4137931 0.5431035), wk = 0.0031847 k( 196) = ( 0.5474138 0.4051724 0.5474138), wk = 0.0031847 k( 197) = ( 0.5517241 0.3965517 0.5517241), wk = 0.0031847 k( 198) = ( 0.5560345 0.3879310 0.5560345), wk = 0.0031847 k( 199) = ( 0.5603448 0.3793103 0.5603448), wk = 0.0031847 k( 200) = ( 0.5646552 0.3706897 0.5646552), wk = 0.0031847 k( 201) = ( 0.5689655 0.3620690 0.5689655), wk = 0.0031847 k( 202) = ( 0.5732759 0.3534483 0.5732759), wk = 0.0031847 k( 203) = ( 0.5775862 0.3448276 0.5775862), wk = 0.0031847 k( 204) = ( 0.5818965 0.3362069 0.5818966), wk = 0.0031847 k( 205) = ( 0.5862069 0.3275862 0.5862069), wk = 0.0031847 k( 206) = ( 0.5905172 0.3189655 0.5905172), wk = 0.0031847 k( 207) = ( 0.5948276 0.3103448 0.5948276), wk = 0.0031847 k( 208) = ( 0.5991379 0.3017241 0.5991379), wk = 0.0031847 k( 209) = ( 0.6034483 0.2931034 0.6034483), wk = 0.0031847 k( 210) = ( 0.6077586 0.2844828 0.6077586), wk = 0.0031847 k( 211) = ( 0.6120690 0.2758621 0.6120690), wk = 0.0031847 k( 212) = ( 0.6163793 0.2672414 0.6163793), wk = 0.0031847 k( 213) = ( 0.6206897 0.2586207 0.6206897), wk = 0.0031847 k( 214) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031847 k( 215) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031847 k( 216) = ( 0.6176471 0.2500000 0.6323529), wk = 0.0031847 k( 217) = ( 0.6102941 0.2500000 0.6397059), wk = 0.0031847 k( 218) = ( 0.6029412 0.2500000 0.6470588), wk = 0.0031847 k( 219) = ( 0.5955882 0.2500000 0.6544118), wk = 0.0031847 k( 220) = ( 0.5882353 0.2500000 0.6617647), wk = 0.0031847 k( 221) = ( 0.5808823 0.2500000 0.6691177), wk = 0.0031847 k( 222) = ( 0.5735294 0.2500000 0.6764706), wk = 0.0031847 k( 223) = ( 0.5661765 0.2500000 0.6838235), wk = 0.0031847 k( 224) = ( 0.5588235 0.2500000 0.6911765), wk = 0.0031847 k( 225) = ( 0.5514706 0.2500000 0.6985294), wk = 0.0031847 k( 226) = ( 0.5441177 0.2500000 0.7058824), wk = 0.0031847 k( 227) = ( 0.5367647 0.2500000 0.7132353), wk = 0.0031847 k( 228) = ( 0.5294118 0.2500000 0.7205882), wk = 0.0031847 k( 229) = ( 0.5220588 0.2500000 0.7279412), wk = 0.0031847 k( 230) = ( 0.5147059 0.2500000 0.7352941), wk = 0.0031847 k( 231) = ( 0.5073529 0.2500000 0.7426471), wk = 0.0031847 k( 232) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031847 k( 233) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031847 k( 234) = ( 0.5000000 0.2575758 0.7424242), wk = 0.0031847 k( 235) = ( 0.5000000 0.2651515 0.7348485), wk = 0.0031847 k( 236) = ( 0.5000000 0.2727273 0.7272727), wk = 0.0031847 k( 237) = ( 0.5000000 0.2803030 0.7196970), wk = 0.0031847 k( 238) = ( 0.5000000 0.2878788 0.7121212), wk = 0.0031847 k( 239) = ( 0.5000000 0.2954546 0.7045455), wk = 0.0031847 k( 240) = ( 0.5000000 0.3030303 0.6969697), wk = 0.0031847 k( 241) = ( 0.5000000 0.3106061 0.6893939), wk = 0.0031847 k( 242) = ( 0.5000000 0.3181818 0.6818182), wk = 0.0031847 k( 243) = ( 0.5000000 0.3257576 0.6742424), wk = 0.0031847 k( 244) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0031847 k( 245) = ( 0.5000000 0.3409091 0.6590909), wk = 0.0031847 k( 246) = ( 0.5000000 0.3484849 0.6515152), wk = 0.0031847 k( 247) = ( 0.5000000 0.3560606 0.6439394), wk = 0.0031847 k( 248) = ( 0.5000000 0.3636364 0.6363636), wk = 0.0031847 k( 249) = ( 0.5000000 0.3712121 0.6287879), wk = 0.0031847 k( 250) = ( 0.5000000 0.3787879 0.6212121), wk = 0.0031847 k( 251) = ( 0.5000000 0.3863636 0.6136364), wk = 0.0031847 k( 252) = ( 0.5000000 0.3939394 0.6060606), wk = 0.0031847 k( 253) = ( 0.5000000 0.4015152 0.5984848), wk = 0.0031847 k( 254) = ( 0.5000000 0.4090909 0.5909091), wk = 0.0031847 k( 255) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0031847 k( 256) = ( 0.5000000 0.4242424 0.5757576), wk = 0.0031847 k( 257) = ( 0.5000000 0.4318182 0.5681818), wk = 0.0031847 k( 258) = ( 0.5000000 0.4393939 0.5606061), wk = 0.0031847 k( 259) = ( 0.5000000 0.4469697 0.5530303), wk = 0.0031847 k( 260) = ( 0.5000000 0.4545455 0.5454546), wk = 0.0031847 k( 261) = ( 0.5000000 0.4621212 0.5378788), wk = 0.0031847 k( 262) = ( 0.5000000 0.4696970 0.5303030), wk = 0.0031847 k( 263) = ( 0.5000000 0.4772727 0.5227273), wk = 0.0031847 k( 264) = ( 0.5000000 0.4848485 0.5151515), wk = 0.0031847 k( 265) = ( 0.5000000 0.4924242 0.5075758), wk = 0.0031847 k( 266) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 267) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 268) = ( 0.4956897 0.4956897 0.5086207), wk = 0.0031847 k( 269) = ( 0.4913793 0.4913793 0.5172414), wk = 0.0031847 k( 270) = ( 0.4870690 0.4870690 0.5258621), wk = 0.0031847 k( 271) = ( 0.4827586 0.4827586 0.5344828), wk = 0.0031847 k( 272) = ( 0.4784483 0.4784483 0.5431035), wk = 0.0031847 k( 273) = ( 0.4741379 0.4741379 0.5517241), wk = 0.0031847 k( 274) = ( 0.4698276 0.4698276 0.5603448), wk = 0.0031847 k( 275) = ( 0.4655172 0.4655172 0.5689655), wk = 0.0031847 k( 276) = ( 0.4612069 0.4612069 0.5775862), wk = 0.0031847 k( 277) = ( 0.4568966 0.4568966 0.5862069), wk = 0.0031847 k( 278) = ( 0.4525862 0.4525862 0.5948276), wk = 0.0031847 k( 279) = ( 0.4482759 0.4482759 0.6034483), wk = 0.0031847 k( 280) = ( 0.4439655 0.4439655 0.6120690), wk = 0.0031847 k( 281) = ( 0.4396552 0.4396552 0.6206897), wk = 0.0031847 k( 282) = ( 0.4353448 0.4353448 0.6293103), wk = 0.0031847 k( 283) = ( 0.4310345 0.4310345 0.6379310), wk = 0.0031847 k( 284) = ( 0.4267241 0.4267241 0.6465517), wk = 0.0031847 k( 285) = ( 0.4224138 0.4224138 0.6551724), wk = 0.0031847 k( 286) = ( 0.4181034 0.4181034 0.6637931), wk = 0.0031847 k( 287) = ( 0.4137931 0.4137931 0.6724138), wk = 0.0031847 k( 288) = ( 0.4094828 0.4094828 0.6810345), wk = 0.0031847 k( 289) = ( 0.4051724 0.4051724 0.6896552), wk = 0.0031847 k( 290) = ( 0.4008621 0.4008621 0.6982759), wk = 0.0031847 k( 291) = ( 0.3965517 0.3965517 0.7068966), wk = 0.0031847 k( 292) = ( 0.3922414 0.3922414 0.7155172), wk = 0.0031847 k( 293) = ( 0.3879310 0.3879310 0.7241379), wk = 0.0031847 k( 294) = ( 0.3836207 0.3836207 0.7327586), wk = 0.0031847 k( 295) = ( 0.3793103 0.3793103 0.7413793), wk = 0.0031847 k( 296) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031847 k( 297) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031847 k( 298) = ( 0.6176471 0.2352941 0.6176471), wk = 0.0031847 k( 299) = ( 0.6102941 0.2205882 0.6102941), wk = 0.0031847 k( 300) = ( 0.6029412 0.2058823 0.6029412), wk = 0.0031847 k( 301) = ( 0.5955882 0.1911765 0.5955882), wk = 0.0031847 k( 302) = ( 0.5882353 0.1764706 0.5882353), wk = 0.0031847 k( 303) = ( 0.5808823 0.1617647 0.5808824), wk = 0.0031847 k( 304) = ( 0.5735294 0.1470588 0.5735294), wk = 0.0031847 k( 305) = ( 0.5661765 0.1323529 0.5661765), wk = 0.0031847 k( 306) = ( 0.5588235 0.1176471 0.5588235), wk = 0.0031847 k( 307) = ( 0.5514706 0.1029412 0.5514706), wk = 0.0031847 k( 308) = ( 0.5441177 0.0882353 0.5441177), wk = 0.0031847 k( 309) = ( 0.5367647 0.0735294 0.5367647), wk = 0.0031847 k( 310) = ( 0.5294118 0.0588235 0.5294118), wk = 0.0031847 k( 311) = ( 0.5220588 0.0441176 0.5220588), wk = 0.0031847 k( 312) = ( 0.5147059 0.0294118 0.5147059), wk = 0.0031847 k( 313) = ( 0.5073529 0.0147059 0.5073529), wk = 0.0031847 k( 314) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031847 Dense grid: 50989 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 22419 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 168, 32) NL pseudopotentials 0.11 Mb ( 84, 82) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1416) G-vector shells 0.00 Mb ( 385) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 168, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.08 Mb ( 82, 2, 32) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./Rb2O.save/charge-density.dat Starting wfc are 40 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.8 secs Computing kpt #: 2 total cpu time spent up to now is 2.0 secs Computing kpt #: 3 total cpu time spent up to now is 2.3 secs Computing kpt #: 4 total cpu time spent up to now is 2.5 secs Computing kpt #: 5 total cpu time spent up to now is 2.7 secs Computing kpt #: 6 total cpu time spent up to now is 3.0 secs Computing kpt #: 7 total cpu time spent up to now is 3.2 secs Computing kpt #: 8 total cpu time spent up to now is 3.4 secs Computing kpt #: 9 total cpu time spent up to now is 3.7 secs Computing kpt #: 10 total cpu time spent up to now is 3.9 secs Computing kpt #: 11 total cpu time spent up to now is 4.1 secs Computing kpt #: 12 total cpu time spent up to now is 4.4 secs Computing kpt #: 13 total cpu time spent up to now is 4.6 secs Computing kpt #: 14 total cpu time spent up to now is 4.8 secs Computing kpt #: 15 total cpu time spent up to now is 5.0 secs Computing kpt #: 16 total cpu time spent up to now is 5.3 secs Computing kpt #: 17 total cpu time spent up to now is 5.5 secs Computing kpt #: 18 total cpu time spent up to now is 5.7 secs Computing kpt #: 19 total cpu time spent up to now is 6.0 secs Computing kpt #: 20 total cpu time spent up to now is 6.2 secs Computing kpt #: 21 total cpu time spent up to now is 6.4 secs Computing kpt #: 22 total cpu time spent up to now is 6.7 secs Computing kpt #: 23 total cpu time spent up to now is 6.9 secs Computing kpt #: 24 total cpu time spent up to now is 7.2 secs Computing kpt #: 25 total cpu time spent up to now is 7.5 secs Computing kpt #: 26 total cpu time spent up to now is 7.7 secs Computing kpt #: 27 total cpu time spent up to now is 8.0 secs Computing kpt #: 28 total cpu time spent up to now is 8.3 secs Computing kpt #: 29 total cpu time spent up to now is 8.7 secs Computing kpt #: 30 total cpu time spent up to now is 8.9 secs Computing kpt #: 31 total cpu time spent up to now is 9.2 secs Computing kpt #: 32 total cpu time spent up to now is 9.5 secs Computing kpt #: 33 total cpu time spent up to now is 9.7 secs Computing kpt #: 34 total cpu time spent up to now is 9.9 secs Computing kpt #: 35 total cpu time spent up to now is 10.1 secs Computing kpt #: 36 total cpu time spent up to now is 10.4 secs Computing kpt #: 37 total cpu time spent up to now is 10.6 secs Computing kpt #: 38 total cpu time spent up to now is 10.8 secs Computing kpt #: 39 total cpu time spent up to now is 11.0 secs Computing kpt #: 40 total cpu time spent up to now is 11.2 secs Computing kpt #: 41 total cpu time spent up to now is 11.5 secs Computing kpt #: 42 total cpu time spent up to now is 11.7 secs Computing kpt #: 43 total cpu time spent up to now is 11.9 secs Computing kpt #: 44 total cpu time spent up to now is 12.1 secs Computing kpt #: 45 total cpu time spent up to now is 12.3 secs Computing kpt #: 46 total cpu time spent up to now is 12.6 secs Computing kpt #: 47 total cpu time spent up to now is 12.8 secs Computing kpt #: 48 total cpu time spent up to now is 13.0 secs Computing kpt #: 49 total cpu time spent up to now is 13.2 secs Computing kpt #: 50 total cpu time spent up to now is 13.4 secs Computing kpt #: 51 total cpu time spent up to now is 13.7 secs Computing kpt #: 52 total cpu time spent up to now is 13.9 secs Computing kpt #: 53 total cpu time spent up to now is 14.1 secs Computing kpt #: 54 total cpu time spent up to now is 14.3 secs Computing kpt #: 55 total cpu time spent up to now is 14.6 secs Computing kpt #: 56 total cpu time spent up to now is 14.8 secs Computing kpt #: 57 total cpu time spent up to now is 15.0 secs Computing kpt #: 58 total cpu time spent up to now is 15.2 secs Computing kpt #: 59 total cpu time spent up to now is 15.5 secs Computing kpt #: 60 total cpu time spent up to now is 15.7 secs Computing kpt #: 61 total cpu time spent up to now is 15.9 secs Computing kpt #: 62 total cpu time spent up to now is 16.2 secs Computing kpt #: 63 total cpu time spent up to now is 16.4 secs Computing kpt #: 64 total cpu time spent up to now is 16.7 secs Computing kpt #: 65 total cpu time spent up to now is 16.9 secs Computing kpt #: 66 total cpu time spent up to now is 17.2 secs Computing kpt #: 67 total cpu time spent up to now is 17.4 secs Computing kpt #: 68 total cpu time spent up to now is 17.6 secs Computing kpt #: 69 total cpu time spent up to now is 17.8 secs Computing kpt #: 70 total cpu time spent up to now is 18.0 secs Computing kpt #: 71 total cpu time spent up to now is 18.3 secs Computing kpt #: 72 total cpu time spent up to now is 18.5 secs Computing kpt #: 73 total cpu time spent up to now is 18.7 secs Computing kpt #: 74 total cpu time spent up to now is 18.9 secs Computing kpt #: 75 total cpu time spent up to now is 19.1 secs Computing kpt #: 76 total cpu time spent up to now is 19.3 secs Computing kpt #: 77 total cpu time spent up to now is 19.5 secs Computing kpt #: 78 total cpu time spent up to now is 19.8 secs Computing kpt #: 79 total cpu time spent up to now is 20.0 secs Computing kpt #: 80 total cpu time spent up to now is 20.2 secs Computing kpt #: 81 total cpu time spent up to now is 20.4 secs Computing kpt #: 82 total cpu time spent up to now is 20.6 secs Computing kpt #: 83 total cpu time spent up to now is 20.9 secs Computing kpt #: 84 total cpu time spent up to now is 21.1 secs Computing kpt #: 85 total cpu time spent up to now is 21.4 secs Computing kpt #: 86 total cpu time spent up to now is 21.6 secs Computing kpt #: 87 total cpu time spent up to now is 21.8 secs Computing kpt #: 88 total cpu time spent up to now is 22.0 secs Computing kpt #: 89 total cpu time spent up to now is 22.3 secs Computing kpt #: 90 total cpu time spent up to now is 22.5 secs Computing kpt #: 91 total cpu time spent up to now is 22.7 secs Computing kpt #: 92 total cpu time spent up to now is 23.0 secs Computing kpt #: 93 total cpu time spent up to now is 23.2 secs Computing kpt #: 94 total cpu time spent up to now is 23.4 secs Computing kpt #: 95 total cpu time spent up to now is 23.6 secs Computing kpt #: 96 total cpu time spent up to now is 23.9 secs Computing kpt #: 97 total cpu time spent up to now is 24.1 secs Computing kpt #: 98 total cpu time spent up to now is 24.4 secs Computing kpt #: 99 total cpu time spent up to now is 24.6 secs Computing kpt #: 100 total cpu time spent up to now is 24.8 secs Computing kpt #: 101 total cpu time spent up to now is 25.1 secs Computing kpt #: 102 total cpu time spent up to now is 25.3 secs Computing kpt #: 103 total cpu time spent up to now is 25.5 secs Computing kpt #: 104 total cpu time spent up to now is 25.8 secs Computing kpt #: 105 total cpu time spent up to now is 26.0 secs Computing kpt #: 106 total cpu time spent up to now is 26.2 secs Computing kpt #: 107 total cpu time spent up to now is 26.5 secs Computing kpt #: 108 total cpu time spent up to now is 26.7 secs Computing kpt #: 109 total cpu time spent up to now is 26.9 secs Computing kpt #: 110 total cpu time spent up to now is 27.1 secs Computing kpt #: 111 total cpu time spent up to now is 27.4 secs Computing kpt #: 112 total cpu time spent up to now is 27.6 secs Computing kpt #: 113 total cpu time spent up to now is 27.8 secs Computing kpt #: 114 total cpu time spent up to now is 28.0 secs Computing kpt #: 115 total cpu time spent up to now is 28.2 secs Computing kpt #: 116 total cpu time spent up to now is 28.5 secs Computing kpt #: 117 total cpu time spent up to now is 28.7 secs Computing kpt #: 118 total cpu time spent up to now is 28.9 secs Computing kpt #: 119 total cpu time spent up to now is 29.1 secs Computing kpt #: 120 total cpu time spent up to now is 29.3 secs Computing kpt #: 121 total cpu time spent up to now is 29.5 secs Computing kpt #: 122 total cpu time spent up to now is 29.8 secs Computing kpt #: 123 total cpu time spent up to now is 30.0 secs Computing kpt #: 124 total cpu time spent up to now is 30.2 secs Computing kpt #: 125 total cpu time spent up to now is 30.4 secs Computing kpt #: 126 total cpu time spent up to now is 30.7 secs Computing kpt #: 127 total cpu time spent up to now is 30.9 secs Computing kpt #: 128 total cpu time spent up to now is 31.1 secs Computing kpt #: 129 total cpu time spent up to now is 31.3 secs Computing kpt #: 130 total cpu time spent up to now is 31.6 secs Computing kpt #: 131 total cpu time spent up to now is 31.8 secs Computing kpt #: 132 total cpu time spent up to now is 32.0 secs Computing kpt #: 133 total cpu time spent up to now is 32.3 secs Computing kpt #: 134 total cpu time spent up to now is 32.5 secs Computing kpt #: 135 total cpu time spent up to now is 32.7 secs Computing kpt #: 136 total cpu time spent up to now is 32.9 secs Computing kpt #: 137 total cpu time spent up to now is 33.2 secs Computing kpt #: 138 total cpu time spent up to now is 33.4 secs Computing kpt #: 139 total cpu time spent up to now is 33.6 secs Computing kpt #: 140 total cpu time spent up to now is 33.9 secs Computing kpt #: 141 total cpu time spent up to now is 34.1 secs Computing kpt #: 142 total cpu time spent up to now is 34.3 secs Computing kpt #: 143 total cpu time spent up to now is 34.6 secs Computing kpt #: 144 total cpu time spent up to now is 34.8 secs Computing kpt #: 145 total cpu time spent up to now is 35.1 secs Computing kpt #: 146 total cpu time spent up to now is 35.3 secs Computing kpt #: 147 total cpu time spent up to now is 35.5 secs Computing kpt #: 148 total cpu time spent up to now is 35.8 secs Computing kpt #: 149 total cpu time spent up to now is 36.0 secs Computing kpt #: 150 total cpu time spent up to now is 36.2 secs Computing kpt #: 151 total cpu time spent up to now is 36.5 secs Computing kpt #: 152 total cpu time spent up to now is 36.7 secs Computing kpt #: 153 total cpu time spent up to now is 36.9 secs Computing kpt #: 154 total cpu time spent up to now is 37.1 secs Computing kpt #: 155 total cpu time spent up to now is 37.3 secs Computing kpt #: 156 total cpu time spent up to now is 37.6 secs Computing kpt #: 157 total cpu time spent up to now is 37.8 secs Computing kpt #: 158 total cpu time spent up to now is 38.0 secs Computing kpt #: 159 total cpu time spent up to now is 38.2 secs Computing kpt #: 160 total cpu time spent up to now is 38.4 secs Computing kpt #: 161 total cpu time spent up to now is 38.7 secs Computing kpt #: 162 total cpu time spent up to now is 38.9 secs Computing kpt #: 163 total cpu time spent up to now is 39.1 secs Computing kpt #: 164 total cpu time spent up to now is 39.3 secs Computing kpt #: 165 total cpu time spent up to now is 39.5 secs Computing kpt #: 166 total cpu time spent up to now is 39.7 secs Computing kpt #: 167 total cpu time spent up to now is 39.9 secs Computing kpt #: 168 total cpu time spent up to now is 40.2 secs Computing kpt #: 169 total cpu time spent up to now is 40.4 secs Computing kpt #: 170 total cpu time spent up to now is 40.6 secs Computing kpt #: 171 total cpu time spent up to now is 40.8 secs Computing kpt #: 172 total cpu time spent up to now is 41.1 secs Computing kpt #: 173 total cpu time spent up to now is 41.3 secs Computing kpt #: 174 total cpu time spent up to now is 41.5 secs Computing kpt #: 175 total cpu time spent up to now is 41.7 secs Computing kpt #: 176 total cpu time spent up to now is 41.9 secs Computing kpt #: 177 total cpu time spent up to now is 42.2 secs Computing kpt #: 178 total cpu time spent up to now is 42.4 secs Computing kpt #: 179 total cpu time spent up to now is 42.6 secs Computing kpt #: 180 total cpu time spent up to now is 42.8 secs Computing kpt #: 181 total cpu time spent up to now is 43.0 secs Computing kpt #: 182 total cpu time spent up to now is 43.2 secs Computing kpt #: 183 total cpu time spent up to now is 43.4 secs Computing kpt #: 184 total cpu time spent up to now is 43.6 secs Computing kpt #: 185 total cpu time spent up to now is 43.8 secs Computing kpt #: 186 total cpu time spent up to now is 44.0 secs Computing kpt #: 187 total cpu time spent up to now is 44.2 secs Computing kpt #: 188 total cpu time spent up to now is 44.5 secs Computing kpt #: 189 total cpu time spent up to now is 44.7 secs Computing kpt #: 190 total cpu time spent up to now is 44.9 secs Computing kpt #: 191 total cpu time spent up to now is 45.1 secs Computing kpt #: 192 total cpu time spent up to now is 45.3 secs Computing kpt #: 193 total cpu time spent up to now is 45.5 secs Computing kpt #: 194 total cpu time spent up to now is 45.8 secs Computing kpt #: 195 total cpu time spent up to now is 46.0 secs Computing kpt #: 196 total cpu time spent up to now is 46.2 secs Computing kpt #: 197 total cpu time spent up to now is 46.4 secs Computing kpt #: 198 total cpu time spent up to now is 46.6 secs Computing kpt #: 199 total cpu time spent up to now is 46.9 secs Computing kpt #: 200 total cpu time spent up to now is 47.1 secs Computing kpt #: 201 total cpu time spent up to now is 47.3 secs Computing kpt #: 202 total cpu time spent up to now is 47.6 secs Computing kpt #: 203 total cpu time spent up to now is 47.8 secs Computing kpt #: 204 total cpu time spent up to now is 48.0 secs Computing kpt #: 205 total cpu time spent up to now is 48.2 secs Computing kpt #: 206 total cpu time spent up to now is 48.5 secs Computing kpt #: 207 total cpu time spent up to now is 48.7 secs Computing kpt #: 208 total cpu time spent up to now is 48.9 secs Computing kpt #: 209 total cpu time spent up to now is 49.2 secs Computing kpt #: 210 total cpu time spent up to now is 49.4 secs Computing kpt #: 211 total cpu time spent up to now is 49.6 secs Computing kpt #: 212 total cpu time spent up to now is 49.9 secs Computing kpt #: 213 total cpu time spent up to now is 50.1 secs Computing kpt #: 214 total cpu time spent up to now is 50.3 secs Computing kpt #: 215 total cpu time spent up to now is 50.6 secs Computing kpt #: 216 total cpu time spent up to now is 50.8 secs Computing kpt #: 217 total cpu time spent up to now is 51.0 secs Computing kpt #: 218 total cpu time spent up to now is 51.3 secs Computing kpt #: 219 total cpu time spent up to now is 51.5 secs Computing kpt #: 220 total cpu time spent up to now is 51.8 secs Computing kpt #: 221 total cpu time spent up to now is 52.0 secs Computing kpt #: 222 total cpu time spent up to now is 52.2 secs Computing kpt #: 223 total cpu time spent up to now is 52.5 secs Computing kpt #: 224 total cpu time spent up to now is 52.7 secs Computing kpt #: 225 total cpu time spent up to now is 52.9 secs Computing kpt #: 226 total cpu time spent up to now is 53.1 secs Computing kpt #: 227 total cpu time spent up to now is 53.3 secs Computing kpt #: 228 total cpu time spent up to now is 53.6 secs Computing kpt #: 229 total cpu time spent up to now is 53.8 secs Computing kpt #: 230 total cpu time spent up to now is 54.0 secs Computing kpt #: 231 total cpu time spent up to now is 54.2 secs Computing kpt #: 232 total cpu time spent up to now is 54.4 secs Computing kpt #: 233 total cpu time spent up to now is 54.6 secs Computing kpt #: 234 total cpu time spent up to now is 54.9 secs Computing kpt #: 235 total cpu time spent up to now is 55.1 secs Computing kpt #: 236 total cpu time spent up to now is 55.3 secs Computing kpt #: 237 total cpu time spent up to now is 55.5 secs Computing kpt #: 238 total cpu time spent up to now is 55.7 secs Computing kpt #: 239 total cpu time spent up to now is 55.9 secs Computing kpt #: 240 total cpu time spent up to now is 56.2 secs Computing kpt #: 241 total cpu time spent up to now is 56.4 secs Computing kpt #: 242 total cpu time spent up to now is 56.6 secs Computing kpt #: 243 total cpu time spent up to now is 56.8 secs Computing kpt #: 244 total cpu time spent up to now is 57.1 secs Computing kpt #: 245 total cpu time spent up to now is 57.3 secs Computing kpt #: 246 total cpu time spent up to now is 57.5 secs Computing kpt #: 247 total cpu time spent up to now is 57.7 secs Computing kpt #: 248 total cpu time spent up to now is 58.0 secs Computing kpt #: 249 total cpu time spent up to now is 58.2 secs Computing kpt #: 250 total cpu time spent up to now is 58.4 secs Computing kpt #: 251 total cpu time spent up to now is 58.6 secs Computing kpt #: 252 total cpu time spent up to now is 58.9 secs Computing kpt #: 253 total cpu time spent up to now is 59.1 secs Computing kpt #: 254 total cpu time spent up to now is 59.3 secs Computing kpt #: 255 total cpu time spent up to now is 59.5 secs Computing kpt #: 256 total cpu time spent up to now is 59.7 secs Computing kpt #: 257 total cpu time spent up to now is 60.0 secs Computing kpt #: 258 total cpu time spent up to now is 60.2 secs Computing kpt #: 259 total cpu time spent up to now is 60.4 secs Computing kpt #: 260 total cpu time spent up to now is 60.6 secs Computing kpt #: 261 total cpu time spent up to now is 60.8 secs Computing kpt #: 262 total cpu time spent up to now is 61.0 secs Computing kpt #: 263 total cpu time spent up to now is 61.3 secs Computing kpt #: 264 total cpu time spent up to now is 61.5 secs Computing kpt #: 265 total cpu time spent up to now is 61.7 secs Computing kpt #: 266 total cpu time spent up to now is 61.9 secs Computing kpt #: 267 total cpu time spent up to now is 62.1 secs Computing kpt #: 268 total cpu time spent up to now is 62.3 secs Computing kpt #: 269 total cpu time spent up to now is 62.5 secs Computing kpt #: 270 total cpu time spent up to now is 62.7 secs Computing kpt #: 271 total cpu time spent up to now is 62.9 secs Computing kpt #: 272 total cpu time spent up to now is 63.1 secs Computing kpt #: 273 total cpu time spent up to now is 63.4 secs Computing kpt #: 274 total cpu time spent up to now is 63.6 secs Computing kpt #: 275 total cpu time spent up to now is 63.8 secs Computing kpt #: 276 total cpu time spent up to now is 64.0 secs Computing kpt #: 277 total cpu time spent up to now is 64.2 secs Computing kpt #: 278 total cpu time spent up to now is 64.5 secs Computing kpt #: 279 total cpu time spent up to now is 64.7 secs Computing kpt #: 280 total cpu time spent up to now is 64.9 secs Computing kpt #: 281 total cpu time spent up to now is 65.1 secs Computing kpt #: 282 total cpu time spent up to now is 65.4 secs Computing kpt #: 283 total cpu time spent up to now is 65.6 secs Computing kpt #: 284 total cpu time spent up to now is 65.8 secs Computing kpt #: 285 total cpu time spent up to now is 66.1 secs Computing kpt #: 286 total cpu time spent up to now is 66.3 secs Computing kpt #: 287 total cpu time spent up to now is 66.5 secs Computing kpt #: 288 total cpu time spent up to now is 66.8 secs Computing kpt #: 289 total cpu time spent up to now is 67.0 secs Computing kpt #: 290 total cpu time spent up to now is 67.2 secs Computing kpt #: 291 total cpu time spent up to now is 67.5 secs Computing kpt #: 292 total cpu time spent up to now is 67.7 secs Computing kpt #: 293 total cpu time spent up to now is 67.9 secs Computing kpt #: 294 total cpu time spent up to now is 68.2 secs Computing kpt #: 295 total cpu time spent up to now is 68.4 secs Computing kpt #: 296 total cpu time spent up to now is 68.6 secs Computing kpt #: 297 total cpu time spent up to now is 68.9 secs Computing kpt #: 298 total cpu time spent up to now is 69.1 secs Computing kpt #: 299 total cpu time spent up to now is 69.3 secs Computing kpt #: 300 total cpu time spent up to now is 69.6 secs Computing kpt #: 301 total cpu time spent up to now is 69.8 secs Computing kpt #: 302 total cpu time spent up to now is 70.0 secs Computing kpt #: 303 total cpu time spent up to now is 70.3 secs Computing kpt #: 304 total cpu time spent up to now is 70.5 secs Computing kpt #: 305 total cpu time spent up to now is 70.7 secs Computing kpt #: 306 total cpu time spent up to now is 71.0 secs Computing kpt #: 307 total cpu time spent up to now is 71.2 secs Computing kpt #: 308 total cpu time spent up to now is 71.4 secs Computing kpt #: 309 total cpu time spent up to now is 71.7 secs Computing kpt #: 310 total cpu time spent up to now is 71.9 secs Computing kpt #: 311 total cpu time spent up to now is 72.1 secs Computing kpt #: 312 total cpu time spent up to now is 72.3 secs Computing kpt #: 313 total cpu time spent up to now is 72.6 secs Computing kpt #: 314 total cpu time spent up to now is 72.8 secs ethr = 4.17E-08, avg # of iterations = 17.8 total cpu time spent up to now is 72.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2741 PWs) bands (ev): -20.8019 -20.8019 -20.3017 -20.3017 -8.3603 -8.3603 -5.7155 -5.7155 -4.8874 -4.8874 -4.8874 -4.8874 -4.7827 -4.7827 -3.8593 -3.8593 -3.8593 -3.8593 5.3506 5.3506 5.3828 5.3828 5.3828 5.3828 7.5411 7.5411 10.5457 10.5457 10.5457 10.5457 12.0237 12.0237 k = 0.0106-0.0061 0.0087 ( 2741 PWs) bands (ev): -20.8017 -20.8017 -20.3019 -20.3019 -8.3606 -8.3606 -5.7153 -5.7153 -4.8877 -4.8877 -4.8866 -4.8866 -4.7831 -4.7831 -3.8603 -3.8603 -3.8591 -3.8591 5.3508 5.3508 5.3823 5.3823 5.3836 5.3836 7.5455 7.5455 10.5466 10.5466 10.5478 10.5478 12.0234 12.0234 k = 0.0213-0.0123 0.0174 ( 2741 PWs) bands (ev): -20.8011 -20.8011 -20.3024 -20.3024 -8.3614 -8.3614 -5.7147 -5.7147 -4.8888 -4.8888 -4.8843 -4.8843 -4.7841 -4.7841 -3.8633 -3.8633 -3.8585 -3.8585 5.3511 5.3511 5.3813 5.3813 5.3862 5.3862 7.5584 7.5584 10.5494 10.5494 10.5542 10.5542 12.0201 12.0201 k = 0.0319-0.0184 0.0261 ( 2741 PWs) bands (ev): -20.8002 -20.8002 -20.3033 -20.3033 -8.3628 -8.3628 -5.7137 -5.7137 -4.8906 -4.8906 -4.8803 -4.8803 -4.7857 -4.7857 -3.8683 -3.8683 -3.8575 -3.8575 5.3503 5.3503 5.3811 5.3811 5.3904 5.3904 7.5799 7.5799 10.5541 10.5541 10.5645 10.5645 12.0104 12.0104 k = 0.0426-0.0246 0.0347 ( 2745 PWs) bands (ev): -20.7988 -20.7988 -20.3045 -20.3045 -8.3647 -8.3647 -5.7124 -5.7124 -4.8932 -4.8932 -4.8748 -4.8748 -4.7881 -4.7881 -3.8751 -3.8751 -3.8561 -3.8561 5.3469 5.3469 5.3833 5.3833 5.3963 5.3963 7.6096 7.6096 10.5607 10.5607 10.5785 10.5785 11.9954 11.9954 k = 0.0532-0.0307 0.0434 ( 2754 PWs) bands (ev): -20.7971 -20.7971 -20.3061 -20.3061 -8.3671 -8.3671 -5.7108 -5.7108 -4.8964 -4.8964 -4.8676 -4.8676 -4.7912 -4.7912 -3.8837 -3.8837 -3.8543 -3.8543 5.3404 5.3404 5.3885 5.3885 5.4039 5.4039 7.6471 7.6471 10.5691 10.5691 10.5955 10.5955 11.9768 11.9768 k = 0.0638-0.0369 0.0521 ( 2762 PWs) bands (ev): -20.7950 -20.7950 -20.3080 -20.3080 -8.3701 -8.3701 -5.7090 -5.7090 -4.9002 -4.9002 -4.8588 -4.8588 -4.7951 -4.7951 -3.8939 -3.8939 -3.8522 -3.8522 5.3313 5.3313 5.3966 5.3966 5.4130 5.4130 7.6921 7.6921 10.5794 10.5794 10.6146 10.6146 11.9561 11.9561 k = 0.0745-0.0430 0.0608 ( 2770 PWs) bands (ev): -20.7925 -20.7925 -20.3103 -20.3103 -8.3736 -8.3736 -5.7071 -5.7071 -4.9048 -4.9048 -4.8481 -4.8481 -4.7998 -4.7998 -3.9056 -3.9056 -3.8496 -3.8496 5.3204 5.3204 5.4068 5.4068 5.4236 5.4236 7.7442 7.7442 10.5915 10.5915 10.6349 10.6349 11.9348 11.9348 k = 0.0851-0.0491 0.0695 ( 2770 PWs) bands (ev): -20.7897 -20.7897 -20.3128 -20.3128 -8.3776 -8.3776 -5.7051 -5.7051 -4.9099 -4.9099 -4.8357 -4.8357 -4.8054 -4.8054 -3.9186 -3.9186 -3.8467 -3.8467 5.3084 5.3084 5.4190 5.4190 5.4357 5.4357 7.8029 7.8029 10.6053 10.6053 10.6550 10.6550 11.9147 11.9147 k = 0.0957-0.0553 0.0782 ( 2786 PWs) bands (ev): -20.7866 -20.7866 -20.3157 -20.3157 -8.3821 -8.3821 -5.7031 -5.7031 -4.9157 -4.9157 -4.8214 -4.8214 -4.8120 -4.8120 -3.9327 -3.9327 -3.8435 -3.8435 5.2956 5.2956 5.4329 5.4329 5.4492 5.4492 7.8676 7.8676 10.6210 10.6210 10.6732 10.6732 11.8978 11.8978 k = 0.1064-0.0614 0.0869 ( 2786 PWs) bands (ev): -20.7831 -20.7831 -20.3188 -20.3188 -8.3872 -8.3872 -5.7013 -5.7013 -4.9221 -4.9221 -4.8196 -4.8196 -4.8053 -4.8053 -3.9476 -3.9476 -3.8399 -3.8399 5.2824 5.2824 5.4482 5.4482 5.4640 5.4640 7.9379 7.9379 10.6383 10.6383 10.6876 10.6876 11.8865 11.8865 k = 0.1170-0.0676 0.0955 ( 2782 PWs) bands (ev): -20.7793 -20.7793 -20.3223 -20.3223 -8.3927 -8.3927 -5.6997 -5.6997 -4.9289 -4.9289 -4.8283 -4.8283 -4.7872 -4.7872 -3.9632 -3.9632 -3.8359 -3.8359 5.2691 5.2691 5.4649 5.4649 5.4800 5.4800 8.0132 8.0132 10.6574 10.6574 10.6962 10.6962 11.8833 11.8833 k = 0.1277-0.0737 0.1042 ( 2794 PWs) bands (ev): -20.7752 -20.7752 -20.3259 -20.3259 -8.3987 -8.3987 -5.6983 -5.6983 -4.9363 -4.9363 -4.8381 -4.8381 -4.7671 -4.7671 -3.9792 -3.9792 -3.8317 -3.8317 5.2559 5.2559 5.4829 5.4829 5.4971 5.4971 8.0931 8.0931 10.6781 10.6781 10.6971 10.6971 11.8903 11.8903 k = 0.1383-0.0798 0.1129 ( 2794 PWs) bands (ev): -20.7708 -20.7708 -20.3299 -20.3299 -8.4051 -8.4051 -5.6974 -5.6974 -4.9442 -4.9442 -4.8491 -4.8491 -4.7451 -4.7451 -3.9953 -3.9953 -3.8272 -3.8272 5.2431 5.2431 5.5020 5.5020 5.5153 5.5153 8.1771 8.1771 10.6888 10.6888 10.7005 10.7005 11.9094 11.9094 k = 0.1489-0.0860 0.1216 ( 2794 PWs) bands (ev): -20.7662 -20.7662 -20.3340 -20.3340 -8.4120 -8.4120 -5.6968 -5.6968 -4.9524 -4.9524 -4.8615 -4.8615 -4.7212 -4.7212 -4.0114 -4.0114 -3.8224 -3.8224 5.2309 5.2309 5.5220 5.5220 5.5344 5.5344 8.2645 8.2645 10.6706 10.6706 10.7244 10.7244 11.9415 11.9415 k = 0.1596-0.0921 0.1303 ( 2794 PWs) bands (ev): -20.7613 -20.7613 -20.3384 -20.3384 -8.4193 -8.4193 -5.6967 -5.6967 -4.9611 -4.9611 -4.8751 -4.8751 -4.6953 -4.6953 -4.0272 -4.0272 -3.8174 -3.8174 5.2195 5.2195 5.5430 5.5430 5.5542 5.5542 8.3550 8.3550 10.6427 10.6427 10.7498 10.7498 11.9869 11.9869 k = 0.1702-0.0983 0.1390 ( 2786 PWs) bands (ev): -20.7562 -20.7562 -20.3429 -20.3429 -8.4270 -8.4270 -5.6971 -5.6971 -4.9701 -4.9701 -4.8900 -4.8900 -4.6676 -4.6676 -4.0426 -4.0426 -3.8122 -3.8122 5.2089 5.2089 5.5647 5.5647 5.5748 5.5748 8.4480 8.4480 10.6059 10.6059 10.7766 10.7766 12.0449 12.0449 k = 0.1809-0.1044 0.1477 ( 2798 PWs) bands (ev): -20.7510 -20.7510 -20.3476 -20.3476 -8.4351 -8.4351 -5.6980 -5.6980 -4.9794 -4.9794 -4.9062 -4.9062 -4.6381 -4.6381 -4.0573 -4.0573 -3.8067 -3.8067 5.1993 5.1993 5.5870 5.5870 5.5960 5.5960 8.5429 8.5429 10.5616 10.5616 10.8049 10.8049 12.1143 12.1143 k = 0.1915-0.1106 0.1564 ( 2798 PWs) bands (ev): -20.7455 -20.7455 -20.3524 -20.3524 -8.4435 -8.4435 -5.6994 -5.6994 -4.9890 -4.9890 -4.9236 -4.9236 -4.6068 -4.6068 -4.0712 -4.0712 -3.8011 -3.8011 5.1907 5.1907 5.6098 5.6098 5.6176 5.6176 8.6390 8.6390 10.5115 10.5115 10.8344 10.8344 12.1938 12.1938 k = 0.2021-0.1167 0.1650 ( 2810 PWs) bands (ev): -20.7399 -20.7399 -20.3574 -20.3574 -8.4523 -8.4523 -5.7013 -5.7013 -4.9988 -4.9988 -4.9423 -4.9423 -4.5740 -4.5740 -4.0843 -4.0843 -3.7953 -3.7953 5.1832 5.1832 5.6330 5.6330 5.6395 5.6395 8.7356 8.7356 10.4573 10.4573 10.8651 10.8651 12.2818 12.2818 k = 0.2128-0.1228 0.1737 ( 2810 PWs) bands (ev): -20.7341 -20.7341 -20.3624 -20.3624 -8.4614 -8.4614 -5.7037 -5.7037 -5.0089 -5.0089 -4.9620 -4.9620 -4.5397 -4.5397 -4.0963 -4.0963 -3.7893 -3.7893 5.1770 5.1770 5.6564 5.6564 5.6617 5.6617 8.8319 8.8319 10.4008 10.4008 10.8970 10.8970 12.3767 12.3767 k = 0.2234-0.1290 0.1824 ( 2818 PWs) bands (ev): -20.7282 -20.7282 -20.3675 -20.3675 -8.4707 -8.4707 -5.7066 -5.7066 -5.0191 -5.0191 -4.9827 -4.9827 -4.5041 -4.5041 -4.1074 -4.1074 -3.7833 -3.7833 5.1719 5.1719 5.6799 5.6799 5.6839 5.6839 8.9266 8.9266 10.3442 10.3442 10.9299 10.9299 12.4745 12.4745 k = 0.2340-0.1351 0.1911 ( 2826 PWs) bands (ev): -20.7223 -20.7223 -20.3727 -20.3727 -8.4802 -8.4802 -5.7099 -5.7099 -5.0296 -5.0296 -5.0040 -5.0040 -4.4674 -4.4674 -4.1173 -4.1173 -3.7772 -3.7772 5.1680 5.1680 5.7034 5.7034 5.7062 5.7062 9.0182 9.0182 10.2896 10.2896 10.9637 10.9637 12.5323 12.5323 k = 0.2447-0.1413 0.1998 ( 2826 PWs) bands (ev): -20.7163 -20.7163 -20.3779 -20.3779 -8.4899 -8.4899 -5.7136 -5.7136 -5.0408 -5.0408 -5.0254 -5.0254 -4.4296 -4.4296 -4.1262 -4.1262 -3.7710 -3.7710 5.1653 5.1653 5.7268 5.7268 5.7283 5.7283 9.1046 9.1046 10.2397 10.2397 10.9984 10.9984 12.5815 12.5815 k = 0.2553-0.1474 0.2085 ( 2826 PWs) bands (ev): -20.7103 -20.7103 -20.3831 -20.3831 -8.4998 -8.4998 -5.7176 -5.7176 -5.0554 -5.0554 -5.0440 -5.0440 -4.3911 -4.3911 -4.1340 -4.1340 -3.7648 -3.7648 5.1638 5.1638 5.7500 5.7500 5.7502 5.7502 9.1829 9.1829 10.1979 10.1979 11.0337 11.0337 12.6333 12.6333 k = 0.2660-0.1536 0.2172 ( 2826 PWs) bands (ev): -20.7043 -20.7043 -20.3882 -20.3882 -8.5098 -8.5098 -5.7219 -5.7219 -5.0762 -5.0762 -5.0567 -5.0567 -4.3519 -4.3519 -4.1409 -4.1409 -3.7586 -3.7586 5.1635 5.1635 5.7717 5.7717 5.7728 5.7728 9.2491 9.2491 10.1686 10.1686 11.0697 11.0697 12.6876 12.6876 k = 0.2766-0.1597 0.2258 ( 2814 PWs) bands (ev): -20.6983 -20.6983 -20.3933 -20.3933 -8.5198 -8.5198 -5.7264 -5.7264 -5.0992 -5.0992 -5.0674 -5.0674 -4.3123 -4.3123 -4.1468 -4.1468 -3.7524 -3.7524 5.1642 5.1642 5.7928 5.7928 5.7951 5.7951 9.2988 9.2988 10.1563 10.1563 11.1060 11.1060 12.7444 12.7444 k = 0.2872-0.1658 0.2345 ( 2830 PWs) bands (ev): -20.6923 -20.6923 -20.3984 -20.3984 -8.5298 -8.5298 -5.7311 -5.7311 -5.1227 -5.1227 -5.0775 -5.0775 -4.2725 -4.2725 -4.1518 -4.1518 -3.7463 -3.7463 5.1660 5.1660 5.8134 5.8134 5.8169 5.8169 9.3283 9.3283 10.1651 10.1651 11.1426 11.1426 12.8037 12.8037 k = 0.2979-0.1720 0.2432 ( 2826 PWs) bands (ev): -20.6865 -20.6865 -20.4034 -20.4034 -8.5398 -8.5398 -5.7360 -5.7360 -5.1463 -5.1463 -5.0872 -5.0872 -4.2328 -4.2328 -4.1560 -4.1560 -3.7402 -3.7402 5.1688 5.1688 5.8334 5.8334 5.8381 5.8381 9.3362 9.3362 10.1964 10.1964 11.1794 11.1794 12.8653 12.8654 k = 0.3085-0.1781 0.2519 ( 2834 PWs) bands (ev): -20.6807 -20.6807 -20.4082 -20.4082 -8.5497 -8.5497 -5.7409 -5.7409 -5.1696 -5.1696 -5.0966 -5.0966 -4.1933 -4.1933 -4.1595 -4.1595 -3.7343 -3.7343 5.1725 5.1725 5.8527 5.8527 5.8585 5.8585 9.3250 9.3250 10.2480 10.2480 11.2160 11.2160 12.9291 12.9292 k = 0.3191-0.1843 0.2606 ( 2822 PWs) bands (ev): -20.6751 -20.6751 -20.4130 -20.4130 -8.5595 -8.5595 -5.7459 -5.7459 -5.1925 -5.1925 -5.1057 -5.1057 -4.1623 -4.1623 -4.1542 -4.1542 -3.7285 -3.7285 5.1771 5.1771 5.8712 5.8712 5.8782 5.8782 9.2988 9.2988 10.3157 10.3157 11.2525 11.2525 12.9924 12.9925 k = 0.3298-0.1904 0.2693 ( 2822 PWs) bands (ev): -20.6696 -20.6696 -20.4175 -20.4175 -8.5690 -8.5690 -5.7508 -5.7508 -5.2149 -5.2149 -5.1145 -5.1145 -4.1646 -4.1646 -4.1159 -4.1159 -3.7229 -3.7229 5.1823 5.1823 5.8889 5.8889 5.8969 5.8969 9.2624 9.2624 10.3947 10.3947 11.2885 11.2885 12.8620 12.8620 k = 0.3404-0.1965 0.2780 ( 2822 PWs) bands (ev): -20.6643 -20.6643 -20.4219 -20.4219 -8.5784 -8.5784 -5.7557 -5.7557 -5.2365 -5.2365 -5.1230 -5.1230 -4.1663 -4.1663 -4.0784 -4.0784 -3.7175 -3.7175 5.1882 5.1882 5.9057 5.9057 5.9147 5.9147 9.2197 9.2197 10.4812 10.4812 11.3239 11.3239 12.7170 12.7170 k = 0.3511-0.2027 0.2866 ( 2822 PWs) bands (ev): -20.6593 -20.6593 -20.4261 -20.4261 -8.5874 -8.5874 -5.7605 -5.7605 -5.2573 -5.2573 -5.1310 -5.1310 -4.1676 -4.1676 -4.0421 -4.0421 -3.7123 -3.7123 5.1945 5.1945 5.9216 5.9216 5.9316 5.9316 9.1736 9.1736 10.5721 10.5721 11.3585 11.3585 12.5798 12.5798 k = 0.3617-0.2088 0.2953 ( 2814 PWs) bands (ev): -20.6544 -20.6544 -20.4301 -20.4301 -8.5960 -8.5960 -5.7652 -5.7652 -5.2771 -5.2771 -5.1387 -5.1387 -4.1685 -4.1685 -4.0071 -4.0071 -3.7073 -3.7073 5.2013 5.2013 5.9365 5.9365 5.9474 5.9474 9.1261 9.1261 10.6651 10.6651 11.3921 11.3921 12.4509 12.4509 k = 0.3723-0.2150 0.3040 ( 2814 PWs) bands (ev): -20.6499 -20.6499 -20.4339 -20.4339 -8.6043 -8.6043 -5.7697 -5.7697 -5.2959 -5.2959 -5.1459 -5.1459 -4.1691 -4.1691 -3.9737 -3.9737 -3.7026 -3.7026 5.2083 5.2083 5.9504 5.9504 5.9622 5.9622 9.0787 9.0787 10.7586 10.7586 11.4243 11.4243 12.3304 12.3304 k = 0.3830-0.2211 0.3127 ( 2810 PWs) bands (ev): -20.6456 -20.6456 -20.4375 -20.4375 -8.6121 -8.6121 -5.7739 -5.7739 -5.3134 -5.3134 -5.1526 -5.1526 -4.1695 -4.1695 -3.9421 -3.9421 -3.6982 -3.6982 5.2154 5.2154 5.9632 5.9632 5.9758 5.9758 9.0325 9.0325 10.8511 10.8511 11.4551 11.4551 12.2186 12.2186 k = 0.3936-0.2273 0.3214 ( 2802 PWs) bands (ev): -20.6416 -20.6416 -20.4407 -20.4407 -8.6194 -8.6194 -5.7779 -5.7779 -5.3297 -5.3297 -5.1588 -5.1588 -4.1696 -4.1696 -3.9125 -3.9125 -3.6941 -3.6941 5.2225 5.2225 5.9750 5.9750 5.9884 5.9884 8.9884 8.9884 10.9414 10.9414 11.4842 11.4842 12.1158 12.1158 k = 0.4043-0.2334 0.3301 ( 2802 PWs) bands (ev): -20.6379 -20.6379 -20.4437 -20.4437 -8.6262 -8.6262 -5.7816 -5.7816 -5.3447 -5.3447 -5.1645 -5.1645 -4.1696 -4.1696 -3.8851 -3.8851 -3.6903 -3.6903 5.2295 5.2295 5.9857 5.9857 5.9997 5.9997 8.9469 8.9469 11.0282 11.0282 11.5114 11.5114 12.0221 12.0221 k = 0.4149-0.2395 0.3388 ( 2806 PWs) bands (ev): -20.6346 -20.6346 -20.4465 -20.4465 -8.6324 -8.6324 -5.7850 -5.7850 -5.3582 -5.3582 -5.1697 -5.1697 -4.1695 -4.1695 -3.8600 -3.8600 -3.6869 -3.6869 5.2361 5.2361 5.9953 5.9953 6.0099 6.0099 8.9086 8.9086 11.1106 11.1106 11.5363 11.5363 11.9376 11.9376 k = 0.4255-0.2457 0.3474 ( 2822 PWs) bands (ev): -20.6316 -20.6316 -20.4489 -20.4489 -8.6380 -8.6380 -5.7880 -5.7880 -5.3703 -5.3703 -5.1743 -5.1743 -4.1693 -4.1693 -3.8374 -3.8374 -3.6838 -3.6838 5.2424 5.2424 6.0038 6.0038 6.0190 6.0190 8.8740 8.8740 11.1872 11.1872 11.5590 11.5590 11.8627 11.8627 k = 0.4362-0.2518 0.3561 ( 2822 PWs) bands (ev): -20.6290 -20.6290 -20.4510 -20.4510 -8.6429 -8.6429 -5.7907 -5.7907 -5.3809 -5.3809 -5.1783 -5.1783 -4.1691 -4.1691 -3.8175 -3.8175 -3.6811 -3.6811 5.2481 5.2481 6.0112 6.0112 6.0268 6.0268 8.8433 8.8433 11.2571 11.2571 11.5790 11.5790 11.7974 11.7974 k = 0.4468-0.2580 0.3648 ( 2814 PWs) bands (ev): -20.6267 -20.6267 -20.4529 -20.4529 -8.6471 -8.6471 -5.7930 -5.7930 -5.3899 -5.3899 -5.1817 -5.1817 -4.1688 -4.1688 -3.8005 -3.8005 -3.6788 -3.6788 5.2531 5.2531 6.0174 6.0174 6.0334 6.0334 8.8169 8.8169 11.3189 11.3189 11.5964 11.5964 11.7419 11.7419 k = 0.4574-0.2641 0.3735 ( 2814 PWs) bands (ev): -20.6249 -20.6249 -20.4543 -20.4543 -8.6505 -8.6505 -5.7949 -5.7949 -5.3973 -5.3973 -5.1845 -5.1845 -4.1686 -4.1686 -3.7863 -3.7863 -3.6769 -3.6769 5.2574 5.2574 6.0225 6.0225 6.0389 6.0389 8.7949 8.7949 11.3715 11.3715 11.6108 11.6108 11.6963 11.6963 k = 0.4681-0.2702 0.3822 ( 2814 PWs) bands (ev): -20.6235 -20.6235 -20.4555 -20.4555 -8.6533 -8.6533 -5.7964 -5.7964 -5.4031 -5.4031 -5.1867 -5.1867 -4.1684 -4.1684 -3.7752 -3.7752 -3.6754 -3.6754 5.2609 5.2609 6.0265 6.0265 6.0431 6.0431 8.7777 8.7777 11.4139 11.4139 11.6221 11.6221 11.6608 11.6608 k = 0.4787-0.2764 0.3909 ( 2798 PWs) bands (ev): -20.6224 -20.6224 -20.4563 -20.4563 -8.6552 -8.6552 -5.7975 -5.7975 -5.4072 -5.4072 -5.1883 -5.1883 -4.1682 -4.1682 -3.7672 -3.7672 -3.6744 -3.6744 5.2634 5.2634 6.0293 6.0293 6.0461 6.0461 8.7652 8.7652 11.4449 11.4449 11.6303 11.6303 11.6353 11.6353 k = 0.4894-0.2825 0.3996 ( 2786 PWs) bands (ev): -20.6218 -20.6218 -20.4568 -20.4568 -8.6564 -8.6564 -5.7982 -5.7982 -5.4097 -5.4097 -5.1893 -5.1893 -4.1681 -4.1681 -3.7624 -3.7624 -3.6737 -3.6737 5.2649 5.2649 6.0310 6.0310 6.0480 6.0480 8.7577 8.7577 11.4639 11.4639 11.6200 11.6200 11.6353 11.6353 k = 0.5000-0.2887 0.4082 ( 2794 PWs) bands (ev): -20.6216 -20.6216 -20.4570 -20.4570 -8.6568 -8.6568 -5.7984 -5.7984 -5.4106 -5.4106 -5.1896 -5.1896 -4.1681 -4.1681 -3.7608 -3.7608 -3.6735 -3.6735 5.2654 5.2654 6.0316 6.0316 6.0486 6.0486 8.7552 8.7552 11.4703 11.4703 11.6149 11.6149 11.6369 11.6369 k = 0.5000-0.2887 0.4082 ( 2794 PWs) bands (ev): -20.6216 -20.6216 -20.4570 -20.4570 -8.6568 -8.6568 -5.7984 -5.7984 -5.4106 -5.4106 -5.1896 -5.1896 -4.1681 -4.1681 -3.7608 -3.7608 -3.6735 -3.6735 5.2654 5.2654 6.0316 6.0316 6.0486 6.0486 8.7552 8.7552 11.4703 11.4703 11.6149 11.6149 11.6369 11.6369 k = 0.5000-0.2766 0.4168 ( 2788 PWs) bands (ev): -20.6214 -20.6214 -20.4572 -20.4572 -8.6568 -8.6568 -5.7979 -5.7979 -5.4111 -5.4111 -5.1883 -5.1883 -4.1688 -4.1688 -3.7609 -3.7609 -3.6744 -3.6744 5.2666 5.2666 6.0312 6.0312 6.0482 6.0482 8.7565 8.7565 11.4713 11.4713 11.6143 11.6143 11.6393 11.6393 k = 0.5000-0.2646 0.4253 ( 2798 PWs) bands (ev): -20.6209 -20.6209 -20.4577 -20.4577 -8.6567 -8.6567 -5.7967 -5.7967 -5.4124 -5.4124 -5.1846 -5.1846 -4.1710 -4.1710 -3.7613 -3.7613 -3.6770 -3.6770 5.2701 5.2701 6.0301 6.0301 6.0470 6.0470 8.7603 8.7603 11.4743 11.4743 11.6125 11.6125 11.6467 11.6467 k = 0.5000-0.2526 0.4338 ( 2810 PWs) bands (ev): -20.6201 -20.6201 -20.4587 -20.4587 -8.6565 -8.6565 -5.7946 -5.7946 -5.4145 -5.4145 -5.1786 -5.1786 -4.1747 -4.1747 -3.7618 -3.7618 -3.6813 -3.6813 5.2760 5.2760 6.0281 6.0281 6.0451 6.0451 8.7665 8.7665 11.4784 11.4784 11.6096 11.6096 11.6596 11.6596 k = 0.5000-0.2406 0.4423 ( 2810 PWs) bands (ev): -20.6189 -20.6189 -20.4599 -20.4599 -8.6564 -8.6564 -5.7917 -5.7917 -5.4170 -5.4170 -5.1704 -5.1704 -4.1800 -4.1800 -3.7626 -3.7626 -3.6871 -3.6871 5.2841 5.2841 6.0250 6.0250 6.0427 6.0427 8.7752 8.7752 11.4828 11.4828 11.6056 11.6056 11.6791 11.6791 k = 0.5000-0.2285 0.4508 ( 2816 PWs) bands (ev): -20.6173 -20.6173 -20.4615 -20.4615 -8.6561 -8.6561 -5.7883 -5.7883 -5.4197 -5.4197 -5.1603 -5.1603 -4.1869 -4.1869 -3.7636 -3.7636 -3.6942 -3.6942 5.2943 5.2943 6.0209 6.0209 6.0399 6.0399 8.7862 8.7862 11.4867 11.4867 11.6006 11.6006 11.7060 11.7060 k = 0.5000-0.2165 0.4593 ( 2816 PWs) bands (ev): -20.6155 -20.6155 -20.4635 -20.4635 -8.6559 -8.6559 -5.7844 -5.7844 -5.4222 -5.4222 -5.1485 -5.1485 -4.1957 -4.1957 -3.7648 -3.7648 -3.7024 -3.7024 5.3067 5.3067 6.0154 6.0154 6.0370 6.0370 8.7994 8.7994 11.4895 11.4895 11.5946 11.5946 11.7406 11.7406 k = 0.5000-0.2045 0.4678 ( 2818 PWs) bands (ev): -20.6133 -20.6133 -20.4658 -20.4658 -8.6555 -8.6555 -5.7803 -5.7803 -5.4243 -5.4243 -5.1351 -5.1351 -4.2065 -4.2065 -3.7662 -3.7662 -3.7114 -3.7114 5.3210 5.3210 6.0086 6.0086 6.0339 6.0339 8.8146 8.8146 11.4911 11.4911 11.5879 11.5879 11.7833 11.7833 k = 0.5000-0.1925 0.4763 ( 2830 PWs) bands (ev): -20.6109 -20.6109 -20.4684 -20.4684 -8.6552 -8.6552 -5.7760 -5.7760 -5.4257 -5.4257 -5.1203 -5.1203 -4.2193 -4.2193 -3.7677 -3.7677 -3.7210 -3.7210 5.3372 5.3372 6.0005 6.0005 6.0309 6.0309 8.8316 8.8316 11.4914 11.4914 11.5805 11.5805 11.8338 11.8338 k = 0.5000-0.1804 0.4848 ( 2822 PWs) bands (ev): -20.6081 -20.6081 -20.4713 -20.4713 -8.6548 -8.6548 -5.7717 -5.7717 -5.4263 -5.4263 -5.1042 -5.1042 -4.2344 -4.2344 -3.7694 -3.7694 -3.7307 -3.7307 5.3550 5.3550 5.9910 5.9910 6.0278 6.0278 8.8502 8.8502 11.4908 11.4908 11.5726 11.5726 11.8919 11.8919 k = 0.5000-0.1684 0.4933 ( 2826 PWs) bands (ev): -20.6050 -20.6050 -20.4745 -20.4745 -8.6544 -8.6544 -5.7677 -5.7677 -5.4259 -5.4259 -5.0867 -5.0867 -4.2517 -4.2517 -3.7713 -3.7713 -3.7404 -3.7404 5.3744 5.3744 5.9803 5.9803 6.0247 6.0247 8.8702 8.8702 11.4893 11.4893 11.5643 11.5643 11.9573 11.9573 k = 0.5000-0.1564 0.5018 ( 2826 PWs) bands (ev): -20.6017 -20.6017 -20.4780 -20.4780 -8.6540 -8.6540 -5.7641 -5.7641 -5.4244 -5.4244 -5.0680 -5.0680 -4.2715 -4.2715 -3.7733 -3.7733 -3.7498 -3.7498 5.3952 5.3952 5.9683 5.9683 6.0217 6.0217 8.8912 8.8912 11.4873 11.4873 11.5558 11.5558 12.0296 12.0296 k = 0.5000-0.1443 0.5103 ( 2826 PWs) bands (ev): -20.5981 -20.5981 -20.4818 -20.4818 -8.6536 -8.6536 -5.7609 -5.7609 -5.4218 -5.4218 -5.0481 -5.0481 -4.2937 -4.2937 -3.7754 -3.7754 -3.7586 -3.7586 5.4171 5.4171 5.9552 5.9552 6.0186 6.0186 8.9131 8.9131 11.4848 11.4848 11.5472 11.5472 12.1085 12.1085 k = 0.5000-0.1323 0.5188 ( 2818 PWs) bands (ev): -20.5942 -20.5942 -20.4858 -20.4858 -8.6532 -8.6532 -5.7583 -5.7583 -5.4182 -5.4182 -5.0268 -5.0268 -4.3183 -4.3183 -3.7777 -3.7777 -3.7666 -3.7666 5.4402 5.4402 5.9409 5.9409 6.0156 6.0156 8.9353 8.9353 11.4821 11.4821 11.5386 11.5386 12.1936 12.1936 k = 0.5000-0.1203 0.5273 ( 2822 PWs) bands (ev): -20.5902 -20.5902 -20.4900 -20.4900 -8.6528 -8.6528 -5.7563 -5.7563 -5.4138 -5.4138 -5.0042 -5.0042 -4.3451 -4.3451 -3.7801 -3.7801 -3.7737 -3.7737 5.4641 5.4641 5.9256 5.9256 6.0128 6.0128 8.9576 8.9576 11.4793 11.4793 11.5301 11.5301 12.2845 12.2845 k = 0.5000-0.1083 0.5358 ( 2822 PWs) bands (ev): -20.5859 -20.5859 -20.4945 -20.4945 -8.6524 -8.6524 -5.7548 -5.7548 -5.4088 -5.4088 -4.9802 -4.9802 -4.3740 -4.3740 -3.7829 -3.7829 -3.7796 -3.7796 5.4887 5.4887 5.9091 5.9091 6.0100 6.0100 8.9796 8.9796 11.4766 11.4766 11.5220 11.5220 12.3807 12.3807 k = 0.5000-0.0962 0.5443 ( 2814 PWs) bands (ev): -20.5814 -20.5814 -20.4991 -20.4991 -8.6520 -8.6520 -5.7538 -5.7538 -5.4034 -5.4034 -4.9548 -4.9548 -4.4047 -4.4047 -3.7867 -3.7867 -3.7834 -3.7834 5.5139 5.5139 5.8916 5.8916 6.0075 6.0075 9.0009 9.0009 11.4740 11.4740 11.5142 11.5142 12.4817 12.4817 k = 0.5000-0.0842 0.5528 ( 2806 PWs) bands (ev): -20.5767 -20.5767 -20.5039 -20.5039 -8.6517 -8.6517 -5.7532 -5.7532 -5.3978 -5.3978 -4.9281 -4.9281 -4.4371 -4.4371 -3.7908 -3.7908 -3.7860 -3.7860 5.5395 5.5395 5.8731 5.8731 6.0051 6.0051 9.0210 9.0210 11.4717 11.4717 11.5069 11.5069 12.5185 12.5185 k = 0.5000-0.0722 0.5613 ( 2806 PWs) bands (ev): -20.5718 -20.5718 -20.5089 -20.5089 -8.6513 -8.6513 -5.7529 -5.7529 -5.3924 -5.3924 -4.9000 -4.9000 -4.4707 -4.4707 -3.7942 -3.7942 -3.7883 -3.7883 5.5653 5.5653 5.8537 5.8537 6.0030 6.0030 9.0395 9.0395 11.4698 11.4698 11.5002 11.5002 12.4654 12.4654 k = 0.5000-0.0601 0.5698 ( 2806 PWs) bands (ev): -20.5669 -20.5669 -20.5140 -20.5140 -8.6511 -8.6511 -5.7529 -5.7529 -5.3873 -5.3873 -4.8707 -4.8707 -4.5051 -4.5051 -3.7969 -3.7969 -3.7903 -3.7903 5.5913 5.5913 5.8333 5.8333 6.0012 6.0012 9.0560 9.0560 11.4682 11.4682 11.4942 11.4942 12.4193 12.4193 k = 0.5000-0.0481 0.5784 ( 2804 PWs) bands (ev): -20.5617 -20.5617 -20.5192 -20.5192 -8.6508 -8.6508 -5.7530 -5.7530 -5.3829 -5.3829 -4.8405 -4.8405 -4.5399 -4.5399 -3.7988 -3.7988 -3.7922 -3.7922 5.6172 5.6172 5.8121 5.8121 5.9996 5.9996 9.0701 9.0701 11.4671 11.4671 11.4889 11.4889 12.3808 12.3808 k = 0.5000-0.0361 0.5869 ( 2802 PWs) bands (ev): -20.5565 -20.5565 -20.5245 -20.5245 -8.6506 -8.6506 -5.7531 -5.7531 -5.3792 -5.3792 -4.8098 -4.8098 -4.5744 -4.5744 -3.8002 -3.8002 -3.7938 -3.7938 5.6429 5.6429 5.7901 5.7901 5.9984 5.9984 9.0814 9.0814 11.4664 11.4664 11.4845 11.4845 12.3504 12.3504 k = 0.5000-0.0241 0.5954 ( 2802 PWs) bands (ev): -20.5513 -20.5513 -20.5298 -20.5298 -8.6505 -8.6505 -5.7533 -5.7533 -5.3765 -5.3765 -4.7798 -4.7798 -4.6071 -4.6071 -3.8010 -3.8010 -3.7950 -3.7950 5.6683 5.6683 5.7674 5.7674 5.9975 5.9975 9.0898 9.0898 11.4661 11.4661 11.4811 11.4811 12.3283 12.3283 k = 0.5000-0.0120 0.6039 ( 2802 PWs) bands (ev): -20.5459 -20.5459 -20.5352 -20.5352 -8.6504 -8.6504 -5.7534 -5.7534 -5.3748 -5.3748 -4.7538 -4.7538 -4.6348 -4.6348 -3.8014 -3.8014 -3.7959 -3.7959 5.6928 5.6928 5.7445 5.7445 5.9969 5.9969 9.0949 9.0949 11.4661 11.4661 11.4789 11.4789 12.3150 12.3150 k = 0.5000-0.0000 0.6124 ( 2780 PWs) bands (ev): -20.5405 -20.5405 -20.5405 -20.5405 -8.6504 -8.6504 -5.7535 -5.7535 -5.3742 -5.3742 -4.7418 -4.7418 -4.6474 -4.6474 -3.8016 -3.8016 -3.7961 -3.7961 5.7107 5.7107 5.7272 5.7272 5.9968 5.9968 9.0966 9.0966 11.4662 11.4662 11.4781 11.4781 12.3106 12.3106 k = 0.5000-0.0000 0.6124 ( 2780 PWs) bands (ev): -20.5405 -20.5405 -20.5405 -20.5405 -8.6504 -8.6504 -5.7535 -5.7535 -5.3742 -5.3742 -4.7418 -4.7418 -4.6474 -4.6474 -3.8016 -3.8016 -3.7961 -3.7961 5.7107 5.7107 5.7272 5.7272 5.9968 5.9968 9.0966 9.0966 11.4662 11.4662 11.4781 11.4781 12.3106 12.3106 k = 0.4926 0.0127 0.6124 ( 2804 PWs) bands (ev): -20.5443 -20.5443 -20.5368 -20.5368 -8.6503 -8.6503 -5.7531 -5.7531 -5.3745 -5.3745 -4.7481 -4.7481 -4.6406 -4.6406 -3.8020 -3.8020 -3.7963 -3.7963 5.6998 5.6998 5.7379 5.7379 5.9966 5.9966 9.0959 9.0959 11.4671 11.4671 11.4791 11.4791 12.3130 12.3130 k = 0.4853 0.0255 0.6124 ( 2807 PWs) bands (ev): -20.5478 -20.5478 -20.5333 -20.5333 -8.6501 -8.6501 -5.7520 -5.7520 -5.3753 -5.3753 -4.7632 -4.7632 -4.6240 -4.6240 -3.8038 -3.8038 -3.7965 -3.7965 5.6836 5.6836 5.7536 5.7536 5.9962 5.9962 9.0935 9.0935 11.4699 11.4699 11.4824 11.4824 12.3205 12.3205 k = 0.4779 0.0382 0.6124 ( 2807 PWs) bands (ev): -20.5511 -20.5511 -20.5300 -20.5300 -8.6497 -8.6497 -5.7501 -5.7501 -5.3767 -5.3767 -4.7819 -4.7819 -4.6026 -4.6026 -3.8071 -3.8071 -3.7963 -3.7963 5.6672 5.6672 5.7694 5.7694 5.9955 5.9955 9.0896 9.0896 11.4733 11.4733 11.4896 11.4896 12.3336 12.3336 k = 0.4706 0.0509 0.6124 ( 2806 PWs) bands (ev): -20.5543 -20.5543 -20.5269 -20.5269 -8.6492 -8.6492 -5.7474 -5.7474 -5.3788 -5.3788 -4.8017 -4.8017 -4.5791 -4.5791 -3.8119 -3.8119 -3.7959 -3.7959 5.6510 5.6510 5.7849 5.7849 5.9946 5.9946 9.0841 9.0841 11.4763 11.4763 11.5016 11.5016 12.3523 12.3523 k = 0.4632 0.0637 0.6124 ( 2802 PWs) bands (ev): -20.5572 -20.5572 -20.5240 -20.5240 -8.6487 -8.6487 -5.7440 -5.7440 -5.3816 -5.3816 -4.8213 -4.8213 -4.5546 -4.5546 -3.8178 -3.8178 -3.7954 -3.7954 5.6354 5.6354 5.8001 5.8001 5.9933 5.9933 9.0771 9.0771 11.4793 11.4793 11.5180 11.5180 12.3769 12.3769 k = 0.4559 0.0764 0.6124 ( 2804 PWs) bands (ev): -20.5600 -20.5600 -20.5213 -20.5213 -8.6480 -8.6480 -5.7399 -5.7399 -5.3852 -5.3852 -4.8401 -4.8401 -4.5300 -4.5300 -3.8248 -3.8248 -3.7948 -3.7948 5.6205 5.6205 5.8147 5.8147 5.9917 5.9917 9.0690 9.0690 11.4826 11.4826 11.5384 11.5384 12.4073 12.4073 k = 0.4485 0.0891 0.6124 ( 2808 PWs) bands (ev): -20.5625 -20.5625 -20.5188 -20.5188 -8.6474 -8.6474 -5.7352 -5.7352 -5.3894 -5.3894 -4.8578 -4.8578 -4.5055 -4.5055 -3.8327 -3.8327 -3.7943 -3.7943 5.6065 5.6065 5.8288 5.8288 5.9897 5.9897 9.0599 9.0599 11.4863 11.4863 11.5624 11.5624 12.4436 12.4436 k = 0.4412 0.1019 0.6124 ( 2809 PWs) bands (ev): -20.5648 -20.5648 -20.5166 -20.5166 -8.6467 -8.6467 -5.7301 -5.7301 -5.3943 -5.3943 -4.8741 -4.8741 -4.4815 -4.4815 -3.8413 -3.8413 -3.7937 -3.7937 5.5934 5.5934 5.8424 5.8424 5.9874 5.9874 9.0503 9.0503 11.4902 11.4902 11.5895 11.5895 12.4858 12.4858 k = 0.4338 0.1146 0.6124 ( 2817 PWs) bands (ev): -20.5669 -20.5669 -20.5146 -20.5146 -8.6461 -8.6461 -5.7245 -5.7245 -5.3997 -5.3997 -4.8888 -4.8888 -4.4585 -4.4585 -3.8503 -3.8503 -3.7932 -3.7932 5.5814 5.5814 5.8555 5.8555 5.9847 5.9847 9.0403 9.0403 11.4942 11.4942 11.6195 11.6195 12.5337 12.5337 k = 0.4265 0.1274 0.6124 ( 2821 PWs) bands (ev): -20.5687 -20.5687 -20.5128 -20.5128 -8.6455 -8.6455 -5.7187 -5.7187 -5.4055 -5.4055 -4.9019 -4.9019 -4.4367 -4.4367 -3.8596 -3.8596 -3.7927 -3.7927 5.5706 5.5706 5.8679 5.8679 5.9815 5.9815 9.0305 9.0305 11.4981 11.4981 11.6519 11.6519 12.5868 12.5868 k = 0.4191 0.1401 0.6124 ( 2821 PWs) bands (ev): -20.5703 -20.5703 -20.5112 -20.5112 -8.6449 -8.6449 -5.7129 -5.7129 -5.4114 -5.4114 -4.9133 -4.9133 -4.4165 -4.4165 -3.8688 -3.8688 -3.7922 -3.7922 5.5610 5.5610 5.8797 5.8797 5.9779 5.9779 9.0211 9.0211 11.5019 11.5019 11.6861 11.6861 12.5434 12.5434 k = 0.4118 0.1528 0.6124 ( 2824 PWs) bands (ev): -20.5717 -20.5717 -20.5099 -20.5099 -8.6444 -8.6444 -5.7074 -5.7074 -5.4172 -5.4172 -4.9230 -4.9230 -4.3983 -4.3983 -3.8776 -3.8776 -3.7918 -3.7918 5.5528 5.5528 5.8908 5.8908 5.9739 5.9739 9.0125 9.0125 11.5052 11.5052 11.7213 11.7213 12.4803 12.4803 k = 0.4044 0.1656 0.6124 ( 2820 PWs) bands (ev): -20.5728 -20.5728 -20.5088 -20.5088 -8.6439 -8.6439 -5.7023 -5.7023 -5.4225 -5.4225 -4.9308 -4.9308 -4.3826 -4.3826 -3.8855 -3.8855 -3.7915 -3.7915 5.5460 5.5460 5.9011 5.9011 5.9695 5.9695 9.0051 9.0051 11.5081 11.5081 11.7561 11.7561 12.4225 12.4225 k = 0.3971 0.1783 0.6124 ( 2822 PWs) bands (ev): -20.5737 -20.5737 -20.5080 -20.5080 -8.6436 -8.6436 -5.6979 -5.6979 -5.4271 -5.4271 -4.9369 -4.9369 -4.3697 -4.3697 -3.8923 -3.8923 -3.7913 -3.7913 5.5406 5.5406 5.9104 5.9104 5.9648 5.9648 8.9990 8.9990 11.5104 11.5104 11.7888 11.7888 12.3719 12.3719 k = 0.3897 0.1910 0.6124 ( 2824 PWs) bands (ev): -20.5743 -20.5743 -20.5074 -20.5074 -8.6433 -8.6433 -5.6946 -5.6946 -5.4307 -5.4307 -4.9413 -4.9413 -4.3602 -4.3602 -3.8975 -3.8975 -3.7911 -3.7911 5.5367 5.5367 5.9184 5.9184 5.9601 5.9601 8.9945 8.9945 11.5121 11.5121 11.8165 11.8165 12.3314 12.3314 k = 0.3824 0.2038 0.6124 ( 2824 PWs) bands (ev): -20.5747 -20.5747 -20.5070 -20.5070 -8.6432 -8.6432 -5.6925 -5.6925 -5.4330 -5.4330 -4.9439 -4.9439 -4.3543 -4.3543 -3.9008 -3.9008 -3.7910 -3.7910 5.5344 5.5344 5.9244 5.9244 5.9561 5.9561 8.9917 8.9917 11.5131 11.5131 11.8357 11.8357 12.3045 12.3045 k = 0.3750 0.2165 0.6124 ( 2838 PWs) bands (ev): -20.5748 -20.5748 -20.5069 -20.5069 -8.6431 -8.6431 -5.6917 -5.6917 -5.4337 -5.4337 -4.9447 -4.9447 -4.3523 -4.3523 -3.9019 -3.9019 -3.7909 -3.7909 5.5336 5.5336 5.9268 5.9268 5.9543 5.9543 8.9907 8.9907 11.5134 11.5134 11.8426 11.8426 12.2950 12.2950 k = 0.3750 0.2165 0.6124 ( 2838 PWs) bands (ev): -20.5748 -20.5748 -20.5069 -20.5069 -8.6431 -8.6431 -5.6917 -5.6917 -5.4337 -5.4337 -4.9447 -4.9447 -4.3523 -4.3523 -3.9019 -3.9019 -3.7909 -3.7909 5.5336 5.5336 5.9268 5.9268 5.9543 5.9543 8.9907 8.9907 11.5134 11.5134 11.8426 11.8426 12.2950 12.2950 k = 0.3675 0.2122 0.6001 ( 2818 PWs) bands (ev): -20.5693 -20.5693 -20.5127 -20.5127 -8.6407 -8.6407 -5.6818 -5.6818 -5.4294 -5.4294 -4.9216 -4.9216 -4.3719 -4.3719 -3.9269 -3.9269 -3.7943 -3.7943 5.5580 5.5580 5.9149 5.9149 5.9437 5.9437 9.0072 9.0072 11.5060 11.5060 11.8949 11.8949 12.3740 12.3740 k = 0.3600 0.2078 0.5879 ( 2818 PWs) bands (ev): -20.5636 -20.5636 -20.5188 -20.5188 -8.6381 -8.6381 -5.6721 -5.6721 -5.4238 -5.4238 -4.8981 -4.8981 -4.3918 -4.3918 -3.9526 -3.9526 -3.7978 -3.7978 5.5819 5.5819 5.9023 5.9023 5.9326 5.9326 9.0229 9.0229 11.4979 11.4979 11.9513 11.9513 12.4571 12.4571 k = 0.3525 0.2035 0.5756 ( 2810 PWs) bands (ev): -20.5577 -20.5577 -20.5251 -20.5251 -8.6351 -8.6351 -5.6628 -5.6628 -5.4168 -5.4168 -4.8742 -4.8742 -4.4121 -4.4121 -3.9791 -3.9791 -3.8015 -3.8015 5.6053 5.6053 5.8891 5.8891 5.9210 5.9210 9.0378 9.0378 11.4886 11.4886 12.0116 12.0116 12.5442 12.5442 k = 0.3450 0.1992 0.5634 ( 2810 PWs) bands (ev): -20.5516 -20.5516 -20.5317 -20.5317 -8.6319 -8.6319 -5.6541 -5.6541 -5.4084 -5.4084 -4.8502 -4.8502 -4.4324 -4.4324 -4.0061 -4.0061 -3.8052 -3.8052 5.6278 5.6278 5.8753 5.8753 5.9089 5.9089 9.0520 9.0520 11.4777 11.4777 12.0758 12.0758 12.6350 12.6350 k = 0.3375 0.1949 0.5511 ( 2814 PWs) bands (ev): -20.5453 -20.5453 -20.5384 -20.5384 -8.6284 -8.6284 -5.6460 -5.6460 -5.3986 -5.3986 -4.8260 -4.8260 -4.4526 -4.4526 -4.0337 -4.0337 -3.8089 -3.8089 5.6493 5.6493 5.8607 5.8607 5.8964 5.8964 9.0656 9.0656 11.4645 11.4645 12.1437 12.1437 12.7235 12.7235 k = 0.3300 0.1905 0.5389 ( 2810 PWs) bands (ev): -20.5454 -20.5454 -20.5388 -20.5388 -8.6245 -8.6245 -5.6387 -5.6387 -5.3873 -5.3873 -4.8019 -4.8019 -4.4724 -4.4724 -4.0617 -4.0617 -3.8128 -3.8128 5.6696 5.6696 5.8454 5.8454 5.8835 5.8835 9.0788 9.0788 11.4485 11.4485 12.2152 12.2152 12.6549 12.6549 k = 0.3225 0.1862 0.5266 ( 2802 PWs) bands (ev): -20.5526 -20.5526 -20.5321 -20.5321 -8.6203 -8.6203 -5.6322 -5.6322 -5.3746 -5.3746 -4.7781 -4.7781 -4.4916 -4.4916 -4.0900 -4.0900 -3.8167 -3.8167 5.6884 5.6884 5.8294 5.8294 5.8701 5.8701 9.0916 9.0916 11.4295 11.4295 12.2898 12.2898 12.5794 12.5794 k = 0.3150 0.1819 0.5144 ( 2806 PWs) bands (ev): -20.5599 -20.5599 -20.5252 -20.5252 -8.6158 -8.6158 -5.6265 -5.6265 -5.3605 -5.3605 -4.7551 -4.7551 -4.5097 -4.5097 -4.1187 -4.1187 -3.8206 -3.8206 5.7058 5.7058 5.8125 5.8125 5.8564 5.8564 9.1043 9.1043 11.4068 11.4068 12.3670 12.3670 12.5050 12.5050 k = 0.3075 0.1775 0.5021 ( 2806 PWs) bands (ev): -20.5674 -20.5674 -20.5182 -20.5182 -8.6110 -8.6110 -5.6216 -5.6216 -5.3451 -5.3451 -4.7335 -4.7335 -4.5258 -4.5258 -4.1475 -4.1475 -3.8245 -3.8245 5.7213 5.7213 5.7949 5.7949 5.8424 5.8424 9.1170 9.1170 11.3804 11.3804 12.4318 12.4318 12.4462 12.4462 k = 0.3000 0.1732 0.4899 ( 2806 PWs) bands (ev): -20.5751 -20.5751 -20.5111 -20.5111 -8.6058 -8.6058 -5.6175 -5.6175 -5.3285 -5.3285 -4.7145 -4.7145 -4.5389 -4.5389 -4.1765 -4.1765 -3.8284 -3.8284 5.7349 5.7349 5.7767 5.7767 5.8281 5.8281 9.1297 9.1297 11.3501 11.3501 12.3599 12.3599 12.5263 12.5263 k = 0.2925 0.1689 0.4777 ( 2810 PWs) bands (ev): -20.5828 -20.5828 -20.5039 -20.5039 -8.6003 -8.6003 -5.6142 -5.6142 -5.3109 -5.3109 -4.6999 -4.6999 -4.5469 -4.5469 -4.2056 -4.2056 -3.8322 -3.8322 5.7450 5.7450 5.7590 5.7590 5.8138 5.8138 9.1423 9.1423 11.3158 11.3158 12.2893 12.2893 12.6063 12.6063 k = 0.2850 0.1645 0.4654 ( 2806 PWs) bands (ev): -20.5907 -20.5907 -20.4966 -20.4966 -8.5945 -8.5945 -5.6117 -5.6117 -5.2924 -5.2924 -4.6920 -4.6920 -4.5477 -4.5477 -4.2346 -4.2346 -3.8361 -3.8361 5.7354 5.7354 5.7576 5.7576 5.8000 5.8000 9.1549 9.1549 11.2779 11.2779 12.2201 12.2201 12.6842 12.6842 k = 0.2775 0.1602 0.4532 ( 2810 PWs) bands (ev): -20.5986 -20.5986 -20.4892 -20.4892 -8.5884 -8.5884 -5.6098 -5.6098 -5.2731 -5.2731 -4.6918 -4.6918 -4.5401 -4.5401 -4.2635 -4.2635 -3.8398 -3.8398 5.7153 5.7153 5.7617 5.7617 5.7882 5.7882 9.1673 9.1673 11.2364 11.2364 12.1521 12.1521 12.7577 12.7577 k = 0.2700 0.1559 0.4409 ( 2808 PWs) bands (ev): -20.6067 -20.6067 -20.4817 -20.4817 -8.5820 -8.5820 -5.6086 -5.6086 -5.2532 -5.2532 -4.6981 -4.6981 -4.5253 -4.5253 -4.2923 -4.2923 -3.8434 -3.8434 5.6941 5.6941 5.7575 5.7575 5.7830 5.7830 9.1792 9.1792 11.1921 11.1921 12.0855 12.0855 12.8191 12.8191 k = 0.2625 0.1516 0.4287 ( 2812 PWs) bands (ev): -20.6148 -20.6148 -20.4742 -20.4742 -8.5753 -8.5753 -5.6080 -5.6080 -5.2327 -5.2327 -4.7086 -4.7086 -4.5055 -4.5055 -4.3209 -4.3209 -3.8470 -3.8470 5.6722 5.6722 5.7454 5.7454 5.7836 5.7836 9.1903 9.1903 11.1453 11.1453 12.0202 12.0202 12.7794 12.7794 k = 0.2550 0.1472 0.4164 ( 2810 PWs) bands (ev): -20.6229 -20.6229 -20.4667 -20.4667 -8.5683 -8.5683 -5.6080 -5.6080 -5.2119 -5.2119 -4.7214 -4.7214 -4.4828 -4.4828 -4.3492 -4.3492 -3.8504 -3.8504 5.6499 5.6499 5.7308 5.7308 5.7846 5.7846 9.1999 9.1999 11.0968 11.0968 11.9561 11.9561 12.6983 12.6983 k = 0.2475 0.1429 0.4042 ( 2810 PWs) bands (ev): -20.6310 -20.6310 -20.4592 -20.4592 -8.5610 -8.5610 -5.6085 -5.6085 -5.1908 -5.1908 -4.7353 -4.7353 -4.4583 -4.4583 -4.3770 -4.3770 -3.8536 -3.8536 5.6272 5.6272 5.7153 5.7153 5.7843 5.7843 9.2074 9.2074 11.0476 11.0476 11.8932 11.8932 12.6109 12.6109 k = 0.2400 0.1386 0.3919 ( 2816 PWs) bands (ev): -20.6392 -20.6392 -20.4516 -20.4516 -8.5535 -8.5535 -5.6096 -5.6096 -5.1695 -5.1695 -4.7494 -4.7494 -4.4334 -4.4334 -4.4038 -4.4038 -3.8567 -3.8567 5.6042 5.6042 5.6995 5.6995 5.7823 5.7823 9.2119 9.2119 10.9987 10.9987 11.8314 11.8314 12.5206 12.5206 k = 0.2325 0.1342 0.3797 ( 2810 PWs) bands (ev): -20.6473 -20.6473 -20.4441 -20.4441 -8.5458 -8.5458 -5.6111 -5.6111 -5.1481 -5.1481 -4.7635 -4.7635 -4.4336 -4.4336 -4.4044 -4.4044 -3.8595 -3.8595 5.5813 5.5813 5.6836 5.6836 5.7785 5.7785 9.2127 9.2127 10.9512 10.9512 11.7707 11.7707 12.4294 12.4294 k = 0.2250 0.1299 0.3674 ( 2810 PWs) bands (ev): -20.6553 -20.6553 -20.4366 -20.4366 -8.5379 -8.5379 -5.6131 -5.6131 -5.1268 -5.1268 -4.7771 -4.7771 -4.4595 -4.4595 -4.3785 -4.3785 -3.8622 -3.8622 5.5584 5.5584 5.6675 5.6675 5.7729 5.7729 9.2084 9.2084 10.9064 10.9064 11.7110 11.7110 12.3389 12.3389 k = 0.2175 0.1256 0.3552 ( 2814 PWs) bands (ev): -20.6634 -20.6634 -20.4292 -20.4292 -8.5299 -8.5299 -5.6155 -5.6155 -5.1057 -5.1057 -4.7901 -4.7901 -4.4856 -4.4856 -4.3517 -4.3517 -3.8646 -3.8646 5.5358 5.5358 5.6515 5.6515 5.7655 5.7655 9.1982 9.1982 10.8654 10.8654 11.6523 11.6523 12.2503 12.2503 k = 0.2100 0.1212 0.3429 ( 2818 PWs) bands (ev): -20.6713 -20.6713 -20.4219 -20.4219 -8.5217 -8.5217 -5.6182 -5.6182 -5.0847 -5.0847 -4.8025 -4.8025 -4.5111 -4.5111 -4.3248 -4.3248 -3.8668 -3.8668 5.5137 5.5137 5.6356 5.6356 5.7564 5.7564 9.1809 9.1809 10.8296 10.8296 11.5944 11.5944 12.1647 12.1647 k = 0.2025 0.1169 0.3307 ( 2818 PWs) bands (ev): -20.6792 -20.6792 -20.4146 -20.4146 -8.5134 -8.5134 -5.6214 -5.6214 -5.0642 -5.0642 -4.8140 -4.8140 -4.5361 -4.5361 -4.2979 -4.2979 -3.8688 -3.8688 5.4921 5.4921 5.6198 5.6198 5.7458 5.7458 9.1558 9.1558 10.7998 10.7998 11.5374 11.5374 12.0827 12.0827 k = 0.1950 0.1126 0.3184 ( 2818 PWs) bands (ev): -20.6869 -20.6869 -20.4075 -20.4075 -8.5050 -8.5050 -5.6249 -5.6249 -5.0440 -5.0440 -4.8248 -4.8248 -4.5604 -4.5604 -4.2713 -4.2713 -3.8705 -3.8705 5.4713 5.4713 5.6042 5.6042 5.7336 5.7336 9.1221 9.1221 10.7766 10.7766 11.4812 11.4812 12.0051 12.0051 k = 0.1875 0.1083 0.3062 ( 2820 PWs) bands (ev): -20.6945 -20.6945 -20.4004 -20.4004 -8.4966 -8.4966 -5.6287 -5.6287 -5.0243 -5.0243 -4.8346 -4.8346 -4.5841 -4.5841 -4.2448 -4.2448 -3.8719 -3.8719 5.4514 5.4514 5.5888 5.5888 5.7201 5.7201 9.0797 9.0797 10.7602 10.7602 11.4257 11.4257 11.9326 11.9326 k = 0.1800 0.1039 0.2939 ( 2820 PWs) bands (ev): -20.7020 -20.7020 -20.3935 -20.3935 -8.4881 -8.4881 -5.6327 -5.6327 -5.0052 -5.0052 -4.8435 -4.8435 -4.6070 -4.6070 -4.2188 -4.2188 -3.8730 -3.8730 5.4326 5.4326 5.5736 5.5736 5.7053 5.7053 9.0288 9.0288 10.7503 10.7503 11.3710 11.3710 11.8659 11.8659 k = 0.1725 0.0996 0.2817 ( 2818 PWs) bands (ev): -20.7093 -20.7093 -20.3868 -20.3868 -8.4797 -8.4797 -5.6370 -5.6370 -4.9868 -4.9868 -4.8515 -4.8515 -4.6292 -4.6292 -4.1932 -4.1932 -3.8739 -3.8739 5.4150 5.4150 5.5588 5.5588 5.6895 5.6895 8.9699 8.9699 10.7461 10.7461 11.3170 11.3170 11.8057 11.8057 k = 0.1650 0.0953 0.2694 ( 2818 PWs) bands (ev): -20.7165 -20.7165 -20.3802 -20.3802 -8.4713 -8.4713 -5.6415 -5.6415 -4.9691 -4.9691 -4.8586 -4.8586 -4.6506 -4.6506 -4.1681 -4.1681 -3.8745 -3.8745 5.3988 5.3988 5.5443 5.5443 5.6727 5.6727 8.9039 8.9039 10.7462 10.7462 11.2637 11.2637 11.7526 11.7526 k = 0.1575 0.0909 0.2572 ( 2822 PWs) bands (ev): -20.7234 -20.7234 -20.3738 -20.3738 -8.4630 -8.4630 -5.6461 -5.6461 -4.9521 -4.9521 -4.8647 -4.8647 -4.6711 -4.6711 -4.1435 -4.1435 -3.8748 -3.8748 5.3841 5.3841 5.5301 5.5301 5.6550 5.6550 8.8317 8.8317 10.7491 10.7491 11.2113 11.2113 11.7077 11.7077 k = 0.1500 0.0866 0.2449 ( 2818 PWs) bands (ev): -20.7302 -20.7302 -20.3676 -20.3676 -8.4548 -8.4548 -5.6509 -5.6509 -4.9361 -4.9361 -4.8699 -4.8699 -4.6908 -4.6908 -4.1196 -4.1196 -3.8749 -3.8749 5.3709 5.3709 5.5164 5.5164 5.6368 5.6368 8.7545 8.7545 10.7531 10.7531 11.1597 11.1597 11.6717 11.6717 k = 0.1425 0.0823 0.2327 ( 2820 PWs) bands (ev): -20.7367 -20.7367 -20.3616 -20.3616 -8.4468 -8.4468 -5.6557 -5.6557 -4.9212 -4.9212 -4.8740 -4.8740 -4.7097 -4.7097 -4.0965 -4.0965 -3.8748 -3.8748 5.3594 5.3594 5.5032 5.5032 5.6181 5.6181 8.6734 8.6734 10.7564 10.7564 11.1091 11.1091 11.6453 11.6453 k = 0.1350 0.0779 0.2205 ( 2814 PWs) bands (ev): -20.7429 -20.7429 -20.3559 -20.3559 -8.4389 -8.4389 -5.6606 -5.6606 -4.9078 -4.9078 -4.8767 -4.8767 -4.7277 -4.7277 -4.0740 -4.0740 -3.8744 -3.8744 5.3496 5.3496 5.4904 5.4904 5.5991 5.5991 8.5896 8.5896 10.7575 10.7575 11.0595 11.0595 11.6292 11.6292 k = 0.1275 0.0736 0.2082 ( 2814 PWs) bands (ev): -20.7490 -20.7490 -20.3503 -20.3503 -8.4313 -8.4313 -5.6654 -5.6654 -4.8973 -4.8973 -4.8766 -4.8766 -4.7447 -4.7447 -4.0525 -4.0525 -3.8739 -3.8739 5.3416 5.3416 5.4781 5.4781 5.5799 5.5799 8.5041 8.5041 10.7554 10.7554 11.0111 11.0111 11.6234 11.6234 k = 0.1200 0.0693 0.1960 ( 2794 PWs) bands (ev): -20.7547 -20.7547 -20.3450 -20.3450 -8.4239 -8.4239 -5.6702 -5.6702 -4.8924 -4.8924 -4.8712 -4.8712 -4.7608 -4.7608 -4.0318 -4.0318 -3.8731 -3.8731 5.3354 5.3354 5.4664 5.4664 5.5608 5.5608 8.4179 8.4179 10.7494 10.7494 10.9641 10.9641 11.6276 11.6276 k = 0.1125 0.0650 0.1837 ( 2794 PWs) bands (ev): -20.7602 -20.7602 -20.3400 -20.3400 -8.4168 -8.4168 -5.6750 -5.6750 -4.8916 -4.8916 -4.8619 -4.8619 -4.7760 -4.7760 -4.0120 -4.0120 -3.8722 -3.8722 5.3309 5.3309 5.4553 5.4553 5.5419 5.5419 8.3319 8.3319 10.7396 10.7396 10.9187 10.9187 11.6410 11.6410 k = 0.1050 0.0606 0.1715 ( 2792 PWs) bands (ev): -20.7654 -20.7654 -20.3352 -20.3352 -8.4101 -8.4101 -5.6796 -5.6796 -4.8919 -4.8919 -4.8519 -4.8519 -4.7902 -4.7902 -3.9933 -3.9933 -3.8712 -3.8712 5.3281 5.3281 5.4447 5.4447 5.5234 5.5234 8.2469 8.2469 10.7264 10.7264 10.8750 10.8750 11.6621 11.6621 k = 0.0975 0.0563 0.1592 ( 2792 PWs) bands (ev): -20.7702 -20.7702 -20.3308 -20.3308 -8.4036 -8.4036 -5.6840 -5.6840 -4.8923 -4.8923 -4.8422 -4.8422 -4.8035 -4.8035 -3.9756 -3.9756 -3.8701 -3.8701 5.3269 5.3269 5.4348 5.4348 5.5055 5.5055 8.1638 8.1638 10.7105 10.7105 10.8332 10.8332 11.6896 11.6896 k = 0.0900 0.0520 0.1470 ( 2788 PWs) bands (ev): -20.7748 -20.7748 -20.3266 -20.3266 -8.3975 -8.3975 -5.6883 -5.6883 -4.8925 -4.8925 -4.8334 -4.8334 -4.8156 -4.8156 -3.9590 -3.9590 -3.8689 -3.8689 5.3272 5.3272 5.4255 5.4255 5.4882 5.4882 8.0833 8.0833 10.6929 10.6929 10.7935 10.7935 11.7218 11.7218 k = 0.0825 0.0476 0.1347 ( 2789 PWs) bands (ev): -20.7790 -20.7790 -20.3227 -20.3227 -8.3918 -8.3918 -5.6923 -5.6923 -4.8925 -4.8925 -4.8291 -4.8291 -4.8229 -4.8229 -3.9435 -3.9435 -3.8677 -3.8677 5.3288 5.3288 5.4169 5.4169 5.4718 5.4718 8.0060 8.0060 10.6743 10.6743 10.7561 10.7561 11.7572 11.7572 k = 0.0750 0.0433 0.1225 ( 2781 PWs) bands (ev): -20.7829 -20.7829 -20.3191 -20.3191 -8.3866 -8.3866 -5.6961 -5.6961 -4.8922 -4.8922 -4.8381 -4.8381 -4.8167 -4.8167 -3.9293 -3.9293 -3.8665 -3.8665 5.3315 5.3315 5.4090 5.4090 5.4565 5.4565 7.9326 7.9326 10.6554 10.6554 10.7213 10.7213 11.7942 11.7942 k = 0.0675 0.0390 0.1102 ( 2777 PWs) bands (ev): -20.7865 -20.7865 -20.3159 -20.3159 -8.3817 -8.3817 -5.6996 -5.6996 -4.8918 -4.8918 -4.8474 -4.8474 -4.8102 -4.8102 -3.9163 -3.9163 -3.8654 -3.8654 5.3350 5.3350 5.4018 5.4018 5.4424 5.4424 7.8638 7.8638 10.6370 10.6370 10.6892 10.6892 11.8317 11.8317 k = 0.0600 0.0346 0.0980 ( 2777 PWs) bands (ev): -20.7897 -20.7897 -20.3129 -20.3129 -8.3773 -8.3773 -5.7029 -5.7029 -4.8912 -4.8912 -4.8557 -4.8557 -4.8043 -4.8043 -3.9045 -3.9045 -3.8642 -3.8642 5.3391 5.3391 5.3955 5.3955 5.4295 5.4295 7.8002 7.8002 10.6194 10.6194 10.6600 10.6600 11.8683 11.8683 k = 0.0525 0.0303 0.0857 ( 2773 PWs) bands (ev): -20.7925 -20.7925 -20.3103 -20.3103 -8.3734 -8.3734 -5.7057 -5.7057 -4.8906 -4.8906 -4.8631 -4.8631 -4.7991 -4.7991 -3.8940 -3.8940 -3.8632 -3.8632 5.3432 5.3432 5.3900 5.3900 5.4182 5.4182 7.7424 7.7424 10.6032 10.6032 10.6338 10.6338 11.9031 11.9031 k = 0.0450 0.0260 0.0735 ( 2767 PWs) bands (ev): -20.7950 -20.7950 -20.3080 -20.3080 -8.3700 -8.3700 -5.7083 -5.7083 -4.8899 -4.8899 -4.8696 -4.8696 -4.7947 -4.7947 -3.8849 -3.8849 -3.8622 -3.8622 5.3470 5.3470 5.3857 5.3857 5.4084 5.4084 7.6909 7.6909 10.5885 10.5885 10.6108 10.6108 11.9352 11.9352 k = 0.0375 0.0217 0.0612 ( 2755 PWs) bands (ev): -20.7971 -20.7971 -20.3061 -20.3061 -8.3671 -8.3671 -5.7105 -5.7105 -4.8892 -4.8892 -4.8750 -4.8750 -4.7910 -4.7910 -3.8771 -3.8771 -3.8614 -3.8614 5.3499 5.3499 5.3827 5.3827 5.4002 5.4002 7.6463 7.6463 10.5758 10.5758 10.5912 10.5912 11.9636 11.9636 k = 0.0300 0.0173 0.0490 ( 2751 PWs) bands (ev): -20.7988 -20.7988 -20.3045 -20.3045 -8.3647 -8.3647 -5.7123 -5.7123 -4.8886 -4.8886 -4.8795 -4.8795 -4.7880 -4.7880 -3.8707 -3.8707 -3.8606 -3.8606 5.3515 5.3515 5.3812 5.3812 5.3937 5.3937 7.6091 7.6091 10.5651 10.5651 10.5749 10.5749 11.9877 11.9877 k = 0.0225 0.0130 0.0367 ( 2739 PWs) bands (ev): -20.8002 -20.8002 -20.3033 -20.3033 -8.3628 -8.3628 -5.7137 -5.7137 -4.8881 -4.8881 -4.8829 -4.8829 -4.7857 -4.7857 -3.8658 -3.8658 -3.8601 -3.8601 5.3518 5.3518 5.3812 5.3812 5.3888 5.3888 7.5796 7.5796 10.5567 10.5567 10.5622 10.5622 12.0065 12.0065 k = 0.0150 0.0087 0.0245 ( 2741 PWs) bands (ev): -20.8011 -20.8011 -20.3024 -20.3024 -8.3614 -8.3614 -5.7147 -5.7147 -4.8877 -4.8877 -4.8854 -4.8854 -4.7840 -4.7840 -3.8622 -3.8622 -3.8596 -3.8596 5.3514 5.3514 5.3818 5.3818 5.3854 5.3854 7.5583 7.5583 10.5506 10.5506 10.5530 10.5530 12.0189 12.0189 k = 0.0075 0.0043 0.0122 ( 2741 PWs) bands (ev): -20.8017 -20.8017 -20.3019 -20.3019 -8.3606 -8.3606 -5.7153 -5.7153 -4.8875 -4.8875 -4.8869 -4.8869 -4.7831 -4.7831 -3.8600 -3.8600 -3.8594 -3.8594 5.3508 5.3508 5.3825 5.3825 5.3834 5.3834 7.5454 7.5454 10.5469 10.5469 10.5475 10.5475 12.0233 12.0233 k = 0.0000 0.0000 0.0000 ( 2741 PWs) bands (ev): -20.8019 -20.8019 -20.3017 -20.3017 -8.3603 -8.3603 -5.7155 -5.7155 -4.8874 -4.8874 -4.8874 -4.8874 -4.7827 -4.7827 -3.8593 -3.8593 -3.8593 -3.8593 5.3506 5.3506 5.3828 5.3828 5.3828 5.3828 7.5411 7.5411 10.5457 10.5457 10.5457 10.5457 12.0237 12.0237 k = 0.0000 0.0000 0.0000 ( 2741 PWs) bands (ev): -20.8019 -20.8019 -20.3017 -20.3017 -8.3603 -8.3603 -5.7155 -5.7155 -4.8874 -4.8874 -4.8874 -4.8874 -4.7827 -4.7827 -3.8593 -3.8593 -3.8593 -3.8593 5.3506 5.3506 5.3828 5.3828 5.3828 5.3828 7.5411 7.5411 10.5457 10.5457 10.5457 10.5457 12.0237 12.0237 k = 0.0122 0.0070 0.0050 ( 2741 PWs) bands (ev): -20.8017 -20.8017 -20.3019 -20.3019 -8.3606 -8.3606 -5.7153 -5.7153 -4.8872 -4.8872 -4.8871 -4.8871 -4.7831 -4.7831 -3.8598 -3.8598 -3.8596 -3.8596 5.3508 5.3508 5.3826 5.3826 5.3833 5.3833 7.5454 7.5454 10.5472 10.5472 10.5473 10.5473 12.0232 12.0232 k = 0.0244 0.0141 0.0100 ( 2740 PWs) bands (ev): -20.8011 -20.8011 -20.3024 -20.3024 -8.3614 -8.3614 -5.7147 -5.7147 -4.8868 -4.8868 -4.8863 -4.8863 -4.7840 -4.7840 -3.8614 -3.8614 -3.8605 -3.8605 5.3515 5.3515 5.3821 5.3821 5.3850 5.3850 7.5582 7.5582 10.5516 10.5516 10.5520 10.5520 12.0185 12.0185 k = 0.0366 0.0211 0.0149 ( 2740 PWs) bands (ev): -20.8002 -20.8002 -20.3033 -20.3033 -8.3628 -8.3628 -5.7137 -5.7137 -4.8861 -4.8861 -4.8850 -4.8850 -4.7857 -4.7857 -3.8639 -3.8639 -3.8619 -3.8619 5.3522 5.3522 5.3817 5.3817 5.3878 5.3878 7.5793 7.5793 10.5590 10.5590 10.5598 10.5598 12.0055 12.0055 k = 0.0488 0.0282 0.0199 ( 2746 PWs) bands (ev): -20.7988 -20.7988 -20.3045 -20.3045 -8.3646 -8.3646 -5.7122 -5.7122 -4.8851 -4.8851 -4.8831 -4.8831 -4.7879 -4.7879 -3.8674 -3.8674 -3.8639 -3.8639 5.3528 5.3528 5.3819 5.3819 5.3917 5.3917 7.6085 7.6085 10.5693 10.5693 10.5707 10.5707 11.9857 11.9857 k = 0.0610 0.0352 0.0249 ( 2758 PWs) bands (ev): -20.7971 -20.7971 -20.3061 -20.3061 -8.3670 -8.3670 -5.7104 -5.7104 -4.8838 -4.8838 -4.8807 -4.8807 -4.7909 -4.7909 -3.8720 -3.8720 -3.8665 -3.8665 5.3528 5.3528 5.3834 5.3834 5.3966 5.3966 7.6454 7.6454 10.5825 10.5825 10.5847 10.5847 11.9605 11.9605 k = 0.0732 0.0422 0.0299 ( 2767 PWs) bands (ev): -20.7950 -20.7950 -20.3080 -20.3080 -8.3699 -8.3699 -5.7081 -5.7081 -4.8821 -4.8821 -4.8777 -4.8777 -4.7945 -4.7945 -3.8775 -3.8775 -3.8697 -3.8697 5.3519 5.3519 5.3865 5.3865 5.4026 5.4026 7.6896 7.6896 10.5986 10.5986 10.6017 10.6017 11.9306 11.9306 k = 0.0854 0.0493 0.0349 ( 2767 PWs) bands (ev): -20.7926 -20.7926 -20.3103 -20.3103 -8.3733 -8.3733 -5.7054 -5.7054 -4.8800 -4.8800 -4.8742 -4.8742 -4.7988 -4.7988 -3.8840 -3.8840 -3.8736 -3.8736 5.3504 5.3504 5.3913 5.3913 5.4096 5.4096 7.7406 7.7406 10.6175 10.6175 10.6217 10.6217 11.8967 11.8967 k = 0.0976 0.0563 0.0398 ( 2767 PWs) bands (ev): -20.7897 -20.7897 -20.3129 -20.3129 -8.3771 -8.3771 -5.7022 -5.7022 -4.8775 -4.8775 -4.8702 -4.8702 -4.8038 -4.8038 -3.8915 -3.8915 -3.8780 -3.8780 5.3488 5.3488 5.3977 5.3977 5.4176 5.4176 7.7978 7.7978 10.6392 10.6392 10.6447 10.6447 11.8594 11.8594 k = 0.1098 0.0634 0.0448 ( 2788 PWs) bands (ev): -20.7865 -20.7865 -20.3158 -20.3158 -8.3814 -8.3814 -5.6985 -5.6985 -4.8746 -4.8746 -4.8656 -4.8656 -4.8095 -4.8095 -3.8998 -3.8998 -3.8832 -3.8832 5.3474 5.3474 5.4053 5.4053 5.4265 5.4265 7.8607 7.8607 10.6637 10.6637 10.6706 10.6706 11.8195 11.8195 k = 0.1220 0.0704 0.0498 ( 2788 PWs) bands (ev): -20.7830 -20.7830 -20.3191 -20.3191 -8.3862 -8.3862 -5.6944 -5.6944 -4.8712 -4.8712 -4.8605 -4.8605 -4.8159 -4.8159 -3.9091 -3.9091 -3.8890 -3.8890 5.3468 5.3468 5.4140 5.4140 5.4364 5.4364 7.9288 7.9288 10.6909 10.6909 10.6992 10.6992 11.7778 11.7778 k = 0.1341 0.0774 0.0548 ( 2785 PWs) bands (ev): -20.7791 -20.7791 -20.3227 -20.3227 -8.3913 -8.3913 -5.6898 -5.6898 -4.8673 -4.8673 -4.8548 -4.8548 -4.8229 -4.8229 -3.9193 -3.9193 -3.8954 -3.8954 5.3472 5.3472 5.4237 5.4237 5.4471 5.4471 8.0013 8.0013 10.7207 10.7207 10.7307 10.7307 11.7351 11.7351 k = 0.1463 0.0845 0.0597 ( 2797 PWs) bands (ev): -20.7748 -20.7748 -20.3266 -20.3266 -8.3969 -8.3969 -5.6846 -5.6846 -4.8630 -4.8630 -4.8486 -4.8486 -4.8306 -4.8306 -3.9303 -3.9303 -3.9026 -3.9026 5.3488 5.3488 5.4343 5.4343 5.4586 5.4586 8.0777 8.0777 10.7530 10.7530 10.7647 10.7647 11.6920 11.6920 k = 0.1585 0.0915 0.0647 ( 2803 PWs) bands (ev): -20.7702 -20.7702 -20.3309 -20.3309 -8.4028 -8.4028 -5.6790 -5.6790 -4.8585 -4.8585 -4.8419 -4.8419 -4.8386 -4.8386 -3.9421 -3.9421 -3.9105 -3.9105 5.3518 5.3518 5.4456 5.4456 5.4708 5.4708 8.1573 8.1573 10.7879 10.7879 10.8014 10.8014 11.6494 11.6494 k = 0.1707 0.0986 0.0697 ( 2800 PWs) bands (ev): -20.7653 -20.7653 -20.3355 -20.3355 -8.4090 -8.4090 -5.6728 -5.6728 -4.8556 -4.8556 -4.8452 -4.8452 -4.8346 -4.8346 -3.9547 -3.9547 -3.9191 -3.9191 5.3565 5.3565 5.4576 5.4576 5.4837 5.4837 8.2394 8.2394 10.8251 10.8251 10.8404 10.8404 11.6082 11.6082 k = 0.1829 0.1056 0.0747 ( 2803 PWs) bands (ev): -20.7601 -20.7601 -20.3403 -20.3403 -8.4155 -8.4155 -5.6661 -5.6661 -4.8611 -4.8611 -4.8435 -4.8435 -4.8268 -4.8268 -3.9681 -3.9681 -3.9284 -3.9284 5.3627 5.3627 5.4703 5.4703 5.4972 5.4972 8.3234 8.3234 10.8646 10.8646 10.8819 10.8819 11.5691 11.5691 k = 0.1951 0.1127 0.0797 ( 2803 PWs) bands (ev): -20.7545 -20.7545 -20.3455 -20.3455 -8.4222 -8.4222 -5.6588 -5.6588 -4.8710 -4.8710 -4.8373 -4.8373 -4.8185 -4.8185 -3.9822 -3.9822 -3.9385 -3.9385 5.3707 5.3707 5.4835 5.4835 5.5112 5.5112 8.4086 8.4086 10.9063 10.9063 10.9256 10.9256 11.5328 11.5328 k = 0.2073 0.1197 0.0846 ( 2803 PWs) bands (ev): -20.7486 -20.7486 -20.3510 -20.3510 -8.4292 -8.4292 -5.6510 -5.6510 -4.8821 -4.8821 -4.8300 -4.8300 -4.8097 -4.8097 -3.9969 -3.9969 -3.9493 -3.9493 5.3805 5.3805 5.4971 5.4971 5.5257 5.5257 8.4942 8.4942 10.9501 10.9501 10.9714 10.9714 11.5003 11.5003 k = 0.2195 0.1267 0.0896 ( 2809 PWs) bands (ev): -20.7425 -20.7425 -20.3567 -20.3567 -8.4363 -8.4363 -5.6426 -5.6426 -4.8941 -4.8941 -4.8218 -4.8218 -4.8003 -4.8003 -4.0123 -4.0123 -3.9608 -3.9608 5.3918 5.3918 5.5112 5.5112 5.5406 5.5406 8.5795 8.5795 10.9958 10.9958 11.0191 11.0191 11.4721 11.4721 k = 0.2317 0.1338 0.0946 ( 2794 PWs) bands (ev): -20.7360 -20.7360 -20.3627 -20.3627 -8.4436 -8.4436 -5.6337 -5.6337 -4.9068 -4.9068 -4.8129 -4.8129 -4.7904 -4.7904 -4.0283 -4.0283 -3.9730 -3.9730 5.4048 5.4048 5.5255 5.5255 5.5557 5.5557 8.6638 8.6638 11.0434 11.0434 11.0686 11.0686 11.4491 11.4491 k = 0.2439 0.1408 0.0996 ( 2806 PWs) bands (ev): -20.7293 -20.7293 -20.3691 -20.3691 -8.4510 -8.4510 -5.6242 -5.6242 -4.9201 -4.9201 -4.8032 -4.8032 -4.7799 -4.7799 -4.0449 -4.0449 -3.9860 -3.9860 5.4193 5.4193 5.5400 5.5400 5.5711 5.5711 8.7464 8.7464 11.0926 11.0926 11.1198 11.1198 11.4319 11.4319 k = 0.2561 0.1479 0.1046 ( 2809 PWs) bands (ev): -20.7223 -20.7223 -20.3756 -20.3756 -8.4584 -8.4584 -5.6141 -5.6141 -4.9341 -4.9341 -4.7929 -4.7929 -4.7690 -4.7690 -4.0620 -4.0620 -3.9996 -3.9996 5.4351 5.4351 5.5546 5.5546 5.5865 5.5865 8.8264 8.8264 11.1433 11.1433 11.1725 11.1725 11.4213 11.4213 k = 0.2683 0.1549 0.1095 ( 2815 PWs) bands (ev): -20.7150 -20.7150 -20.3824 -20.3824 -8.4658 -8.4658 -5.6034 -5.6034 -4.9486 -4.9486 -4.7820 -4.7820 -4.7575 -4.7575 -4.0796 -4.0796 -4.0138 -4.0138 5.4521 5.4521 5.5693 5.5693 5.6020 5.6020 8.9032 8.9032 11.1951 11.1951 11.2263 11.2263 11.4176 11.4176 k = 0.2805 0.1619 0.1145 ( 2809 PWs) bands (ev): -20.7076 -20.7076 -20.3895 -20.3895 -8.4732 -8.4732 -5.5923 -5.5923 -4.9636 -4.9636 -4.7703 -4.7703 -4.7456 -4.7456 -4.0976 -4.0976 -4.0287 -4.0287 5.4701 5.4701 5.5840 5.5840 5.6175 5.6175 8.9761 8.9761 11.2480 11.2480 11.2813 11.2813 11.4214 11.4214 k = 0.2927 0.1690 0.1195 ( 2803 PWs) bands (ev): -20.6998 -20.6998 -20.3968 -20.3968 -8.4804 -8.4804 -5.5805 -5.5805 -4.9791 -4.9791 -4.7581 -4.7581 -4.7331 -4.7331 -4.1160 -4.1160 -4.0442 -4.0442 5.4889 5.4889 5.5985 5.5985 5.6327 5.6327 9.0448 9.0448 11.3013 11.3013 11.3370 11.3370 11.4332 11.4332 k = 0.3049 0.1760 0.1245 ( 2812 PWs) bands (ev): -20.6919 -20.6919 -20.4043 -20.4043 -8.4876 -8.4876 -5.5683 -5.5683 -4.9951 -4.9951 -4.7452 -4.7452 -4.7202 -4.7202 -4.1348 -4.1348 -4.0602 -4.0602 5.5083 5.5083 5.6128 5.6128 5.6478 5.6478 9.1086 9.1086 11.3546 11.3546 11.3932 11.3932 11.4532 11.4532 k = 0.3171 0.1831 0.1294 ( 2818 PWs) bands (ev): -20.6838 -20.6838 -20.4121 -20.4121 -8.4946 -8.4946 -5.5556 -5.5556 -5.0114 -5.0114 -4.7318 -4.7318 -4.7067 -4.7067 -4.1539 -4.1539 -4.0766 -4.0766 5.5281 5.5281 5.6268 5.6268 5.6624 5.6624 9.1674 9.1674 11.4069 11.4069 11.4497 11.4497 11.4818 11.4818 k = 0.3293 0.1901 0.1344 ( 2812 PWs) bands (ev): -20.6754 -20.6754 -20.4200 -20.4200 -8.5013 -8.5013 -5.5423 -5.5423 -5.0282 -5.0282 -4.7179 -4.7179 -4.6928 -4.6928 -4.1733 -4.1733 -4.0935 -4.0935 5.5480 5.5480 5.6404 5.6404 5.6767 5.6767 9.2210 9.2210 11.4573 11.4573 11.5061 11.5061 11.5192 11.5192 k = 0.3415 0.1971 0.1394 ( 2818 PWs) bands (ev): -20.6669 -20.6669 -20.4282 -20.4282 -8.5078 -8.5078 -5.5287 -5.5287 -5.0452 -5.0452 -4.7035 -4.7035 -4.6784 -4.6784 -4.1929 -4.1929 -4.1107 -4.1107 5.5677 5.5677 5.6535 5.6535 5.6904 5.6904 9.2694 9.2694 11.5056 11.5056 11.5621 11.5621 11.5645 11.5645 k = 0.3537 0.2042 0.1444 ( 2818 PWs) bands (ev): -20.6583 -20.6583 -20.4365 -20.4365 -8.5140 -8.5140 -5.5146 -5.5146 -5.0625 -5.0625 -4.6888 -4.6888 -4.6636 -4.6636 -4.2127 -4.2127 -4.1281 -4.1281 5.5871 5.5871 5.6661 5.6661 5.7035 5.7035 9.3128 9.3128 11.5530 11.5530 11.6152 11.6152 11.6172 11.6172 k = 0.3659 0.2112 0.1494 ( 2815 PWs) bands (ev): -20.6494 -20.6494 -20.4450 -20.4450 -8.5199 -8.5199 -5.5001 -5.5001 -5.0799 -5.0799 -4.6738 -4.6738 -4.6483 -4.6483 -4.2327 -4.2327 -4.1457 -4.1457 5.6058 5.6058 5.6781 5.6781 5.7160 5.7160 9.3515 9.3515 11.6005 11.6005 11.6686 11.6686 11.6711 11.6711 k = 0.3780 0.2183 0.1543 ( 2815 PWs) bands (ev): -20.6405 -20.6405 -20.4536 -20.4536 -8.5253 -8.5253 -5.4854 -5.4854 -5.0975 -5.0975 -4.6585 -4.6585 -4.6326 -4.6326 -4.2528 -4.2528 -4.1633 -4.1633 5.6237 5.6237 5.6893 5.6893 5.7276 5.7276 9.3857 9.3857 11.6482 11.6482 11.7228 11.7228 11.7232 11.7232 k = 0.3902 0.2253 0.1593 ( 2821 PWs) bands (ev): -20.6314 -20.6314 -20.4625 -20.4625 -8.5304 -8.5304 -5.4703 -5.4703 -5.1152 -5.1152 -4.6433 -4.6433 -4.6164 -4.6164 -4.2730 -4.2730 -4.1808 -4.1808 5.6405 5.6405 5.6999 5.6999 5.7384 5.7384 9.4157 9.4157 11.6952 11.6952 11.7730 11.7730 11.7767 11.7767 k = 0.4024 0.2323 0.1643 ( 2821 PWs) bands (ev): -20.6222 -20.6222 -20.4714 -20.4714 -8.5350 -8.5350 -5.4551 -5.4551 -5.1327 -5.1327 -4.6281 -4.6281 -4.5999 -4.5999 -4.2932 -4.2932 -4.1980 -4.1980 5.6560 5.6560 5.7096 5.7096 5.7482 5.7482 9.4419 9.4419 11.7407 11.7407 11.8200 11.8200 11.8291 11.8291 k = 0.4146 0.2394 0.1693 ( 2824 PWs) bands (ev): -20.6129 -20.6129 -20.4805 -20.4805 -8.5392 -8.5392 -5.4398 -5.4398 -5.1501 -5.1501 -4.6132 -4.6132 -4.5830 -4.5830 -4.3134 -4.3134 -4.2146 -4.2146 5.6700 5.6700 5.7185 5.7185 5.7571 5.7571 9.4645 9.4645 11.7836 11.7836 11.8635 11.8635 11.8788 11.8788 k = 0.4268 0.2464 0.1743 ( 2821 PWs) bands (ev): -20.6035 -20.6035 -20.4896 -20.4896 -8.5428 -8.5428 -5.4247 -5.4247 -5.1671 -5.1671 -4.5989 -4.5989 -4.5657 -4.5657 -4.3335 -4.3335 -4.2305 -4.2305 5.6824 5.6824 5.7264 5.7264 5.7649 5.7649 9.4839 9.4839 11.8229 11.8229 11.9030 11.9030 11.9248 11.9248 k = 0.4390 0.2535 0.1792 ( 2821 PWs) bands (ev): -20.5940 -20.5940 -20.4989 -20.4989 -8.5459 -8.5459 -5.4098 -5.4098 -5.1836 -5.1836 -4.5856 -4.5856 -4.5481 -4.5481 -4.3535 -4.3535 -4.2453 -4.2453 5.6930 5.6930 5.7333 5.7333 5.7716 5.7716 9.5000 9.5000 11.8578 11.8578 11.9377 11.9377 11.9660 11.9660 k = 0.4512 0.2605 0.1842 ( 2809 PWs) bands (ev): -20.5845 -20.5845 -20.5083 -20.5083 -8.5485 -8.5485 -5.3956 -5.3956 -5.1990 -5.1990 -4.5735 -4.5735 -4.5303 -4.5303 -4.3734 -4.3734 -4.2585 -4.2585 5.7017 5.7017 5.7392 5.7392 5.7772 5.7772 9.5132 9.5132 11.8874 11.8874 11.9672 11.9672 12.0013 12.0013 k = 0.4634 0.2676 0.1892 ( 2809 PWs) bands (ev): -20.5750 -20.5750 -20.5177 -20.5177 -8.5505 -8.5505 -5.3827 -5.3827 -5.2130 -5.2130 -4.5632 -4.5632 -4.5123 -4.5123 -4.3930 -4.3930 -4.2696 -4.2696 5.7085 5.7085 5.7439 5.7439 5.7815 5.7815 9.5233 9.5233 11.9111 11.9111 11.9908 11.9908 12.0297 12.0297 k = 0.4756 0.2746 0.1942 ( 2812 PWs) bands (ev): -20.5654 -20.5654 -20.5272 -20.5272 -8.5520 -8.5520 -5.3719 -5.3719 -5.2245 -5.2245 -4.5553 -4.5553 -4.4944 -4.4944 -4.4121 -4.4121 -4.2782 -4.2782 5.7134 5.7134 5.7473 5.7473 5.7847 5.7847 9.5306 9.5306 11.9284 11.9284 12.0081 12.0081 12.0505 12.0505 k = 0.4878 0.2816 0.1991 ( 2818 PWs) bands (ev): -20.5559 -20.5559 -20.5367 -20.5367 -8.5529 -8.5529 -5.3645 -5.3645 -5.2324 -5.2324 -4.5502 -4.5502 -4.4775 -4.4775 -4.4296 -4.4296 -4.2836 -4.2836 5.7163 5.7163 5.7494 5.7494 5.7865 5.7865 9.5349 9.5349 11.9390 11.9390 12.0186 12.0186 12.0632 12.0632 k = 0.5000 0.2887 0.2041 ( 2824 PWs) bands (ev): -20.5470 -20.5470 -20.5455 -20.5455 -8.5532 -8.5532 -5.3618 -5.3618 -5.2352 -5.2352 -4.5485 -4.5485 -4.4678 -4.4678 -4.4396 -4.4396 -4.2855 -4.2855 5.7172 5.7172 5.7501 5.7501 5.7872 5.7872 9.5364 9.5364 11.9425 11.9425 12.0221 12.0221 12.0675 12.0675 k = 0.5000 0.2887 0.2041 ( 2824 PWs) bands (ev): -20.5470 -20.5470 -20.5455 -20.5455 -8.5532 -8.5532 -5.3618 -5.3618 -5.2352 -5.2352 -4.5485 -4.5485 -4.4678 -4.4678 -4.4396 -4.4396 -4.2855 -4.2855 5.7172 5.7172 5.7501 5.7501 5.7872 5.7872 9.5364 9.5364 11.9425 11.9425 12.0221 12.0221 12.0675 12.0675 k = 0.5043 0.2762 0.2112 ( 2818 PWs) bands (ev): -20.5470 -20.5470 -20.5455 -20.5455 -8.5534 -8.5534 -5.3628 -5.3628 -5.2359 -5.2359 -4.5527 -4.5527 -4.4685 -4.4685 -4.4342 -4.4342 -4.2839 -4.2839 5.7174 5.7174 5.7503 5.7503 5.7873 5.7873 9.5345 9.5345 11.9432 11.9432 12.0233 12.0233 12.0673 12.0673 k = 0.5086 0.2638 0.2182 ( 2814 PWs) bands (ev): -20.5470 -20.5470 -20.5455 -20.5455 -8.5540 -8.5540 -5.3658 -5.3658 -5.2378 -5.2378 -4.5635 -4.5635 -4.4704 -4.4704 -4.4199 -4.4199 -4.2790 -4.2790 5.7180 5.7180 5.7507 5.7507 5.7876 5.7876 9.5290 9.5290 11.9451 11.9451 12.0268 12.0268 12.0669 12.0669 k = 0.5129 0.2513 0.2252 ( 2815 PWs) bands (ev): -20.5469 -20.5469 -20.5454 -20.5454 -8.5551 -8.5551 -5.3708 -5.3708 -5.2410 -5.2410 -4.5774 -4.5774 -4.4734 -4.4734 -4.4002 -4.4002 -4.2712 -4.2712 5.7189 5.7189 5.7514 5.7514 5.7881 5.7881 9.5200 9.5200 11.9476 11.9476 12.0323 12.0323 12.0667 12.0667 k = 0.5172 0.2389 0.2323 ( 2817 PWs) bands (ev): -20.5468 -20.5468 -20.5453 -20.5453 -8.5566 -8.5566 -5.3777 -5.3777 -5.2454 -5.2454 -4.5925 -4.5925 -4.4770 -4.4770 -4.3776 -4.3776 -4.2606 -4.2606 5.7198 5.7198 5.7524 5.7524 5.7891 5.7891 9.5078 9.5078 11.9501 11.9501 12.0392 12.0392 12.0673 12.0673 k = 0.5216 0.2265 0.2393 ( 2817 PWs) bands (ev): -20.5467 -20.5467 -20.5452 -20.5452 -8.5584 -8.5584 -5.3864 -5.3864 -5.2507 -5.2507 -4.6077 -4.6077 -4.4809 -4.4809 -4.3534 -4.3534 -4.2473 -4.2473 5.7207 5.7207 5.7538 5.7538 5.7905 5.7905 9.4926 9.4926 11.9513 11.9513 12.0466 12.0466 12.0698 12.0698 k = 0.5259 0.2140 0.2464 ( 2825 PWs) bands (ev): -20.5466 -20.5466 -20.5451 -20.5451 -8.5607 -8.5607 -5.3968 -5.3968 -5.2568 -5.2568 -4.6226 -4.6226 -4.4848 -4.4848 -4.3286 -4.3286 -4.2316 -4.2316 5.7212 5.7212 5.7557 5.7557 5.7926 5.7926 9.4747 9.4747 11.9504 11.9504 12.0527 12.0527 12.0759 12.0759 k = 0.5302 0.2016 0.2534 ( 2827 PWs) bands (ev): -20.5465 -20.5465 -20.5448 -20.5448 -8.5633 -8.5633 -5.4088 -5.4088 -5.2637 -5.2637 -4.6371 -4.6371 -4.4883 -4.4883 -4.3039 -4.3039 -4.2135 -4.2135 5.7209 5.7209 5.7583 5.7583 5.7954 5.7954 9.4547 9.4547 11.9468 11.9468 12.0555 12.0555 12.0869 12.0869 k = 0.5345 0.1891 0.2604 ( 2825 PWs) bands (ev): -20.5465 -20.5465 -20.5445 -20.5445 -8.5662 -8.5662 -5.4222 -5.4222 -5.2711 -5.2711 -4.6512 -4.6512 -4.4911 -4.4911 -4.2799 -4.2799 -4.1930 -4.1930 5.7197 5.7197 5.7619 5.7619 5.7990 5.7990 9.4328 9.4328 11.9404 11.9404 12.0544 12.0544 12.1026 12.1026 k = 0.5388 0.1767 0.2675 ( 2819 PWs) bands (ev): -20.5466 -20.5466 -20.5440 -20.5440 -8.5695 -8.5695 -5.4367 -5.4367 -5.2791 -5.2791 -4.6650 -4.6650 -4.4932 -4.4932 -4.2569 -4.2569 -4.1703 -4.1703 5.7174 5.7174 5.7664 5.7664 5.8032 5.8032 9.4094 9.4094 11.9316 11.9316 12.0491 12.0491 12.1222 12.1222 k = 0.5431 0.1642 0.2745 ( 2821 PWs) bands (ev): -20.5468 -20.5468 -20.5434 -20.5434 -8.5731 -8.5731 -5.4520 -5.4520 -5.2874 -5.2874 -4.6786 -4.6786 -4.4943 -4.4943 -4.2349 -4.2349 -4.1457 -4.1457 5.7140 5.7140 5.7717 5.7717 5.8083 5.8083 9.3850 9.3850 11.9207 11.9207 12.0395 12.0395 12.1450 12.1450 k = 0.5474 0.1518 0.2816 ( 2819 PWs) bands (ev): -20.5470 -20.5470 -20.5427 -20.5427 -8.5768 -8.5768 -5.4681 -5.4681 -5.2961 -5.2961 -4.6920 -4.6920 -4.4943 -4.4943 -4.2139 -4.2139 -4.1197 -4.1197 5.7097 5.7097 5.7778 5.7778 5.8139 5.8139 9.3598 9.3598 11.9079 11.9079 12.0256 12.0256 12.1707 12.1707 k = 0.5517 0.1394 0.2886 ( 2817 PWs) bands (ev): -20.5474 -20.5474 -20.5419 -20.5419 -8.5809 -8.5809 -5.4845 -5.4845 -5.3051 -5.3051 -4.7055 -4.7055 -4.4932 -4.4932 -4.1937 -4.1937 -4.0929 -4.0929 5.7046 5.7046 5.7847 5.7847 5.8202 5.8202 9.3342 9.3342 11.8930 11.8930 12.0085 12.0085 12.1990 12.1990 k = 0.5560 0.1269 0.2956 ( 2812 PWs) bands (ev): -20.5479 -20.5479 -20.5409 -20.5409 -8.5851 -8.5851 -5.5012 -5.5012 -5.3143 -5.3143 -4.7190 -4.7190 -4.4910 -4.4910 -4.1741 -4.1741 -4.0657 -4.0657 5.6987 5.6987 5.7920 5.7920 5.8270 5.8270 9.3084 9.3084 11.8755 11.8755 11.9896 11.9896 12.2294 12.2294 k = 0.5603 0.1145 0.3027 ( 2808 PWs) bands (ev): -20.5484 -20.5484 -20.5398 -20.5398 -8.5894 -8.5894 -5.5178 -5.5178 -5.3236 -5.3236 -4.7326 -4.7326 -4.4877 -4.4877 -4.1550 -4.1550 -4.0386 -4.0386 5.6921 5.6921 5.7999 5.7999 5.8342 5.8342 9.2826 9.2826 11.8548 11.8548 11.9708 11.9708 12.2617 12.2617 k = 0.5647 0.1020 0.3097 ( 2810 PWs) bands (ev): -20.5491 -20.5491 -20.5386 -20.5386 -8.5938 -8.5938 -5.5342 -5.5342 -5.3331 -5.3331 -4.7463 -4.7463 -4.4832 -4.4832 -4.1362 -4.1362 -4.0119 -4.0119 5.6849 5.6849 5.8081 5.8081 5.8419 5.8419 9.2571 9.2571 11.8301 11.8301 11.9541 11.9541 12.2955 12.2955 k = 0.5690 0.0896 0.3167 ( 2805 PWs) bands (ev): -20.5499 -20.5499 -20.5373 -20.5373 -8.5983 -8.5983 -5.5503 -5.5503 -5.3425 -5.3425 -4.7603 -4.7603 -4.4778 -4.4778 -4.1176 -4.1176 -3.9859 -3.9859 5.6772 5.6772 5.8166 5.8166 5.8499 5.8499 9.2320 9.2320 11.8016 11.8016 11.9407 11.9407 12.3301 12.3301 k = 0.5733 0.0771 0.3238 ( 2810 PWs) bands (ev): -20.5509 -20.5509 -20.5358 -20.5358 -8.6028 -8.6028 -5.5658 -5.5658 -5.3520 -5.3520 -4.7743 -4.7743 -4.4714 -4.4714 -4.0993 -4.0993 -3.9609 -3.9609 5.6689 5.6689 5.8254 5.8254 5.8582 5.8582 9.2075 9.2075 11.7700 11.7700 11.9308 11.9308 12.3650 12.3650 k = 0.5776 0.0647 0.3308 ( 2814 PWs) bands (ev): -20.5520 -20.5520 -20.5342 -20.5342 -8.6073 -8.6073 -5.5808 -5.5808 -5.3613 -5.3613 -4.7886 -4.7886 -4.4642 -4.4642 -4.0812 -4.0812 -3.9371 -3.9371 5.6601 5.6601 5.8343 5.8343 5.8666 5.8666 9.1836 9.1836 11.7367 11.7367 11.9240 11.9240 12.3991 12.3991 k = 0.5819 0.0523 0.3379 ( 2814 PWs) bands (ev): -20.5532 -20.5532 -20.5324 -20.5324 -8.6118 -8.6118 -5.5951 -5.5951 -5.3705 -5.3705 -4.8029 -4.8029 -4.4562 -4.4562 -4.0634 -4.0634 -3.9146 -3.9146 5.6509 5.6509 5.8433 5.8433 5.8753 5.8753 9.1605 9.1605 11.7028 11.7028 11.9199 11.9199 12.4310 12.4310 k = 0.5862 0.0398 0.3449 ( 2814 PWs) bands (ev): -20.5546 -20.5546 -20.5305 -20.5305 -8.6161 -8.6161 -5.6085 -5.6085 -5.3794 -5.3794 -4.8174 -4.8174 -4.4475 -4.4475 -4.0457 -4.0457 -3.8937 -3.8937 5.6412 5.6412 5.8524 5.8524 5.8840 5.8840 9.1383 9.1383 11.6695 11.6695 11.9177 11.9177 12.4584 12.4584 k = 0.5905 0.0274 0.3519 ( 2818 PWs) bands (ev): -20.5561 -20.5561 -20.5285 -20.5285 -8.6202 -8.6202 -5.6212 -5.6212 -5.3879 -5.3879 -4.8319 -4.8319 -4.4382 -4.4382 -4.0284 -4.0284 -3.8744 -3.8744 5.6310 5.6310 5.8614 5.8614 5.8927 5.8927 9.1170 9.1170 11.6378 11.6378 11.9167 11.9167 12.4787 12.4787 k = 0.5948 0.0149 0.3590 ( 2815 PWs) bands (ev): -20.5578 -20.5578 -20.5263 -20.5263 -8.6242 -8.6242 -5.6329 -5.6329 -5.3961 -5.3961 -4.8464 -4.8464 -4.4283 -4.4283 -4.0113 -4.0113 -3.8569 -3.8569 5.6205 5.6205 5.8704 5.8704 5.9014 5.9014 9.0968 9.0968 11.6084 11.6084 11.9164 11.9164 12.4888 12.4888 k = 0.5991 0.0025 0.3660 ( 2816 PWs) bands (ev): -20.5597 -20.5597 -20.5239 -20.5239 -8.6279 -8.6279 -5.6438 -5.6438 -5.4037 -5.4037 -4.8609 -4.8609 -4.4181 -4.4181 -3.9945 -3.9945 -3.8413 -3.8413 5.6094 5.6094 5.8793 5.8793 5.9099 5.9099 9.0776 9.0776 11.5819 11.5819 11.9156 11.9156 12.4866 12.4866 k = 0.6034-0.0100 0.3731 ( 2812 PWs) bands (ev): -20.5618 -20.5618 -20.5215 -20.5215 -8.6313 -8.6313 -5.6539 -5.6539 -5.4107 -5.4107 -4.8754 -4.8754 -4.4075 -4.4075 -3.9781 -3.9781 -3.8276 -3.8276 5.5980 5.5980 5.8880 5.8880 5.9183 5.9183 9.0596 9.0596 11.5590 11.5590 11.9135 11.9135 12.4723 12.4723 k = 0.6078-0.0224 0.3801 ( 2816 PWs) bands (ev): -20.5640 -20.5640 -20.5188 -20.5188 -8.6345 -8.6345 -5.6630 -5.6630 -5.4170 -5.4170 -4.8897 -4.8897 -4.3967 -4.3967 -3.9620 -3.9620 -3.8160 -3.8160 5.5860 5.5860 5.8964 5.8964 5.9263 5.9263 9.0429 9.0429 11.5402 11.5402 11.9088 11.9088 12.4479 12.4479 k = 0.6121-0.0348 0.3871 ( 2816 PWs) bands (ev): -20.5664 -20.5664 -20.5161 -20.5161 -8.6372 -8.6372 -5.6713 -5.6713 -5.4226 -5.4226 -4.9038 -4.9038 -4.3857 -4.3857 -3.9464 -3.9464 -3.8065 -3.8065 5.5737 5.5737 5.9046 5.9046 5.9340 5.9340 9.0276 9.0276 11.5258 11.5258 11.9004 11.9004 12.4160 12.4160 k = 0.6164-0.0473 0.3942 ( 2818 PWs) bands (ev): -20.5690 -20.5690 -20.5131 -20.5131 -8.6396 -8.6396 -5.6789 -5.6789 -5.4273 -5.4273 -4.9178 -4.9178 -4.3746 -4.3746 -3.9311 -3.9311 -3.7991 -3.7991 5.5608 5.5608 5.9124 5.9124 5.9413 5.9413 9.0137 9.0137 11.5164 11.5164 11.8872 11.8872 12.3789 12.3789 k = 0.6207-0.0597 0.4012 ( 2820 PWs) bands (ev): -20.5718 -20.5718 -20.5101 -20.5101 -8.6416 -8.6416 -5.6856 -5.6856 -5.4311 -5.4311 -4.9314 -4.9314 -4.3634 -4.3634 -3.9163 -3.9163 -3.7939 -3.7939 5.5475 5.5475 5.9199 5.9199 5.9481 5.9481 9.0014 9.0014 11.5122 11.5122 11.8681 11.8681 12.3383 12.3383 k = 0.6250-0.0722 0.4082 ( 2838 PWs) bands (ev): -20.5748 -20.5748 -20.5069 -20.5069 -8.6431 -8.6431 -5.6917 -5.6917 -5.4337 -5.4337 -4.9447 -4.9447 -4.3523 -4.3523 -3.9019 -3.9019 -3.7909 -3.7909 5.5336 5.5336 5.9268 5.9268 5.9543 5.9543 8.9907 8.9907 11.5134 11.5134 11.8426 11.8426 12.2950 12.2950 k = 0.6250-0.0722 0.4082 ( 2838 PWs) bands (ev): -20.5748 -20.5748 -20.5069 -20.5069 -8.6431 -8.6431 -5.6917 -5.6917 -5.4337 -5.4337 -4.9447 -4.9447 -4.3523 -4.3523 -3.9019 -3.9019 -3.7909 -3.7909 5.5336 5.5336 5.9268 5.9268 5.9543 5.9543 8.9907 8.9907 11.5134 11.5134 11.8426 11.8426 12.2950 12.2950 k = 0.6176-0.0679 0.4203 ( 2824 PWs) bands (ev): -20.5747 -20.5747 -20.5070 -20.5070 -8.6432 -8.6432 -5.6925 -5.6925 -5.4330 -5.4330 -4.9439 -4.9439 -4.3543 -4.3543 -3.9008 -3.9008 -3.7910 -3.7910 5.5344 5.5344 5.9244 5.9244 5.9561 5.9561 8.9917 8.9917 11.5131 11.5131 11.8357 11.8357 12.3045 12.3045 k = 0.6103-0.0637 0.4323 ( 2824 PWs) bands (ev): -20.5743 -20.5743 -20.5074 -20.5074 -8.6433 -8.6433 -5.6946 -5.6946 -5.4307 -5.4307 -4.9413 -4.9413 -4.3602 -4.3602 -3.8975 -3.8975 -3.7911 -3.7911 5.5367 5.5367 5.9184 5.9184 5.9601 5.9601 8.9945 8.9945 11.5121 11.5121 11.8165 11.8165 12.3314 12.3314 k = 0.6029-0.0594 0.4443 ( 2822 PWs) bands (ev): -20.5737 -20.5737 -20.5080 -20.5080 -8.6436 -8.6436 -5.6979 -5.6979 -5.4271 -5.4271 -4.9369 -4.9369 -4.3697 -4.3697 -3.8923 -3.8923 -3.7913 -3.7913 5.5406 5.5406 5.9104 5.9104 5.9648 5.9648 8.9990 8.9990 11.5104 11.5104 11.7888 11.7888 12.3719 12.3719 k = 0.5956-0.0552 0.4563 ( 2820 PWs) bands (ev): -20.5728 -20.5728 -20.5088 -20.5088 -8.6439 -8.6439 -5.7023 -5.7023 -5.4225 -5.4225 -4.9308 -4.9308 -4.3826 -4.3826 -3.8855 -3.8855 -3.7915 -3.7915 5.5460 5.5460 5.9011 5.9011 5.9695 5.9695 9.0051 9.0051 11.5081 11.5081 11.7561 11.7561 12.4225 12.4225 k = 0.5882-0.0509 0.4683 ( 2824 PWs) bands (ev): -20.5717 -20.5717 -20.5099 -20.5099 -8.6444 -8.6444 -5.7074 -5.7074 -5.4172 -5.4172 -4.9230 -4.9230 -4.3983 -4.3983 -3.8776 -3.8776 -3.7918 -3.7918 5.5528 5.5528 5.8908 5.8908 5.9739 5.9739 9.0125 9.0125 11.5052 11.5052 11.7213 11.7213 12.4803 12.4803 k = 0.5809-0.0467 0.4803 ( 2821 PWs) bands (ev): -20.5703 -20.5703 -20.5112 -20.5112 -8.6449 -8.6449 -5.7129 -5.7129 -5.4114 -5.4114 -4.9133 -4.9133 -4.4165 -4.4165 -3.8688 -3.8688 -3.7922 -3.7922 5.5610 5.5610 5.8797 5.8797 5.9779 5.9779 9.0211 9.0211 11.5019 11.5019 11.6861 11.6861 12.5434 12.5434 k = 0.5735-0.0425 0.4923 ( 2821 PWs) bands (ev): -20.5687 -20.5687 -20.5128 -20.5128 -8.6455 -8.6455 -5.7187 -5.7187 -5.4055 -5.4055 -4.9019 -4.9019 -4.4367 -4.4367 -3.8596 -3.8596 -3.7927 -3.7927 5.5706 5.5706 5.8679 5.8679 5.9815 5.9815 9.0305 9.0305 11.4981 11.4981 11.6519 11.6519 12.5868 12.5868 k = 0.5662-0.0382 0.5043 ( 2817 PWs) bands (ev): -20.5669 -20.5669 -20.5146 -20.5146 -8.6461 -8.6461 -5.7245 -5.7245 -5.3997 -5.3997 -4.8888 -4.8888 -4.4585 -4.4585 -3.8503 -3.8503 -3.7932 -3.7932 5.5814 5.5814 5.8555 5.8555 5.9847 5.9847 9.0403 9.0403 11.4942 11.4942 11.6195 11.6195 12.5337 12.5337 k = 0.5588-0.0340 0.5163 ( 2809 PWs) bands (ev): -20.5648 -20.5648 -20.5166 -20.5166 -8.6467 -8.6467 -5.7301 -5.7301 -5.3943 -5.3943 -4.8741 -4.8741 -4.4815 -4.4815 -3.8413 -3.8413 -3.7937 -3.7937 5.5934 5.5934 5.8424 5.8424 5.9874 5.9874 9.0503 9.0503 11.4902 11.4902 11.5895 11.5895 12.4858 12.4858 k = 0.5515-0.0297 0.5283 ( 2808 PWs) bands (ev): -20.5625 -20.5625 -20.5188 -20.5188 -8.6474 -8.6474 -5.7352 -5.7352 -5.3894 -5.3894 -4.8578 -4.8578 -4.5055 -4.5055 -3.8327 -3.8327 -3.7943 -3.7943 5.6065 5.6065 5.8288 5.8288 5.9897 5.9897 9.0599 9.0599 11.4863 11.4863 11.5624 11.5624 12.4436 12.4436 k = 0.5441-0.0255 0.5403 ( 2804 PWs) bands (ev): -20.5600 -20.5600 -20.5213 -20.5213 -8.6480 -8.6480 -5.7399 -5.7399 -5.3852 -5.3852 -4.8401 -4.8401 -4.5300 -4.5300 -3.8248 -3.8248 -3.7948 -3.7948 5.6205 5.6205 5.8147 5.8147 5.9917 5.9917 9.0690 9.0690 11.4826 11.4826 11.5384 11.5384 12.4073 12.4073 k = 0.5368-0.0212 0.5523 ( 2802 PWs) bands (ev): -20.5572 -20.5572 -20.5240 -20.5240 -8.6487 -8.6487 -5.7440 -5.7440 -5.3816 -5.3816 -4.8213 -4.8213 -4.5546 -4.5546 -3.8178 -3.8178 -3.7954 -3.7954 5.6354 5.6354 5.8001 5.8001 5.9933 5.9933 9.0771 9.0771 11.4793 11.4793 11.5180 11.5180 12.3769 12.3769 k = 0.5294-0.0170 0.5643 ( 2806 PWs) bands (ev): -20.5543 -20.5543 -20.5269 -20.5269 -8.6492 -8.6492 -5.7474 -5.7474 -5.3788 -5.3788 -4.8017 -4.8017 -4.5791 -4.5791 -3.8119 -3.8119 -3.7959 -3.7959 5.6510 5.6510 5.7849 5.7849 5.9946 5.9946 9.0841 9.0841 11.4763 11.4763 11.5016 11.5016 12.3523 12.3523 k = 0.5221-0.0127 0.5764 ( 2807 PWs) bands (ev): -20.5511 -20.5511 -20.5300 -20.5300 -8.6497 -8.6497 -5.7501 -5.7501 -5.3767 -5.3767 -4.7819 -4.7819 -4.6026 -4.6026 -3.8071 -3.8071 -3.7963 -3.7963 5.6672 5.6672 5.7694 5.7694 5.9955 5.9955 9.0896 9.0896 11.4733 11.4733 11.4896 11.4896 12.3336 12.3336 k = 0.5147-0.0085 0.5884 ( 2807 PWs) bands (ev): -20.5478 -20.5478 -20.5333 -20.5333 -8.6501 -8.6501 -5.7520 -5.7520 -5.3753 -5.3753 -4.7632 -4.7632 -4.6240 -4.6240 -3.8038 -3.8038 -3.7965 -3.7965 5.6836 5.6836 5.7536 5.7536 5.9962 5.9962 9.0935 9.0935 11.4699 11.4699 11.4824 11.4824 12.3205 12.3205 k = 0.5074-0.0042 0.6004 ( 2804 PWs) bands (ev): -20.5443 -20.5443 -20.5368 -20.5368 -8.6503 -8.6503 -5.7531 -5.7531 -5.3745 -5.3745 -4.7481 -4.7481 -4.6406 -4.6406 -3.8020 -3.8020 -3.7963 -3.7963 5.6998 5.6998 5.7379 5.7379 5.9966 5.9966 9.0959 9.0959 11.4671 11.4671 11.4791 11.4791 12.3130 12.3130 k = 0.5000-0.0000 0.6124 ( 2780 PWs) bands (ev): -20.5405 -20.5405 -20.5405 -20.5405 -8.6504 -8.6504 -5.7535 -5.7535 -5.3742 -5.3742 -4.7418 -4.7418 -4.6474 -4.6474 -3.8016 -3.8016 -3.7961 -3.7961 5.7107 5.7107 5.7272 5.7272 5.9968 5.9968 9.0966 9.0966 11.4662 11.4662 11.4781 11.4781 12.3106 12.3106 k = 0.5000-0.0000 0.6124 ( 2780 PWs) bands (ev): -20.5405 -20.5405 -20.5405 -20.5405 -8.6504 -8.6504 -5.7535 -5.7535 -5.3742 -5.3742 -4.7418 -4.7418 -4.6474 -4.6474 -3.8016 -3.8016 -3.7961 -3.7961 5.7107 5.7107 5.7272 5.7272 5.9968 5.9968 9.0966 9.0966 11.4662 11.4662 11.4781 11.4781 12.3106 12.3106 k = 0.5000 0.0087 0.6000 ( 2802 PWs) bands (ev): -20.5406 -20.5406 -20.5406 -20.5406 -8.6502 -8.6502 -5.7527 -5.7527 -5.3741 -5.3741 -4.7417 -4.7417 -4.6471 -4.6471 -3.8025 -3.8025 -3.7970 -3.7970 5.7107 5.7107 5.7272 5.7272 5.9963 5.9963 9.0969 9.0969 11.4677 11.4677 11.4798 11.4798 12.3107 12.3107 k = 0.5000 0.0175 0.5876 ( 2802 PWs) bands (ev): -20.5406 -20.5406 -20.5406 -20.5406 -8.6495 -8.6495 -5.7505 -5.7505 -5.3738 -5.3738 -4.7415 -4.7415 -4.6459 -4.6459 -3.8053 -3.8053 -3.7997 -3.7997 5.7109 5.7109 5.7274 5.7274 5.9949 5.9949 9.0977 9.0977 11.4721 11.4721 11.4850 11.4850 12.3113 12.3113 k = 0.5000 0.0262 0.5753 ( 2802 PWs) bands (ev): -20.5407 -20.5407 -20.5406 -20.5406 -8.6484 -8.6484 -5.7469 -5.7469 -5.3732 -5.3732 -4.7411 -4.7411 -4.6441 -4.6441 -3.8099 -3.8099 -3.8040 -3.8040 5.7112 5.7112 5.7278 5.7278 5.9925 5.9925 9.0991 9.0991 11.4790 11.4790 11.4942 11.4942 12.3122 12.3122 k = 0.5000 0.0350 0.5629 ( 2798 PWs) bands (ev): -20.5408 -20.5408 -20.5407 -20.5407 -8.6469 -8.6469 -5.7418 -5.7418 -5.3723 -5.3723 -4.7405 -4.7405 -4.6416 -4.6416 -3.8164 -3.8164 -3.8101 -3.8101 5.7116 5.7116 5.7282 5.7282 5.9892 5.9892 9.1012 9.1012 11.4878 11.4878 11.5075 11.5075 12.3133 12.3133 k = 0.5000 0.0437 0.5505 ( 2804 PWs) bands (ev): -20.5409 -20.5409 -20.5408 -20.5408 -8.6450 -8.6450 -5.7353 -5.7353 -5.3712 -5.3712 -4.7398 -4.7398 -4.6383 -4.6383 -3.8247 -3.8247 -3.8179 -3.8179 5.7121 5.7121 5.7288 5.7288 5.9850 5.9850 9.1041 9.1041 11.4987 11.4987 11.5249 11.5249 12.3146 12.3146 k = 0.5000 0.0525 0.5381 ( 2804 PWs) bands (ev): -20.5411 -20.5411 -20.5409 -20.5409 -8.6427 -8.6427 -5.7274 -5.7274 -5.3698 -5.3698 -4.7389 -4.7389 -4.6344 -4.6344 -3.8347 -3.8347 -3.8273 -3.8273 5.7127 5.7127 5.7295 5.7295 5.9799 5.9799 9.1078 9.1078 11.5115 11.5115 11.5460 11.5460 12.3158 12.3158 k = 0.5000 0.0612 0.5258 ( 2800 PWs) bands (ev): -20.5412 -20.5412 -20.5411 -20.5411 -8.6400 -8.6400 -5.7182 -5.7182 -5.3681 -5.3681 -4.7378 -4.7378 -4.6299 -4.6299 -3.8465 -3.8465 -3.8383 -3.8383 5.7133 5.7133 5.7304 5.7304 5.9739 5.9739 9.1126 9.1126 11.5263 11.5263 11.5705 11.5705 12.3167 12.3167 k = 0.5000 0.0700 0.5134 ( 2802 PWs) bands (ev): -20.5414 -20.5414 -20.5412 -20.5412 -8.6370 -8.6370 -5.7077 -5.7077 -5.3660 -5.3660 -4.7365 -4.7365 -4.6248 -4.6248 -3.8599 -3.8599 -3.8509 -3.8509 5.7141 5.7141 5.7314 5.7314 5.9670 5.9670 9.1186 9.1186 11.5432 11.5432 11.5981 11.5981 12.3173 12.3173 k = 0.5000 0.0787 0.5010 ( 2802 PWs) bands (ev): -20.5417 -20.5417 -20.5414 -20.5414 -8.6336 -8.6336 -5.6959 -5.6959 -5.3636 -5.3636 -4.7350 -4.7350 -4.6191 -4.6191 -3.8750 -3.8750 -3.8649 -3.8649 5.7149 5.7149 5.7326 5.7326 5.9594 5.9594 9.1259 9.1259 11.5619 11.5619 11.6284 11.6284 12.3172 12.3172 k = 0.5000 0.0875 0.4887 ( 2804 PWs) bands (ev): -20.5419 -20.5419 -20.5416 -20.5416 -8.6300 -8.6300 -5.6830 -5.6830 -5.3607 -5.3607 -4.7332 -4.7332 -4.6130 -4.6130 -3.8916 -3.8916 -3.8803 -3.8803 5.7157 5.7157 5.7339 5.7339 5.9510 5.9510 9.1346 9.1346 11.5825 11.5825 11.6610 11.6610 12.3163 12.3163 k = 0.5000 0.0962 0.4763 ( 2808 PWs) bands (ev): -20.5422 -20.5422 -20.5418 -20.5418 -8.6261 -8.6261 -5.6690 -5.6690 -5.3575 -5.3575 -4.7312 -4.7312 -4.6065 -4.6065 -3.9096 -3.9096 -3.8971 -3.8971 5.7165 5.7165 5.7353 5.7353 5.9419 5.9419 9.1449 9.1449 11.6048 11.6048 11.6954 11.6954 12.3143 12.3143 k = 0.5000 0.1050 0.4639 ( 2802 PWs) bands (ev): -20.5424 -20.5424 -20.5420 -20.5420 -8.6220 -8.6220 -5.6539 -5.6539 -5.3538 -5.3538 -4.7289 -4.7289 -4.5995 -4.5995 -3.9291 -3.9291 -3.9151 -3.9151 5.7174 5.7174 5.7368 5.7368 5.9322 5.9322 9.1568 9.1568 11.6286 11.6286 11.7311 11.7311 12.3110 12.3110 k = 0.5000 0.1137 0.4515 ( 2808 PWs) bands (ev): -20.5427 -20.5427 -20.5422 -20.5422 -8.6177 -8.6177 -5.6379 -5.6379 -5.3497 -5.3497 -4.7262 -4.7262 -4.5923 -4.5923 -3.9499 -3.9499 -3.9342 -3.9342 5.7183 5.7183 5.7384 5.7384 5.9220 5.9220 9.1703 9.1703 11.6536 11.6536 11.7677 11.7677 12.3061 12.3061 k = 0.5000 0.1225 0.4392 ( 2808 PWs) bands (ev): -20.5430 -20.5430 -20.5425 -20.5425 -8.6133 -8.6133 -5.6211 -5.6211 -5.3452 -5.3452 -4.7232 -4.7232 -4.5848 -4.5848 -3.9719 -3.9719 -3.9542 -3.9542 5.7191 5.7191 5.7402 5.7402 5.9114 5.9114 9.1856 9.1856 11.6797 11.6797 11.8045 11.8045 12.2995 12.2995 k = 0.5000 0.1312 0.4268 ( 2810 PWs) bands (ev): -20.5433 -20.5433 -20.5427 -20.5427 -8.6087 -8.6087 -5.6036 -5.6036 -5.3402 -5.3402 -4.7198 -4.7198 -4.5772 -4.5772 -3.9951 -3.9951 -3.9752 -3.9752 5.7200 5.7200 5.7419 5.7419 5.9004 5.9004 9.2026 9.2026 11.7066 11.7066 11.8409 11.8409 12.2908 12.2908 k = 0.5000 0.1400 0.4144 ( 2826 PWs) bands (ev): -20.5436 -20.5436 -20.5429 -20.5429 -8.6041 -8.6041 -5.5855 -5.5855 -5.3347 -5.3347 -4.7159 -4.7159 -4.5694 -4.5694 -4.0193 -4.0193 -3.9969 -3.9969 5.7208 5.7208 5.7438 5.7438 5.8891 5.8891 9.2212 9.2212 11.7339 11.7339 11.8762 11.8762 12.2801 12.2801 k = 0.5000 0.1487 0.4021 ( 2824 PWs) bands (ev): -20.5439 -20.5439 -20.5432 -20.5432 -8.5995 -8.5995 -5.5670 -5.5670 -5.3288 -5.3288 -4.7114 -4.7114 -4.5615 -4.5615 -4.0445 -4.0445 -4.0191 -4.0191 5.7215 5.7215 5.7456 5.7456 5.8778 5.8778 9.2413 9.2413 11.7613 11.7613 11.9097 11.9097 12.2672 12.2672 k = 0.5000 0.1575 0.3897 ( 2816 PWs) bands (ev): -20.5442 -20.5442 -20.5434 -20.5434 -8.5949 -8.5949 -5.5482 -5.5482 -5.3225 -5.3225 -4.7063 -4.7063 -4.5536 -4.5536 -4.0706 -4.0706 -4.0417 -4.0417 5.7222 5.7222 5.7475 5.7475 5.8666 5.8666 9.2628 9.2628 11.7885 11.7885 11.9407 11.9407 12.2521 12.2521 k = 0.5000 0.1662 0.3773 ( 2810 PWs) bands (ev): -20.5445 -20.5445 -20.5436 -20.5436 -8.5904 -8.5904 -5.5293 -5.5293 -5.3158 -5.3158 -4.7006 -4.7006 -4.5457 -4.5457 -4.0974 -4.0974 -4.0646 -4.0646 5.7228 5.7228 5.7493 5.7493 5.8555 5.8555 9.2855 9.2855 11.8148 11.8148 11.9684 11.9684 12.2351 12.2351 k = 0.5000 0.1750 0.3649 ( 2810 PWs) bands (ev): -20.5448 -20.5448 -20.5439 -20.5439 -8.5859 -8.5859 -5.5104 -5.5104 -5.3087 -5.3087 -4.6941 -4.6941 -4.5378 -4.5378 -4.1249 -4.1249 -4.0875 -4.0875 5.7233 5.7233 5.7509 5.7509 5.8447 5.8447 9.3091 9.3091 11.8401 11.8401 11.9923 11.9923 12.2162 12.2162 k = 0.5000 0.1837 0.3526 ( 2808 PWs) bands (ev): -20.5451 -20.5451 -20.5441 -20.5441 -8.5816 -8.5816 -5.4918 -5.4918 -5.3014 -5.3014 -4.6868 -4.6868 -4.5301 -4.5301 -4.1529 -4.1529 -4.1102 -4.1102 5.7237 5.7237 5.7524 5.7524 5.8345 5.8345 9.3335 9.3335 11.8638 11.8638 12.0119 12.0119 12.1961 12.1961 k = 0.5000 0.1925 0.3402 ( 2814 PWs) bands (ev): -20.5454 -20.5454 -20.5443 -20.5443 -8.5775 -8.5775 -5.4738 -5.4738 -5.2940 -5.2940 -4.6786 -4.6786 -4.5226 -4.5226 -4.1812 -4.1812 -4.1326 -4.1326 5.7240 5.7240 5.7537 5.7537 5.8250 5.8250 9.3581 9.3581 11.8856 11.8856 12.0270 12.0270 12.1752 12.1752 k = 0.5000 0.2012 0.3278 ( 2816 PWs) bands (ev): -20.5457 -20.5457 -20.5445 -20.5445 -8.5736 -8.5736 -5.4564 -5.4564 -5.2863 -5.2863 -4.6695 -4.6695 -4.5152 -4.5152 -4.2099 -4.2099 -4.1544 -4.1544 5.7241 5.7241 5.7547 5.7547 5.8163 5.8163 9.3828 9.3828 11.9048 11.9048 12.0377 12.0377 12.1541 12.1541 k = 0.5000 0.2099 0.3155 ( 2816 PWs) bands (ev): -20.5459 -20.5459 -20.5447 -20.5447 -8.5700 -8.5700 -5.4399 -5.4399 -5.2787 -5.2787 -4.6593 -4.6593 -4.5081 -4.5081 -4.2386 -4.2386 -4.1754 -4.1754 5.7239 5.7239 5.7552 5.7552 5.8087 5.8087 9.4071 9.4071 11.9212 11.9212 12.0445 12.0445 12.1336 12.1336 k = 0.5000 0.2187 0.3031 ( 2822 PWs) bands (ev): -20.5461 -20.5461 -20.5448 -20.5448 -8.5666 -8.5666 -5.4245 -5.4245 -5.2712 -5.2712 -4.6481 -4.6481 -4.5012 -4.5012 -4.2672 -4.2672 -4.1954 -4.1954 5.7236 5.7236 5.7553 5.7553 5.8023 5.8023 9.4305 9.4305 11.9343 11.9343 12.0479 12.0479 12.1143 12.1143 k = 0.5000 0.2274 0.2907 ( 2824 PWs) bands (ev): -20.5463 -20.5463 -20.5450 -20.5450 -8.5636 -8.5636 -5.4105 -5.4105 -5.2640 -5.2640 -4.6358 -4.6358 -4.4947 -4.4947 -4.2955 -4.2955 -4.2142 -4.2142 5.7230 5.7230 5.7550 5.7550 5.7973 5.7973 9.4527 9.4527 11.9436 11.9436 12.0488 12.0488 12.0970 12.0970 k = 0.5000 0.2362 0.2784 ( 2824 PWs) bands (ev): -20.5465 -20.5465 -20.5451 -20.5451 -8.5609 -8.5609 -5.3980 -5.3980 -5.2572 -5.2572 -4.6224 -4.6224 -4.4886 -4.4886 -4.3232 -4.3232 -4.2314 -4.2314 5.7221 5.7221 5.7543 5.7543 5.7935 5.7935 9.4731 9.4731 11.9491 11.9491 12.0478 12.0478 12.0828 12.0828 k = 0.5000 0.2449 0.2660 ( 2820 PWs) bands (ev): -20.5467 -20.5467 -20.5453 -20.5453 -8.5586 -8.5586 -5.3872 -5.3872 -5.2510 -5.2510 -4.6081 -4.6081 -4.4830 -4.4830 -4.3500 -4.3500 -4.2467 -4.2467 5.7211 5.7211 5.7533 5.7533 5.7909 5.7909 9.4914 9.4914 11.9509 11.9509 12.0445 12.0445 12.0730 12.0730 k = 0.5000 0.2537 0.2536 ( 2820 PWs) bands (ev): -20.5468 -20.5468 -20.5454 -20.5454 -8.5567 -8.5567 -5.3782 -5.3782 -5.2456 -5.2456 -4.5931 -4.5931 -4.4780 -4.4780 -4.3756 -4.3756 -4.2600 -4.2600 5.7200 5.7200 5.7523 5.7523 5.7892 5.7892 9.5070 9.5070 11.9501 11.9501 12.0389 12.0389 12.0682 12.0682 k = 0.5000 0.2624 0.2412 ( 2812 PWs) bands (ev): -20.5469 -20.5469 -20.5454 -20.5454 -8.5551 -8.5551 -5.3711 -5.3711 -5.2412 -5.2412 -4.5780 -4.5780 -4.4738 -4.4738 -4.3991 -4.3991 -4.2708 -4.2708 5.7189 5.7189 5.7514 5.7514 5.7882 5.7882 9.5196 9.5196 11.9477 11.9477 12.0324 12.0324 12.0668 12.0668 k = 0.5000 0.2712 0.2289 ( 2814 PWs) bands (ev): -20.5470 -20.5470 -20.5455 -20.5455 -8.5541 -8.5541 -5.3659 -5.3659 -5.2379 -5.2379 -4.5638 -4.5638 -4.4705 -4.4705 -4.4193 -4.4193 -4.2788 -4.2788 5.7180 5.7180 5.7507 5.7507 5.7876 5.7876 9.5288 9.5288 11.9452 11.9452 12.0269 12.0269 12.0669 12.0669 k = 0.5000 0.2799 0.2165 ( 2818 PWs) bands (ev): -20.5470 -20.5470 -20.5455 -20.5455 -8.5534 -8.5534 -5.3628 -5.3628 -5.2359 -5.2359 -4.5529 -4.5529 -4.4685 -4.4685 -4.4340 -4.4340 -4.2838 -4.2838 5.7174 5.7174 5.7503 5.7503 5.7873 5.7873 9.5345 9.5345 11.9432 11.9432 12.0233 12.0233 12.0673 12.0673 k = 0.5000 0.2887 0.2041 ( 2824 PWs) bands (ev): -20.5470 -20.5470 -20.5455 -20.5455 -8.5532 -8.5532 -5.3618 -5.3618 -5.2352 -5.2352 -4.5485 -4.5485 -4.4678 -4.4678 -4.4396 -4.4396 -4.2855 -4.2855 5.7172 5.7172 5.7501 5.7501 5.7872 5.7872 9.5364 9.5364 11.9425 11.9425 12.0221 12.0221 12.0675 12.0675 k = 0.5000 0.2887 0.2041 ( 2824 PWs) bands (ev): -20.5470 -20.5470 -20.5455 -20.5455 -8.5532 -8.5532 -5.3618 -5.3618 -5.2352 -5.2352 -4.5485 -4.5485 -4.4678 -4.4678 -4.4396 -4.4396 -4.2855 -4.2855 5.7172 5.7172 5.7501 5.7501 5.7872 5.7872 9.5364 9.5364 11.9425 11.9425 12.0221 12.0221 12.0675 12.0675 k = 0.4957 0.2862 0.2182 ( 2818 PWs) bands (ev): -20.5470 -20.5470 -20.5455 -20.5455 -8.5534 -8.5534 -5.3628 -5.3628 -5.2359 -5.2359 -4.5527 -4.5527 -4.4685 -4.4685 -4.4342 -4.4342 -4.2839 -4.2839 5.7174 5.7174 5.7503 5.7503 5.7873 5.7873 9.5345 9.5345 11.9432 11.9432 12.0233 12.0233 12.0673 12.0673 k = 0.4914 0.2837 0.2323 ( 2814 PWs) bands (ev): -20.5470 -20.5470 -20.5455 -20.5455 -8.5540 -8.5540 -5.3658 -5.3658 -5.2378 -5.2378 -4.5635 -4.5635 -4.4704 -4.4704 -4.4199 -4.4199 -4.2790 -4.2790 5.7180 5.7180 5.7507 5.7507 5.7876 5.7876 9.5290 9.5290 11.9451 11.9451 12.0268 12.0268 12.0669 12.0669 k = 0.4871 0.2812 0.2464 ( 2815 PWs) bands (ev): -20.5469 -20.5469 -20.5454 -20.5454 -8.5551 -8.5551 -5.3708 -5.3708 -5.2410 -5.2410 -4.5774 -4.5774 -4.4734 -4.4734 -4.4002 -4.4002 -4.2712 -4.2712 5.7189 5.7189 5.7514 5.7514 5.7881 5.7881 9.5200 9.5200 11.9476 11.9476 12.0323 12.0323 12.0667 12.0667 k = 0.4828 0.2787 0.2604 ( 2817 PWs) bands (ev): -20.5468 -20.5468 -20.5453 -20.5453 -8.5566 -8.5566 -5.3777 -5.3777 -5.2454 -5.2454 -4.5925 -4.5925 -4.4770 -4.4770 -4.3776 -4.3776 -4.2606 -4.2606 5.7198 5.7198 5.7524 5.7524 5.7891 5.7891 9.5078 9.5078 11.9501 11.9501 12.0392 12.0392 12.0673 12.0673 k = 0.4784 0.2762 0.2745 ( 2817 PWs) bands (ev): -20.5467 -20.5467 -20.5452 -20.5452 -8.5584 -8.5584 -5.3864 -5.3864 -5.2507 -5.2507 -4.6077 -4.6077 -4.4809 -4.4809 -4.3534 -4.3534 -4.2473 -4.2473 5.7207 5.7207 5.7538 5.7538 5.7905 5.7905 9.4926 9.4926 11.9513 11.9513 12.0466 12.0466 12.0698 12.0698 k = 0.4741 0.2737 0.2886 ( 2825 PWs) bands (ev): -20.5466 -20.5466 -20.5451 -20.5451 -8.5607 -8.5607 -5.3968 -5.3968 -5.2568 -5.2568 -4.6226 -4.6226 -4.4848 -4.4848 -4.3286 -4.3286 -4.2316 -4.2316 5.7212 5.7212 5.7557 5.7557 5.7926 5.7926 9.4747 9.4747 11.9504 11.9504 12.0527 12.0527 12.0759 12.0759 k = 0.4698 0.2713 0.3027 ( 2827 PWs) bands (ev): -20.5465 -20.5465 -20.5448 -20.5448 -8.5633 -8.5633 -5.4088 -5.4088 -5.2637 -5.2637 -4.6371 -4.6371 -4.4883 -4.4883 -4.3039 -4.3039 -4.2135 -4.2135 5.7209 5.7209 5.7583 5.7583 5.7954 5.7954 9.4547 9.4547 11.9468 11.9468 12.0555 12.0555 12.0869 12.0869 k = 0.4655 0.2688 0.3167 ( 2825 PWs) bands (ev): -20.5465 -20.5465 -20.5445 -20.5445 -8.5662 -8.5662 -5.4222 -5.4222 -5.2711 -5.2711 -4.6512 -4.6512 -4.4911 -4.4911 -4.2799 -4.2799 -4.1930 -4.1930 5.7197 5.7197 5.7619 5.7619 5.7990 5.7990 9.4328 9.4328 11.9404 11.9404 12.0544 12.0544 12.1026 12.1026 k = 0.4612 0.2663 0.3308 ( 2819 PWs) bands (ev): -20.5466 -20.5466 -20.5440 -20.5440 -8.5695 -8.5695 -5.4367 -5.4367 -5.2791 -5.2791 -4.6650 -4.6650 -4.4932 -4.4932 -4.2569 -4.2569 -4.1703 -4.1703 5.7174 5.7174 5.7664 5.7664 5.8032 5.8032 9.4094 9.4094 11.9316 11.9316 12.0491 12.0491 12.1222 12.1222 k = 0.4569 0.2638 0.3449 ( 2821 PWs) bands (ev): -20.5468 -20.5468 -20.5434 -20.5434 -8.5731 -8.5731 -5.4520 -5.4520 -5.2874 -5.2874 -4.6786 -4.6786 -4.4943 -4.4943 -4.2349 -4.2349 -4.1457 -4.1457 5.7140 5.7140 5.7717 5.7717 5.8083 5.8083 9.3850 9.3850 11.9207 11.9207 12.0395 12.0395 12.1450 12.1450 k = 0.4526 0.2613 0.3590 ( 2819 PWs) bands (ev): -20.5470 -20.5470 -20.5427 -20.5427 -8.5768 -8.5768 -5.4681 -5.4681 -5.2961 -5.2961 -4.6920 -4.6920 -4.4943 -4.4943 -4.2139 -4.2139 -4.1197 -4.1197 5.7097 5.7097 5.7778 5.7778 5.8139 5.8139 9.3598 9.3598 11.9079 11.9079 12.0256 12.0256 12.1707 12.1707 k = 0.4483 0.2588 0.3731 ( 2817 PWs) bands (ev): -20.5474 -20.5474 -20.5419 -20.5419 -8.5809 -8.5809 -5.4845 -5.4845 -5.3051 -5.3051 -4.7055 -4.7055 -4.4932 -4.4932 -4.1937 -4.1937 -4.0929 -4.0929 5.7046 5.7046 5.7847 5.7847 5.8202 5.8202 9.3342 9.3342 11.8930 11.8930 12.0085 12.0085 12.1990 12.1990 k = 0.4440 0.2563 0.3871 ( 2812 PWs) bands (ev): -20.5479 -20.5479 -20.5409 -20.5409 -8.5851 -8.5851 -5.5012 -5.5012 -5.3143 -5.3143 -4.7190 -4.7190 -4.4910 -4.4910 -4.1741 -4.1741 -4.0657 -4.0657 5.6987 5.6987 5.7920 5.7920 5.8270 5.8270 9.3084 9.3084 11.8755 11.8755 11.9896 11.9896 12.2294 12.2294 k = 0.4397 0.2538 0.4012 ( 2808 PWs) bands (ev): -20.5484 -20.5484 -20.5398 -20.5398 -8.5894 -8.5894 -5.5178 -5.5178 -5.3236 -5.3236 -4.7326 -4.7326 -4.4877 -4.4877 -4.1550 -4.1550 -4.0386 -4.0386 5.6921 5.6921 5.7999 5.7999 5.8342 5.8342 9.2826 9.2826 11.8548 11.8548 11.9708 11.9708 12.2617 12.2617 k = 0.4353 0.2513 0.4153 ( 2810 PWs) bands (ev): -20.5491 -20.5491 -20.5386 -20.5386 -8.5938 -8.5938 -5.5342 -5.5342 -5.3331 -5.3331 -4.7463 -4.7463 -4.4832 -4.4832 -4.1362 -4.1362 -4.0119 -4.0119 5.6849 5.6849 5.8081 5.8081 5.8419 5.8419 9.2571 9.2571 11.8301 11.8301 11.9541 11.9541 12.2955 12.2955 k = 0.4310 0.2489 0.4294 ( 2805 PWs) bands (ev): -20.5499 -20.5499 -20.5373 -20.5373 -8.5983 -8.5983 -5.5503 -5.5503 -5.3425 -5.3425 -4.7603 -4.7603 -4.4778 -4.4778 -4.1176 -4.1176 -3.9859 -3.9859 5.6772 5.6772 5.8166 5.8166 5.8499 5.8499 9.2320 9.2320 11.8016 11.8016 11.9407 11.9407 12.3301 12.3301 k = 0.4267 0.2464 0.4434 ( 2810 PWs) bands (ev): -20.5509 -20.5509 -20.5358 -20.5358 -8.6028 -8.6028 -5.5658 -5.5658 -5.3520 -5.3520 -4.7743 -4.7743 -4.4714 -4.4714 -4.0993 -4.0993 -3.9609 -3.9609 5.6689 5.6689 5.8254 5.8254 5.8582 5.8582 9.2075 9.2075 11.7700 11.7700 11.9308 11.9308 12.3650 12.3650 k = 0.4224 0.2439 0.4575 ( 2814 PWs) bands (ev): -20.5520 -20.5520 -20.5342 -20.5342 -8.6073 -8.6073 -5.5808 -5.5808 -5.3613 -5.3613 -4.7886 -4.7886 -4.4642 -4.4642 -4.0812 -4.0812 -3.9371 -3.9371 5.6601 5.6601 5.8343 5.8343 5.8666 5.8666 9.1836 9.1836 11.7367 11.7367 11.9240 11.9240 12.3991 12.3991 k = 0.4181 0.2414 0.4716 ( 2814 PWs) bands (ev): -20.5532 -20.5532 -20.5324 -20.5324 -8.6118 -8.6118 -5.5951 -5.5951 -5.3705 -5.3705 -4.8029 -4.8029 -4.4562 -4.4562 -4.0634 -4.0634 -3.9146 -3.9146 5.6509 5.6509 5.8433 5.8433 5.8753 5.8753 9.1605 9.1605 11.7028 11.7028 11.9199 11.9199 12.4310 12.4310 k = 0.4138 0.2389 0.4857 ( 2814 PWs) bands (ev): -20.5546 -20.5546 -20.5305 -20.5305 -8.6161 -8.6161 -5.6085 -5.6085 -5.3794 -5.3794 -4.8174 -4.8174 -4.4475 -4.4475 -4.0457 -4.0457 -3.8937 -3.8937 5.6412 5.6412 5.8524 5.8524 5.8840 5.8840 9.1383 9.1383 11.6695 11.6695 11.9177 11.9177 12.4584 12.4584 k = 0.4095 0.2364 0.4998 ( 2818 PWs) bands (ev): -20.5561 -20.5561 -20.5285 -20.5285 -8.6202 -8.6202 -5.6212 -5.6212 -5.3879 -5.3879 -4.8319 -4.8319 -4.4382 -4.4382 -4.0284 -4.0284 -3.8744 -3.8744 5.6310 5.6310 5.8614 5.8614 5.8927 5.8927 9.1170 9.1170 11.6378 11.6378 11.9167 11.9167 12.4787 12.4787 k = 0.4052 0.2339 0.5138 ( 2815 PWs) bands (ev): -20.5578 -20.5578 -20.5263 -20.5263 -8.6242 -8.6242 -5.6329 -5.6329 -5.3961 -5.3961 -4.8464 -4.8464 -4.4283 -4.4283 -4.0113 -4.0113 -3.8569 -3.8569 5.6205 5.6205 5.8704 5.8704 5.9014 5.9014 9.0968 9.0968 11.6084 11.6084 11.9164 11.9164 12.4888 12.4888 k = 0.4009 0.2314 0.5279 ( 2816 PWs) bands (ev): -20.5597 -20.5597 -20.5239 -20.5239 -8.6279 -8.6279 -5.6438 -5.6438 -5.4037 -5.4037 -4.8609 -4.8609 -4.4181 -4.4181 -3.9945 -3.9945 -3.8413 -3.8413 5.6094 5.6094 5.8793 5.8793 5.9099 5.9099 9.0776 9.0776 11.5819 11.5819 11.9156 11.9156 12.4866 12.4866 k = 0.3966 0.2289 0.5420 ( 2812 PWs) bands (ev): -20.5618 -20.5618 -20.5215 -20.5215 -8.6313 -8.6313 -5.6539 -5.6539 -5.4107 -5.4107 -4.8754 -4.8754 -4.4075 -4.4075 -3.9781 -3.9781 -3.8276 -3.8276 5.5980 5.5980 5.8880 5.8880 5.9183 5.9183 9.0596 9.0596 11.5590 11.5590 11.9135 11.9135 12.4723 12.4723 k = 0.3922 0.2265 0.5561 ( 2816 PWs) bands (ev): -20.5640 -20.5640 -20.5188 -20.5188 -8.6345 -8.6345 -5.6630 -5.6630 -5.4170 -5.4170 -4.8897 -4.8897 -4.3967 -4.3967 -3.9620 -3.9620 -3.8160 -3.8160 5.5860 5.5860 5.8964 5.8964 5.9263 5.9263 9.0429 9.0429 11.5402 11.5402 11.9088 11.9088 12.4479 12.4479 k = 0.3879 0.2240 0.5701 ( 2816 PWs) bands (ev): -20.5664 -20.5664 -20.5161 -20.5161 -8.6372 -8.6372 -5.6713 -5.6713 -5.4226 -5.4226 -4.9038 -4.9038 -4.3857 -4.3857 -3.9464 -3.9464 -3.8065 -3.8065 5.5737 5.5737 5.9046 5.9046 5.9340 5.9340 9.0276 9.0276 11.5258 11.5258 11.9004 11.9004 12.4160 12.4160 k = 0.3836 0.2215 0.5842 ( 2818 PWs) bands (ev): -20.5690 -20.5690 -20.5131 -20.5131 -8.6396 -8.6396 -5.6789 -5.6789 -5.4273 -5.4273 -4.9178 -4.9178 -4.3746 -4.3746 -3.9311 -3.9311 -3.7991 -3.7991 5.5608 5.5608 5.9124 5.9124 5.9413 5.9413 9.0137 9.0137 11.5164 11.5164 11.8872 11.8872 12.3789 12.3789 k = 0.3793 0.2190 0.5983 ( 2820 PWs) bands (ev): -20.5718 -20.5718 -20.5101 -20.5101 -8.6416 -8.6416 -5.6856 -5.6856 -5.4311 -5.4311 -4.9314 -4.9314 -4.3634 -4.3634 -3.9163 -3.9163 -3.7939 -3.7939 5.5475 5.5475 5.9199 5.9199 5.9481 5.9481 9.0014 9.0014 11.5122 11.5122 11.8681 11.8681 12.3383 12.3383 k = 0.3750 0.2165 0.6124 ( 2838 PWs) bands (ev): -20.5748 -20.5748 -20.5069 -20.5069 -8.6431 -8.6431 -5.6917 -5.6917 -5.4337 -5.4337 -4.9447 -4.9447 -4.3523 -4.3523 -3.9019 -3.9019 -3.7909 -3.7909 5.5336 5.5336 5.9268 5.9268 5.9543 5.9543 8.9907 8.9907 11.5134 11.5134 11.8426 11.8426 12.2950 12.2950 k = 0.6250-0.0722 0.4082 ( 2838 PWs) bands (ev): -20.5748 -20.5748 -20.5069 -20.5069 -8.6431 -8.6431 -5.6917 -5.6917 -5.4337 -5.4337 -4.9447 -4.9447 -4.3523 -4.3523 -3.9019 -3.9019 -3.7909 -3.7909 5.5336 5.5336 5.9268 5.9268 5.9543 5.9543 8.9907 8.9907 11.5134 11.5134 11.8426 11.8426 12.2950 12.2950 k = 0.6176-0.0849 0.4082 ( 2830 PWs) bands (ev): -20.5799 -20.5799 -20.5014 -20.5014 -8.6452 -8.6452 -5.7016 -5.7016 -5.4368 -5.4368 -4.9669 -4.9669 -4.3336 -4.3336 -3.8783 -3.8783 -3.7877 -3.7877 5.5096 5.5096 5.9380 5.9380 5.9642 5.9642 8.9738 8.9738 11.5204 11.5204 11.7952 11.7952 12.2216 12.2216 k = 0.6103-0.0976 0.4082 ( 2828 PWs) bands (ev): -20.5847 -20.5847 -20.4963 -20.4963 -8.6470 -8.6470 -5.7115 -5.7115 -5.4389 -5.4389 -4.9886 -4.9886 -4.3155 -4.3155 -3.8555 -3.8555 -3.7847 -3.7847 5.4856 5.4856 5.9486 5.9486 5.9736 5.9736 8.9562 8.9562 11.5273 11.5273 11.7515 11.7515 12.1522 12.1522 k = 0.6029-0.1104 0.4082 ( 2828 PWs) bands (ev): -20.5893 -20.5893 -20.4914 -20.4914 -8.6487 -8.6487 -5.7213 -5.7213 -5.4399 -5.4399 -5.0097 -5.0097 -4.2981 -4.2981 -3.8338 -3.8338 -3.7817 -3.7817 5.4618 5.4618 5.9587 5.9587 5.9825 5.9825 8.9380 8.9380 11.5344 11.5344 11.7116 11.7116 12.0870 12.0870 k = 0.5956-0.1231 0.4082 ( 2830 PWs) bands (ev): -20.5936 -20.5936 -20.4868 -20.4868 -8.6501 -8.6501 -5.7308 -5.7308 -5.4400 -5.4400 -5.0302 -5.0302 -4.2814 -4.2814 -3.8131 -3.8131 -3.7790 -3.7790 5.4386 5.4386 5.9683 5.9683 5.9908 5.9908 8.9193 8.9193 11.5418 11.5418 11.6753 11.6753 12.0260 12.0260 k = 0.5882-0.1358 0.4082 ( 2830 PWs) bands (ev): -20.5977 -20.5977 -20.4825 -20.4825 -8.6513 -8.6513 -5.7399 -5.7399 -5.4394 -5.4394 -5.0499 -5.0499 -4.2657 -4.2657 -3.7936 -3.7936 -3.7764 -3.7764 5.4160 5.4160 5.9773 5.9773 5.9987 5.9987 8.9005 8.9005 11.5493 11.5493 11.6425 11.6425 11.9692 11.9692 k = 0.5809-0.1486 0.4082 ( 2828 PWs) bands (ev): -20.6014 -20.6014 -20.4785 -20.4785 -8.6524 -8.6524 -5.7486 -5.7486 -5.4380 -5.4380 -5.0689 -5.0689 -4.2509 -4.2509 -3.7755 -3.7755 -3.7738 -3.7738 5.3944 5.3944 5.9857 5.9857 6.0060 6.0060 8.8817 8.8817 11.5570 11.5570 11.6131 11.6131 11.9167 11.9167 k = 0.5735-0.1613 0.4082 ( 2828 PWs) bands (ev): -20.6048 -20.6048 -20.4748 -20.4748 -8.6533 -8.6533 -5.7568 -5.7568 -5.4360 -5.4360 -5.0870 -5.0870 -4.2371 -4.2371 -3.7718 -3.7718 -3.7583 -3.7583 5.3739 5.3739 5.9936 5.9936 6.0128 6.0128 8.8632 8.8632 11.5645 11.5645 11.5872 11.5872 11.8686 11.8686 k = 0.5662-0.1741 0.4082 ( 2810 PWs) bands (ev): -20.6080 -20.6080 -20.4715 -20.4715 -8.6541 -8.6541 -5.7643 -5.7643 -5.4335 -5.4335 -5.1041 -5.1041 -4.2244 -4.2244 -3.7697 -3.7697 -3.7427 -3.7427 5.3546 5.3546 6.0007 6.0007 6.0190 6.0190 8.8454 8.8454 11.5617 11.5617 11.5746 11.5746 11.8249 11.8249 k = 0.5588-0.1868 0.4082 ( 2814 PWs) bands (ev): -20.6108 -20.6108 -20.4685 -20.4685 -8.6547 -8.6547 -5.7712 -5.7712 -5.4305 -5.4305 -5.1201 -5.1201 -4.2129 -4.2129 -3.7679 -3.7679 -3.7286 -3.7286 5.3369 5.3369 6.0072 6.0072 6.0248 6.0248 8.8284 8.8284 11.5424 11.5424 11.5812 11.5812 11.7857 11.7857 k = 0.5515-0.1995 0.4082 ( 2822 PWs) bands (ev): -20.6133 -20.6133 -20.4658 -20.4658 -8.6553 -8.6553 -5.7775 -5.7775 -5.4273 -5.4273 -5.1349 -5.1349 -4.2026 -4.2026 -3.7663 -3.7663 -3.7159 -3.7159 5.3208 5.3208 6.0130 6.0130 6.0300 6.0300 8.8126 8.8126 11.5249 11.5249 11.5882 11.5882 11.7510 11.7510 k = 0.5441-0.2123 0.4082 ( 2822 PWs) bands (ev): -20.6155 -20.6155 -20.4635 -20.4635 -8.6557 -8.6557 -5.7829 -5.7829 -5.4239 -5.4239 -5.1484 -5.1484 -4.1936 -4.1936 -3.7648 -3.7648 -3.7048 -3.7048 5.3065 5.3065 6.0179 6.0179 6.0347 6.0347 8.7982 8.7982 11.5101 11.5101 11.5948 11.5948 11.7208 11.7208 k = 0.5368-0.2250 0.4082 ( 2822 PWs) bands (ev): -20.6173 -20.6173 -20.4615 -20.4615 -8.6561 -8.6561 -5.7876 -5.7876 -5.4205 -5.4205 -5.1602 -5.1602 -4.1859 -4.1859 -3.7636 -3.7636 -3.6954 -3.6954 5.2942 5.2942 6.0221 6.0221 6.0388 6.0388 8.7856 8.7856 11.4977 11.4977 11.6006 11.6006 11.6953 11.6953 k = 0.5294-0.2377 0.4082 ( 2818 PWs) bands (ev): -20.6189 -20.6189 -20.4599 -20.4599 -8.6563 -8.6563 -5.7915 -5.7915 -5.4173 -5.4173 -5.1704 -5.1704 -4.1795 -4.1795 -3.7626 -3.7626 -3.6875 -3.6875 5.2840 5.2840 6.0256 6.0256 6.0422 6.0422 8.7749 8.7749 11.4877 11.4877 11.6056 11.6056 11.6743 11.6743 k = 0.5221-0.2505 0.4082 ( 2808 PWs) bands (ev): -20.6201 -20.6201 -20.4587 -20.4587 -8.6565 -8.6565 -5.7945 -5.7945 -5.4146 -5.4146 -5.1786 -5.1786 -4.1745 -4.1745 -3.7618 -3.7618 -3.6814 -3.6814 5.2759 5.2759 6.0282 6.0282 6.0449 6.0449 8.7664 8.7664 11.4800 11.4800 11.6096 11.6096 11.6580 11.6580 k = 0.5147-0.2632 0.4082 ( 2798 PWs) bands (ev): -20.6209 -20.6209 -20.4577 -20.4577 -8.6567 -8.6567 -5.7966 -5.7966 -5.4124 -5.4124 -5.1846 -5.1846 -4.1710 -4.1710 -3.7613 -3.7613 -3.6770 -3.6770 5.2701 5.2701 6.0301 6.0301 6.0469 6.0469 8.7602 8.7602 11.4746 11.4746 11.6126 11.6126 11.6463 11.6463 k = 0.5074-0.2759 0.4082 ( 2788 PWs) bands (ev): -20.6214 -20.6214 -20.4572 -20.4572 -8.6568 -8.6568 -5.7979 -5.7979 -5.4111 -5.4111 -5.1883 -5.1883 -4.1688 -4.1688 -3.7609 -3.7609 -3.6744 -3.6744 5.2666 5.2666 6.0312 6.0312 6.0482 6.0482 8.7565 8.7565 11.4714 11.4714 11.6143 11.6143 11.6393 11.6393 k = 0.5000-0.2887 0.4082 ( 2794 PWs) bands (ev): -20.6216 -20.6216 -20.4570 -20.4570 -8.6568 -8.6568 -5.7984 -5.7984 -5.4106 -5.4106 -5.1896 -5.1896 -4.1681 -4.1681 -3.7608 -3.7608 -3.6735 -3.6735 5.2654 5.2654 6.0316 6.0316 6.0486 6.0486 8.7552 8.7552 11.4703 11.4703 11.6149 11.6149 11.6369 11.6369 Writing output data file Rb2O.save init_run : 0.16s CPU 0.31s WALL ( 1 calls) electrons : 69.86s CPU 71.28s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 69.85s CPU 71.28s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s 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 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 314 calls) cegterg : 63.92s CPU 65.00s WALL ( 331 calls) Called by sum_band: Called by *egterg: h_psi : 38.66s CPU 39.46s WALL ( 6232 calls) s_psi : 1.19s CPU 1.28s WALL ( 6232 calls) g_psi : 0.10s CPU 0.10s WALL ( 5587 calls) cdiaghg : 24.26s CPU 24.42s WALL ( 5901 calls) cegterg:over : 1.67s CPU 1.86s WALL ( 5587 calls) cegterg:upda : 1.33s CPU 1.34s WALL ( 5587 calls) cegterg:last : 0.78s CPU 0.80s WALL ( 1032 calls) cdiaghg:chol : 1.24s CPU 1.25s WALL ( 5901 calls) cdiaghg:inve : 0.68s CPU 0.70s WALL ( 5901 calls) cdiaghg:para : 1.29s CPU 1.34s WALL ( 11802 calls) Called by h_psi: h_psi:vloc : 35.67s CPU 36.31s WALL ( 6232 calls) h_psi:vnl : 2.96s CPU 3.10s WALL ( 6232 calls) add_vuspsi : 1.64s CPU 1.65s WALL ( 6232 calls) General routines calbec : 1.30s CPU 1.43s WALL ( 6232 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 33.39s CPU 33.93s WALL ( 443072 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.10s WALL ( 628 calls) Parallel routines fft_scatter : 12.08s CPU 12.29s WALL ( 443095 calls) PWSCF : 1m18.44s CPU 1m28.33s WALL This run was terminated on: 21: 4:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=