Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:37 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: ./Na2Se.save/ 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 51 42 12 1453 1087 165 Max 52 43 13 1456 1097 168 Sum 1843 1531 433 52345 39357 5961 bravais-lattice index = 14 lattice parameter (alat) = 9.0984 a.u. unit-cell volume = 532.5820 (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 = 67.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.098445 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Na 9.00 22.98980 Na( 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= 312 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 2) = ( 0.0106383 -0.0061420 0.0086861), wk = 0.0032051 k( 3) = ( 0.0212766 -0.0122841 0.0173723), wk = 0.0032051 k( 4) = ( 0.0319149 -0.0184261 0.0260584), wk = 0.0032051 k( 5) = ( 0.0425532 -0.0245681 0.0347445), wk = 0.0032051 k( 6) = ( 0.0531915 -0.0307101 0.0434307), wk = 0.0032051 k( 7) = ( 0.0638298 -0.0368521 0.0521168), wk = 0.0032051 k( 8) = ( 0.0744681 -0.0429942 0.0608029), wk = 0.0032051 k( 9) = ( 0.0851064 -0.0491362 0.0694891), wk = 0.0032051 k( 10) = ( 0.0957447 -0.0552782 0.0781752), wk = 0.0032051 k( 11) = ( 0.1063830 -0.0614202 0.0868613), wk = 0.0032051 k( 12) = ( 0.1170213 -0.0675623 0.0955475), wk = 0.0032051 k( 13) = ( 0.1276596 -0.0737043 0.1042336), wk = 0.0032051 k( 14) = ( 0.1382979 -0.0798463 0.1129197), wk = 0.0032051 k( 15) = ( 0.1489362 -0.0859883 0.1216059), wk = 0.0032051 k( 16) = ( 0.1595745 -0.0921304 0.1302920), wk = 0.0032051 k( 17) = ( 0.1702128 -0.0982724 0.1389781), wk = 0.0032051 k( 18) = ( 0.1808511 -0.1044144 0.1476643), wk = 0.0032051 k( 19) = ( 0.1914894 -0.1105564 0.1563504), wk = 0.0032051 k( 20) = ( 0.2021277 -0.1166985 0.1650365), wk = 0.0032051 k( 21) = ( 0.2127660 -0.1228405 0.1737227), wk = 0.0032051 k( 22) = ( 0.2234043 -0.1289825 0.1824088), wk = 0.0032051 k( 23) = ( 0.2340425 -0.1351245 0.1910949), wk = 0.0032051 k( 24) = ( 0.2446809 -0.1412666 0.1997811), wk = 0.0032051 k( 25) = ( 0.2553191 -0.1474086 0.2084672), wk = 0.0032051 k( 26) = ( 0.2659574 -0.1535506 0.2171533), wk = 0.0032051 k( 27) = ( 0.2765957 -0.1596926 0.2258395), wk = 0.0032051 k( 28) = ( 0.2872340 -0.1658347 0.2345256), wk = 0.0032051 k( 29) = ( 0.2978723 -0.1719767 0.2432117), wk = 0.0032051 k( 30) = ( 0.3085106 -0.1781187 0.2518979), wk = 0.0032051 k( 31) = ( 0.3191489 -0.1842607 0.2605840), wk = 0.0032051 k( 32) = ( 0.3297872 -0.1904027 0.2692701), wk = 0.0032051 k( 33) = ( 0.3404255 -0.1965448 0.2779563), wk = 0.0032051 k( 34) = ( 0.3510638 -0.2026868 0.2866424), wk = 0.0032051 k( 35) = ( 0.3617021 -0.2088288 0.2953286), wk = 0.0032051 k( 36) = ( 0.3723404 -0.2149708 0.3040147), wk = 0.0032051 k( 37) = ( 0.3829787 -0.2211129 0.3127008), wk = 0.0032051 k( 38) = ( 0.3936170 -0.2272549 0.3213870), wk = 0.0032051 k( 39) = ( 0.4042553 -0.2333969 0.3300731), wk = 0.0032051 k( 40) = ( 0.4148936 -0.2395389 0.3387592), wk = 0.0032051 k( 41) = ( 0.4255319 -0.2456810 0.3474453), wk = 0.0032051 k( 42) = ( 0.4361702 -0.2518230 0.3561315), wk = 0.0032051 k( 43) = ( 0.4468085 -0.2579650 0.3648176), wk = 0.0032051 k( 44) = ( 0.4574468 -0.2641070 0.3735038), wk = 0.0032051 k( 45) = ( 0.4680851 -0.2702491 0.3821899), wk = 0.0032051 k( 46) = ( 0.4787234 -0.2763911 0.3908760), wk = 0.0032051 k( 47) = ( 0.4893617 -0.2825331 0.3995622), wk = 0.0032051 k( 48) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0032051 k( 49) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0032051 k( 50) = ( 0.5000000 -0.2766470 0.4167535), wk = 0.0032051 k( 51) = ( 0.5000000 -0.2646189 0.4252586), wk = 0.0032051 k( 52) = ( 0.5000000 -0.2525907 0.4337638), wk = 0.0032051 k( 53) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0032051 k( 54) = ( 0.5000000 -0.2285345 0.4507742), wk = 0.0032051 k( 55) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0032051 k( 56) = ( 0.5000000 -0.2044782 0.4677845), wk = 0.0032051 k( 57) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0032051 k( 58) = ( 0.5000000 -0.1804220 0.4847948), wk = 0.0032051 k( 59) = ( 0.5000000 -0.1683938 0.4933000), wk = 0.0032051 k( 60) = ( 0.5000000 -0.1563657 0.5018052), wk = 0.0032051 k( 61) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0032051 k( 62) = ( 0.5000000 -0.1323094 0.5188155), wk = 0.0032051 k( 63) = ( 0.5000000 -0.1202813 0.5273207), wk = 0.0032051 k( 64) = ( 0.5000000 -0.1082532 0.5358259), wk = 0.0032051 k( 65) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0032051 k( 66) = ( 0.5000000 -0.0841969 0.5528362), wk = 0.0032051 k( 67) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0032051 k( 68) = ( 0.5000000 -0.0601406 0.5698466), wk = 0.0032051 k( 69) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0032051 k( 70) = ( 0.5000000 -0.0360844 0.5868569), wk = 0.0032051 k( 71) = ( 0.5000000 -0.0240563 0.5953621), wk = 0.0032051 k( 72) = ( 0.5000000 -0.0120281 0.6038673), wk = 0.0032051 k( 73) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0032051 k( 74) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0032051 k( 75) = ( 0.4926471 0.0127357 0.6123724), wk = 0.0032051 k( 76) = ( 0.4852941 0.0254713 0.6123724), wk = 0.0032051 k( 77) = ( 0.4779412 0.0382070 0.6123724), wk = 0.0032051 k( 78) = ( 0.4705882 0.0509427 0.6123724), wk = 0.0032051 k( 79) = ( 0.4632353 0.0636783 0.6123724), wk = 0.0032051 k( 80) = ( 0.4558823 0.0764140 0.6123724), wk = 0.0032051 k( 81) = ( 0.4485294 0.0891497 0.6123724), wk = 0.0032051 k( 82) = ( 0.4411765 0.1018853 0.6123724), wk = 0.0032051 k( 83) = ( 0.4338235 0.1146210 0.6123724), wk = 0.0032051 k( 84) = ( 0.4264706 0.1273567 0.6123724), wk = 0.0032051 k( 85) = ( 0.4191177 0.1400923 0.6123724), wk = 0.0032051 k( 86) = ( 0.4117647 0.1528280 0.6123724), wk = 0.0032051 k( 87) = ( 0.4044118 0.1655637 0.6123724), wk = 0.0032051 k( 88) = ( 0.3970588 0.1782994 0.6123724), wk = 0.0032051 k( 89) = ( 0.3897059 0.1910350 0.6123724), wk = 0.0032051 k( 90) = ( 0.3823529 0.2037707 0.6123724), wk = 0.0032051 k( 91) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0032051 k( 92) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0032051 k( 93) = ( 0.3673469 0.2120879 0.5998750), wk = 0.0032051 k( 94) = ( 0.3596939 0.2076694 0.5873776), wk = 0.0032051 k( 95) = ( 0.3520408 0.2032509 0.5748802), wk = 0.0032051 k( 96) = ( 0.3443878 0.1988324 0.5623828), wk = 0.0032051 k( 97) = ( 0.3367347 0.1944139 0.5498855), wk = 0.0032051 k( 98) = ( 0.3290816 0.1899954 0.5373881), wk = 0.0032051 k( 99) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0032051 k( 100) = ( 0.3137755 0.1811584 0.5123933), wk = 0.0032051 k( 101) = ( 0.3061224 0.1767399 0.4998959), wk = 0.0032051 k( 102) = ( 0.2984694 0.1723214 0.4873985), wk = 0.0032051 k( 103) = ( 0.2908163 0.1679029 0.4749011), wk = 0.0032051 k( 104) = ( 0.2831633 0.1634844 0.4624037), wk = 0.0032051 k( 105) = ( 0.2755102 0.1590659 0.4499063), wk = 0.0032051 k( 106) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0032051 k( 107) = ( 0.2602041 0.1502289 0.4249115), wk = 0.0032051 k( 108) = ( 0.2525510 0.1458104 0.4124141), wk = 0.0032051 k( 109) = ( 0.2448980 0.1413919 0.3999167), wk = 0.0032051 k( 110) = ( 0.2372449 0.1369734 0.3874193), wk = 0.0032051 k( 111) = ( 0.2295918 0.1325549 0.3749219), wk = 0.0032051 k( 112) = ( 0.2219388 0.1281364 0.3624245), wk = 0.0032051 k( 113) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0032051 k( 114) = ( 0.2066327 0.1192994 0.3374297), wk = 0.0032051 k( 115) = ( 0.1989796 0.1148809 0.3249323), wk = 0.0032051 k( 116) = ( 0.1913265 0.1104624 0.3124349), wk = 0.0032051 k( 117) = ( 0.1836735 0.1060439 0.2999375), wk = 0.0032051 k( 118) = ( 0.1760204 0.1016254 0.2874401), wk = 0.0032051 k( 119) = ( 0.1683673 0.0972069 0.2749427), wk = 0.0032051 k( 120) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0032051 k( 121) = ( 0.1530612 0.0883699 0.2499479), wk = 0.0032051 k( 122) = ( 0.1454082 0.0839514 0.2374505), wk = 0.0032051 k( 123) = ( 0.1377551 0.0795329 0.2249531), wk = 0.0032051 k( 124) = ( 0.1301020 0.0751144 0.2124557), wk = 0.0032051 k( 125) = ( 0.1224490 0.0706960 0.1999583), wk = 0.0032051 k( 126) = ( 0.1147959 0.0662775 0.1874610), wk = 0.0032051 k( 127) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0032051 k( 128) = ( 0.0994898 0.0574405 0.1624662), wk = 0.0032051 k( 129) = ( 0.0918367 0.0530220 0.1499688), wk = 0.0032051 k( 130) = ( 0.0841837 0.0486035 0.1374714), wk = 0.0032051 k( 131) = ( 0.0765306 0.0441850 0.1249740), wk = 0.0032051 k( 132) = ( 0.0688775 0.0397665 0.1124766), wk = 0.0032051 k( 133) = ( 0.0612245 0.0353480 0.0999792), wk = 0.0032051 k( 134) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0032051 k( 135) = ( 0.0459184 0.0265110 0.0749844), wk = 0.0032051 k( 136) = ( 0.0382653 0.0220925 0.0624870), wk = 0.0032051 k( 137) = ( 0.0306122 0.0176740 0.0499896), wk = 0.0032051 k( 138) = ( 0.0229592 0.0132555 0.0374922), wk = 0.0032051 k( 139) = ( 0.0153061 0.0088370 0.0249948), wk = 0.0032051 k( 140) = ( 0.0076531 0.0044185 0.0124974), wk = 0.0032051 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 143) = ( 0.0125000 0.0072169 0.0051031), wk = 0.0032051 k( 144) = ( 0.0250000 0.0144338 0.0102062), wk = 0.0032051 k( 145) = ( 0.0375000 0.0216506 0.0153093), wk = 0.0032051 k( 146) = ( 0.0500000 0.0288675 0.0204124), wk = 0.0032051 k( 147) = ( 0.0625000 0.0360844 0.0255155), wk = 0.0032051 k( 148) = ( 0.0750000 0.0433013 0.0306186), wk = 0.0032051 k( 149) = ( 0.0875000 0.0505181 0.0357217), wk = 0.0032051 k( 150) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0032051 k( 151) = ( 0.1125000 0.0649519 0.0459279), wk = 0.0032051 k( 152) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0032051 k( 153) = ( 0.1375000 0.0793857 0.0561341), wk = 0.0032051 k( 154) = ( 0.1500000 0.0866025 0.0612372), wk = 0.0032051 k( 155) = ( 0.1625000 0.0938194 0.0663403), wk = 0.0032051 k( 156) = ( 0.1750000 0.1010363 0.0714435), wk = 0.0032051 k( 157) = ( 0.1875000 0.1082532 0.0765466), wk = 0.0032051 k( 158) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0032051 k( 159) = ( 0.2125000 0.1226869 0.0867528), wk = 0.0032051 k( 160) = ( 0.2250000 0.1299038 0.0918559), wk = 0.0032051 k( 161) = ( 0.2375000 0.1371207 0.0969590), wk = 0.0032051 k( 162) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0032051 k( 163) = ( 0.2625000 0.1515544 0.1071652), wk = 0.0032051 k( 164) = ( 0.2750000 0.1587713 0.1122683), wk = 0.0032051 k( 165) = ( 0.2875000 0.1659882 0.1173714), wk = 0.0032051 k( 166) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0032051 k( 167) = ( 0.3125000 0.1804220 0.1275776), wk = 0.0032051 k( 168) = ( 0.3250000 0.1876388 0.1326807), wk = 0.0032051 k( 169) = ( 0.3375000 0.1948557 0.1377838), wk = 0.0032051 k( 170) = ( 0.3500000 0.2020726 0.1428869), wk = 0.0032051 k( 171) = ( 0.3625000 0.2092895 0.1479900), wk = 0.0032051 k( 172) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0032051 k( 173) = ( 0.3875000 0.2237232 0.1581962), wk = 0.0032051 k( 174) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0032051 k( 175) = ( 0.4125000 0.2381570 0.1684024), wk = 0.0032051 k( 176) = ( 0.4250000 0.2453739 0.1735055), wk = 0.0032051 k( 177) = ( 0.4375000 0.2525907 0.1786086), wk = 0.0032051 k( 178) = ( 0.4500000 0.2598076 0.1837117), wk = 0.0032051 k( 179) = ( 0.4625000 0.2670245 0.1888148), wk = 0.0032051 k( 180) = ( 0.4750000 0.2742414 0.1939179), wk = 0.0032051 k( 181) = ( 0.4875000 0.2814583 0.1990210), wk = 0.0032051 k( 182) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0032051 k( 183) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0032051 k( 184) = ( 0.5043103 0.2762322 0.2111629), wk = 0.0032051 k( 185) = ( 0.5086207 0.2637893 0.2182017), wk = 0.0032051 k( 186) = ( 0.5129310 0.2513465 0.2252404), wk = 0.0032051 k( 187) = ( 0.5172414 0.2389036 0.2322792), wk = 0.0032051 k( 188) = ( 0.5215517 0.2264607 0.2393180), wk = 0.0032051 k( 189) = ( 0.5258621 0.2140178 0.2463567), wk = 0.0032051 k( 190) = ( 0.5301724 0.2015749 0.2533955), wk = 0.0032051 k( 191) = ( 0.5344828 0.1891320 0.2604343), wk = 0.0032051 k( 192) = ( 0.5387931 0.1766891 0.2674730), wk = 0.0032051 k( 193) = ( 0.5431035 0.1642462 0.2745118), wk = 0.0032051 k( 194) = ( 0.5474138 0.1518033 0.2815505), wk = 0.0032051 k( 195) = ( 0.5517241 0.1393604 0.2885893), wk = 0.0032051 k( 196) = ( 0.5560345 0.1269175 0.2956281), wk = 0.0032051 k( 197) = ( 0.5603448 0.1144746 0.3026668), wk = 0.0032051 k( 198) = ( 0.5646552 0.1020317 0.3097056), wk = 0.0032051 k( 199) = ( 0.5689655 0.0895888 0.3167444), wk = 0.0032051 k( 200) = ( 0.5732759 0.0771459 0.3237831), wk = 0.0032051 k( 201) = ( 0.5775862 0.0647030 0.3308219), wk = 0.0032051 k( 202) = ( 0.5818965 0.0522602 0.3378607), wk = 0.0032051 k( 203) = ( 0.5862069 0.0398173 0.3448994), wk = 0.0032051 k( 204) = ( 0.5905172 0.0273744 0.3519382), wk = 0.0032051 k( 205) = ( 0.5948276 0.0149315 0.3589769), wk = 0.0032051 k( 206) = ( 0.5991379 0.0024886 0.3660157), wk = 0.0032051 k( 207) = ( 0.6034483 -0.0099543 0.3730545), wk = 0.0032051 k( 208) = ( 0.6077586 -0.0223972 0.3800932), wk = 0.0032051 k( 209) = ( 0.6120690 -0.0348401 0.3871320), wk = 0.0032051 k( 210) = ( 0.6163793 -0.0472830 0.3941708), wk = 0.0032051 k( 211) = ( 0.6206897 -0.0597259 0.4012095), wk = 0.0032051 k( 212) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0032051 k( 213) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0032051 k( 214) = ( 0.6176471 -0.0679236 0.4202556), wk = 0.0032051 k( 215) = ( 0.6102941 -0.0636783 0.4322629), wk = 0.0032051 k( 216) = ( 0.6029412 -0.0594331 0.4442702), wk = 0.0032051 k( 217) = ( 0.5955882 -0.0551879 0.4562775), wk = 0.0032051 k( 218) = ( 0.5882353 -0.0509427 0.4682848), wk = 0.0032051 k( 219) = ( 0.5808823 -0.0466974 0.4802921), wk = 0.0032051 k( 220) = ( 0.5735294 -0.0424522 0.4922994), wk = 0.0032051 k( 221) = ( 0.5661765 -0.0382070 0.5043067), wk = 0.0032051 k( 222) = ( 0.5588235 -0.0339618 0.5163140), wk = 0.0032051 k( 223) = ( 0.5514706 -0.0297166 0.5283213), wk = 0.0032051 k( 224) = ( 0.5441177 -0.0254713 0.5403286), wk = 0.0032051 k( 225) = ( 0.5367647 -0.0212261 0.5523359), wk = 0.0032051 k( 226) = ( 0.5294118 -0.0169809 0.5643432), wk = 0.0032051 k( 227) = ( 0.5220588 -0.0127357 0.5763505), wk = 0.0032051 k( 228) = ( 0.5147059 -0.0084904 0.5883578), wk = 0.0032051 k( 229) = ( 0.5073529 -0.0042452 0.6003651), wk = 0.0032051 k( 230) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0032051 k( 231) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0032051 k( 232) = ( 0.5000000 0.0087477 0.6000013), wk = 0.0032051 k( 233) = ( 0.5000000 0.0174955 0.5876301), wk = 0.0032051 k( 234) = ( 0.5000000 0.0262432 0.5752590), wk = 0.0032051 k( 235) = ( 0.5000000 0.0349909 0.5628878), wk = 0.0032051 k( 236) = ( 0.5000000 0.0437387 0.5505166), wk = 0.0032051 k( 237) = ( 0.5000000 0.0524864 0.5381455), wk = 0.0032051 k( 238) = ( 0.5000000 0.0612341 0.5257743), wk = 0.0032051 k( 239) = ( 0.5000000 0.0699819 0.5134032), wk = 0.0032051 k( 240) = ( 0.5000000 0.0787296 0.5010320), wk = 0.0032051 k( 241) = ( 0.5000000 0.0874773 0.4886608), wk = 0.0032051 k( 242) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0032051 k( 243) = ( 0.5000000 0.1049728 0.4639185), wk = 0.0032051 k( 244) = ( 0.5000000 0.1137205 0.4515473), wk = 0.0032051 k( 245) = ( 0.5000000 0.1224682 0.4391762), wk = 0.0032051 k( 246) = ( 0.5000000 0.1312160 0.4268050), wk = 0.0032051 k( 247) = ( 0.5000000 0.1399637 0.4144339), wk = 0.0032051 k( 248) = ( 0.5000000 0.1487114 0.4020627), wk = 0.0032051 k( 249) = ( 0.5000000 0.1574592 0.3896915), wk = 0.0032051 k( 250) = ( 0.5000000 0.1662069 0.3773204), wk = 0.0032051 k( 251) = ( 0.5000000 0.1749546 0.3649492), wk = 0.0032051 k( 252) = ( 0.5000000 0.1837024 0.3525781), wk = 0.0032051 k( 253) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0032051 k( 254) = ( 0.5000000 0.2011978 0.3278358), wk = 0.0032051 k( 255) = ( 0.5000000 0.2099456 0.3154646), wk = 0.0032051 k( 256) = ( 0.5000000 0.2186933 0.3030934), wk = 0.0032051 k( 257) = ( 0.5000000 0.2274410 0.2907223), wk = 0.0032051 k( 258) = ( 0.5000000 0.2361887 0.2783511), wk = 0.0032051 k( 259) = ( 0.5000000 0.2449365 0.2659800), wk = 0.0032051 k( 260) = ( 0.5000000 0.2536842 0.2536088), wk = 0.0032051 k( 261) = ( 0.5000000 0.2624319 0.2412376), wk = 0.0032051 k( 262) = ( 0.5000000 0.2711797 0.2288665), wk = 0.0032051 k( 263) = ( 0.5000000 0.2799274 0.2164953), wk = 0.0032051 k( 264) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0032051 k( 265) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0032051 k( 266) = ( 0.4956897 0.2861866 0.2182017), wk = 0.0032051 k( 267) = ( 0.4913793 0.2836980 0.2322792), wk = 0.0032051 k( 268) = ( 0.4870690 0.2812094 0.2463567), wk = 0.0032051 k( 269) = ( 0.4827586 0.2787208 0.2604343), wk = 0.0032051 k( 270) = ( 0.4784483 0.2762322 0.2745118), wk = 0.0032051 k( 271) = ( 0.4741379 0.2737437 0.2885893), wk = 0.0032051 k( 272) = ( 0.4698276 0.2712551 0.3026668), wk = 0.0032051 k( 273) = ( 0.4655172 0.2687665 0.3167444), wk = 0.0032051 k( 274) = ( 0.4612069 0.2662779 0.3308219), wk = 0.0032051 k( 275) = ( 0.4568966 0.2637893 0.3448994), wk = 0.0032051 k( 276) = ( 0.4525862 0.2613008 0.3589769), wk = 0.0032051 k( 277) = ( 0.4482759 0.2588122 0.3730545), wk = 0.0032051 k( 278) = ( 0.4439655 0.2563236 0.3871320), wk = 0.0032051 k( 279) = ( 0.4396552 0.2538350 0.4012095), wk = 0.0032051 k( 280) = ( 0.4353448 0.2513465 0.4152870), wk = 0.0032051 k( 281) = ( 0.4310345 0.2488579 0.4293646), wk = 0.0032051 k( 282) = ( 0.4267241 0.2463693 0.4434421), wk = 0.0032051 k( 283) = ( 0.4224138 0.2438807 0.4575196), wk = 0.0032051 k( 284) = ( 0.4181034 0.2413921 0.4715972), wk = 0.0032051 k( 285) = ( 0.4137931 0.2389036 0.4856747), wk = 0.0032051 k( 286) = ( 0.4094828 0.2364150 0.4997522), wk = 0.0032051 k( 287) = ( 0.4051724 0.2339264 0.5138297), wk = 0.0032051 k( 288) = ( 0.4008621 0.2314378 0.5279073), wk = 0.0032051 k( 289) = ( 0.3965517 0.2289492 0.5419848), wk = 0.0032051 k( 290) = ( 0.3922414 0.2264607 0.5560623), wk = 0.0032051 k( 291) = ( 0.3879310 0.2239721 0.5701399), wk = 0.0032051 k( 292) = ( 0.3836207 0.2214835 0.5842174), wk = 0.0032051 k( 293) = ( 0.3793103 0.2189949 0.5982949), wk = 0.0032051 k( 294) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0032051 k( 295) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0032051 k( 296) = ( 0.6176471 -0.0849044 0.4082483), wk = 0.0032051 k( 297) = ( 0.6102941 -0.0976401 0.4082483), wk = 0.0032051 k( 298) = ( 0.6029412 -0.1103758 0.4082483), wk = 0.0032051 k( 299) = ( 0.5955882 -0.1231115 0.4082483), wk = 0.0032051 k( 300) = ( 0.5882353 -0.1358471 0.4082483), wk = 0.0032051 k( 301) = ( 0.5808823 -0.1485828 0.4082483), wk = 0.0032051 k( 302) = ( 0.5735294 -0.1613185 0.4082483), wk = 0.0032051 k( 303) = ( 0.5661765 -0.1740541 0.4082483), wk = 0.0032051 k( 304) = ( 0.5588235 -0.1867898 0.4082483), wk = 0.0032051 k( 305) = ( 0.5514706 -0.1995255 0.4082483), wk = 0.0032051 k( 306) = ( 0.5441177 -0.2122611 0.4082483), wk = 0.0032051 k( 307) = ( 0.5367647 -0.2249968 0.4082483), wk = 0.0032051 k( 308) = ( 0.5294118 -0.2377325 0.4082483), wk = 0.0032051 k( 309) = ( 0.5220588 -0.2504681 0.4082483), wk = 0.0032051 k( 310) = ( 0.5147059 -0.2632038 0.4082483), wk = 0.0032051 k( 311) = ( 0.5073529 -0.2759395 0.4082483), wk = 0.0032051 k( 312) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0032051 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 2) = ( 0.0106383 -0.0000000 0.0106383), wk = 0.0032051 k( 3) = ( 0.0212766 -0.0000000 0.0212766), wk = 0.0032051 k( 4) = ( 0.0319149 -0.0000000 0.0319149), wk = 0.0032051 k( 5) = ( 0.0425532 -0.0000000 0.0425532), wk = 0.0032051 k( 6) = ( 0.0531915 -0.0000000 0.0531915), wk = 0.0032051 k( 7) = ( 0.0638298 0.0000000 0.0638298), wk = 0.0032051 k( 8) = ( 0.0744681 0.0000000 0.0744681), wk = 0.0032051 k( 9) = ( 0.0851064 -0.0000000 0.0851064), wk = 0.0032051 k( 10) = ( 0.0957447 -0.0000000 0.0957447), wk = 0.0032051 k( 11) = ( 0.1063830 -0.0000000 0.1063830), wk = 0.0032051 k( 12) = ( 0.1170213 -0.0000000 0.1170213), wk = 0.0032051 k( 13) = ( 0.1276596 0.0000000 0.1276596), wk = 0.0032051 k( 14) = ( 0.1382979 0.0000000 0.1382979), wk = 0.0032051 k( 15) = ( 0.1489362 0.0000000 0.1489362), wk = 0.0032051 k( 16) = ( 0.1595745 0.0000000 0.1595745), wk = 0.0032051 k( 17) = ( 0.1702128 -0.0000000 0.1702128), wk = 0.0032051 k( 18) = ( 0.1808511 -0.0000000 0.1808511), wk = 0.0032051 k( 19) = ( 0.1914894 -0.0000000 0.1914894), wk = 0.0032051 k( 20) = ( 0.2021277 -0.0000000 0.2021277), wk = 0.0032051 k( 21) = ( 0.2127660 -0.0000000 0.2127660), wk = 0.0032051 k( 22) = ( 0.2234043 -0.0000000 0.2234043), wk = 0.0032051 k( 23) = ( 0.2340425 -0.0000000 0.2340426), wk = 0.0032051 k( 24) = ( 0.2446809 -0.0000000 0.2446809), wk = 0.0032051 k( 25) = ( 0.2553191 0.0000000 0.2553192), wk = 0.0032051 k( 26) = ( 0.2659574 0.0000000 0.2659574), wk = 0.0032051 k( 27) = ( 0.2765957 0.0000000 0.2765957), wk = 0.0032051 k( 28) = ( 0.2872340 0.0000000 0.2872340), wk = 0.0032051 k( 29) = ( 0.2978723 0.0000000 0.2978723), wk = 0.0032051 k( 30) = ( 0.3085106 0.0000000 0.3085106), wk = 0.0032051 k( 31) = ( 0.3191489 0.0000000 0.3191489), wk = 0.0032051 k( 32) = ( 0.3297872 0.0000000 0.3297872), wk = 0.0032051 k( 33) = ( 0.3404255 0.0000000 0.3404255), wk = 0.0032051 k( 34) = ( 0.3510638 0.0000000 0.3510638), wk = 0.0032051 k( 35) = ( 0.3617021 0.0000000 0.3617021), wk = 0.0032051 k( 36) = ( 0.3723404 -0.0000000 0.3723404), wk = 0.0032051 k( 37) = ( 0.3829787 -0.0000000 0.3829787), wk = 0.0032051 k( 38) = ( 0.3936170 -0.0000000 0.3936170), wk = 0.0032051 k( 39) = ( 0.4042553 -0.0000000 0.4042553), wk = 0.0032051 k( 40) = ( 0.4148936 -0.0000000 0.4148936), wk = 0.0032051 k( 41) = ( 0.4255319 -0.0000000 0.4255319), wk = 0.0032051 k( 42) = ( 0.4361702 -0.0000000 0.4361702), wk = 0.0032051 k( 43) = ( 0.4468085 -0.0000000 0.4468085), wk = 0.0032051 k( 44) = ( 0.4574468 -0.0000000 0.4574468), wk = 0.0032051 k( 45) = ( 0.4680851 -0.0000000 0.4680851), wk = 0.0032051 k( 46) = ( 0.4787234 -0.0000000 0.4787234), wk = 0.0032051 k( 47) = ( 0.4893617 -0.0000000 0.4893617), wk = 0.0032051 k( 48) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032051 k( 49) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032051 k( 50) = ( 0.5000000 0.0104167 0.5104167), wk = 0.0032051 k( 51) = ( 0.5000000 0.0208333 0.5208333), wk = 0.0032051 k( 52) = ( 0.5000000 0.0312500 0.5312500), wk = 0.0032051 k( 53) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0032051 k( 54) = ( 0.5000000 0.0520833 0.5520833), wk = 0.0032051 k( 55) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0032051 k( 56) = ( 0.5000000 0.0729167 0.5729167), wk = 0.0032051 k( 57) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0032051 k( 58) = ( 0.5000000 0.0937500 0.5937500), wk = 0.0032051 k( 59) = ( 0.5000000 0.1041667 0.6041667), wk = 0.0032051 k( 60) = ( 0.5000000 0.1145833 0.6145833), wk = 0.0032051 k( 61) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0032051 k( 62) = ( 0.5000000 0.1354167 0.6354167), wk = 0.0032051 k( 63) = ( 0.5000000 0.1458333 0.6458333), wk = 0.0032051 k( 64) = ( 0.5000000 0.1562500 0.6562500), wk = 0.0032051 k( 65) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0032051 k( 66) = ( 0.5000000 0.1770833 0.6770833), wk = 0.0032051 k( 67) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0032051 k( 68) = ( 0.5000000 0.1979167 0.6979167), wk = 0.0032051 k( 69) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0032051 k( 70) = ( 0.5000000 0.2187500 0.7187500), wk = 0.0032051 k( 71) = ( 0.5000000 0.2291667 0.7291667), wk = 0.0032051 k( 72) = ( 0.5000000 0.2395833 0.7395833), wk = 0.0032051 k( 73) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0032051 k( 74) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0032051 k( 75) = ( 0.4926471 0.2573529 0.7500000), wk = 0.0032051 k( 76) = ( 0.4852941 0.2647059 0.7500000), wk = 0.0032051 k( 77) = ( 0.4779412 0.2720588 0.7500000), wk = 0.0032051 k( 78) = ( 0.4705882 0.2794118 0.7500000), wk = 0.0032051 k( 79) = ( 0.4632353 0.2867647 0.7500000), wk = 0.0032051 k( 80) = ( 0.4558823 0.2941177 0.7500000), wk = 0.0032051 k( 81) = ( 0.4485294 0.3014706 0.7500000), wk = 0.0032051 k( 82) = ( 0.4411765 0.3088235 0.7500000), wk = 0.0032051 k( 83) = ( 0.4338235 0.3161765 0.7500000), wk = 0.0032051 k( 84) = ( 0.4264706 0.3235294 0.7500000), wk = 0.0032051 k( 85) = ( 0.4191177 0.3308824 0.7500000), wk = 0.0032051 k( 86) = ( 0.4117647 0.3382353 0.7500000), wk = 0.0032051 k( 87) = ( 0.4044118 0.3455882 0.7500000), wk = 0.0032051 k( 88) = ( 0.3970588 0.3529412 0.7500000), wk = 0.0032051 k( 89) = ( 0.3897059 0.3602941 0.7500000), wk = 0.0032051 k( 90) = ( 0.3823529 0.3676471 0.7500000), wk = 0.0032051 k( 91) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0032051 k( 92) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0032051 k( 93) = ( 0.3673469 0.3673469 0.7346939), wk = 0.0032051 k( 94) = ( 0.3596939 0.3596939 0.7193878), wk = 0.0032051 k( 95) = ( 0.3520408 0.3520408 0.7040816), wk = 0.0032051 k( 96) = ( 0.3443878 0.3443878 0.6887755), wk = 0.0032051 k( 97) = ( 0.3367347 0.3367347 0.6734694), wk = 0.0032051 k( 98) = ( 0.3290816 0.3290816 0.6581633), wk = 0.0032051 k( 99) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0032051 k( 100) = ( 0.3137755 0.3137755 0.6275510), wk = 0.0032051 k( 101) = ( 0.3061224 0.3061224 0.6122449), wk = 0.0032051 k( 102) = ( 0.2984694 0.2984694 0.5969388), wk = 0.0032051 k( 103) = ( 0.2908163 0.2908163 0.5816327), wk = 0.0032051 k( 104) = ( 0.2831633 0.2831633 0.5663265), wk = 0.0032051 k( 105) = ( 0.2755102 0.2755102 0.5510204), wk = 0.0032051 k( 106) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0032051 k( 107) = ( 0.2602041 0.2602041 0.5204082), wk = 0.0032051 k( 108) = ( 0.2525510 0.2525510 0.5051020), wk = 0.0032051 k( 109) = ( 0.2448980 0.2448980 0.4897959), wk = 0.0032051 k( 110) = ( 0.2372449 0.2372449 0.4744898), wk = 0.0032051 k( 111) = ( 0.2295918 0.2295918 0.4591837), wk = 0.0032051 k( 112) = ( 0.2219388 0.2219388 0.4438776), wk = 0.0032051 k( 113) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0032051 k( 114) = ( 0.2066327 0.2066327 0.4132653), wk = 0.0032051 k( 115) = ( 0.1989796 0.1989796 0.3979592), wk = 0.0032051 k( 116) = ( 0.1913265 0.1913265 0.3826531), wk = 0.0032051 k( 117) = ( 0.1836735 0.1836735 0.3673469), wk = 0.0032051 k( 118) = ( 0.1760204 0.1760204 0.3520408), wk = 0.0032051 k( 119) = ( 0.1683673 0.1683674 0.3367347), wk = 0.0032051 k( 120) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0032051 k( 121) = ( 0.1530612 0.1530612 0.3061224), wk = 0.0032051 k( 122) = ( 0.1454082 0.1454082 0.2908163), wk = 0.0032051 k( 123) = ( 0.1377551 0.1377551 0.2755102), wk = 0.0032051 k( 124) = ( 0.1301020 0.1301020 0.2602041), wk = 0.0032051 k( 125) = ( 0.1224490 0.1224490 0.2448980), wk = 0.0032051 k( 126) = ( 0.1147959 0.1147959 0.2295918), wk = 0.0032051 k( 127) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0032051 k( 128) = ( 0.0994898 0.0994898 0.1989796), wk = 0.0032051 k( 129) = ( 0.0918367 0.0918367 0.1836735), wk = 0.0032051 k( 130) = ( 0.0841837 0.0841837 0.1683674), wk = 0.0032051 k( 131) = ( 0.0765306 0.0765306 0.1530612), wk = 0.0032051 k( 132) = ( 0.0688775 0.0688775 0.1377551), wk = 0.0032051 k( 133) = ( 0.0612245 0.0612245 0.1224490), wk = 0.0032051 k( 134) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0032051 k( 135) = ( 0.0459184 0.0459184 0.0918367), wk = 0.0032051 k( 136) = ( 0.0382653 0.0382653 0.0765306), wk = 0.0032051 k( 137) = ( 0.0306122 0.0306122 0.0612245), wk = 0.0032051 k( 138) = ( 0.0229592 0.0229592 0.0459184), wk = 0.0032051 k( 139) = ( 0.0153061 0.0153061 0.0306122), wk = 0.0032051 k( 140) = ( 0.0076531 0.0076531 0.0153061), wk = 0.0032051 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032051 k( 143) = ( 0.0125000 0.0125000 0.0125000), wk = 0.0032051 k( 144) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0032051 k( 145) = ( 0.0375000 0.0375000 0.0375000), wk = 0.0032051 k( 146) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0032051 k( 147) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0032051 k( 148) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0032051 k( 149) = ( 0.0875000 0.0875000 0.0875000), wk = 0.0032051 k( 150) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0032051 k( 151) = ( 0.1125000 0.1125000 0.1125000), wk = 0.0032051 k( 152) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032051 k( 153) = ( 0.1375000 0.1375000 0.1375000), wk = 0.0032051 k( 154) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0032051 k( 155) = ( 0.1625000 0.1625000 0.1625000), wk = 0.0032051 k( 156) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0032051 k( 157) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0032051 k( 158) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0032051 k( 159) = ( 0.2125000 0.2125000 0.2125000), wk = 0.0032051 k( 160) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0032051 k( 161) = ( 0.2375000 0.2375000 0.2375000), wk = 0.0032051 k( 162) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032051 k( 163) = ( 0.2625000 0.2625000 0.2625000), wk = 0.0032051 k( 164) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0032051 k( 165) = ( 0.2875000 0.2875000 0.2875000), wk = 0.0032051 k( 166) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0032051 k( 167) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0032051 k( 168) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0032051 k( 169) = ( 0.3375000 0.3375000 0.3375000), wk = 0.0032051 k( 170) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0032051 k( 171) = ( 0.3625000 0.3625000 0.3625000), wk = 0.0032051 k( 172) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0032051 k( 173) = ( 0.3875000 0.3875000 0.3875000), wk = 0.0032051 k( 174) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0032051 k( 175) = ( 0.4125000 0.4125000 0.4125000), wk = 0.0032051 k( 176) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0032051 k( 177) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0032051 k( 178) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0032051 k( 179) = ( 0.4625000 0.4625000 0.4625000), wk = 0.0032051 k( 180) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0032051 k( 181) = ( 0.4875000 0.4875000 0.4875000), wk = 0.0032051 k( 182) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032051 k( 183) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032051 k( 184) = ( 0.5043103 0.4913793 0.5043103), wk = 0.0032051 k( 185) = ( 0.5086207 0.4827586 0.5086207), wk = 0.0032051 k( 186) = ( 0.5129310 0.4741379 0.5129310), wk = 0.0032051 k( 187) = ( 0.5172414 0.4655172 0.5172414), wk = 0.0032051 k( 188) = ( 0.5215517 0.4568966 0.5215517), wk = 0.0032051 k( 189) = ( 0.5258621 0.4482759 0.5258621), wk = 0.0032051 k( 190) = ( 0.5301724 0.4396552 0.5301724), wk = 0.0032051 k( 191) = ( 0.5344828 0.4310345 0.5344828), wk = 0.0032051 k( 192) = ( 0.5387931 0.4224138 0.5387931), wk = 0.0032051 k( 193) = ( 0.5431035 0.4137931 0.5431035), wk = 0.0032051 k( 194) = ( 0.5474138 0.4051724 0.5474138), wk = 0.0032051 k( 195) = ( 0.5517241 0.3965517 0.5517241), wk = 0.0032051 k( 196) = ( 0.5560345 0.3879310 0.5560345), wk = 0.0032051 k( 197) = ( 0.5603448 0.3793103 0.5603448), wk = 0.0032051 k( 198) = ( 0.5646552 0.3706897 0.5646552), wk = 0.0032051 k( 199) = ( 0.5689655 0.3620690 0.5689655), wk = 0.0032051 k( 200) = ( 0.5732759 0.3534483 0.5732759), wk = 0.0032051 k( 201) = ( 0.5775862 0.3448276 0.5775862), wk = 0.0032051 k( 202) = ( 0.5818965 0.3362069 0.5818965), wk = 0.0032051 k( 203) = ( 0.5862069 0.3275862 0.5862069), wk = 0.0032051 k( 204) = ( 0.5905172 0.3189655 0.5905172), wk = 0.0032051 k( 205) = ( 0.5948276 0.3103448 0.5948276), wk = 0.0032051 k( 206) = ( 0.5991379 0.3017241 0.5991379), wk = 0.0032051 k( 207) = ( 0.6034483 0.2931034 0.6034483), wk = 0.0032051 k( 208) = ( 0.6077586 0.2844828 0.6077586), wk = 0.0032051 k( 209) = ( 0.6120690 0.2758621 0.6120690), wk = 0.0032051 k( 210) = ( 0.6163793 0.2672414 0.6163793), wk = 0.0032051 k( 211) = ( 0.6206897 0.2586207 0.6206897), wk = 0.0032051 k( 212) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0032051 k( 213) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0032051 k( 214) = ( 0.6176471 0.2500000 0.6323529), wk = 0.0032051 k( 215) = ( 0.6102941 0.2500000 0.6397059), wk = 0.0032051 k( 216) = ( 0.6029412 0.2500000 0.6470588), wk = 0.0032051 k( 217) = ( 0.5955882 0.2500000 0.6544118), wk = 0.0032051 k( 218) = ( 0.5882353 0.2500000 0.6617647), wk = 0.0032051 k( 219) = ( 0.5808823 0.2500000 0.6691177), wk = 0.0032051 k( 220) = ( 0.5735294 0.2500000 0.6764706), wk = 0.0032051 k( 221) = ( 0.5661765 0.2500000 0.6838235), wk = 0.0032051 k( 222) = ( 0.5588235 0.2500000 0.6911765), wk = 0.0032051 k( 223) = ( 0.5514706 0.2500000 0.6985294), wk = 0.0032051 k( 224) = ( 0.5441177 0.2500000 0.7058824), wk = 0.0032051 k( 225) = ( 0.5367647 0.2500000 0.7132353), wk = 0.0032051 k( 226) = ( 0.5294118 0.2500000 0.7205882), wk = 0.0032051 k( 227) = ( 0.5220588 0.2500000 0.7279412), wk = 0.0032051 k( 228) = ( 0.5147059 0.2500000 0.7352941), wk = 0.0032051 k( 229) = ( 0.5073529 0.2500000 0.7426471), wk = 0.0032051 k( 230) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0032051 k( 231) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0032051 k( 232) = ( 0.5000000 0.2575758 0.7424242), wk = 0.0032051 k( 233) = ( 0.5000000 0.2651515 0.7348485), wk = 0.0032051 k( 234) = ( 0.5000000 0.2727273 0.7272727), wk = 0.0032051 k( 235) = ( 0.5000000 0.2803030 0.7196970), wk = 0.0032051 k( 236) = ( 0.5000000 0.2878788 0.7121212), wk = 0.0032051 k( 237) = ( 0.5000000 0.2954546 0.7045455), wk = 0.0032051 k( 238) = ( 0.5000000 0.3030303 0.6969697), wk = 0.0032051 k( 239) = ( 0.5000000 0.3106061 0.6893939), wk = 0.0032051 k( 240) = ( 0.5000000 0.3181818 0.6818182), wk = 0.0032051 k( 241) = ( 0.5000000 0.3257576 0.6742424), wk = 0.0032051 k( 242) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0032051 k( 243) = ( 0.5000000 0.3409091 0.6590909), wk = 0.0032051 k( 244) = ( 0.5000000 0.3484849 0.6515152), wk = 0.0032051 k( 245) = ( 0.5000000 0.3560606 0.6439394), wk = 0.0032051 k( 246) = ( 0.5000000 0.3636364 0.6363636), wk = 0.0032051 k( 247) = ( 0.5000000 0.3712121 0.6287879), wk = 0.0032051 k( 248) = ( 0.5000000 0.3787879 0.6212121), wk = 0.0032051 k( 249) = ( 0.5000000 0.3863636 0.6136364), wk = 0.0032051 k( 250) = ( 0.5000000 0.3939394 0.6060606), wk = 0.0032051 k( 251) = ( 0.5000000 0.4015152 0.5984849), wk = 0.0032051 k( 252) = ( 0.5000000 0.4090909 0.5909091), wk = 0.0032051 k( 253) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0032051 k( 254) = ( 0.5000000 0.4242424 0.5757576), wk = 0.0032051 k( 255) = ( 0.5000000 0.4318182 0.5681818), wk = 0.0032051 k( 256) = ( 0.5000000 0.4393939 0.5606061), wk = 0.0032051 k( 257) = ( 0.5000000 0.4469697 0.5530303), wk = 0.0032051 k( 258) = ( 0.5000000 0.4545455 0.5454546), wk = 0.0032051 k( 259) = ( 0.5000000 0.4621212 0.5378788), wk = 0.0032051 k( 260) = ( 0.5000000 0.4696970 0.5303030), wk = 0.0032051 k( 261) = ( 0.5000000 0.4772727 0.5227273), wk = 0.0032051 k( 262) = ( 0.5000000 0.4848485 0.5151515), wk = 0.0032051 k( 263) = ( 0.5000000 0.4924242 0.5075758), wk = 0.0032051 k( 264) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032051 k( 265) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032051 k( 266) = ( 0.4956897 0.4956897 0.5086207), wk = 0.0032051 k( 267) = ( 0.4913793 0.4913793 0.5172414), wk = 0.0032051 k( 268) = ( 0.4870690 0.4870690 0.5258621), wk = 0.0032051 k( 269) = ( 0.4827586 0.4827586 0.5344828), wk = 0.0032051 k( 270) = ( 0.4784483 0.4784483 0.5431035), wk = 0.0032051 k( 271) = ( 0.4741379 0.4741379 0.5517241), wk = 0.0032051 k( 272) = ( 0.4698276 0.4698276 0.5603448), wk = 0.0032051 k( 273) = ( 0.4655172 0.4655172 0.5689655), wk = 0.0032051 k( 274) = ( 0.4612069 0.4612069 0.5775862), wk = 0.0032051 k( 275) = ( 0.4568966 0.4568966 0.5862069), wk = 0.0032051 k( 276) = ( 0.4525862 0.4525862 0.5948276), wk = 0.0032051 k( 277) = ( 0.4482759 0.4482759 0.6034483), wk = 0.0032051 k( 278) = ( 0.4439655 0.4439655 0.6120690), wk = 0.0032051 k( 279) = ( 0.4396552 0.4396552 0.6206897), wk = 0.0032051 k( 280) = ( 0.4353448 0.4353448 0.6293103), wk = 0.0032051 k( 281) = ( 0.4310345 0.4310345 0.6379310), wk = 0.0032051 k( 282) = ( 0.4267241 0.4267241 0.6465517), wk = 0.0032051 k( 283) = ( 0.4224138 0.4224138 0.6551724), wk = 0.0032051 k( 284) = ( 0.4181034 0.4181034 0.6637931), wk = 0.0032051 k( 285) = ( 0.4137931 0.4137931 0.6724138), wk = 0.0032051 k( 286) = ( 0.4094828 0.4094828 0.6810345), wk = 0.0032051 k( 287) = ( 0.4051724 0.4051724 0.6896552), wk = 0.0032051 k( 288) = ( 0.4008621 0.4008621 0.6982759), wk = 0.0032051 k( 289) = ( 0.3965517 0.3965517 0.7068966), wk = 0.0032051 k( 290) = ( 0.3922414 0.3922414 0.7155172), wk = 0.0032051 k( 291) = ( 0.3879310 0.3879310 0.7241379), wk = 0.0032051 k( 292) = ( 0.3836207 0.3836207 0.7327586), wk = 0.0032051 k( 293) = ( 0.3793103 0.3793103 0.7413793), wk = 0.0032051 k( 294) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0032051 k( 295) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0032051 k( 296) = ( 0.6176471 0.2352941 0.6176471), wk = 0.0032051 k( 297) = ( 0.6102941 0.2205882 0.6102941), wk = 0.0032051 k( 298) = ( 0.6029412 0.2058823 0.6029412), wk = 0.0032051 k( 299) = ( 0.5955882 0.1911765 0.5955882), wk = 0.0032051 k( 300) = ( 0.5882353 0.1764706 0.5882353), wk = 0.0032051 k( 301) = ( 0.5808823 0.1617647 0.5808823), wk = 0.0032051 k( 302) = ( 0.5735294 0.1470588 0.5735294), wk = 0.0032051 k( 303) = ( 0.5661765 0.1323529 0.5661765), wk = 0.0032051 k( 304) = ( 0.5588235 0.1176471 0.5588235), wk = 0.0032051 k( 305) = ( 0.5514706 0.1029412 0.5514706), wk = 0.0032051 k( 306) = ( 0.5441177 0.0882353 0.5441177), wk = 0.0032051 k( 307) = ( 0.5367647 0.0735294 0.5367647), wk = 0.0032051 k( 308) = ( 0.5294118 0.0588235 0.5294118), wk = 0.0032051 k( 309) = ( 0.5220588 0.0441176 0.5220588), wk = 0.0032051 k( 310) = ( 0.5147059 0.0294118 0.5147059), wk = 0.0032051 k( 311) = ( 0.5073529 0.0147059 0.5073529), wk = 0.0032051 k( 312) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032051 Dense grid: 52345 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 39357 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 290, 32) NL pseudopotentials 0.09 Mb ( 145, 42) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1455) G-vector shells 0.00 Mb ( 394) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.57 Mb ( 290, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.04 Mb ( 42, 2, 32) The potential is recalculated from file : ./Na2Se.save/charge-density.dat Starting wfc are 28 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.1 secs Computing kpt #: 2 total cpu time spent up to now is 1.6 secs Computing kpt #: 3 total cpu time spent up to now is 1.8 secs Computing kpt #: 4 total cpu time spent up to now is 1.9 secs Computing kpt #: 5 total cpu time spent up to now is 2.1 secs Computing kpt #: 6 total cpu time spent up to now is 2.3 secs Computing kpt #: 7 total cpu time spent up to now is 2.4 secs Computing kpt #: 8 total cpu time spent up to now is 2.6 secs Computing kpt #: 9 total cpu time spent up to now is 2.8 secs Computing kpt #: 10 total cpu time spent up to now is 3.0 secs Computing kpt #: 11 total cpu time spent up to now is 3.1 secs Computing kpt #: 12 total cpu time spent up to now is 3.3 secs Computing kpt #: 13 total cpu time spent up to now is 3.5 secs Computing kpt #: 14 total cpu time spent up to now is 3.7 secs Computing kpt #: 15 total cpu time spent up to now is 3.9 secs Computing kpt #: 16 total cpu time spent up to now is 4.1 secs Computing kpt #: 17 total cpu time spent up to now is 4.3 secs Computing kpt #: 18 total cpu time spent up to now is 4.5 secs Computing kpt #: 19 total cpu time spent up to now is 4.8 secs Computing kpt #: 20 total cpu time spent up to now is 5.0 secs Computing kpt #: 21 total cpu time spent up to now is 5.2 secs Computing kpt #: 22 total cpu time spent up to now is 5.4 secs Computing kpt #: 23 total cpu time spent up to now is 5.6 secs Computing kpt #: 24 total cpu time spent up to now is 5.8 secs Computing kpt #: 25 total cpu time spent up to now is 6.0 secs Computing kpt #: 26 total cpu time spent up to now is 6.2 secs Computing kpt #: 27 total cpu time spent up to now is 6.4 secs Computing kpt #: 28 total cpu time spent up to now is 6.7 secs Computing kpt #: 29 total cpu time spent up to now is 6.9 secs Computing kpt #: 30 total cpu time spent up to now is 7.1 secs Computing kpt #: 31 total cpu time spent up to now is 7.3 secs Computing kpt #: 32 total cpu time spent up to now is 7.5 secs Computing kpt #: 33 total cpu time spent up to now is 7.7 secs Computing kpt #: 34 total cpu time spent up to now is 8.0 secs Computing kpt #: 35 total cpu time spent up to now is 8.2 secs Computing kpt #: 36 total cpu time spent up to now is 8.4 secs Computing kpt #: 37 total cpu time spent up to now is 8.6 secs Computing kpt #: 38 total cpu time spent up to now is 8.8 secs Computing kpt #: 39 total cpu time spent up to now is 9.0 secs Computing kpt #: 40 total cpu time spent up to now is 9.3 secs Computing kpt #: 41 total cpu time spent up to now is 9.5 secs Computing kpt #: 42 total cpu time spent up to now is 9.7 secs Computing kpt #: 43 total cpu time spent up to now is 9.9 secs Computing kpt #: 44 total cpu time spent up to now is 10.1 secs Computing kpt #: 45 total cpu time spent up to now is 10.4 secs Computing kpt #: 46 total cpu time spent up to now is 10.6 secs Computing kpt #: 47 total cpu time spent up to now is 10.8 secs Computing kpt #: 48 total cpu time spent up to now is 11.0 secs Computing kpt #: 49 total cpu time spent up to now is 11.2 secs Computing kpt #: 50 total cpu time spent up to now is 11.4 secs Computing kpt #: 51 total cpu time spent up to now is 11.6 secs Computing kpt #: 52 total cpu time spent up to now is 11.8 secs Computing kpt #: 53 total cpu time spent up to now is 12.0 secs Computing kpt #: 54 total cpu time spent up to now is 12.2 secs Computing kpt #: 55 total cpu time spent up to now is 12.4 secs Computing kpt #: 56 total cpu time spent up to now is 12.6 secs Computing kpt #: 57 total cpu time spent up to now is 12.8 secs Computing kpt #: 58 total cpu time spent up to now is 13.0 secs Computing kpt #: 59 total cpu time spent up to now is 13.2 secs Computing kpt #: 60 total cpu time spent up to now is 13.4 secs Computing kpt #: 61 total cpu time spent up to now is 13.6 secs Computing kpt #: 62 total cpu time spent up to now is 13.8 secs Computing kpt #: 63 total cpu time spent up to now is 13.9 secs Computing kpt #: 64 total cpu time spent up to now is 14.1 secs Computing kpt #: 65 total cpu time spent up to now is 14.3 secs Computing kpt #: 66 total cpu time spent up to now is 14.5 secs Computing kpt #: 67 total cpu time spent up to now is 14.6 secs Computing kpt #: 68 total cpu time spent up to now is 14.8 secs Computing kpt #: 69 total cpu time spent up to now is 15.0 secs Computing kpt #: 70 total cpu time spent up to now is 15.1 secs Computing kpt #: 71 total cpu time spent up to now is 15.3 secs Computing kpt #: 72 total cpu time spent up to now is 15.5 secs Computing kpt #: 73 total cpu time spent up to now is 15.6 secs Computing kpt #: 74 total cpu time spent up to now is 15.8 secs Computing kpt #: 75 total cpu time spent up to now is 16.0 secs Computing kpt #: 76 total cpu time spent up to now is 16.1 secs Computing kpt #: 77 total cpu time spent up to now is 16.3 secs Computing kpt #: 78 total cpu time spent up to now is 16.5 secs Computing kpt #: 79 total cpu time spent up to now is 16.6 secs Computing kpt #: 80 total cpu time spent up to now is 16.8 secs Computing kpt #: 81 total cpu time spent up to now is 17.0 secs Computing kpt #: 82 total cpu time spent up to now is 17.2 secs Computing kpt #: 83 total cpu time spent up to now is 17.3 secs Computing kpt #: 84 total cpu time spent up to now is 17.5 secs Computing kpt #: 85 total cpu time spent up to now is 17.7 secs Computing kpt #: 86 total cpu time spent up to now is 17.9 secs Computing kpt #: 87 total cpu time spent up to now is 18.1 secs Computing kpt #: 88 total cpu time spent up to now is 18.3 secs Computing kpt #: 89 total cpu time spent up to now is 18.5 secs Computing kpt #: 90 total cpu time spent up to now is 18.7 secs Computing kpt #: 91 total cpu time spent up to now is 18.9 secs Computing kpt #: 92 total cpu time spent up to now is 19.1 secs Computing kpt #: 93 total cpu time spent up to now is 19.3 secs Computing kpt #: 94 total cpu time spent up to now is 19.5 secs Computing kpt #: 95 total cpu time spent up to now is 19.6 secs Computing kpt #: 96 total cpu time spent up to now is 19.8 secs Computing kpt #: 97 total cpu time spent up to now is 20.0 secs Computing kpt #: 98 total cpu time spent up to now is 20.2 secs Computing kpt #: 99 total cpu time spent up to now is 20.4 secs Computing kpt #: 100 total cpu time spent up to now is 20.6 secs Computing kpt #: 101 total cpu time spent up to now is 20.8 secs Computing kpt #: 102 total cpu time spent up to now is 21.0 secs Computing kpt #: 103 total cpu time spent up to now is 21.1 secs Computing kpt #: 104 total cpu time spent up to now is 21.3 secs Computing kpt #: 105 total cpu time spent up to now is 21.5 secs Computing kpt #: 106 total cpu time spent up to now is 21.7 secs Computing kpt #: 107 total cpu time spent up to now is 21.9 secs Computing kpt #: 108 total cpu time spent up to now is 22.1 secs Computing kpt #: 109 total cpu time spent up to now is 22.3 secs Computing kpt #: 110 total cpu time spent up to now is 22.5 secs Computing kpt #: 111 total cpu time spent up to now is 22.6 secs Computing kpt #: 112 total cpu time spent up to now is 22.8 secs Computing kpt #: 113 total cpu time spent up to now is 23.0 secs Computing kpt #: 114 total cpu time spent up to now is 23.2 secs Computing kpt #: 115 total cpu time spent up to now is 23.4 secs Computing kpt #: 116 total cpu time spent up to now is 23.7 secs Computing kpt #: 117 total cpu time spent up to now is 23.9 secs Computing kpt #: 118 total cpu time spent up to now is 24.1 secs Computing kpt #: 119 total cpu time spent up to now is 24.3 secs Computing kpt #: 120 total cpu time spent up to now is 24.5 secs Computing kpt #: 121 total cpu time spent up to now is 24.7 secs Computing kpt #: 122 total cpu time spent up to now is 24.9 secs Computing kpt #: 123 total cpu time spent up to now is 25.1 secs Computing kpt #: 124 total cpu time spent up to now is 25.3 secs Computing kpt #: 125 total cpu time spent up to now is 25.4 secs Computing kpt #: 126 total cpu time spent up to now is 25.6 secs Computing kpt #: 127 total cpu time spent up to now is 25.8 secs Computing kpt #: 128 total cpu time spent up to now is 26.0 secs Computing kpt #: 129 total cpu time spent up to now is 26.2 secs Computing kpt #: 130 total cpu time spent up to now is 26.3 secs Computing kpt #: 131 total cpu time spent up to now is 26.5 secs Computing kpt #: 132 total cpu time spent up to now is 26.7 secs Computing kpt #: 133 total cpu time spent up to now is 26.9 secs Computing kpt #: 134 total cpu time spent up to now is 27.0 secs Computing kpt #: 135 total cpu time spent up to now is 27.2 secs Computing kpt #: 136 total cpu time spent up to now is 27.4 secs Computing kpt #: 137 total cpu time spent up to now is 27.5 secs Computing kpt #: 138 total cpu time spent up to now is 27.7 secs Computing kpt #: 139 total cpu time spent up to now is 27.9 secs Computing kpt #: 140 total cpu time spent up to now is 28.0 secs Computing kpt #: 141 total cpu time spent up to now is 28.2 secs Computing kpt #: 142 total cpu time spent up to now is 28.4 secs Computing kpt #: 143 total cpu time spent up to now is 28.5 secs Computing kpt #: 144 total cpu time spent up to now is 28.7 secs Computing kpt #: 145 total cpu time spent up to now is 28.9 secs Computing kpt #: 146 total cpu time spent up to now is 29.0 secs Computing kpt #: 147 total cpu time spent up to now is 29.2 secs Computing kpt #: 148 total cpu time spent up to now is 29.4 secs Computing kpt #: 149 total cpu time spent up to now is 29.6 secs Computing kpt #: 150 total cpu time spent up to now is 29.7 secs Computing kpt #: 151 total cpu time spent up to now is 29.9 secs Computing kpt #: 152 total cpu time spent up to now is 30.1 secs Computing kpt #: 153 total cpu time spent up to now is 30.3 secs Computing kpt #: 154 total cpu time spent up to now is 30.4 secs Computing kpt #: 155 total cpu time spent up to now is 30.6 secs Computing kpt #: 156 total cpu time spent up to now is 30.8 secs Computing kpt #: 157 total cpu time spent up to now is 31.0 secs Computing kpt #: 158 total cpu time spent up to now is 31.2 secs Computing kpt #: 159 total cpu time spent up to now is 31.4 secs Computing kpt #: 160 total cpu time spent up to now is 31.6 secs Computing kpt #: 161 total cpu time spent up to now is 31.7 secs Computing kpt #: 162 total cpu time spent up to now is 31.9 secs Computing kpt #: 163 total cpu time spent up to now is 32.1 secs Computing kpt #: 164 total cpu time spent up to now is 32.3 secs Computing kpt #: 165 total cpu time spent up to now is 32.5 secs Computing kpt #: 166 total cpu time spent up to now is 32.6 secs Computing kpt #: 167 total cpu time spent up to now is 32.8 secs Computing kpt #: 168 total cpu time spent up to now is 33.0 secs Computing kpt #: 169 total cpu time spent up to now is 33.2 secs Computing kpt #: 170 total cpu time spent up to now is 33.4 secs Computing kpt #: 171 total cpu time spent up to now is 33.6 secs Computing kpt #: 172 total cpu time spent up to now is 33.7 secs Computing kpt #: 173 total cpu time spent up to now is 33.9 secs Computing kpt #: 174 total cpu time spent up to now is 34.1 secs Computing kpt #: 175 total cpu time spent up to now is 34.3 secs Computing kpt #: 176 total cpu time spent up to now is 34.5 secs Computing kpt #: 177 total cpu time spent up to now is 34.6 secs Computing kpt #: 178 total cpu time spent up to now is 34.8 secs Computing kpt #: 179 total cpu time spent up to now is 35.0 secs Computing kpt #: 180 total cpu time spent up to now is 35.1 secs Computing kpt #: 181 total cpu time spent up to now is 35.3 secs Computing kpt #: 182 total cpu time spent up to now is 35.5 secs Computing kpt #: 183 total cpu time spent up to now is 35.6 secs Computing kpt #: 184 total cpu time spent up to now is 35.8 secs Computing kpt #: 185 total cpu time spent up to now is 36.0 secs Computing kpt #: 186 total cpu time spent up to now is 36.1 secs Computing kpt #: 187 total cpu time spent up to now is 36.3 secs Computing kpt #: 188 total cpu time spent up to now is 36.5 secs Computing kpt #: 189 total cpu time spent up to now is 36.6 secs Computing kpt #: 190 total cpu time spent up to now is 36.8 secs Computing kpt #: 191 total cpu time spent up to now is 37.0 secs Computing kpt #: 192 total cpu time spent up to now is 37.2 secs Computing kpt #: 193 total cpu time spent up to now is 37.3 secs Computing kpt #: 194 total cpu time spent up to now is 37.5 secs Computing kpt #: 195 total cpu time spent up to now is 37.7 secs Computing kpt #: 196 total cpu time spent up to now is 37.9 secs Computing kpt #: 197 total cpu time spent up to now is 38.1 secs Computing kpt #: 198 total cpu time spent up to now is 38.2 secs Computing kpt #: 199 total cpu time spent up to now is 38.4 secs Computing kpt #: 200 total cpu time spent up to now is 38.6 secs Computing kpt #: 201 total cpu time spent up to now is 38.8 secs Computing kpt #: 202 total cpu time spent up to now is 39.0 secs Computing kpt #: 203 total cpu time spent up to now is 39.2 secs Computing kpt #: 204 total cpu time spent up to now is 39.4 secs Computing kpt #: 205 total cpu time spent up to now is 39.6 secs Computing kpt #: 206 total cpu time spent up to now is 39.8 secs Computing kpt #: 207 total cpu time spent up to now is 40.0 secs Computing kpt #: 208 total cpu time spent up to now is 40.2 secs Computing kpt #: 209 total cpu time spent up to now is 40.4 secs Computing kpt #: 210 total cpu time spent up to now is 40.6 secs Computing kpt #: 211 total cpu time spent up to now is 40.8 secs Computing kpt #: 212 total cpu time spent up to now is 41.0 secs Computing kpt #: 213 total cpu time spent up to now is 41.2 secs Computing kpt #: 214 total cpu time spent up to now is 41.4 secs Computing kpt #: 215 total cpu time spent up to now is 41.6 secs Computing kpt #: 216 total cpu time spent up to now is 41.8 secs Computing kpt #: 217 total cpu time spent up to now is 41.9 secs Computing kpt #: 218 total cpu time spent up to now is 42.1 secs Computing kpt #: 219 total cpu time spent up to now is 42.3 secs Computing kpt #: 220 total cpu time spent up to now is 42.5 secs Computing kpt #: 221 total cpu time spent up to now is 42.7 secs Computing kpt #: 222 total cpu time spent up to now is 42.8 secs Computing kpt #: 223 total cpu time spent up to now is 43.0 secs Computing kpt #: 224 total cpu time spent up to now is 43.2 secs Computing kpt #: 225 total cpu time spent up to now is 43.4 secs Computing kpt #: 226 total cpu time spent up to now is 43.5 secs Computing kpt #: 227 total cpu time spent up to now is 43.7 secs Computing kpt #: 228 total cpu time spent up to now is 43.9 secs Computing kpt #: 229 total cpu time spent up to now is 44.0 secs Computing kpt #: 230 total cpu time spent up to now is 44.2 secs Computing kpt #: 231 total cpu time spent up to now is 44.4 secs Computing kpt #: 232 total cpu time spent up to now is 44.5 secs Computing kpt #: 233 total cpu time spent up to now is 44.7 secs Computing kpt #: 234 total cpu time spent up to now is 44.9 secs Computing kpt #: 235 total cpu time spent up to now is 45.0 secs Computing kpt #: 236 total cpu time spent up to now is 45.2 secs Computing kpt #: 237 total cpu time spent up to now is 45.4 secs Computing kpt #: 238 total cpu time spent up to now is 45.6 secs Computing kpt #: 239 total cpu time spent up to now is 45.8 secs Computing kpt #: 240 total cpu time spent up to now is 45.9 secs Computing kpt #: 241 total cpu time spent up to now is 46.1 secs Computing kpt #: 242 total cpu time spent up to now is 46.3 secs Computing kpt #: 243 total cpu time spent up to now is 46.5 secs Computing kpt #: 244 total cpu time spent up to now is 46.7 secs Computing kpt #: 245 total cpu time spent up to now is 46.9 secs Computing kpt #: 246 total cpu time spent up to now is 47.1 secs Computing kpt #: 247 total cpu time spent up to now is 47.3 secs Computing kpt #: 248 total cpu time spent up to now is 47.4 secs Computing kpt #: 249 total cpu time spent up to now is 47.6 secs Computing kpt #: 250 total cpu time spent up to now is 47.8 secs Computing kpt #: 251 total cpu time spent up to now is 48.0 secs Computing kpt #: 252 total cpu time spent up to now is 48.2 secs Computing kpt #: 253 total cpu time spent up to now is 48.3 secs Computing kpt #: 254 total cpu time spent up to now is 48.5 secs Computing kpt #: 255 total cpu time spent up to now is 48.7 secs Computing kpt #: 256 total cpu time spent up to now is 48.9 secs Computing kpt #: 257 total cpu time spent up to now is 49.1 secs Computing kpt #: 258 total cpu time spent up to now is 49.2 secs Computing kpt #: 259 total cpu time spent up to now is 49.4 secs Computing kpt #: 260 total cpu time spent up to now is 49.6 secs Computing kpt #: 261 total cpu time spent up to now is 49.8 secs Computing kpt #: 262 total cpu time spent up to now is 49.9 secs Computing kpt #: 263 total cpu time spent up to now is 50.1 secs Computing kpt #: 264 total cpu time spent up to now is 50.3 secs Computing kpt #: 265 total cpu time spent up to now is 50.4 secs Computing kpt #: 266 total cpu time spent up to now is 50.6 secs Computing kpt #: 267 total cpu time spent up to now is 50.8 secs Computing kpt #: 268 total cpu time spent up to now is 50.9 secs Computing kpt #: 269 total cpu time spent up to now is 51.1 secs Computing kpt #: 270 total cpu time spent up to now is 51.3 secs Computing kpt #: 271 total cpu time spent up to now is 51.5 secs Computing kpt #: 272 total cpu time spent up to now is 51.6 secs Computing kpt #: 273 total cpu time spent up to now is 51.8 secs Computing kpt #: 274 total cpu time spent up to now is 52.0 secs Computing kpt #: 275 total cpu time spent up to now is 52.2 secs Computing kpt #: 276 total cpu time spent up to now is 52.3 secs Computing kpt #: 277 total cpu time spent up to now is 52.5 secs Computing kpt #: 278 total cpu time spent up to now is 52.7 secs Computing kpt #: 279 total cpu time spent up to now is 52.9 secs Computing kpt #: 280 total cpu time spent up to now is 53.1 secs Computing kpt #: 281 total cpu time spent up to now is 53.2 secs Computing kpt #: 282 total cpu time spent up to now is 53.4 secs Computing kpt #: 283 total cpu time spent up to now is 53.6 secs Computing kpt #: 284 total cpu time spent up to now is 53.8 secs Computing kpt #: 285 total cpu time spent up to now is 54.0 secs Computing kpt #: 286 total cpu time spent up to now is 54.2 secs Computing kpt #: 287 total cpu time spent up to now is 54.4 secs Computing kpt #: 288 total cpu time spent up to now is 54.6 secs Computing kpt #: 289 total cpu time spent up to now is 54.8 secs Computing kpt #: 290 total cpu time spent up to now is 55.0 secs Computing kpt #: 291 total cpu time spent up to now is 55.2 secs Computing kpt #: 292 total cpu time spent up to now is 55.4 secs Computing kpt #: 293 total cpu time spent up to now is 55.6 secs Computing kpt #: 294 total cpu time spent up to now is 55.8 secs Computing kpt #: 295 total cpu time spent up to now is 56.0 secs Computing kpt #: 296 total cpu time spent up to now is 56.2 secs Computing kpt #: 297 total cpu time spent up to now is 56.4 secs Computing kpt #: 298 total cpu time spent up to now is 56.5 secs Computing kpt #: 299 total cpu time spent up to now is 56.7 secs Computing kpt #: 300 total cpu time spent up to now is 56.9 secs Computing kpt #: 301 total cpu time spent up to now is 57.1 secs Computing kpt #: 302 total cpu time spent up to now is 57.3 secs Computing kpt #: 303 total cpu time spent up to now is 57.5 secs Computing kpt #: 304 total cpu time spent up to now is 57.7 secs Computing kpt #: 305 total cpu time spent up to now is 57.9 secs Computing kpt #: 306 total cpu time spent up to now is 58.1 secs Computing kpt #: 307 total cpu time spent up to now is 58.3 secs Computing kpt #: 308 total cpu time spent up to now is 58.6 secs Computing kpt #: 309 total cpu time spent up to now is 58.8 secs Computing kpt #: 310 total cpu time spent up to now is 59.0 secs Computing kpt #: 311 total cpu time spent up to now is 59.2 secs Computing kpt #: 312 total cpu time spent up to now is 59.4 secs ethr = 4.17E-08, avg # of iterations = 12.7 total cpu time spent up to now is 59.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4957 PWs) bands (ev): -48.8013 -48.8013 -48.7942 -48.7942 -20.8667 -20.8667 -20.8307 -20.8307 -20.6890 -20.6890 -20.6890 -20.6890 -20.6521 -20.6521 -20.6521 -20.6521 -8.7582 -8.7582 1.5749 1.5749 1.9195 1.9195 1.9195 1.9195 3.8677 3.8677 8.8279 8.8279 8.8435 8.8435 8.8435 8.8435 k = 0.0106-0.0061 0.0087 ( 4957 PWs) bands (ev): -48.8013 -48.8013 -48.7942 -48.7942 -20.8667 -20.8667 -20.8307 -20.8307 -20.6890 -20.6890 -20.6889 -20.6889 -20.6521 -20.6521 -20.6521 -20.6521 -8.7580 -8.7580 1.5732 1.5732 1.9161 1.9161 1.9188 1.9188 3.8740 3.8740 8.8277 8.8277 8.8424 8.8424 8.8452 8.8452 k = 0.0213-0.0123 0.0174 ( 4949 PWs) bands (ev): -48.8012 -48.8012 -48.7942 -48.7942 -20.8667 -20.8667 -20.8307 -20.8307 -20.6890 -20.6890 -20.6889 -20.6889 -20.6522 -20.6522 -20.6520 -20.6520 -8.7571 -8.7571 1.5680 1.5680 1.9061 1.9061 1.9167 1.9167 3.8928 3.8928 8.8229 8.8229 8.8434 8.8434 8.8503 8.8503 k = 0.0319-0.0184 0.0261 ( 4941 PWs) bands (ev): -48.8012 -48.8012 -48.7942 -48.7942 -20.8666 -20.8666 -20.8308 -20.8308 -20.6891 -20.6891 -20.6887 -20.6887 -20.6523 -20.6523 -20.6519 -20.6519 -8.7557 -8.7557 1.5592 1.5592 1.8902 1.8902 1.9133 1.9133 3.9235 3.9235 8.8094 8.8094 8.8506 8.8506 8.8587 8.8587 k = 0.0426-0.0246 0.0347 ( 4941 PWs) bands (ev): -48.8012 -48.8012 -48.7943 -48.7943 -20.8666 -20.8666 -20.8308 -20.8308 -20.6891 -20.6891 -20.6886 -20.6886 -20.6525 -20.6525 -20.6518 -20.6518 -8.7538 -8.7538 1.5465 1.5465 1.8694 1.8694 1.9085 1.9085 3.9652 3.9652 8.7890 8.7890 8.8626 8.8626 8.8706 8.8706 k = 0.0532-0.0307 0.0434 ( 4945 PWs) bands (ev): -48.8011 -48.8011 -48.7943 -48.7943 -20.8665 -20.8665 -20.8310 -20.8310 -20.6892 -20.6892 -20.6883 -20.6883 -20.6529 -20.6529 -20.6518 -20.6518 -8.7513 -8.7513 1.5296 1.5296 1.8451 1.8451 1.9024 1.9024 4.0171 4.0171 8.7628 8.7628 8.8784 8.8784 8.8857 8.8857 k = 0.0638-0.0369 0.0521 ( 4953 PWs) bands (ev): -48.8011 -48.8011 -48.7943 -48.7943 -20.8665 -20.8665 -20.8311 -20.8311 -20.6894 -20.6894 -20.6880 -20.6880 -20.6533 -20.6533 -20.6517 -20.6517 -8.7482 -8.7482 1.5082 1.5082 1.8187 1.8187 1.8950 1.8950 4.0778 4.0778 8.7314 8.7314 8.8978 8.8978 8.9042 8.9042 k = 0.0745-0.0430 0.0608 ( 4961 PWs) bands (ev): -48.8011 -48.8011 -48.7944 -48.7944 -20.8664 -20.8664 -20.8314 -20.8314 -20.6895 -20.6895 -20.6876 -20.6876 -20.6538 -20.6538 -20.6516 -20.6516 -8.7447 -8.7447 1.4819 1.4819 1.7913 1.7913 1.8863 1.8863 4.1465 4.1465 8.6953 8.6953 8.9207 8.9207 8.9258 8.9258 k = 0.0851-0.0491 0.0695 ( 4953 PWs) bands (ev): -48.8010 -48.8010 -48.7944 -48.7944 -20.8662 -20.8662 -20.8315 -20.8315 -20.6897 -20.6897 -20.6872 -20.6872 -20.6542 -20.6542 -20.6516 -20.6516 -8.7406 -8.7406 1.4508 1.4508 1.7642 1.7642 1.8765 1.8765 4.2218 4.2218 8.6550 8.6550 8.9469 8.9469 8.9507 8.9507 k = 0.0957-0.0553 0.0782 ( 4945 PWs) bands (ev): -48.8010 -48.8010 -48.7945 -48.7945 -20.8660 -20.8660 -20.8318 -20.8318 -20.6898 -20.6898 -20.6867 -20.6867 -20.6548 -20.6548 -20.6514 -20.6514 -8.7361 -8.7361 1.4149 1.4149 1.7380 1.7380 1.8656 1.8656 4.3029 4.3029 8.6109 8.6109 8.9764 8.9764 8.9786 8.9786 k = 0.1064-0.0614 0.0869 ( 4933 PWs) bands (ev): -48.8009 -48.8009 -48.7945 -48.7945 -20.8658 -20.8658 -20.8321 -20.8321 -20.6899 -20.6899 -20.6859 -20.6859 -20.6555 -20.6555 -20.6513 -20.6513 -8.7311 -8.7311 1.3748 1.3748 1.7131 1.7131 1.8537 1.8537 4.3888 4.3888 8.5636 8.5636 9.0091 9.0091 9.0095 9.0095 k = 0.1170-0.0676 0.0955 ( 4929 PWs) bands (ev): -48.8009 -48.8009 -48.7945 -48.7945 -20.8655 -20.8655 -20.8324 -20.8324 -20.6901 -20.6901 -20.6852 -20.6852 -20.6562 -20.6562 -20.6512 -20.6512 -8.7256 -8.7256 1.3311 1.3311 1.6896 1.6896 1.8408 1.8408 4.4785 4.4785 8.5135 8.5135 9.0434 9.0434 9.0449 9.0449 k = 0.1277-0.0737 0.1042 ( 4929 PWs) bands (ev): -48.8008 -48.8008 -48.7946 -48.7946 -20.8653 -20.8653 -20.8328 -20.8328 -20.6902 -20.6902 -20.6845 -20.6845 -20.6570 -20.6570 -20.6511 -20.6511 -8.7197 -8.7197 1.2847 1.2847 1.6672 1.6672 1.8270 1.8270 4.5711 4.5711 8.4611 8.4611 9.0801 9.0801 9.0837 9.0837 k = 0.1383-0.0798 0.1129 ( 4929 PWs) bands (ev): -48.8008 -48.8008 -48.7946 -48.7946 -20.8651 -20.8651 -20.8332 -20.8332 -20.6904 -20.6904 -20.6838 -20.6838 -20.6579 -20.6579 -20.6510 -20.6510 -8.7134 -8.7134 1.2361 1.2361 1.6457 1.6457 1.8123 1.8123 4.6659 4.6659 8.4067 8.4067 9.1196 9.1196 9.1253 9.1253 k = 0.1489-0.0860 0.1216 ( 4933 PWs) bands (ev): -48.8007 -48.8007 -48.7947 -48.7947 -20.8648 -20.8648 -20.8336 -20.8336 -20.6906 -20.6906 -20.6831 -20.6831 -20.6587 -20.6587 -20.6509 -20.6509 -8.7067 -8.7067 1.1863 1.1863 1.6250 1.6250 1.7970 1.7970 4.7620 4.7620 8.3509 8.3509 9.1094 9.1094 9.1618 9.1618 k = 0.1596-0.0921 0.1303 ( 4925 PWs) bands (ev): -48.8006 -48.8006 -48.7948 -48.7948 -20.8646 -20.8646 -20.8340 -20.8340 -20.6908 -20.6908 -20.6822 -20.6822 -20.6596 -20.6596 -20.6507 -20.6507 -8.6997 -8.6997 1.1356 1.1356 1.6049 1.6049 1.7810 1.7810 4.8584 4.8584 8.2940 8.2940 8.9883 8.9883 9.2065 9.2065 k = 0.1702-0.0983 0.1390 ( 4917 PWs) bands (ev): -48.8006 -48.8006 -48.7948 -48.7948 -20.8643 -20.8643 -20.8345 -20.8345 -20.6910 -20.6910 -20.6813 -20.6813 -20.6605 -20.6605 -20.6505 -20.6505 -8.6924 -8.6924 1.0848 1.0848 1.5851 1.5851 1.7645 1.7645 4.9545 4.9545 8.2363 8.2363 8.8731 8.8731 9.2537 9.2537 k = 0.1809-0.1044 0.1477 ( 4929 PWs) bands (ev): -48.8005 -48.8005 -48.7949 -48.7949 -20.8641 -20.8641 -20.8351 -20.8351 -20.6913 -20.6913 -20.6804 -20.6804 -20.6616 -20.6616 -20.6504 -20.6504 -8.6848 -8.6848 1.0341 1.0341 1.5657 1.5657 1.7476 1.7476 5.0490 5.0490 8.1782 8.1782 8.7650 8.7650 9.3033 9.3033 k = 0.1915-0.1106 0.1564 ( 4925 PWs) bands (ev): -48.8004 -48.8004 -48.7950 -48.7950 -20.8638 -20.8638 -20.8356 -20.8356 -20.6915 -20.6915 -20.6795 -20.6795 -20.6625 -20.6625 -20.6502 -20.6502 -8.6769 -8.6769 0.9839 0.9839 1.5464 1.5464 1.7302 1.7302 5.1411 5.1411 8.1200 8.1200 8.6650 8.6650 9.3551 9.3551 k = 0.2021-0.1167 0.1650 ( 4933 PWs) bands (ev): -48.8003 -48.8003 -48.7950 -48.7950 -20.8636 -20.8636 -20.8361 -20.8361 -20.6918 -20.6918 -20.6786 -20.6786 -20.6635 -20.6635 -20.6501 -20.6501 -8.6688 -8.6688 0.9345 0.9345 1.5274 1.5274 1.7126 1.7126 5.2296 5.2296 8.0619 8.0619 8.5743 8.5743 9.4091 9.4091 k = 0.2128-0.1228 0.1737 ( 4925 PWs) bands (ev): -48.8003 -48.8003 -48.7951 -48.7951 -20.8633 -20.8633 -20.8367 -20.8367 -20.6920 -20.6920 -20.6775 -20.6775 -20.6645 -20.6645 -20.6499 -20.6499 -8.6605 -8.6605 0.8861 0.8861 1.5086 1.5086 1.6948 1.6948 5.3132 5.3132 8.0043 8.0043 8.4941 8.4941 9.4652 9.4652 k = 0.2234-0.1290 0.1824 ( 4925 PWs) bands (ev): -48.8002 -48.8002 -48.7952 -48.7952 -20.8631 -20.8631 -20.8373 -20.8373 -20.6922 -20.6922 -20.6765 -20.6765 -20.6656 -20.6656 -20.6497 -20.6497 -8.6521 -8.6521 0.8389 0.8389 1.4900 1.4900 1.6768 1.6768 5.3907 5.3907 7.9472 7.9472 8.4258 8.4258 9.5232 9.5232 k = 0.2340-0.1351 0.1911 ( 4937 PWs) bands (ev): -48.8001 -48.8001 -48.7953 -48.7953 -20.8629 -20.8629 -20.8379 -20.8379 -20.6926 -20.6926 -20.6756 -20.6756 -20.6666 -20.6666 -20.6496 -20.6496 -8.6435 -8.6435 0.7931 0.7931 1.4716 1.4716 1.6589 1.6589 5.4607 5.4607 7.8911 7.8911 8.3707 8.3707 9.5830 9.5830 k = 0.2447-0.1413 0.1998 ( 4953 PWs) bands (ev): -48.8001 -48.8001 -48.7953 -48.7953 -20.8627 -20.8627 -20.8386 -20.8386 -20.6928 -20.6928 -20.6745 -20.6745 -20.6677 -20.6677 -20.6494 -20.6494 -8.6349 -8.6349 0.7487 0.7487 1.4535 1.4535 1.6409 1.6409 5.5220 5.5220 7.8360 7.8360 8.3300 8.3300 9.6446 9.6446 k = 0.2553-0.1474 0.2085 ( 4953 PWs) bands (ev): -48.8000 -48.8000 -48.7954 -48.7954 -20.8625 -20.8625 -20.8393 -20.8393 -20.6931 -20.6931 -20.6734 -20.6734 -20.6687 -20.6687 -20.6493 -20.6493 -8.6263 -8.6263 0.7060 0.7060 1.4357 1.4357 1.6232 1.6232 5.5735 5.5735 7.7821 7.7821 8.3047 8.3047 9.7077 9.7077 k = 0.2660-0.1536 0.2172 ( 4945 PWs) bands (ev): -48.7999 -48.7999 -48.7955 -48.7955 -20.8622 -20.8622 -20.8399 -20.8399 -20.6933 -20.6933 -20.6723 -20.6723 -20.6697 -20.6697 -20.6491 -20.6491 -8.6176 -8.6176 0.6649 0.6649 1.4182 1.4182 1.6056 1.6056 5.6144 5.6144 7.7296 7.7296 8.2958 8.2958 9.7723 9.7723 k = 0.2766-0.1597 0.2258 ( 4957 PWs) bands (ev): -48.7998 -48.7998 -48.7956 -48.7956 -20.8620 -20.8620 -20.8406 -20.8406 -20.6936 -20.6936 -20.6713 -20.6713 -20.6707 -20.6707 -20.6489 -20.6489 -8.6090 -8.6090 0.6255 0.6255 1.4011 1.4011 1.5883 1.5883 5.6442 5.6442 7.6786 7.6786 8.3035 8.3035 9.8383 9.8383 k = 0.2872-0.1658 0.2345 ( 4941 PWs) bands (ev): -48.7997 -48.7997 -48.7956 -48.7956 -20.8617 -20.8617 -20.8413 -20.8413 -20.6937 -20.6937 -20.6717 -20.6717 -20.6702 -20.6702 -20.6488 -20.6488 -8.6005 -8.6005 0.5879 0.5879 1.3844 1.3844 1.5713 1.5713 5.6630 5.6630 7.6293 7.6293 8.3277 8.3277 9.9054 9.9054 k = 0.2979-0.1720 0.2432 ( 4917 PWs) bands (ev): -48.7996 -48.7996 -48.7957 -48.7957 -20.8615 -20.8615 -20.8418 -20.8418 -20.6939 -20.6939 -20.6725 -20.6725 -20.6692 -20.6692 -20.6484 -20.6484 -8.5921 -8.5921 0.5521 0.5521 1.3682 1.3682 1.5548 1.5548 5.6713 5.6713 7.5817 7.5817 8.3678 8.3678 9.9735 9.9735 k = 0.3085-0.1781 0.2519 ( 4925 PWs) bands (ev): -48.7995 -48.7995 -48.7958 -48.7958 -20.8613 -20.8613 -20.8424 -20.8424 -20.6942 -20.6942 -20.6734 -20.6734 -20.6682 -20.6682 -20.6483 -20.6483 -8.5838 -8.5838 0.5181 0.5181 1.3526 1.3526 1.5387 1.5387 5.6700 5.6700 7.5360 7.5360 8.4228 8.4228 10.0424 10.0424 k = 0.3191-0.1843 0.2606 ( 4917 PWs) bands (ev): -48.7995 -48.7995 -48.7958 -48.7958 -20.8611 -20.8611 -20.8431 -20.8431 -20.6943 -20.6943 -20.6742 -20.6742 -20.6671 -20.6671 -20.6481 -20.6481 -8.5757 -8.5757 0.4861 0.4861 1.3375 1.3375 1.5232 1.5232 5.6604 5.6604 7.4924 7.4924 8.4912 8.4912 10.1120 10.1120 k = 0.3298-0.1904 0.2693 ( 4913 PWs) bands (ev): -48.7994 -48.7994 -48.7959 -48.7959 -20.8609 -20.8609 -20.8437 -20.8437 -20.6946 -20.6946 -20.6750 -20.6750 -20.6661 -20.6661 -20.6480 -20.6480 -8.5679 -8.5679 0.4559 0.4559 1.3230 1.3230 1.5083 1.5083 5.6438 5.6438 7.4507 7.4507 8.5715 8.5715 10.1820 10.1820 k = 0.3404-0.1965 0.2780 ( 4913 PWs) bands (ev): -48.7993 -48.7993 -48.7960 -48.7960 -20.8608 -20.8608 -20.8443 -20.8443 -20.6948 -20.6948 -20.6758 -20.6758 -20.6652 -20.6652 -20.6478 -20.6478 -8.5604 -8.5604 0.4276 0.4276 1.3091 1.3091 1.4940 1.4940 5.6218 5.6218 7.4113 7.4113 8.6620 8.6620 10.2521 10.2521 k = 0.3511-0.2027 0.2866 ( 4921 PWs) bands (ev): -48.7993 -48.7993 -48.7960 -48.7960 -20.8606 -20.8606 -20.8450 -20.8450 -20.6950 -20.6950 -20.6766 -20.6766 -20.6642 -20.6642 -20.6477 -20.6477 -8.5531 -8.5531 0.4011 0.4011 1.2960 1.2960 1.4804 1.4804 5.5958 5.5958 7.3741 7.3741 8.7608 8.7608 10.3220 10.3220 k = 0.3617-0.2088 0.2953 ( 4929 PWs) bands (ev): -48.7992 -48.7992 -48.7961 -48.7961 -20.8605 -20.8605 -20.8456 -20.8456 -20.6953 -20.6953 -20.6773 -20.6773 -20.6634 -20.6634 -20.6476 -20.6476 -8.5462 -8.5462 0.3766 0.3766 1.2836 1.2836 1.4676 1.4676 5.5670 5.5670 7.3391 7.3391 8.8664 8.8664 10.3915 10.3915 k = 0.3723-0.2150 0.3040 ( 4925 PWs) bands (ev): -48.7991 -48.7991 -48.7962 -48.7962 -20.8604 -20.8604 -20.8461 -20.8461 -20.6954 -20.6954 -20.6780 -20.6780 -20.6625 -20.6625 -20.6475 -20.6475 -8.5396 -8.5396 0.3540 0.3540 1.2720 1.2720 1.4555 1.4555 5.5366 5.5366 7.3066 7.3066 8.9770 8.9770 10.4601 10.4601 k = 0.3830-0.2211 0.3127 ( 4928 PWs) bands (ev): -48.7991 -48.7991 -48.7962 -48.7962 -20.8603 -20.8603 -20.8466 -20.8466 -20.6956 -20.6956 -20.6786 -20.6786 -20.6618 -20.6618 -20.6473 -20.6473 -8.5335 -8.5335 0.3332 0.3332 1.2612 1.2612 1.4443 1.4443 5.5057 5.5057 7.2764 7.2764 9.0912 9.0912 10.5273 10.5273 k = 0.3936-0.2273 0.3214 ( 4936 PWs) bands (ev): -48.7990 -48.7990 -48.7963 -48.7963 -20.8602 -20.8602 -20.8471 -20.8471 -20.6958 -20.6958 -20.6792 -20.6792 -20.6611 -20.6611 -20.6473 -20.6473 -8.5278 -8.5278 0.3143 0.3143 1.2512 1.2512 1.4339 1.4339 5.4751 5.4751 7.2487 7.2487 9.2071 9.2071 10.5927 10.5927 k = 0.4043-0.2334 0.3301 ( 4936 PWs) bands (ev): -48.7990 -48.7990 -48.7963 -48.7963 -20.8601 -20.8601 -20.8476 -20.8476 -20.6960 -20.6960 -20.6797 -20.6797 -20.6604 -20.6604 -20.6472 -20.6472 -8.5225 -8.5225 0.2972 0.2972 1.2421 1.2421 1.4244 1.4244 5.4456 5.4456 7.2236 7.2236 9.3232 9.3232 10.6557 10.6557 k = 0.4149-0.2395 0.3388 ( 4920 PWs) bands (ev): -48.7989 -48.7989 -48.7963 -48.7963 -20.8600 -20.8600 -20.8480 -20.8480 -20.6961 -20.6961 -20.6801 -20.6801 -20.6597 -20.6597 -20.6470 -20.6470 -8.5178 -8.5178 0.2820 0.2820 1.2338 1.2338 1.4159 1.4159 5.4177 5.4177 7.2009 7.2009 9.4377 9.4377 10.7156 10.7156 k = 0.4255-0.2457 0.3474 ( 4912 PWs) bands (ev): -48.7989 -48.7989 -48.7964 -48.7964 -20.8599 -20.8599 -20.8483 -20.8483 -20.6962 -20.6962 -20.6804 -20.6804 -20.6591 -20.6591 -20.6469 -20.6469 -8.5135 -8.5135 0.2687 0.2687 1.2265 1.2265 1.4083 1.4083 5.3921 5.3921 7.1809 7.1809 9.5486 9.5486 10.7717 10.7717 k = 0.4362-0.2518 0.3561 ( 4928 PWs) bands (ev): -48.7989 -48.7989 -48.7964 -48.7964 -20.8599 -20.8599 -20.8487 -20.8487 -20.6963 -20.6963 -20.6809 -20.6809 -20.6587 -20.6587 -20.6469 -20.6469 -8.5098 -8.5098 0.2571 0.2571 1.2202 1.2202 1.4016 1.4016 5.3691 5.3691 7.1635 7.1635 9.6536 9.6536 10.8231 10.8231 k = 0.4468-0.2580 0.3648 ( 4928 PWs) bands (ev): -48.7988 -48.7988 -48.7964 -48.7964 -20.8598 -20.8598 -20.8490 -20.8490 -20.6964 -20.6964 -20.6812 -20.6812 -20.6583 -20.6583 -20.6468 -20.6468 -8.5066 -8.5066 0.2473 0.2473 1.2147 1.2147 1.3959 1.3959 5.3491 5.3491 7.1487 7.1487 9.7502 9.7502 10.8689 10.8689 k = 0.4574-0.2641 0.3735 ( 4936 PWs) bands (ev): -48.7988 -48.7988 -48.7965 -48.7965 -20.8598 -20.8598 -20.8492 -20.8492 -20.6965 -20.6965 -20.6814 -20.6814 -20.6580 -20.6580 -20.6468 -20.6468 -8.5039 -8.5039 0.2393 0.2393 1.2103 1.2103 1.3913 1.3913 5.3324 5.3324 7.1365 7.1365 9.8356 9.8356 10.9083 10.9083 k = 0.4681-0.2702 0.3822 ( 4928 PWs) bands (ev): -48.7988 -48.7988 -48.7965 -48.7965 -20.8597 -20.8597 -20.8494 -20.8494 -20.6965 -20.6965 -20.6816 -20.6816 -20.6577 -20.6577 -20.6467 -20.6467 -8.5019 -8.5019 0.2332 0.2332 1.2068 1.2068 1.3877 1.3877 5.3192 5.3192 7.1271 7.1271 9.9067 9.9067 10.9402 10.9402 k = 0.4787-0.2764 0.3909 ( 4928 PWs) bands (ev): -48.7988 -48.7988 -48.7965 -48.7965 -20.8597 -20.8597 -20.8495 -20.8495 -20.6966 -20.6966 -20.6818 -20.6818 -20.6575 -20.6575 -20.6467 -20.6467 -8.5004 -8.5004 0.2287 0.2287 1.2043 1.2043 1.3851 1.3851 5.3096 5.3096 7.1203 7.1203 9.9604 9.9604 10.9638 10.9638 k = 0.4894-0.2825 0.3996 ( 4920 PWs) bands (ev): -48.7988 -48.7988 -48.7965 -48.7965 -20.8597 -20.8597 -20.8496 -20.8496 -20.6966 -20.6966 -20.6818 -20.6818 -20.6573 -20.6573 -20.6467 -20.6467 -8.4995 -8.4995 0.2261 0.2261 1.2028 1.2028 1.3835 1.3835 5.3038 5.3038 7.1163 7.1163 9.9939 9.9939 10.9783 10.9783 k = 0.5000-0.2887 0.4082 ( 4880 PWs) bands (ev): -48.7987 -48.7987 -48.7965 -48.7965 -20.8597 -20.8597 -20.8494 -20.8494 -20.6966 -20.6966 -20.6816 -20.6816 -20.6573 -20.6573 -20.6464 -20.6464 -8.4992 -8.4992 0.2252 0.2252 1.2023 1.2023 1.3830 1.3830 5.3019 5.3019 7.1149 7.1149 10.0053 10.0053 10.9832 10.9832 k = 0.5000-0.2887 0.4082 ( 4880 PWs) bands (ev): -48.7987 -48.7987 -48.7965 -48.7965 -20.8597 -20.8597 -20.8494 -20.8494 -20.6966 -20.6966 -20.6816 -20.6816 -20.6573 -20.6573 -20.6464 -20.6464 -8.4992 -8.4992 0.2252 0.2252 1.2023 1.2023 1.3830 1.3830 5.3019 5.3019 7.1149 7.1149 10.0053 10.0053 10.9832 10.9832 k = 0.5000-0.2766 0.4168 ( 4918 PWs) bands (ev): -48.7988 -48.7988 -48.7965 -48.7965 -20.8596 -20.8596 -20.8496 -20.8496 -20.6966 -20.6966 -20.6819 -20.6819 -20.6572 -20.6572 -20.6467 -20.6467 -8.4992 -8.4992 0.2261 0.2261 1.2013 1.2013 1.3819 1.3819 5.3051 5.3051 7.1180 7.1180 10.0019 10.0019 10.9720 10.9720 k = 0.5000-0.2646 0.4253 ( 4922 PWs) bands (ev): -48.7988 -48.7988 -48.7965 -48.7965 -20.8596 -20.8596 -20.8497 -20.8497 -20.6965 -20.6965 -20.6819 -20.6819 -20.6573 -20.6573 -20.6467 -20.6467 -8.4992 -8.4992 0.2287 0.2287 1.1984 1.1984 1.3787 1.3787 5.3147 5.3147 7.1271 7.1271 9.9919 9.9919 10.9270 10.9270 k = 0.5000-0.2526 0.4338 ( 4922 PWs) bands (ev): -48.7988 -48.7988 -48.7965 -48.7965 -20.8596 -20.8596 -20.8497 -20.8497 -20.6964 -20.6964 -20.6819 -20.6819 -20.6573 -20.6573 -20.6469 -20.6469 -8.4992 -8.4992 0.2330 0.2330 1.1936 1.1936 1.3735 1.3735 5.3307 5.3307 7.1423 7.1423 9.9753 9.9753 10.8423 10.8423 k = 0.5000-0.2406 0.4423 ( 4926 PWs) bands (ev): -48.7987 -48.7987 -48.7965 -48.7965 -20.8595 -20.8595 -20.8497 -20.8497 -20.6963 -20.6963 -20.6820 -20.6820 -20.6573 -20.6573 -20.6470 -20.6470 -8.4991 -8.4991 0.2390 0.2390 1.1869 1.1869 1.3664 1.3664 5.3529 5.3529 7.1635 7.1635 9.9520 9.9520 10.7297 10.7297 k = 0.5000-0.2285 0.4508 ( 4926 PWs) bands (ev): -48.7987 -48.7987 -48.7966 -48.7966 -20.8593 -20.8593 -20.8498 -20.8498 -20.6961 -20.6961 -20.6820 -20.6820 -20.6573 -20.6573 -20.6472 -20.6472 -8.4991 -8.4991 0.2466 0.2466 1.1782 1.1782 1.3576 1.3576 5.3812 5.3812 7.1905 7.1905 9.9223 9.9223 10.5994 10.5994 k = 0.5000-0.2165 0.4593 ( 4922 PWs) bands (ev): -48.7987 -48.7987 -48.7966 -48.7966 -20.8592 -20.8592 -20.8499 -20.8499 -20.6959 -20.6959 -20.6821 -20.6821 -20.6573 -20.6573 -20.6475 -20.6475 -8.4991 -8.4991 0.2560 0.2560 1.1676 1.1676 1.3472 1.3472 5.4153 5.4153 7.2232 7.2232 9.8862 9.8862 10.4580 10.4580 k = 0.5000-0.2045 0.4678 ( 4924 PWs) bands (ev): -48.7987 -48.7987 -48.7966 -48.7966 -20.8589 -20.8589 -20.8500 -20.8500 -20.6956 -20.6956 -20.6822 -20.6822 -20.6572 -20.6572 -20.6478 -20.6478 -8.4990 -8.4990 0.2670 0.2670 1.1550 1.1550 1.3357 1.3357 5.4551 5.4551 7.2615 7.2615 9.8439 9.8439 10.3099 10.3099 k = 0.5000-0.1925 0.4763 ( 4920 PWs) bands (ev): -48.7986 -48.7986 -48.7966 -48.7966 -20.8587 -20.8587 -20.8501 -20.8501 -20.6952 -20.6952 -20.6823 -20.6823 -20.6572 -20.6572 -20.6482 -20.6482 -8.4990 -8.4990 0.2796 0.2796 1.1404 1.1404 1.3232 1.3232 5.5002 5.5002 7.3051 7.3051 9.7953 9.7953 10.1582 10.1582 k = 0.5000-0.1804 0.4848 ( 4924 PWs) bands (ev): -48.7986 -48.7986 -48.7967 -48.7967 -20.8585 -20.8585 -20.8502 -20.8502 -20.6949 -20.6949 -20.6825 -20.6825 -20.6571 -20.6571 -20.6485 -20.6485 -8.4989 -8.4989 0.2938 0.2938 1.1239 1.1239 1.3101 1.3101 5.5503 5.5503 7.3539 7.3539 9.7404 9.7404 10.0056 10.0056 k = 0.5000-0.1684 0.4933 ( 4936 PWs) bands (ev): -48.7986 -48.7986 -48.7967 -48.7967 -20.8583 -20.8583 -20.8504 -20.8504 -20.6946 -20.6946 -20.6827 -20.6827 -20.6571 -20.6571 -20.6490 -20.6490 -8.4989 -8.4989 0.3094 0.3094 1.1054 1.1054 1.2967 1.2967 5.6050 5.6050 7.4076 7.4076 9.6785 9.6785 9.8546 9.8546 k = 0.5000-0.1564 0.5018 ( 4932 PWs) bands (ev): -48.7985 -48.7985 -48.7968 -48.7968 -20.8580 -20.8580 -20.8505 -20.8505 -20.6942 -20.6942 -20.6829 -20.6829 -20.6571 -20.6571 -20.6494 -20.6494 -8.4988 -8.4988 0.3266 0.3266 1.0850 1.0850 1.2833 1.2833 5.6639 5.6639 7.4660 7.4660 9.6057 9.6057 9.7107 9.7107 k = 0.5000-0.1443 0.5103 ( 4926 PWs) bands (ev): -48.7985 -48.7985 -48.7968 -48.7968 -20.8577 -20.8577 -20.8507 -20.8507 -20.6937 -20.6937 -20.6830 -20.6830 -20.6570 -20.6570 -20.6498 -20.6498 -8.4988 -8.4988 0.3451 0.3451 1.0628 1.0628 1.2702 1.2702 5.7264 5.7264 7.5288 7.5288 9.5070 9.5070 9.5904 9.5904 k = 0.5000-0.1323 0.5188 ( 4936 PWs) bands (ev): -48.7984 -48.7984 -48.7969 -48.7969 -20.8574 -20.8574 -20.8509 -20.8509 -20.6933 -20.6933 -20.6833 -20.6833 -20.6569 -20.6569 -20.6503 -20.6503 -8.4987 -8.4987 0.3650 0.3650 1.0390 1.0390 1.2576 1.2576 5.7919 5.7919 7.5957 7.5957 9.3770 9.3770 9.5004 9.5004 k = 0.5000-0.1203 0.5273 ( 4944 PWs) bands (ev): -48.7984 -48.7984 -48.7970 -48.7970 -20.8572 -20.8572 -20.8511 -20.8511 -20.6929 -20.6929 -20.6835 -20.6835 -20.6569 -20.6569 -20.6507 -20.6507 -8.4987 -8.4987 0.3861 0.3861 1.0136 1.0136 1.2457 1.2457 5.8596 5.8596 7.6665 7.6665 9.2393 9.2393 9.4187 9.4187 k = 0.5000-0.1083 0.5358 ( 4952 PWs) bands (ev): -48.7983 -48.7983 -48.7970 -48.7970 -20.8569 -20.8569 -20.8512 -20.8512 -20.6924 -20.6924 -20.6838 -20.6838 -20.6568 -20.6568 -20.6512 -20.6512 -8.4986 -8.4986 0.4083 0.4083 0.9870 0.9870 1.2345 1.2345 5.9288 5.9288 7.7409 7.7409 9.1039 9.1039 9.3366 9.3366 k = 0.5000-0.0962 0.5443 ( 4944 PWs) bands (ev): -48.7982 -48.7982 -48.7971 -48.7971 -20.8566 -20.8566 -20.8514 -20.8514 -20.6919 -20.6919 -20.6840 -20.6840 -20.6567 -20.6567 -20.6516 -20.6516 -8.4986 -8.4986 0.4314 0.4314 0.9595 0.9595 1.2244 1.2244 5.9984 5.9984 7.8185 7.8185 8.9740 8.9740 9.2526 9.2526 k = 0.5000-0.0842 0.5528 ( 4954 PWs) bands (ev): -48.7982 -48.7982 -48.7972 -48.7972 -20.8563 -20.8563 -20.8517 -20.8517 -20.6914 -20.6914 -20.6844 -20.6844 -20.6566 -20.6566 -20.6522 -20.6522 -8.4985 -8.4985 0.4553 0.4553 0.9313 0.9313 1.2152 1.2152 6.0671 6.0671 7.8991 7.8991 8.8516 8.8516 9.1665 9.1665 k = 0.5000-0.0722 0.5613 ( 4946 PWs) bands (ev): -48.7981 -48.7981 -48.7972 -48.7972 -20.8559 -20.8559 -20.8519 -20.8519 -20.6909 -20.6909 -20.6847 -20.6847 -20.6564 -20.6564 -20.6526 -20.6526 -8.4985 -8.4985 0.4797 0.4797 0.9029 0.9029 1.2072 1.2072 6.1333 6.1333 7.9824 7.9824 8.7386 8.7386 9.0784 9.0784 k = 0.5000-0.0601 0.5698 ( 4946 PWs) bands (ev): -48.7980 -48.7980 -48.7973 -48.7973 -20.8556 -20.8556 -20.8521 -20.8521 -20.6904 -20.6904 -20.6850 -20.6850 -20.6562 -20.6562 -20.6530 -20.6530 -8.4984 -8.4984 0.5042 0.5042 0.8748 0.8748 1.2003 1.2003 6.1953 6.1953 8.0679 8.0679 8.6368 8.6368 8.9887 8.9887 k = 0.5000-0.0481 0.5784 ( 4942 PWs) bands (ev): -48.7980 -48.7980 -48.7974 -48.7974 -20.8553 -20.8553 -20.8523 -20.8523 -20.6898 -20.6898 -20.6854 -20.6854 -20.6560 -20.6560 -20.6535 -20.6535 -8.4984 -8.4984 0.5282 0.5282 0.8477 0.8477 1.1946 1.1946 6.2510 6.2510 8.1554 8.1554 8.5485 8.5485 8.8977 8.8977 k = 0.5000-0.0361 0.5869 ( 4948 PWs) bands (ev): -48.7979 -48.7979 -48.7974 -48.7974 -20.8550 -20.8550 -20.8526 -20.8526 -20.6894 -20.6894 -20.6858 -20.6858 -20.6558 -20.6558 -20.6538 -20.6538 -8.4984 -8.4984 0.5506 0.5506 0.8227 0.8227 1.1901 1.1901 6.2979 6.2979 8.2443 8.2443 8.4762 8.4762 8.8060 8.8060 k = 0.5000-0.0241 0.5954 ( 4948 PWs) bands (ev): -48.7978 -48.7978 -48.7975 -48.7975 -20.8548 -20.8548 -20.8528 -20.8528 -20.6889 -20.6889 -20.6862 -20.6862 -20.6555 -20.6555 -20.6542 -20.6542 -8.4984 -8.4984 0.5700 0.5700 0.8014 0.8014 1.1869 1.1869 6.3338 6.3338 8.3338 8.3338 8.4224 8.4224 8.7143 8.7143 k = 0.5000-0.0120 0.6039 ( 4940 PWs) bands (ev): -48.7977 -48.7977 -48.7976 -48.7976 -20.8546 -20.8546 -20.8529 -20.8529 -20.6886 -20.6886 -20.6864 -20.6864 -20.6552 -20.6552 -20.6545 -20.6545 -8.4983 -8.4983 0.5837 0.5837 0.7866 0.7866 1.1849 1.1849 6.3563 6.3563 8.3878 8.3878 8.4233 8.4233 8.6248 8.6248 k = 0.5000-0.0000 0.6124 ( 4916 PWs) bands (ev): -48.7976 -48.7976 -48.7976 -48.7976 -20.8544 -20.8544 -20.8529 -20.8529 -20.6883 -20.6883 -20.6864 -20.6864 -20.6549 -20.6549 -20.6547 -20.6547 -8.4983 -8.4983 0.5888 0.5888 0.7811 0.7811 1.1843 1.1843 6.3640 6.3640 8.3770 8.3770 8.4843 8.4843 8.5629 8.5629 k = 0.5000-0.0000 0.6124 ( 4916 PWs) bands (ev): -48.7976 -48.7976 -48.7976 -48.7976 -20.8544 -20.8544 -20.8529 -20.8529 -20.6883 -20.6883 -20.6864 -20.6864 -20.6549 -20.6549 -20.6547 -20.6547 -8.4983 -8.4983 0.5888 0.5888 0.7811 0.7811 1.1843 1.1843 6.3640 6.3640 8.3770 8.3770 8.4843 8.4843 8.5629 8.5629 k = 0.4926 0.0127 0.6124 ( 4941 PWs) bands (ev): -48.7977 -48.7977 -48.7976 -48.7976 -20.8545 -20.8545 -20.8529 -20.8529 -20.6885 -20.6885 -20.6865 -20.6865 -20.6552 -20.6552 -20.6547 -20.6547 -8.4984 -8.4984 0.5861 0.5861 0.7833 0.7833 1.1860 1.1860 6.3610 6.3610 8.3457 8.3457 8.4832 8.4832 8.6018 8.6018 k = 0.4853 0.0255 0.6124 ( 4943 PWs) bands (ev): -48.7978 -48.7978 -48.7976 -48.7976 -20.8546 -20.8546 -20.8529 -20.8529 -20.6887 -20.6887 -20.6863 -20.6863 -20.6553 -20.6553 -20.6545 -20.6545 -8.4986 -8.4986 0.5788 0.5788 0.7885 0.7885 1.1914 1.1914 6.3520 6.3520 8.2727 8.2727 8.5152 8.5152 8.6628 8.6628 k = 0.4779 0.0382 0.6124 ( 4948 PWs) bands (ev): -48.7978 -48.7978 -48.7975 -48.7975 -20.8547 -20.8547 -20.8528 -20.8528 -20.6889 -20.6889 -20.6861 -20.6861 -20.6556 -20.6556 -20.6543 -20.6543 -8.4989 -8.4989 0.5686 0.5686 0.7950 0.7950 1.2006 1.2006 6.3372 6.3372 8.1939 8.1939 8.5637 8.5637 8.7266 8.7266 k = 0.4706 0.0509 0.6124 ( 4946 PWs) bands (ev): -48.7979 -48.7979 -48.7975 -48.7975 -20.8548 -20.8548 -20.8526 -20.8526 -20.6891 -20.6891 -20.6858 -20.6858 -20.6557 -20.6557 -20.6542 -20.6542 -8.4993 -8.4993 0.5566 0.5566 0.8012 0.8012 1.2135 1.2135 6.3168 6.3168 8.1189 8.1189 8.6218 8.6218 8.7905 8.7905 k = 0.4632 0.0637 0.6124 ( 4950 PWs) bands (ev): -48.7979 -48.7979 -48.7974 -48.7974 -20.8549 -20.8549 -20.8525 -20.8525 -20.6893 -20.6893 -20.6856 -20.6856 -20.6559 -20.6559 -20.6541 -20.6541 -8.4997 -8.4997 0.5439 0.5439 0.8064 0.8064 1.2297 1.2297 6.2917 6.2917 8.0499 8.0499 8.6874 8.6874 8.8538 8.8538 k = 0.4559 0.0764 0.6124 ( 4945 PWs) bands (ev): -48.7979 -48.7979 -48.7974 -48.7974 -20.8550 -20.8550 -20.8524 -20.8524 -20.6895 -20.6895 -20.6853 -20.6853 -20.6561 -20.6561 -20.6539 -20.6539 -8.5002 -8.5002 0.5311 0.5311 0.8101 0.8101 1.2487 1.2487 6.2626 6.2626 7.9877 7.9877 8.7598 8.7598 8.9156 8.9156 k = 0.4485 0.0891 0.6124 ( 4945 PWs) bands (ev): -48.7980 -48.7980 -48.7974 -48.7974 -20.8552 -20.8552 -20.8522 -20.8522 -20.6898 -20.6898 -20.6850 -20.6850 -20.6563 -20.6563 -20.6538 -20.6538 -8.5007 -8.5007 0.5186 0.5186 0.8124 0.8124 1.2696 1.2696 6.2305 6.2305 7.9324 7.9324 8.8384 8.8384 8.9756 8.9756 k = 0.4412 0.1019 0.6124 ( 4947 PWs) bands (ev): -48.7980 -48.7980 -48.7973 -48.7973 -20.8553 -20.8553 -20.8521 -20.8521 -20.6900 -20.6900 -20.6848 -20.6848 -20.6564 -20.6564 -20.6537 -20.6537 -8.5012 -8.5012 0.5068 0.5068 0.8134 0.8134 1.2917 1.2917 6.1967 6.1967 7.8838 7.8838 8.9223 8.9223 9.0334 9.0334 k = 0.4338 0.1146 0.6124 ( 4945 PWs) bands (ev): -48.7980 -48.7980 -48.7973 -48.7973 -20.8553 -20.8553 -20.8520 -20.8520 -20.6901 -20.6901 -20.6845 -20.6845 -20.6565 -20.6565 -20.6537 -20.6537 -8.5017 -8.5017 0.4959 0.4959 0.8134 0.8134 1.3140 1.3140 6.1623 6.1623 7.8416 7.8416 9.0102 9.0102 9.0892 9.0892 k = 0.4265 0.1274 0.6124 ( 4941 PWs) bands (ev): -48.7980 -48.7980 -48.7973 -48.7973 -20.8554 -20.8554 -20.8519 -20.8519 -20.6903 -20.6903 -20.6843 -20.6843 -20.6566 -20.6566 -20.6536 -20.6536 -8.5022 -8.5022 0.4860 0.4860 0.8127 0.8127 1.3359 1.3359 6.1286 6.1286 7.8055 7.8055 9.0967 9.0967 9.1474 9.1474 k = 0.4191 0.1401 0.6124 ( 4941 PWs) bands (ev): -48.7981 -48.7981 -48.7972 -48.7972 -20.8554 -20.8554 -20.8518 -20.8518 -20.6904 -20.6904 -20.6841 -20.6841 -20.6567 -20.6567 -20.6535 -20.6535 -8.5026 -8.5026 0.4773 0.4773 0.8116 0.8116 1.3564 1.3564 6.0967 6.0967 7.7752 7.7752 9.1633 9.1633 9.2253 9.2253 k = 0.4118 0.1528 0.6124 ( 4943 PWs) bands (ev): -48.7981 -48.7981 -48.7972 -48.7972 -20.8555 -20.8555 -20.8518 -20.8518 -20.6906 -20.6906 -20.6840 -20.6840 -20.6568 -20.6568 -20.6535 -20.6535 -8.5030 -8.5030 0.4697 0.4697 0.8103 0.8103 1.3750 1.3750 6.0677 6.0677 7.7501 7.7501 9.2084 9.2084 9.3235 9.3235 k = 0.4044 0.1656 0.6124 ( 4946 PWs) bands (ev): -48.7981 -48.7981 -48.7972 -48.7972 -20.8556 -20.8556 -20.8517 -20.8517 -20.6907 -20.6907 -20.6838 -20.6838 -20.6569 -20.6569 -20.6535 -20.6535 -8.5033 -8.5033 0.4635 0.4635 0.8090 0.8090 1.3910 1.3910 6.0426 6.0426 7.7301 7.7301 9.2434 9.2434 9.4296 9.4296 k = 0.3971 0.1783 0.6124 ( 4946 PWs) bands (ev): -48.7981 -48.7981 -48.7972 -48.7972 -20.8556 -20.8556 -20.8517 -20.8517 -20.6907 -20.6907 -20.6837 -20.6837 -20.6569 -20.6569 -20.6535 -20.6535 -8.5036 -8.5036 0.4586 0.4586 0.8079 0.8079 1.4040 1.4040 6.0221 6.0221 7.7148 7.7148 9.2707 9.2707 9.5402 9.5402 k = 0.3897 0.1910 0.6124 ( 4941 PWs) bands (ev): -48.7981 -48.7981 -48.7972 -48.7972 -20.8556 -20.8556 -20.8516 -20.8516 -20.6908 -20.6908 -20.6836 -20.6836 -20.6569 -20.6569 -20.6534 -20.6534 -8.5038 -8.5038 0.4551 0.4551 0.8070 0.8070 1.4136 1.4136 6.0071 6.0071 7.7041 7.7041 9.2904 9.2904 9.6543 9.6543 k = 0.3824 0.2038 0.6124 ( 4937 PWs) bands (ev): -48.7981 -48.7981 -48.7972 -48.7972 -20.8556 -20.8556 -20.8516 -20.8516 -20.6908 -20.6908 -20.6836 -20.6836 -20.6569 -20.6569 -20.6534 -20.6534 -8.5039 -8.5039 0.4530 0.4530 0.8064 0.8064 1.4195 1.4195 5.9979 5.9979 7.6977 7.6977 9.3023 9.3023 9.7711 9.7711 k = 0.3750 0.2165 0.6124 ( 4930 PWs) bands (ev): -48.7981 -48.7981 -48.7972 -48.7972 -20.8556 -20.8556 -20.8516 -20.8516 -20.6908 -20.6908 -20.6836 -20.6836 -20.6569 -20.6569 -20.6534 -20.6534 -8.5040 -8.5040 0.4522 0.4522 0.8062 0.8062 1.4215 1.4215 5.9947 5.9947 7.6956 7.6956 9.3063 9.3063 9.8816 9.8816 k = 0.3750 0.2165 0.6124 ( 4930 PWs) bands (ev): -48.7981 -48.7981 -48.7972 -48.7972 -20.8556 -20.8556 -20.8516 -20.8516 -20.6908 -20.6908 -20.6836 -20.6836 -20.6569 -20.6569 -20.6534 -20.6534 -8.5040 -8.5040 0.4522 0.4522 0.8062 0.8062 1.4215 1.4215 5.9947 5.9947 7.6956 7.6956 9.3063 9.3063 9.8816 9.8816 k = 0.3673 0.2121 0.5999 ( 4936 PWs) bands (ev): -48.7981 -48.7981 -48.7973 -48.7973 -20.8551 -20.8551 -20.8518 -20.8518 -20.6901 -20.6901 -20.6837 -20.6837 -20.6569 -20.6569 -20.6542 -20.6542 -8.5053 -8.5053 0.4757 0.4757 0.7731 0.7731 1.4340 1.4340 6.0629 6.0629 7.7082 7.7082 9.2427 9.2427 9.8129 9.8129 k = 0.3597 0.2077 0.5874 ( 4940 PWs) bands (ev): -48.7980 -48.7980 -48.7973 -48.7973 -20.8547 -20.8547 -20.8520 -20.8520 -20.6894 -20.6894 -20.6839 -20.6839 -20.6569 -20.6569 -20.6550 -20.6550 -8.5069 -8.5069 0.4977 0.4977 0.7440 0.7440 1.4472 1.4472 6.1325 6.1325 7.7064 7.7064 9.1793 9.1793 9.7345 9.7345 k = 0.3520 0.2033 0.5749 ( 4950 PWs) bands (ev): -48.7979 -48.7979 -48.7975 -48.7975 -20.8543 -20.8543 -20.8522 -20.8522 -20.6888 -20.6888 -20.6840 -20.6840 -20.6569 -20.6569 -20.6558 -20.6558 -8.5087 -8.5087 0.5161 0.5161 0.7214 0.7214 1.4609 1.4609 6.2036 6.2036 7.6897 7.6897 9.1164 9.1164 9.6587 9.6587 k = 0.3444 0.1988 0.5624 ( 4942 PWs) bands (ev): -48.7978 -48.7978 -48.7975 -48.7975 -20.8538 -20.8538 -20.8523 -20.8523 -20.6880 -20.6880 -20.6842 -20.6842 -20.6569 -20.6569 -20.6565 -20.6565 -8.5108 -8.5108 0.5278 0.5278 0.7085 0.7085 1.4751 1.4751 6.2762 6.2762 7.6584 7.6584 9.0543 9.0543 9.5861 9.5861 k = 0.3367 0.1944 0.5499 ( 4934 PWs) bands (ev): -48.7977 -48.7977 -48.7976 -48.7976 -20.8536 -20.8536 -20.8522 -20.8522 -20.6872 -20.6872 -20.6842 -20.6842 -20.6576 -20.6576 -20.6566 -20.6566 -8.5132 -8.5132 0.5298 0.5298 0.7085 0.7085 1.4896 1.4896 6.3502 6.3502 7.6140 7.6140 8.9933 8.9933 9.5169 9.5169 k = 0.3291 0.1900 0.5374 ( 4940 PWs) bands (ev): -48.7977 -48.7977 -48.7976 -48.7976 -20.8537 -20.8537 -20.8519 -20.8519 -20.6865 -20.6865 -20.6842 -20.6842 -20.6585 -20.6585 -20.6566 -20.6566 -8.5159 -8.5159 0.5225 0.5225 0.7212 0.7212 1.5045 1.5045 6.4256 6.4256 7.5580 7.5580 8.9338 8.9338 9.4513 9.4513 k = 0.3214 0.1856 0.5249 ( 4948 PWs) bands (ev): -48.7978 -48.7978 -48.7975 -48.7975 -20.8539 -20.8539 -20.8514 -20.8514 -20.6861 -20.6861 -20.6840 -20.6840 -20.6595 -20.6595 -20.6565 -20.6565 -8.5189 -8.5189 0.5095 0.5095 0.7431 0.7431 1.5196 1.5196 6.5025 6.5025 7.4923 7.4923 8.8759 8.8759 9.3895 9.3895 k = 0.3138 0.1812 0.5124 ( 4948 PWs) bands (ev): -48.7979 -48.7979 -48.7974 -48.7974 -20.8542 -20.8542 -20.8508 -20.8508 -20.6858 -20.6858 -20.6835 -20.6835 -20.6605 -20.6605 -20.6564 -20.6564 -8.5223 -8.5223 0.4943 0.4943 0.7708 0.7708 1.5350 1.5350 6.5809 6.5809 7.4186 7.4186 8.8199 8.8199 9.3318 9.3318 k = 0.3061 0.1767 0.4999 ( 4944 PWs) bands (ev): -48.7980 -48.7980 -48.7973 -48.7973 -20.8545 -20.8545 -20.8502 -20.8502 -20.6858 -20.6858 -20.6827 -20.6827 -20.6614 -20.6614 -20.6563 -20.6563 -8.5260 -8.5260 0.4791 0.4791 0.8021 0.8021 1.5504 1.5504 6.6607 6.6607 7.3386 7.3386 8.7660 8.7660 9.2782 9.2782 k = 0.2985 0.1723 0.4874 ( 4944 PWs) bands (ev): -48.7981 -48.7981 -48.7972 -48.7972 -20.8549 -20.8549 -20.8495 -20.8495 -20.6859 -20.6859 -20.6819 -20.6819 -20.6624 -20.6624 -20.6562 -20.6562 -8.5300 -8.5300 0.4653 0.4653 0.8357 0.8357 1.5658 1.5658 6.7420 6.7420 7.2536 7.2536 8.7146 8.7146 9.2289 9.2289 k = 0.2908 0.1679 0.4749 ( 4934 PWs) bands (ev): -48.7982 -48.7982 -48.7971 -48.7971 -20.8552 -20.8552 -20.8489 -20.8489 -20.6860 -20.6860 -20.6809 -20.6809 -20.6634 -20.6634 -20.6561 -20.6561 -8.5344 -8.5344 0.4536 0.4536 0.8709 0.8709 1.5813 1.5813 6.8245 6.8245 7.1647 7.1647 8.6656 8.6656 9.1841 9.1841 k = 0.2832 0.1635 0.4624 ( 4934 PWs) bands (ev): -48.7983 -48.7983 -48.7970 -48.7970 -20.8556 -20.8556 -20.8482 -20.8482 -20.6861 -20.6861 -20.6799 -20.6799 -20.6644 -20.6644 -20.6560 -20.6560 -8.5392 -8.5392 0.4446 0.4446 0.9071 0.9071 1.5966 1.5966 6.9076 6.9076 7.0737 7.0737 8.6194 8.6194 9.1438 9.1438 k = 0.2755 0.1591 0.4499 ( 4920 PWs) bands (ev): -48.7984 -48.7984 -48.7969 -48.7969 -20.8559 -20.8559 -20.8474 -20.8474 -20.6863 -20.6863 -20.6789 -20.6789 -20.6654 -20.6654 -20.6558 -20.6558 -8.5443 -8.5443 0.4385 0.4385 0.9441 0.9441 1.6119 1.6119 6.9633 6.9633 7.0091 7.0091 8.5760 8.5760 9.1082 9.1082 k = 0.2679 0.1546 0.4374 ( 4924 PWs) bands (ev): -48.7985 -48.7985 -48.7968 -48.7968 -20.8563 -20.8563 -20.8468 -20.8468 -20.6864 -20.6864 -20.6779 -20.6779 -20.6664 -20.6664 -20.6557 -20.6557 -8.5497 -8.5497 0.4355 0.4355 0.9815 0.9815 1.6269 1.6269 6.8774 6.8774 7.0856 7.0856 8.5356 8.5356 9.0774 9.0774 k = 0.2602 0.1502 0.4249 ( 4924 PWs) bands (ev): -48.7987 -48.7987 -48.7967 -48.7967 -20.8567 -20.8567 -20.8461 -20.8461 -20.6866 -20.6866 -20.6768 -20.6768 -20.6674 -20.6674 -20.6556 -20.6556 -8.5555 -8.5555 0.4359 0.4359 1.0192 1.0192 1.6417 1.6417 6.7803 6.7803 7.1734 7.1734 8.4984 8.4984 9.0514 9.0514 k = 0.2526 0.1458 0.4124 ( 4926 PWs) bands (ev): -48.7988 -48.7988 -48.7965 -48.7965 -20.8571 -20.8571 -20.8454 -20.8454 -20.6867 -20.6867 -20.6758 -20.6758 -20.6684 -20.6684 -20.6555 -20.6555 -8.5616 -8.5616 0.4396 0.4396 1.0570 1.0570 1.6562 1.6562 6.6813 6.6813 7.2632 7.2632 8.4645 8.4645 9.0304 9.0304 k = 0.2449 0.1414 0.3999 ( 4926 PWs) bands (ev): -48.7989 -48.7989 -48.7964 -48.7964 -20.8575 -20.8575 -20.8447 -20.8447 -20.6869 -20.6869 -20.6747 -20.6747 -20.6694 -20.6694 -20.6554 -20.6554 -8.5680 -8.5680 0.4468 0.4468 1.0947 1.0947 1.6703 1.6703 6.5814 6.5814 7.3544 7.3544 8.4340 8.4340 9.0145 9.0145 k = 0.2372 0.1370 0.3874 ( 4928 PWs) bands (ev): -48.7990 -48.7990 -48.7963 -48.7963 -20.8580 -20.8580 -20.8440 -20.8440 -20.6870 -20.6870 -20.6736 -20.6736 -20.6705 -20.6705 -20.6553 -20.6553 -8.5747 -8.5747 0.4575 0.4575 1.1322 1.1322 1.6841 1.6841 6.4808 6.4808 7.4468 7.4468 8.4071 8.4071 9.0036 9.0036 k = 0.2296 0.1326 0.3749 ( 4932 PWs) bands (ev): -48.7991 -48.7991 -48.7962 -48.7962 -20.8584 -20.8584 -20.8434 -20.8434 -20.6872 -20.6872 -20.6727 -20.6727 -20.6714 -20.6714 -20.6552 -20.6552 -8.5817 -8.5817 0.4717 0.4717 1.1693 1.1693 1.6976 1.6976 6.3797 6.3797 7.5404 7.5404 8.3837 8.3837 8.9978 8.9978 k = 0.2219 0.1281 0.3624 ( 4932 PWs) bands (ev): -48.7992 -48.7992 -48.7961 -48.7961 -20.8588 -20.8588 -20.8427 -20.8427 -20.6873 -20.6873 -20.6724 -20.6724 -20.6716 -20.6716 -20.6550 -20.6550 -8.5889 -8.5889 0.4894 0.4894 1.2060 1.2060 1.7106 1.7106 6.2782 6.2782 7.6348 7.6348 8.3640 8.3640 8.9973 8.9973 k = 0.2143 0.1237 0.3499 ( 4924 PWs) bands (ev): -48.7993 -48.7993 -48.7960 -48.7960 -20.8592 -20.8592 -20.8420 -20.8420 -20.6874 -20.6874 -20.6733 -20.6733 -20.6705 -20.6705 -20.6549 -20.6549 -8.5964 -8.5964 0.5107 0.5107 1.2420 1.2420 1.7231 1.7231 6.1765 6.1765 7.7299 7.7299 8.3480 8.3480 9.0019 9.0019 k = 0.2066 0.1193 0.3374 ( 4918 PWs) bands (ev): -48.7995 -48.7995 -48.7959 -48.7959 -20.8596 -20.8596 -20.8412 -20.8412 -20.6875 -20.6875 -20.6743 -20.6743 -20.6694 -20.6694 -20.6547 -20.6547 -8.6040 -8.6040 0.5354 0.5354 1.2774 1.2774 1.7352 1.7352 6.0746 6.0746 7.8255 7.8255 8.3358 8.3358 9.0118 9.0118 k = 0.1990 0.1149 0.3249 ( 4910 PWs) bands (ev): -48.7995 -48.7995 -48.7958 -48.7958 -20.8600 -20.8600 -20.8405 -20.8405 -20.6876 -20.6876 -20.6752 -20.6752 -20.6683 -20.6683 -20.6545 -20.6545 -8.6119 -8.6119 0.5635 0.5635 1.3118 1.3118 1.7469 1.7469 5.9726 5.9726 7.9212 7.9212 8.3274 8.3274 9.0269 9.0269 k = 0.1913 0.1105 0.3124 ( 4914 PWs) bands (ev): -48.7997 -48.7997 -48.7957 -48.7957 -20.8604 -20.8604 -20.8399 -20.8399 -20.6877 -20.6877 -20.6761 -20.6761 -20.6673 -20.6673 -20.6544 -20.6544 -8.6198 -8.6198 0.5950 0.5950 1.3453 1.3453 1.7581 1.7581 5.8705 5.8705 8.0169 8.0169 8.3229 8.3229 9.0473 9.0473 k = 0.1837 0.1060 0.2999 ( 4910 PWs) bands (ev): -48.7998 -48.7998 -48.7955 -48.7955 -20.8608 -20.8608 -20.8392 -20.8392 -20.6878 -20.6878 -20.6770 -20.6770 -20.6663 -20.6663 -20.6543 -20.6543 -8.6279 -8.6279 0.6297 0.6297 1.3778 1.3778 1.7689 1.7689 5.7684 5.7684 8.1119 8.1119 8.3222 8.3222 9.0729 9.0729 k = 0.1760 0.1016 0.2874 ( 4924 PWs) bands (ev): -48.7999 -48.7999 -48.7955 -48.7955 -20.8613 -20.8613 -20.8386 -20.8386 -20.6880 -20.6880 -20.6780 -20.6780 -20.6653 -20.6653 -20.6541 -20.6541 -8.6360 -8.6360 0.6675 0.6675 1.4092 1.4092 1.7793 1.7793 5.6663 5.6663 8.2058 8.2058 8.3256 8.3256 9.1037 9.1037 k = 0.1684 0.0972 0.2749 ( 4916 PWs) bands (ev): -48.8000 -48.8000 -48.7954 -48.7954 -20.8617 -20.8617 -20.8379 -20.8379 -20.6881 -20.6881 -20.6789 -20.6789 -20.6641 -20.6641 -20.6539 -20.6539 -8.6442 -8.6442 0.7084 0.7084 1.4393 1.4393 1.7893 1.7893 5.5644 5.5644 8.2960 8.2960 8.3347 8.3347 9.1396 9.1396 k = 0.1607 0.0928 0.2624 ( 4916 PWs) bands (ev): -48.8001 -48.8001 -48.7953 -48.7953 -20.8621 -20.8621 -20.8373 -20.8373 -20.6882 -20.6882 -20.6797 -20.6797 -20.6632 -20.6632 -20.6538 -20.6538 -8.6523 -8.6523 0.7522 0.7522 1.4682 1.4682 1.7989 1.7989 5.4625 5.4625 8.3388 8.3388 8.3925 8.3925 9.1806 9.1806 k = 0.1531 0.0884 0.2499 ( 4916 PWs) bands (ev): -48.8002 -48.8002 -48.7952 -48.7952 -20.8625 -20.8625 -20.8367 -20.8367 -20.6883 -20.6883 -20.6805 -20.6805 -20.6622 -20.6622 -20.6536 -20.6536 -8.6604 -8.6604 0.7986 0.7986 1.4958 1.4958 1.8081 1.8081 5.3609 5.3609 8.3539 8.3539 8.4786 8.4786 9.2267 9.2267 k = 0.1454 0.0840 0.2375 ( 4908 PWs) bands (ev): -48.8002 -48.8002 -48.7951 -48.7951 -20.8629 -20.8629 -20.8361 -20.8361 -20.6884 -20.6884 -20.6813 -20.6813 -20.6612 -20.6612 -20.6534 -20.6534 -8.6684 -8.6684 0.8475 0.8475 1.5221 1.5221 1.8171 1.8171 5.2595 5.2595 8.3712 8.3712 8.5617 8.5617 9.2777 9.2788 k = 0.1378 0.0795 0.2250 ( 4912 PWs) bands (ev): -48.8003 -48.8003 -48.7950 -48.7950 -20.8632 -20.8632 -20.8356 -20.8356 -20.6884 -20.6884 -20.6820 -20.6820 -20.6604 -20.6604 -20.6533 -20.6533 -8.6763 -8.6763 0.8987 0.8987 1.5471 1.5471 1.8257 1.8257 5.1586 5.1586 8.3915 8.3915 8.6398 8.6398 9.2336 9.2336 k = 0.1301 0.0751 0.2125 ( 4908 PWs) bands (ev): -48.8004 -48.8004 -48.7949 -48.7949 -20.8635 -20.8635 -20.8350 -20.8350 -20.6885 -20.6885 -20.6827 -20.6827 -20.6595 -20.6595 -20.6532 -20.6532 -8.6840 -8.6840 0.9517 0.9517 1.5708 1.5708 1.8341 1.8341 5.0582 5.0582 8.4145 8.4145 8.7115 8.7115 9.1909 9.1909 k = 0.1224 0.0707 0.2000 ( 4906 PWs) bands (ev): -48.8005 -48.8005 -48.7949 -48.7949 -20.8639 -20.8639 -20.8345 -20.8345 -20.6885 -20.6885 -20.6834 -20.6834 -20.6587 -20.6587 -20.6530 -20.6530 -8.6916 -8.6916 1.0064 1.0064 1.5932 1.5932 1.8422 1.8422 4.9586 4.9586 8.4402 8.4402 8.7753 8.7753 9.1506 9.1506 k = 0.1148 0.0663 0.1875 ( 4906 PWs) bands (ev): -48.8006 -48.8006 -48.7948 -48.7948 -20.8642 -20.8642 -20.8340 -20.8340 -20.6886 -20.6886 -20.6841 -20.6841 -20.6579 -20.6579 -20.6529 -20.6529 -8.6988 -8.6988 1.0623 1.0623 1.6147 1.6147 1.8501 1.8501 4.8599 4.8599 8.4681 8.4681 8.8298 8.8298 9.1128 9.1128 k = 0.1071 0.0619 0.1750 ( 4916 PWs) bands (ev): -48.8007 -48.8007 -48.7947 -48.7947 -20.8645 -20.8645 -20.8336 -20.8336 -20.6886 -20.6886 -20.6847 -20.6847 -20.6572 -20.6572 -20.6528 -20.6528 -8.7058 -8.7058 1.1189 1.1189 1.6352 1.6352 1.8577 1.8577 4.7624 4.7624 8.4980 8.4980 8.8737 8.8737 9.0774 9.0774 k = 0.0995 0.0574 0.1625 ( 4928 PWs) bands (ev): -48.8007 -48.8007 -48.7946 -48.7946 -20.8648 -20.8648 -20.8333 -20.8333 -20.6887 -20.6887 -20.6853 -20.6853 -20.6565 -20.6565 -20.6528 -20.6528 -8.7125 -8.7125 1.1756 1.1756 1.6551 1.6551 1.8651 1.8651 4.6664 4.6664 8.5295 8.5295 8.9063 8.9063 9.0445 9.0445 k = 0.0918 0.0530 0.1500 ( 4932 PWs) bands (ev): -48.8008 -48.8008 -48.7946 -48.7946 -20.8651 -20.8651 -20.8329 -20.8329 -20.6888 -20.6888 -20.6858 -20.6858 -20.6559 -20.6559 -20.6526 -20.6526 -8.7189 -8.7189 1.2317 1.2317 1.6746 1.6746 1.8722 1.8722 4.5724 4.5724 8.5622 8.5622 8.9275 8.9275 9.0141 9.0141 k = 0.0842 0.0486 0.1375 ( 4932 PWs) bands (ev): -48.8009 -48.8009 -48.7945 -48.7945 -20.8654 -20.8654 -20.8325 -20.8325 -20.6888 -20.6888 -20.6863 -20.6863 -20.6552 -20.6552 -20.6525 -20.6525 -8.7248 -8.7248 1.2863 1.2863 1.6944 1.6944 1.8790 1.8790 4.4808 4.4808 8.5954 8.5954 8.9379 8.9379 8.9863 8.9863 k = 0.0765 0.0442 0.1250 ( 4936 PWs) bands (ev): -48.8009 -48.8009 -48.7945 -48.7945 -20.8657 -20.8657 -20.8321 -20.8321 -20.6889 -20.6889 -20.6868 -20.6868 -20.6546 -20.6546 -20.6524 -20.6524 -8.7304 -8.7304 1.3384 1.3384 1.7148 1.7148 1.8854 1.8854 4.3922 4.3922 8.6288 8.6288 8.9388 8.9388 8.9613 8.9613 k = 0.0689 0.0398 0.1125 ( 4939 PWs) bands (ev): -48.8010 -48.8010 -48.7945 -48.7945 -20.8659 -20.8659 -20.8318 -20.8318 -20.6890 -20.6890 -20.6873 -20.6873 -20.6541 -20.6541 -20.6523 -20.6523 -8.7355 -8.7355 1.3869 1.3869 1.7364 1.7364 1.8914 1.8914 4.3071 4.3071 8.6618 8.6618 8.9305 8.9305 8.9408 8.9408 k = 0.0612 0.0353 0.1000 ( 4955 PWs) bands (ev): -48.8010 -48.8010 -48.7944 -48.7944 -20.8661 -20.8661 -20.8316 -20.8316 -20.6890 -20.6890 -20.6877 -20.6877 -20.6537 -20.6537 -20.6523 -20.6523 -8.7401 -8.7401 1.4306 1.4306 1.7596 1.7596 1.8970 1.8970 4.2265 4.2265 8.6936 8.6936 8.9138 8.9138 8.9260 8.9260 k = 0.0536 0.0309 0.0875 ( 4963 PWs) bands (ev): -48.8011 -48.8011 -48.7944 -48.7944 -20.8663 -20.8663 -20.8314 -20.8314 -20.6890 -20.6890 -20.6880 -20.6880 -20.6534 -20.6534 -20.6522 -20.6522 -8.7443 -8.7443 1.4684 1.4684 1.7848 1.7848 1.9021 1.9021 4.1512 4.1512 8.7237 8.7237 8.8963 8.8963 8.9114 8.9114 k = 0.0459 0.0265 0.0750 ( 4959 PWs) bands (ev): -48.8011 -48.8011 -48.7943 -48.7943 -20.8664 -20.8664 -20.8312 -20.8312 -20.6890 -20.6890 -20.6883 -20.6883 -20.6530 -20.6530 -20.6522 -20.6522 -8.7479 -8.7479 1.4999 1.4999 1.8113 1.8113 1.9065 1.9065 4.0822 4.0822 8.7515 8.7515 8.8805 8.8805 8.8962 8.8962 k = 0.0383 0.0221 0.0625 ( 4959 PWs) bands (ev): -48.8012 -48.8012 -48.7943 -48.7943 -20.8665 -20.8665 -20.8311 -20.8311 -20.6890 -20.6890 -20.6885 -20.6885 -20.6527 -20.6527 -20.6521 -20.6521 -8.7510 -8.7510 1.5251 1.5251 1.8383 1.8383 1.9104 1.9104 4.0207 4.0207 8.7763 8.7763 8.8671 8.8671 8.8814 8.8814 k = 0.0306 0.0177 0.0500 ( 4959 PWs) bands (ev): -48.8012 -48.8012 -48.7943 -48.7943 -20.8666 -20.8666 -20.8309 -20.8309 -20.6890 -20.6890 -20.6887 -20.6887 -20.6525 -20.6525 -20.6521 -20.6521 -8.7536 -8.7536 1.5443 1.5443 1.8640 1.8640 1.9137 1.9137 3.9680 3.9680 8.7973 8.7973 8.8559 8.8559 8.8682 8.8682 k = 0.0230 0.0133 0.0375 ( 4945 PWs) bands (ev): -48.8012 -48.8012 -48.7942 -48.7942 -20.8666 -20.8666 -20.8308 -20.8308 -20.6890 -20.6890 -20.6888 -20.6888 -20.6523 -20.6523 -20.6520 -20.6520 -8.7556 -8.7556 1.5583 1.5583 1.8867 1.8867 1.9162 1.9162 3.9252 3.9252 8.8138 8.8138 8.8474 8.8474 8.8574 8.8574 k = 0.0153 0.0088 0.0250 ( 4949 PWs) bands (ev): -48.8012 -48.8012 -48.7942 -48.7942 -20.8667 -20.8667 -20.8307 -20.8307 -20.6890 -20.6890 -20.6889 -20.6889 -20.6521 -20.6521 -20.6520 -20.6520 -8.7571 -8.7571 1.5677 1.5677 1.9044 1.9044 1.9180 1.9180 3.8936 3.8936 8.8244 8.8244 8.8425 8.8425 8.8496 8.8496 k = 0.0077 0.0044 0.0125 ( 4957 PWs) bands (ev): -48.8013 -48.8013 -48.7942 -48.7942 -20.8667 -20.8667 -20.8307 -20.8307 -20.6890 -20.6890 -20.6890 -20.6890 -20.6521 -20.6521 -20.6521 -20.6521 -8.7579 -8.7579 1.5731 1.5731 1.9157 1.9157 1.9192 1.9192 3.8742 3.8742 8.8278 8.8278 8.8424 8.8424 8.8450 8.8450 k = 0.0000 0.0000 0.0000 ( 4957 PWs) bands (ev): -48.8013 -48.8013 -48.7942 -48.7942 -20.8667 -20.8667 -20.8307 -20.8307 -20.6890 -20.6890 -20.6890 -20.6890 -20.6521 -20.6521 -20.6521 -20.6521 -8.7582 -8.7582 1.5749 1.5749 1.9195 1.9195 1.9195 1.9195 3.8677 3.8677 8.8279 8.8279 8.8435 8.8435 8.8435 8.8435 k = 0.0000 0.0000 0.0000 ( 4957 PWs) bands (ev): -48.8013 -48.8013 -48.7942 -48.7942 -20.8667 -20.8667 -20.8307 -20.8307 -20.6890 -20.6890 -20.6890 -20.6890 -20.6521 -20.6521 -20.6521 -20.6521 -8.7582 -8.7582 1.5749 1.5749 1.9195 1.9195 1.9195 1.9195 3.8677 3.8677 8.8279 8.8279 8.8435 8.8435 8.8435 8.8435 k = 0.0125 0.0072 0.0051 ( 4957 PWs) bands (ev): -48.8013 -48.8013 -48.7942 -48.7942 -20.8667 -20.8667 -20.8307 -20.8307 -20.6890 -20.6890 -20.6890 -20.6890 -20.6521 -20.6521 -20.6521 -20.6521 -8.7579 -8.7579 1.5731 1.5731 1.9155 1.9155 1.9193 1.9193 3.8742 3.8742 8.8279 8.8279 8.8425 8.8425 8.8449 8.8449 k = 0.0250 0.0144 0.0102 ( 4951 PWs) bands (ev): -48.8012 -48.8012 -48.7942 -48.7942 -20.8667 -20.8667 -20.8307 -20.8307 -20.6889 -20.6889 -20.6889 -20.6889 -20.6521 -20.6521 -20.6521 -20.6521 -8.7571 -8.7571 1.5677 1.5677 1.9040 1.9040 1.9184 1.9184 3.8936 3.8936 8.8250 8.8250 8.8423 8.8423 8.8491 8.8491 k = 0.0375 0.0217 0.0153 ( 4948 PWs) bands (ev): -48.8012 -48.8012 -48.7942 -48.7942 -20.8666 -20.8666 -20.8308 -20.8308 -20.6889 -20.6889 -20.6889 -20.6889 -20.6522 -20.6522 -20.6521 -20.6521 -8.7556 -8.7556 1.5581 1.5581 1.8859 1.8859 1.9171 1.9171 3.9252 3.9252 8.8154 8.8154 8.8470 8.8470 8.8561 8.8561 k = 0.0500 0.0289 0.0204 ( 4954 PWs) bands (ev): -48.8012 -48.8012 -48.7943 -48.7943 -20.8666 -20.8666 -20.8309 -20.8309 -20.6889 -20.6889 -20.6888 -20.6888 -20.6523 -20.6523 -20.6523 -20.6523 -8.7536 -8.7536 1.5438 1.5438 1.8630 1.8630 1.9152 1.9152 3.9678 3.9678 8.8000 8.8000 8.8555 8.8555 8.8656 8.8656 k = 0.0625 0.0361 0.0255 ( 4954 PWs) bands (ev): -48.8012 -48.8012 -48.7943 -48.7943 -20.8665 -20.8665 -20.8310 -20.8310 -20.6889 -20.6889 -20.6887 -20.6887 -20.6524 -20.6524 -20.6523 -20.6523 -8.7510 -8.7510 1.5239 1.5239 1.8374 1.8374 1.9129 1.9129 4.0203 4.0203 8.7802 8.7802 8.8666 8.8666 8.8773 8.8773 k = 0.0750 0.0433 0.0306 ( 4954 PWs) bands (ev): -48.8011 -48.8011 -48.7943 -48.7943 -20.8664 -20.8664 -20.8312 -20.8312 -20.6887 -20.6887 -20.6885 -20.6885 -20.6526 -20.6526 -20.6525 -20.6525 -8.7479 -8.7479 1.4975 1.4975 1.8111 1.8111 1.9100 1.9100 4.0812 4.0812 8.7566 8.7566 8.8796 8.8796 8.8908 8.8908 k = 0.0875 0.0505 0.0357 ( 4954 PWs) bands (ev): -48.8011 -48.8011 -48.7944 -48.7944 -20.8662 -20.8662 -20.8314 -20.8314 -20.6886 -20.6886 -20.6884 -20.6884 -20.6529 -20.6529 -20.6527 -20.6527 -8.7443 -8.7443 1.4639 1.4639 1.7861 1.7861 1.9067 1.9067 4.1494 4.1494 8.7298 8.7298 8.8940 8.8940 8.9056 8.9056 k = 0.1000 0.0577 0.0408 ( 4960 PWs) bands (ev): -48.8010 -48.8010 -48.7944 -48.7944 -20.8661 -20.8661 -20.8316 -20.8316 -20.6885 -20.6885 -20.6883 -20.6883 -20.6531 -20.6531 -20.6529 -20.6529 -8.7401 -8.7401 1.4231 1.4231 1.7635 1.7635 1.9029 1.9029 4.2235 4.2235 8.7004 8.7004 8.9090 8.9090 8.9210 8.9210 k = 0.1125 0.0650 0.0459 ( 4948 PWs) bands (ev): -48.8010 -48.8010 -48.7945 -48.7945 -20.8659 -20.8659 -20.8319 -20.8319 -20.6882 -20.6882 -20.6880 -20.6880 -20.6534 -20.6534 -20.6532 -20.6532 -8.7355 -8.7355 1.3758 1.3758 1.7439 1.7439 1.8987 1.8987 4.3023 4.3023 8.6687 8.6687 8.9238 8.9238 8.9362 8.9362 k = 0.1250 0.0722 0.0510 ( 4939 PWs) bands (ev): -48.8009 -48.8009 -48.7945 -48.7945 -20.8657 -20.8657 -20.8321 -20.8321 -20.6880 -20.6880 -20.6878 -20.6878 -20.6537 -20.6537 -20.6534 -20.6534 -8.7304 -8.7304 1.3229 1.3229 1.7271 1.7271 1.8942 1.8942 4.3849 4.3849 8.6354 8.6354 8.9374 8.9374 8.9502 8.9502 k = 0.1375 0.0794 0.0561 ( 4921 PWs) bands (ev): -48.8008 -48.8008 -48.7945 -48.7945 -20.8654 -20.8654 -20.8324 -20.8324 -20.6877 -20.6877 -20.6875 -20.6875 -20.6540 -20.6540 -20.6536 -20.6536 -8.7249 -8.7249 1.2657 1.2657 1.7125 1.7125 1.8893 1.8893 4.4702 4.4702 8.6010 8.6010 8.9488 8.9488 8.9618 8.9618 k = 0.1500 0.0866 0.0612 ( 4924 PWs) bands (ev): -48.8008 -48.8008 -48.7946 -48.7946 -20.8651 -20.8651 -20.8328 -20.8328 -20.6874 -20.6874 -20.6872 -20.6872 -20.6545 -20.6545 -20.6540 -20.6540 -8.7190 -8.7190 1.2055 1.2055 1.6998 1.6998 1.8840 1.8840 4.5574 4.5574 8.5659 8.5659 8.9567 8.9567 8.9699 8.9699 k = 0.1625 0.0938 0.0663 ( 4921 PWs) bands (ev): -48.8007 -48.8007 -48.7947 -48.7947 -20.8648 -20.8648 -20.8332 -20.8332 -20.6872 -20.6872 -20.6869 -20.6869 -20.6549 -20.6549 -20.6543 -20.6543 -8.7127 -8.7127 1.1432 1.1432 1.6884 1.6884 1.8785 1.8785 4.6457 4.6457 8.5307 8.5307 8.9600 8.9600 8.9733 8.9733 k = 0.1750 0.1010 0.0714 ( 4912 PWs) bands (ev): -48.8006 -48.8006 -48.7947 -48.7947 -20.8645 -20.8645 -20.8336 -20.8336 -20.6869 -20.6869 -20.6865 -20.6865 -20.6553 -20.6553 -20.6547 -20.6547 -8.7061 -8.7061 1.0797 1.0797 1.6780 1.6780 1.8728 1.8728 4.7344 4.7344 8.4957 8.4957 8.9578 8.9578 8.9710 8.9710 k = 0.1875 0.1083 0.0765 ( 4912 PWs) bands (ev): -48.8006 -48.8006 -48.7948 -48.7948 -20.8641 -20.8641 -20.8340 -20.8340 -20.6866 -20.6866 -20.6861 -20.6861 -20.6559 -20.6559 -20.6551 -20.6551 -8.6993 -8.6993 1.0158 1.0158 1.6684 1.6684 1.8668 1.8668 4.8228 4.8228 8.4614 8.4614 8.9495 8.9495 8.9624 8.9624 k = 0.2000 0.1155 0.0816 ( 4906 PWs) bands (ev): -48.8005 -48.8005 -48.7949 -48.7949 -20.8637 -20.8637 -20.8345 -20.8345 -20.6862 -20.6862 -20.6857 -20.6857 -20.6564 -20.6564 -20.6555 -20.6555 -8.6921 -8.6921 0.9519 0.9519 1.6594 1.6594 1.8607 1.8607 4.9103 4.9103 8.4281 8.4281 8.9350 8.9350 8.9475 8.9475 k = 0.2125 0.1227 0.0868 ( 4912 PWs) bands (ev): -48.8004 -48.8004 -48.7949 -48.7949 -20.8634 -20.8634 -20.8350 -20.8350 -20.6859 -20.6859 -20.6852 -20.6852 -20.6570 -20.6570 -20.6560 -20.6560 -8.6848 -8.6848 0.8885 0.8885 1.6508 1.6508 1.8545 1.8545 4.9963 4.9963 8.3960 8.3960 8.9147 8.9147 8.9267 8.9267 k = 0.2250 0.1299 0.0919 ( 4927 PWs) bands (ev): -48.8003 -48.8003 -48.7951 -48.7951 -20.8631 -20.8631 -20.8355 -20.8355 -20.6856 -20.6856 -20.6849 -20.6849 -20.6576 -20.6576 -20.6565 -20.6565 -8.6773 -8.6773 0.8261 0.8261 1.6426 1.6426 1.8481 1.8481 5.0802 5.0802 8.3656 8.3656 8.8894 8.8894 8.9008 8.9008 k = 0.2375 0.1371 0.0970 ( 4927 PWs) bands (ev): -48.8002 -48.8002 -48.7951 -48.7951 -20.8627 -20.8627 -20.8361 -20.8361 -20.6852 -20.6852 -20.6844 -20.6844 -20.6582 -20.6582 -20.6570 -20.6570 -8.6696 -8.6696 0.7650 0.7650 1.6348 1.6348 1.8418 1.8418 5.1616 5.1616 8.3369 8.3369 8.8600 8.8600 8.8709 8.8709 k = 0.2500 0.1443 0.1021 ( 4912 PWs) bands (ev): -48.8001 -48.8001 -48.7952 -48.7952 -20.8622 -20.8622 -20.8366 -20.8366 -20.6848 -20.6848 -20.6839 -20.6839 -20.6587 -20.6587 -20.6574 -20.6574 -8.6619 -8.6619 0.7054 0.7054 1.6272 1.6272 1.8354 1.8354 5.2400 5.2400 8.3102 8.3102 8.8275 8.8275 8.8378 8.8378 k = 0.2625 0.1516 0.1072 ( 4915 PWs) bands (ev): -48.8000 -48.8000 -48.7953 -48.7953 -20.8617 -20.8617 -20.8372 -20.8372 -20.6843 -20.6843 -20.6834 -20.6834 -20.6594 -20.6594 -20.6580 -20.6580 -8.6542 -8.6542 0.6476 0.6476 1.6198 1.6198 1.8291 1.8291 5.3150 5.3150 8.2856 8.2856 8.7929 8.7929 8.8027 8.8027 k = 0.2750 0.1588 0.1123 ( 4924 PWs) bands (ev): -48.7999 -48.7999 -48.7954 -48.7954 -20.8613 -20.8613 -20.8378 -20.8378 -20.6839 -20.6839 -20.6829 -20.6829 -20.6602 -20.6602 -20.6586 -20.6586 -8.6465 -8.6465 0.5918 0.5918 1.6128 1.6128 1.8229 1.8229 5.3862 5.3862 8.2631 8.2631 8.7571 8.7571 8.7664 8.7664 k = 0.2875 0.1660 0.1174 ( 4924 PWs) bands (ev): -48.7998 -48.7998 -48.7955 -48.7955 -20.8608 -20.8608 -20.8385 -20.8385 -20.6835 -20.6835 -20.6824 -20.6824 -20.6608 -20.6608 -20.6592 -20.6592 -8.6389 -8.6389 0.5381 0.5381 1.6060 1.6060 1.8167 1.8167 5.4532 5.4532 8.2427 8.2427 8.7208 8.7208 8.7297 8.7297 k = 0.3000 0.1732 0.1225 ( 4921 PWs) bands (ev): -48.7997 -48.7997 -48.7956 -48.7956 -20.8603 -20.8603 -20.8391 -20.8391 -20.6830 -20.6830 -20.6818 -20.6818 -20.6615 -20.6615 -20.6598 -20.6598 -8.6314 -8.6314 0.4868 0.4868 1.5995 1.5995 1.8107 1.8107 5.5159 5.5159 8.2244 8.2244 8.6847 8.6847 8.6932 8.6932 k = 0.3125 0.1804 0.1276 ( 4927 PWs) bands (ev): -48.7996 -48.7996 -48.7958 -48.7958 -20.8598 -20.8598 -20.8397 -20.8397 -20.6825 -20.6825 -20.6813 -20.6813 -20.6622 -20.6622 -20.6604 -20.6604 -8.6240 -8.6240 0.4380 0.4380 1.5932 1.5932 1.8049 1.8049 5.5740 5.5740 8.2082 8.2082 8.6493 8.6493 8.6573 8.6573 k = 0.3250 0.1876 0.1327 ( 4934 PWs) bands (ev): -48.7995 -48.7995 -48.7959 -48.7959 -20.8592 -20.8592 -20.8405 -20.8405 -20.6820 -20.6820 -20.6806 -20.6806 -20.6630 -20.6630 -20.6611 -20.6611 -8.6169 -8.6169 0.3918 0.3918 1.5873 1.5873 1.7993 1.7994 5.6275 5.6275 8.1938 8.1938 8.6149 8.6149 8.6226 8.6226 k = 0.3375 0.1949 0.1378 ( 4934 PWs) bands (ev): -48.7994 -48.7994 -48.7960 -48.7960 -20.8586 -20.8586 -20.8411 -20.8411 -20.6815 -20.6815 -20.6800 -20.6800 -20.6637 -20.6637 -20.6618 -20.6618 -8.6100 -8.6100 0.3483 0.3483 1.5816 1.5816 1.7940 1.7940 5.6763 5.6763 8.1813 8.1813 8.5819 8.5819 8.5894 8.5894 k = 0.3500 0.2021 0.1429 ( 4946 PWs) bands (ev): -48.7993 -48.7993 -48.7961 -48.7961 -20.8582 -20.8582 -20.8418 -20.8418 -20.6811 -20.6811 -20.6794 -20.6794 -20.6644 -20.6644 -20.6624 -20.6624 -8.6035 -8.6035 0.3076 0.3076 1.5763 1.5763 1.7890 1.7890 5.7204 5.7204 8.1703 8.1703 8.5507 8.5507 8.5578 8.5578 k = 0.3625 0.2093 0.1480 ( 4934 PWs) bands (ev): -48.7991 -48.7991 -48.7962 -48.7962 -20.8576 -20.8576 -20.8424 -20.8424 -20.6806 -20.6806 -20.6787 -20.6787 -20.6651 -20.6651 -20.6630 -20.6630 -8.5973 -8.5973 0.2698 0.2698 1.5714 1.5714 1.7842 1.7842 5.7599 5.7599 8.1609 8.1609 8.5213 8.5213 8.5282 8.5282 k = 0.3750 0.2165 0.1531 ( 4940 PWs) bands (ev): -48.7990 -48.7990 -48.7964 -48.7964 -20.8570 -20.8570 -20.8431 -20.8431 -20.6800 -20.6800 -20.6781 -20.6781 -20.6659 -20.6659 -20.6637 -20.6637 -8.5914 -8.5914 0.2351 0.2351 1.5668 1.5668 1.7798 1.7798 5.7950 5.7950 8.1527 8.1527 8.4941 8.4941 8.5008 8.5008 k = 0.3875 0.2237 0.1582 ( 4946 PWs) bands (ev): -48.7989 -48.7989 -48.7965 -48.7965 -20.8564 -20.8564 -20.8439 -20.8439 -20.6794 -20.6794 -20.6774 -20.6774 -20.6667 -20.6667 -20.6644 -20.6644 -8.5860 -8.5860 0.2034 0.2034 1.5626 1.5626 1.7757 1.7757 5.8258 5.8258 8.1457 8.1457 8.4690 8.4690 8.4756 8.4756 k = 0.4000 0.2309 0.1633 ( 4931 PWs) bands (ev): -48.7987 -48.7987 -48.7966 -48.7966 -20.8557 -20.8557 -20.8446 -20.8446 -20.6788 -20.6788 -20.6767 -20.6767 -20.6673 -20.6673 -20.6651 -20.6651 -8.5811 -8.5811 0.1749 0.1749 1.5588 1.5588 1.7720 1.7720 5.8526 5.8526 8.1397 8.1397 8.4464 8.4464 8.4528 8.4528 k = 0.4125 0.2382 0.1684 ( 4922 PWs) bands (ev): -48.7986 -48.7986 -48.7967 -48.7967 -20.8550 -20.8550 -20.8452 -20.8452 -20.6782 -20.6782 -20.6760 -20.6760 -20.6680 -20.6680 -20.6658 -20.6658 -8.5766 -8.5766 0.1496 0.1496 1.5554 1.5554 1.7687 1.7687 5.8755 5.8755 8.1346 8.1346 8.4262 8.4262 8.4325 8.4325 k = 0.4250 0.2454 0.1735 ( 4925 PWs) bands (ev): -48.7985 -48.7985 -48.7969 -48.7969 -20.8544 -20.8544 -20.8459 -20.8459 -20.6775 -20.6775 -20.6753 -20.6753 -20.6688 -20.6688 -20.6665 -20.6665 -8.5727 -8.5727 0.1276 0.1276 1.5525 1.5525 1.7658 1.7658 5.8948 5.8948 8.1303 8.1303 8.4086 8.4086 8.4147 8.4147 k = 0.4375 0.2526 0.1786 ( 4919 PWs) bands (ev): -48.7983 -48.7983 -48.7970 -48.7970 -20.8537 -20.8537 -20.8467 -20.8467 -20.6768 -20.6768 -20.6746 -20.6746 -20.6695 -20.6695 -20.6672 -20.6672 -8.5694 -8.5694 0.1089 0.1089 1.5499 1.5499 1.7633 1.7633 5.9107 5.9107 8.1267 8.1267 8.3936 8.3936 8.3996 8.3996 k = 0.4500 0.2598 0.1837 ( 4931 PWs) bands (ev): -48.7982 -48.7982 -48.7971 -48.7971 -20.8531 -20.8531 -20.8474 -20.8474 -20.6763 -20.6763 -20.6739 -20.6739 -20.6702 -20.6702 -20.6679 -20.6679 -8.5666 -8.5666 0.0935 0.0935 1.5479 1.5479 1.7612 1.7612 5.9235 5.9235 8.1239 8.1239 8.3812 8.3812 8.3872 8.3872 k = 0.4625 0.2670 0.1888 ( 4931 PWs) bands (ev): -48.7981 -48.7981 -48.7973 -48.7973 -20.8524 -20.8524 -20.8481 -20.8481 -20.6757 -20.6757 -20.6732 -20.6732 -20.6709 -20.6709 -20.6686 -20.6686 -8.5644 -8.5644 0.0815 0.0815 1.5462 1.5462 1.7596 1.7596 5.9332 5.9332 8.1217 8.1217 8.3715 8.3715 8.3775 8.3775 k = 0.4750 0.2742 0.1939 ( 4925 PWs) bands (ev): -48.7979 -48.7979 -48.7974 -48.7974 -20.8517 -20.8517 -20.8488 -20.8488 -20.6750 -20.6750 -20.6725 -20.6725 -20.6715 -20.6715 -20.6693 -20.6693 -8.5628 -8.5628 0.0730 0.0730 1.5451 1.5451 1.7585 1.7585 5.9400 5.9400 8.1202 8.1202 8.3646 8.3646 8.3705 8.3705 k = 0.4875 0.2815 0.1990 ( 4928 PWs) bands (ev): -48.7978 -48.7978 -48.7975 -48.7975 -20.8510 -20.8510 -20.8495 -20.8495 -20.6746 -20.6746 -20.6720 -20.6720 -20.6719 -20.6719 -20.6700 -20.6700 -8.5619 -8.5619 0.0678 0.0678 1.5444 1.5444 1.7578 1.7578 5.9440 5.9440 8.1193 8.1193 8.3605 8.3605 8.3663 8.3663 k = 0.5000 0.2887 0.2041 ( 4940 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8505 -20.8505 -20.8501 -20.8501 -20.6744 -20.6744 -20.6723 -20.6723 -20.6716 -20.6716 -20.6704 -20.6704 -8.5616 -8.5616 0.0661 0.0661 1.5441 1.5441 1.7575 1.7575 5.9454 5.9454 8.1190 8.1190 8.3591 8.3591 8.3650 8.3650 k = 0.5000 0.2887 0.2041 ( 4940 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8505 -20.8505 -20.8501 -20.8501 -20.6744 -20.6744 -20.6723 -20.6723 -20.6716 -20.6716 -20.6704 -20.6704 -8.5616 -8.5616 0.0661 0.0661 1.5441 1.5441 1.7575 1.7575 5.9454 5.9454 8.1190 8.1190 8.3591 8.3591 8.3650 8.3650 k = 0.5043 0.2762 0.2112 ( 4929 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8505 -20.8505 -20.8500 -20.8500 -20.6745 -20.6745 -20.6725 -20.6725 -20.6713 -20.6713 -20.6701 -20.6701 -8.5614 -8.5614 0.0669 0.0669 1.5426 1.5426 1.7558 1.7558 5.9500 5.9500 8.0932 8.0932 8.3643 8.3643 8.3851 8.3851 k = 0.5086 0.2638 0.2182 ( 4925 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8505 -20.8505 -20.8500 -20.8500 -20.6750 -20.6750 -20.6731 -20.6731 -20.6708 -20.6708 -20.6695 -20.6695 -8.5610 -8.5610 0.0695 0.0695 1.5378 1.5378 1.7508 1.7508 5.9637 5.9637 8.0333 8.0333 8.3725 8.3725 8.4357 8.4357 k = 0.5129 0.2513 0.2252 ( 4927 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8506 -20.8506 -20.8501 -20.8501 -20.6757 -20.6757 -20.6737 -20.6737 -20.6702 -20.6702 -20.6688 -20.6688 -8.5604 -8.5604 0.0737 0.0737 1.5297 1.5297 1.7427 1.7427 5.9864 5.9864 7.9591 7.9591 8.3858 8.3858 8.4947 8.4947 k = 0.5172 0.2389 0.2323 ( 4931 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8507 -20.8507 -20.8501 -20.8501 -20.6764 -20.6764 -20.6744 -20.6744 -20.6695 -20.6695 -20.6682 -20.6682 -8.5594 -8.5594 0.0796 0.0796 1.5181 1.5181 1.7320 1.7320 6.0176 6.0176 7.8788 7.8788 8.4042 8.4042 8.5540 8.5540 k = 0.5216 0.2265 0.2393 ( 4927 PWs) bands (ev): -48.7977 -48.7977 -48.7976 -48.7976 -20.8507 -20.8507 -20.8502 -20.8502 -20.6770 -20.6770 -20.6751 -20.6751 -20.6687 -20.6687 -20.6674 -20.6674 -8.5582 -8.5582 0.0872 0.0872 1.5027 1.5027 1.7193 1.7193 6.0569 6.0569 7.7957 7.7957 8.4278 8.4278 8.6100 8.6100 k = 0.5259 0.2140 0.2464 ( 4931 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8509 -20.8509 -20.8502 -20.8502 -20.6777 -20.6777 -20.6758 -20.6758 -20.6680 -20.6680 -20.6667 -20.6667 -8.5568 -8.5568 0.0963 0.0963 1.4833 1.4833 1.7052 1.7052 6.1037 6.1037 7.7116 7.7116 8.4565 8.4565 8.6612 8.6612 k = 0.5302 0.2016 0.2534 ( 4933 PWs) bands (ev): -48.7977 -48.7977 -48.7976 -48.7976 -20.8510 -20.8510 -20.8503 -20.8503 -20.6784 -20.6784 -20.6765 -20.6765 -20.6672 -20.6672 -20.6660 -20.6660 -8.5551 -8.5551 0.1072 0.1072 1.4598 1.4598 1.6903 1.6903 6.1573 6.1573 7.6277 7.6277 8.4901 8.4901 8.7066 8.7066 k = 0.5345 0.1891 0.2604 ( 4936 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8511 -20.8511 -20.8504 -20.8504 -20.6791 -20.6791 -20.6771 -20.6771 -20.6665 -20.6665 -20.6653 -20.6653 -8.5532 -8.5532 0.1195 0.1195 1.4322 1.4322 1.6751 1.6751 6.2166 6.2166 7.5452 7.5452 8.5285 8.5285 8.7458 8.7458 k = 0.5388 0.1767 0.2675 ( 4938 PWs) bands (ev): -48.7977 -48.7977 -48.7976 -48.7976 -20.8513 -20.8513 -20.8505 -20.8505 -20.6798 -20.6798 -20.6778 -20.6778 -20.6658 -20.6658 -20.6646 -20.6646 -8.5511 -8.5511 0.1335 0.1335 1.4008 1.4008 1.6600 1.6600 6.2805 6.2805 7.4652 7.4652 8.5716 8.5716 8.7786 8.7786 k = 0.5431 0.1642 0.2745 ( 4938 PWs) bands (ev): -48.7977 -48.7977 -48.7976 -48.7976 -20.8514 -20.8514 -20.8506 -20.8506 -20.6805 -20.6805 -20.6784 -20.6784 -20.6650 -20.6650 -20.6639 -20.6639 -8.5489 -8.5489 0.1489 0.1489 1.3658 1.3658 1.6451 1.6451 6.3472 6.3472 7.3890 7.3890 8.6191 8.6191 8.8051 8.8051 k = 0.5474 0.1518 0.2816 ( 4938 PWs) bands (ev): -48.7977 -48.7977 -48.7976 -48.7976 -20.8516 -20.8516 -20.8507 -20.8507 -20.6811 -20.6811 -20.6790 -20.6790 -20.6643 -20.6643 -20.6633 -20.6633 -8.5464 -8.5464 0.1658 0.1658 1.3278 1.3278 1.6305 1.6305 6.4147 6.4147 7.3185 7.3185 8.6708 8.6708 8.8256 8.8256 k = 0.5517 0.1394 0.2886 ( 4942 PWs) bands (ev): -48.7977 -48.7977 -48.7976 -48.7976 -20.8518 -20.8518 -20.8508 -20.8508 -20.6818 -20.6818 -20.6796 -20.6796 -20.6636 -20.6636 -20.6626 -20.6626 -8.5438 -8.5438 0.1840 0.1840 1.2872 1.2872 1.6161 1.6161 6.4795 6.4795 7.2566 7.2566 8.7262 8.7262 8.8408 8.8408 k = 0.5560 0.1269 0.2956 ( 4940 PWs) bands (ev): -48.7977 -48.7977 -48.7976 -48.7976 -20.8519 -20.8519 -20.8509 -20.8509 -20.6824 -20.6824 -20.6801 -20.6801 -20.6629 -20.6629 -20.6619 -20.6619 -8.5411 -8.5411 0.2036 0.2036 1.2447 1.2447 1.6021 1.6021 6.5366 6.5366 7.2077 7.2077 8.7842 8.7842 8.8525 8.8525 k = 0.5603 0.1145 0.3027 ( 4938 PWs) bands (ev): -48.7977 -48.7977 -48.7976 -48.7976 -20.8521 -20.8521 -20.8510 -20.8510 -20.6831 -20.6831 -20.6806 -20.6806 -20.6622 -20.6622 -20.6613 -20.6613 -8.5383 -8.5383 0.2243 0.2243 1.2009 1.2009 1.5883 1.5883 6.5790 6.5790 7.1782 7.1782 8.8352 8.8352 8.8707 8.8707 k = 0.5647 0.1020 0.3097 ( 4932 PWs) bands (ev): -48.7977 -48.7977 -48.7976 -48.7976 -20.8523 -20.8523 -20.8511 -20.8511 -20.6837 -20.6837 -20.6810 -20.6810 -20.6615 -20.6615 -20.6607 -20.6607 -8.5355 -8.5355 0.2462 0.2462 1.1561 1.1561 1.5747 1.5747 6.5996 6.5996 7.1744 7.1744 8.8510 8.8510 8.9244 8.9244 k = 0.5690 0.0896 0.3167 ( 4934 PWs) bands (ev): -48.7977 -48.7977 -48.7976 -48.7976 -20.8525 -20.8525 -20.8512 -20.8512 -20.6843 -20.6843 -20.6815 -20.6815 -20.6609 -20.6609 -20.6601 -20.6601 -8.5326 -8.5326 0.2691 0.2691 1.1111 1.1111 1.5613 1.5613 6.5951 6.5951 7.1985 7.1985 8.8542 8.8542 8.9921 8.9921 k = 0.5733 0.0771 0.3238 ( 4942 PWs) bands (ev): -48.7978 -48.7978 -48.7976 -48.7976 -20.8527 -20.8527 -20.8514 -20.8514 -20.6849 -20.6849 -20.6819 -20.6819 -20.6604 -20.6604 -20.6595 -20.6595 -8.5296 -8.5296 0.2929 0.2929 1.0662 1.0662 1.5482 1.5482 6.5694 6.5694 7.2455 7.2455 8.8557 8.8557 9.0638 9.0638 k = 0.5776 0.0647 0.3308 ( 4937 PWs) bands (ev): -48.7978 -48.7978 -48.7975 -48.7975 -20.8529 -20.8529 -20.8515 -20.8515 -20.6855 -20.6855 -20.6822 -20.6822 -20.6598 -20.6598 -20.6590 -20.6590 -8.5267 -8.5267 0.3172 0.3172 1.0220 1.0220 1.5352 1.5352 6.5295 6.5295 7.3070 7.3070 8.8582 8.8582 9.1378 9.1378 k = 0.5819 0.0523 0.3379 ( 4941 PWs) bands (ev): -48.7978 -48.7978 -48.7975 -48.7975 -20.8532 -20.8532 -20.8516 -20.8516 -20.6860 -20.6860 -20.6826 -20.6826 -20.6593 -20.6593 -20.6584 -20.6584 -8.5239 -8.5239 0.3419 0.3419 0.9790 0.9790 1.5226 1.5226 6.4814 6.4814 7.3753 7.3753 8.8639 8.8639 9.2136 9.2136 k = 0.5862 0.0398 0.3449 ( 4937 PWs) bands (ev): -48.7978 -48.7978 -48.7975 -48.7975 -20.8534 -20.8534 -20.8517 -20.8517 -20.6866 -20.6866 -20.6828 -20.6828 -20.6588 -20.6588 -20.6578 -20.6578 -8.5211 -8.5211 0.3666 0.3666 0.9377 0.9377 1.5103 1.5103 6.4293 6.4293 7.4446 7.4446 8.8749 8.8749 9.2904 9.2904 k = 0.5905 0.0274 0.3519 ( 4937 PWs) bands (ev): -48.7978 -48.7978 -48.7975 -48.7975 -20.8536 -20.8536 -20.8517 -20.8517 -20.6872 -20.6872 -20.6831 -20.6831 -20.6584 -20.6584 -20.6573 -20.6573 -8.5184 -8.5184 0.3909 0.3909 0.8990 0.8990 1.4983 1.4983 6.3755 6.3755 7.5103 7.5103 8.8931 8.8931 9.3674 9.3674 k = 0.5948 0.0149 0.3590 ( 4939 PWs) bands (ev): -48.7979 -48.7979 -48.7974 -48.7974 -20.8539 -20.8539 -20.8518 -20.8518 -20.6877 -20.6877 -20.6833 -20.6833 -20.6580 -20.6580 -20.6568 -20.6568 -8.5158 -8.5158 0.4140 0.4140 0.8635 0.8635 1.4867 1.4867 6.3217 6.3217 7.5690 7.5690 8.9206 8.9206 9.4439 9.4439 k = 0.5991 0.0025 0.3660 ( 4943 PWs) bands (ev): -48.7979 -48.7979 -48.7974 -48.7974 -20.8541 -20.8541 -20.8519 -20.8519 -20.6882 -20.6882 -20.6834 -20.6834 -20.6577 -20.6577 -20.6563 -20.6563 -8.5134 -8.5134 0.4350 0.4350 0.8324 0.8324 1.4756 1.4756 6.2688 6.2688 7.6182 7.6182 8.9585 8.9585 9.5191 9.5191 k = 0.6034-0.0100 0.3731 ( 4946 PWs) bands (ev): -48.7979 -48.7979 -48.7974 -48.7974 -20.8544 -20.8544 -20.8519 -20.8519 -20.6887 -20.6887 -20.6836 -20.6836 -20.6575 -20.6575 -20.6557 -20.6557 -8.5112 -8.5112 0.4526 0.4526 0.8070 0.8070 1.4650 1.4650 6.2174 6.2174 7.6565 7.6565 9.0070 9.0070 9.5920 9.5920 k = 0.6078-0.0224 0.3801 ( 4942 PWs) bands (ev): -48.7980 -48.7980 -48.7973 -48.7973 -20.8546 -20.8546 -20.8519 -20.8519 -20.6892 -20.6892 -20.6836 -20.6836 -20.6573 -20.6573 -20.6552 -20.6552 -8.5092 -8.5092 0.4653 0.4653 0.7891 0.7891 1.4550 1.4550 6.1680 6.1680 7.6833 7.6833 9.0653 9.0653 9.6618 9.6618 k = 0.6121-0.0348 0.3871 ( 4940 PWs) bands (ev): -48.7980 -48.7980 -48.7973 -48.7973 -20.8549 -20.8549 -20.8518 -20.8518 -20.6896 -20.6896 -20.6837 -20.6837 -20.6571 -20.6571 -20.6548 -20.6548 -8.5075 -8.5075 0.4716 0.4716 0.7800 0.7800 1.4455 1.4455 6.1209 6.1209 7.6993 7.6993 9.1304 9.1304 9.7276 9.7276 k = 0.6164-0.0473 0.3942 ( 4936 PWs) bands (ev): -48.7980 -48.7980 -48.7973 -48.7973 -20.8551 -20.8551 -20.8518 -20.8518 -20.6900 -20.6900 -20.6837 -20.6837 -20.6570 -20.6570 -20.6543 -20.6543 -8.5060 -8.5060 0.4709 0.4709 0.7804 0.7804 1.4368 1.4368 6.0762 6.0762 7.7056 7.7056 9.1976 9.1976 9.7885 9.7885 k = 0.6207-0.0597 0.4012 ( 4938 PWs) bands (ev): -48.7981 -48.7981 -48.7972 -48.7972 -20.8554 -20.8554 -20.8517 -20.8517 -20.6904 -20.6904 -20.6836 -20.6836 -20.6569 -20.6569 -20.6538 -20.6538 -8.5048 -8.5048 0.4639 0.4639 0.7897 0.7897 1.4287 1.4287 6.0341 6.0341 7.7038 7.7038 9.2595 9.2595 9.8436 9.8436 k = 0.6250-0.0722 0.4082 ( 4930 PWs) bands (ev): -48.7981 -48.7981 -48.7972 -48.7972 -20.8556 -20.8556 -20.8516 -20.8516 -20.6908 -20.6908 -20.6836 -20.6836 -20.6569 -20.6569 -20.6534 -20.6534 -8.5040 -8.5040 0.4522 0.4522 0.8062 0.8062 1.4215 1.4215 5.9947 5.9947 7.6956 7.6956 9.3063 9.3063 9.8816 9.8816 k = 0.6250-0.0722 0.4082 ( 4930 PWs) bands (ev): -48.7981 -48.7981 -48.7972 -48.7972 -20.8556 -20.8556 -20.8516 -20.8516 -20.6908 -20.6908 -20.6836 -20.6836 -20.6569 -20.6569 -20.6534 -20.6534 -8.5040 -8.5040 0.4522 0.4522 0.8062 0.8062 1.4215 1.4215 5.9947 5.9947 7.6956 7.6956 9.3063 9.3063 9.8816 9.8816 k = 0.6176-0.0679 0.4203 ( 4937 PWs) bands (ev): -48.7981 -48.7981 -48.7972 -48.7972 -20.8556 -20.8556 -20.8516 -20.8516 -20.6908 -20.6908 -20.6836 -20.6836 -20.6569 -20.6569 -20.6534 -20.6534 -8.5039 -8.5039 0.4530 0.4530 0.8064 0.8064 1.4195 1.4195 5.9979 5.9979 7.6977 7.6977 9.3023 9.3023 9.7711 9.7711 k = 0.6103-0.0637 0.4323 ( 4941 PWs) bands (ev): -48.7981 -48.7981 -48.7972 -48.7972 -20.8556 -20.8556 -20.8516 -20.8516 -20.6908 -20.6908 -20.6836 -20.6836 -20.6569 -20.6569 -20.6534 -20.6534 -8.5038 -8.5038 0.4551 0.4551 0.8070 0.8070 1.4136 1.4136 6.0071 6.0071 7.7041 7.7041 9.2904 9.2904 9.6543 9.6543 k = 0.6029-0.0594 0.4443 ( 4946 PWs) bands (ev): -48.7981 -48.7981 -48.7972 -48.7972 -20.8556 -20.8556 -20.8517 -20.8517 -20.6907 -20.6907 -20.6837 -20.6837 -20.6569 -20.6569 -20.6535 -20.6535 -8.5036 -8.5036 0.4586 0.4586 0.8079 0.8079 1.4040 1.4040 6.0221 6.0221 7.7148 7.7148 9.2707 9.2707 9.5402 9.5402 k = 0.5956-0.0552 0.4563 ( 4946 PWs) bands (ev): -48.7981 -48.7981 -48.7972 -48.7972 -20.8556 -20.8556 -20.8517 -20.8517 -20.6907 -20.6907 -20.6838 -20.6838 -20.6569 -20.6569 -20.6535 -20.6535 -8.5033 -8.5033 0.4635 0.4635 0.8090 0.8090 1.3910 1.3910 6.0426 6.0426 7.7301 7.7301 9.2434 9.2434 9.4296 9.4296 k = 0.5882-0.0509 0.4683 ( 4943 PWs) bands (ev): -48.7981 -48.7981 -48.7972 -48.7972 -20.8555 -20.8555 -20.8518 -20.8518 -20.6906 -20.6906 -20.6840 -20.6840 -20.6568 -20.6568 -20.6535 -20.6535 -8.5030 -8.5030 0.4697 0.4697 0.8103 0.8103 1.3750 1.3750 6.0677 6.0677 7.7501 7.7501 9.2084 9.2084 9.3235 9.3235 k = 0.5809-0.0467 0.4803 ( 4941 PWs) bands (ev): -48.7981 -48.7981 -48.7972 -48.7972 -20.8554 -20.8554 -20.8518 -20.8518 -20.6904 -20.6904 -20.6841 -20.6841 -20.6567 -20.6567 -20.6535 -20.6535 -8.5026 -8.5026 0.4773 0.4773 0.8116 0.8116 1.3564 1.3564 6.0967 6.0967 7.7752 7.7752 9.1633 9.1633 9.2253 9.2253 k = 0.5735-0.0425 0.4923 ( 4941 PWs) bands (ev): -48.7980 -48.7980 -48.7973 -48.7973 -20.8554 -20.8554 -20.8519 -20.8519 -20.6903 -20.6903 -20.6843 -20.6843 -20.6566 -20.6566 -20.6536 -20.6536 -8.5022 -8.5022 0.4860 0.4860 0.8127 0.8127 1.3359 1.3359 6.1286 6.1286 7.8055 7.8055 9.0967 9.0967 9.1474 9.1474 k = 0.5662-0.0382 0.5043 ( 4945 PWs) bands (ev): -48.7980 -48.7980 -48.7973 -48.7973 -20.8553 -20.8553 -20.8520 -20.8520 -20.6901 -20.6901 -20.6845 -20.6845 -20.6565 -20.6565 -20.6537 -20.6537 -8.5017 -8.5017 0.4959 0.4959 0.8134 0.8134 1.3140 1.3140 6.1623 6.1623 7.8416 7.8416 9.0102 9.0102 9.0892 9.0892 k = 0.5588-0.0340 0.5163 ( 4947 PWs) bands (ev): -48.7980 -48.7980 -48.7973 -48.7973 -20.8553 -20.8553 -20.8521 -20.8521 -20.6900 -20.6900 -20.6848 -20.6848 -20.6564 -20.6564 -20.6537 -20.6537 -8.5012 -8.5012 0.5068 0.5068 0.8134 0.8134 1.2917 1.2917 6.1967 6.1967 7.8838 7.8838 8.9223 8.9223 9.0334 9.0334 k = 0.5515-0.0297 0.5283 ( 4945 PWs) bands (ev): -48.7980 -48.7980 -48.7974 -48.7974 -20.8552 -20.8552 -20.8522 -20.8522 -20.6898 -20.6898 -20.6850 -20.6850 -20.6563 -20.6563 -20.6538 -20.6538 -8.5007 -8.5007 0.5186 0.5186 0.8124 0.8124 1.2696 1.2696 6.2305 6.2305 7.9324 7.9324 8.8384 8.8384 8.9756 8.9756 k = 0.5441-0.0255 0.5403 ( 4945 PWs) bands (ev): -48.7979 -48.7979 -48.7974 -48.7974 -20.8550 -20.8550 -20.8524 -20.8524 -20.6895 -20.6895 -20.6853 -20.6853 -20.6561 -20.6561 -20.6539 -20.6539 -8.5002 -8.5002 0.5311 0.5311 0.8101 0.8101 1.2487 1.2487 6.2626 6.2626 7.9877 7.9877 8.7598 8.7598 8.9156 8.9156 k = 0.5368-0.0212 0.5523 ( 4950 PWs) bands (ev): -48.7979 -48.7979 -48.7974 -48.7974 -20.8549 -20.8549 -20.8525 -20.8525 -20.6893 -20.6893 -20.6856 -20.6856 -20.6559 -20.6559 -20.6541 -20.6541 -8.4997 -8.4997 0.5439 0.5439 0.8064 0.8064 1.2297 1.2297 6.2917 6.2917 8.0499 8.0499 8.6874 8.6874 8.8538 8.8538 k = 0.5294-0.0170 0.5643 ( 4946 PWs) bands (ev): -48.7979 -48.7979 -48.7975 -48.7975 -20.8548 -20.8548 -20.8526 -20.8526 -20.6891 -20.6891 -20.6858 -20.6858 -20.6557 -20.6557 -20.6542 -20.6542 -8.4993 -8.4993 0.5566 0.5566 0.8012 0.8012 1.2135 1.2135 6.3168 6.3168 8.1189 8.1189 8.6218 8.6218 8.7905 8.7905 k = 0.5221-0.0127 0.5764 ( 4948 PWs) bands (ev): -48.7978 -48.7978 -48.7975 -48.7975 -20.8547 -20.8547 -20.8528 -20.8528 -20.6889 -20.6889 -20.6861 -20.6861 -20.6556 -20.6556 -20.6543 -20.6543 -8.4989 -8.4989 0.5686 0.5686 0.7950 0.7950 1.2006 1.2006 6.3372 6.3372 8.1939 8.1939 8.5637 8.5637 8.7266 8.7266 k = 0.5147-0.0085 0.5884 ( 4943 PWs) bands (ev): -48.7978 -48.7978 -48.7976 -48.7976 -20.8546 -20.8546 -20.8529 -20.8529 -20.6887 -20.6887 -20.6863 -20.6863 -20.6553 -20.6553 -20.6545 -20.6545 -8.4986 -8.4986 0.5788 0.5788 0.7885 0.7885 1.1914 1.1914 6.3520 6.3520 8.2727 8.2727 8.5152 8.5152 8.6628 8.6628 k = 0.5074-0.0042 0.6004 ( 4941 PWs) bands (ev): -48.7977 -48.7977 -48.7976 -48.7976 -20.8545 -20.8545 -20.8529 -20.8529 -20.6885 -20.6885 -20.6865 -20.6865 -20.6552 -20.6552 -20.6547 -20.6547 -8.4984 -8.4984 0.5861 0.5861 0.7833 0.7833 1.1860 1.1860 6.3610 6.3610 8.3457 8.3457 8.4832 8.4832 8.6018 8.6018 k = 0.5000-0.0000 0.6124 ( 4916 PWs) bands (ev): -48.7976 -48.7976 -48.7976 -48.7976 -20.8544 -20.8544 -20.8529 -20.8529 -20.6883 -20.6883 -20.6864 -20.6864 -20.6549 -20.6549 -20.6547 -20.6547 -8.4983 -8.4983 0.5888 0.5888 0.7811 0.7811 1.1843 1.1843 6.3640 6.3640 8.3770 8.3770 8.4843 8.4843 8.5629 8.5629 k = 0.5000-0.0000 0.6124 ( 4916 PWs) bands (ev): -48.7976 -48.7976 -48.7976 -48.7976 -20.8544 -20.8544 -20.8529 -20.8529 -20.6883 -20.6883 -20.6864 -20.6864 -20.6549 -20.6549 -20.6547 -20.6547 -8.4983 -8.4983 0.5888 0.5888 0.7811 0.7811 1.1843 1.1843 6.3640 6.3640 8.3770 8.3770 8.4843 8.4843 8.5629 8.5629 k = 0.5000 0.0087 0.6000 ( 4940 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8545 -20.8545 -20.8530 -20.8530 -20.6884 -20.6884 -20.6865 -20.6865 -20.6550 -20.6550 -20.6548 -20.6548 -8.4985 -8.4985 0.5882 0.5882 0.7803 0.7803 1.1872 1.1872 6.3659 6.3659 8.3303 8.3303 8.5064 8.5064 8.5886 8.5886 k = 0.5000 0.0175 0.5876 ( 4942 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8545 -20.8545 -20.8530 -20.8530 -20.6884 -20.6884 -20.6865 -20.6865 -20.6551 -20.6551 -20.6549 -20.6549 -8.4989 -8.4989 0.5861 0.5861 0.7784 0.7784 1.1955 1.1955 6.3716 6.3716 8.2484 8.2484 8.5228 8.5228 8.6576 8.6576 k = 0.5000 0.0262 0.5753 ( 4948 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8544 -20.8544 -20.8529 -20.8529 -20.6883 -20.6883 -20.6864 -20.6864 -20.6552 -20.6552 -20.6550 -20.6550 -8.4996 -8.4996 0.5818 0.5818 0.7767 0.7767 1.2086 1.2086 6.3812 6.3812 8.1600 8.1600 8.5336 8.5336 8.7407 8.7407 k = 0.5000 0.0350 0.5629 ( 4954 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8544 -20.8544 -20.8529 -20.8529 -20.6882 -20.6882 -20.6863 -20.6863 -20.6554 -20.6554 -20.6551 -20.6551 -8.5006 -8.5006 0.5745 0.5745 0.7770 0.7770 1.2257 1.2257 6.3945 6.3945 8.0695 8.0695 8.5451 8.5451 8.8264 8.8264 k = 0.5000 0.0437 0.5505 ( 4950 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8543 -20.8543 -20.8528 -20.8528 -20.6881 -20.6881 -20.6861 -20.6861 -20.6556 -20.6556 -20.6553 -20.6553 -8.5019 -8.5019 0.5635 0.5635 0.7808 0.7808 1.2457 1.2457 6.4117 6.4117 7.9782 7.9782 8.5587 8.5587 8.9112 8.9112 k = 0.5000 0.0525 0.5381 ( 4946 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8542 -20.8542 -20.8527 -20.8527 -20.6879 -20.6879 -20.6860 -20.6860 -20.6558 -20.6558 -20.6555 -20.6555 -8.5034 -8.5034 0.5484 0.5484 0.7891 0.7891 1.2680 1.2680 6.4328 6.4328 7.8865 7.8865 8.5744 8.5744 8.9931 8.9931 k = 0.5000 0.0612 0.5258 ( 4952 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8541 -20.8541 -20.8527 -20.8527 -20.6877 -20.6877 -20.6858 -20.6858 -20.6561 -20.6561 -20.6557 -20.6557 -8.5052 -8.5052 0.5297 0.5297 0.8022 0.8022 1.2918 1.2918 6.4577 6.4577 7.7946 7.7946 8.5923 8.5923 9.0700 9.0700 k = 0.5000 0.0700 0.5134 ( 4948 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8540 -20.8540 -20.8526 -20.8526 -20.6875 -20.6875 -20.6855 -20.6855 -20.6564 -20.6564 -20.6560 -20.6560 -8.5072 -8.5072 0.5080 0.5080 0.8200 0.8200 1.3164 1.3164 6.4865 6.4865 7.7026 7.7026 8.6121 8.6121 9.1394 9.1394 k = 0.5000 0.0787 0.5010 ( 4942 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8539 -20.8539 -20.8524 -20.8524 -20.6872 -20.6872 -20.6852 -20.6852 -20.6567 -20.6567 -20.6563 -20.6563 -8.5094 -8.5094 0.4840 0.4840 0.8420 0.8420 1.3416 1.3416 6.5192 6.5192 7.6106 7.6106 8.6334 8.6334 9.1983 9.1983 k = 0.5000 0.0875 0.4887 ( 4942 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8537 -20.8537 -20.8523 -20.8523 -20.6869 -20.6869 -20.6849 -20.6849 -20.6571 -20.6571 -20.6566 -20.6566 -8.5118 -8.5118 0.4586 0.4586 0.8678 0.8678 1.3668 1.3668 6.5558 6.5558 7.5185 7.5185 8.6559 8.6559 9.2427 9.2427 k = 0.5000 0.0962 0.4763 ( 4948 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8536 -20.8536 -20.8522 -20.8522 -20.6866 -20.6866 -20.6846 -20.6846 -20.6576 -20.6576 -20.6570 -20.6570 -8.5144 -8.5144 0.4322 0.4322 0.8969 0.8969 1.3918 1.3918 6.5963 6.5963 7.4263 7.4263 8.6792 8.6792 9.2687 9.2687 k = 0.5000 0.1050 0.4639 ( 4942 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8534 -20.8534 -20.8521 -20.8521 -20.6862 -20.6862 -20.6843 -20.6843 -20.6580 -20.6580 -20.6574 -20.6574 -8.5171 -8.5171 0.4054 0.4054 0.9289 0.9289 1.4164 1.4164 6.6407 6.6407 7.3341 7.3341 8.7028 8.7028 9.2734 9.2734 k = 0.5000 0.1137 0.4515 ( 4942 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8532 -20.8532 -20.8519 -20.8519 -20.6859 -20.6859 -20.6839 -20.6839 -20.6585 -20.6585 -20.6579 -20.6579 -8.5199 -8.5199 0.3785 0.3785 0.9635 0.9635 1.4404 1.4404 6.6888 6.6888 7.2419 7.2419 8.7261 8.7261 9.2562 9.2562 k = 0.5000 0.1225 0.4392 ( 4942 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8531 -20.8531 -20.8518 -20.8518 -20.6855 -20.6855 -20.6834 -20.6834 -20.6590 -20.6590 -20.6584 -20.6584 -8.5228 -8.5228 0.3519 0.3519 1.0003 1.0003 1.4637 1.4637 6.7407 6.7407 7.1499 7.1499 8.7485 8.7485 9.2193 9.2193 k = 0.5000 0.1312 0.4268 ( 4944 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8529 -20.8529 -20.8517 -20.8517 -20.6850 -20.6850 -20.6830 -20.6830 -20.6596 -20.6596 -20.6589 -20.6589 -8.5258 -8.5258 0.3257 0.3257 1.0390 1.0390 1.4863 1.4863 6.7961 6.7961 7.0584 7.0584 8.7693 8.7693 9.1670 9.1670 k = 0.5000 0.1400 0.4144 ( 4950 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8527 -20.8527 -20.8515 -20.8515 -20.6846 -20.6846 -20.6825 -20.6825 -20.6602 -20.6602 -20.6594 -20.6594 -8.5288 -8.5288 0.3002 0.3002 1.0791 1.0791 1.5080 1.5080 6.8537 6.8537 6.9687 6.9687 8.7879 8.7879 9.1045 9.1045 k = 0.5000 0.1487 0.4021 ( 4946 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8525 -20.8525 -20.8514 -20.8514 -20.6841 -20.6841 -20.6820 -20.6820 -20.6608 -20.6608 -20.6600 -20.6600 -8.5318 -8.5318 0.2755 0.2755 1.1202 1.1202 1.5289 1.5289 6.8677 6.8677 6.9269 6.9269 8.8034 8.8034 9.0361 9.0361 k = 0.5000 0.1575 0.3897 ( 4946 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8523 -20.8523 -20.8512 -20.8512 -20.6835 -20.6835 -20.6815 -20.6815 -20.6614 -20.6614 -20.6606 -20.6606 -8.5348 -8.5348 0.2517 0.2517 1.1621 1.1621 1.5489 1.5489 6.7830 6.7830 6.9883 6.9883 8.8147 8.8147 8.9659 8.9659 k = 0.5000 0.1662 0.3773 ( 4946 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8522 -20.8522 -20.8511 -20.8511 -20.6830 -20.6830 -20.6810 -20.6810 -20.6621 -20.6621 -20.6612 -20.6612 -8.5377 -8.5377 0.2291 0.2291 1.2041 1.2041 1.5682 1.5682 6.6953 6.6953 7.0573 7.0573 8.8197 8.8197 8.8976 8.8976 k = 0.5000 0.1750 0.3649 ( 4950 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8520 -20.8520 -20.8510 -20.8510 -20.6824 -20.6824 -20.6804 -20.6804 -20.6628 -20.6628 -20.6619 -20.6619 -8.5406 -8.5406 0.2076 0.2076 1.2458 1.2458 1.5867 1.5867 6.6091 6.6091 7.1299 7.1299 8.8051 8.8051 8.8459 8.8459 k = 0.5000 0.1837 0.3526 ( 4952 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8518 -20.8518 -20.8509 -20.8509 -20.6818 -20.6818 -20.6798 -20.6798 -20.6635 -20.6635 -20.6625 -20.6625 -8.5433 -8.5433 0.1875 0.1875 1.2867 1.2867 1.6046 1.6046 6.5252 6.5252 7.2055 7.2055 8.7514 8.7514 8.8307 8.8307 k = 0.5000 0.1925 0.3402 ( 4952 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8517 -20.8517 -20.8507 -20.8507 -20.6812 -20.6812 -20.6792 -20.6792 -20.6642 -20.6642 -20.6632 -20.6632 -8.5460 -8.5460 0.1687 0.1687 1.3261 1.3261 1.6220 1.6220 6.4443 6.4443 7.2838 7.2838 8.6918 8.6918 8.8191 8.8191 k = 0.5000 0.2012 0.3278 ( 4948 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8515 -20.8515 -20.8506 -20.8506 -20.6806 -20.6806 -20.6786 -20.6786 -20.6650 -20.6650 -20.6639 -20.6639 -8.5485 -8.5485 0.1513 0.1513 1.3635 1.3635 1.6390 1.6390 6.3670 6.3670 7.3645 7.3645 8.6356 8.6356 8.8020 8.8020 k = 0.5000 0.2099 0.3155 ( 4944 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8513 -20.8513 -20.8505 -20.8505 -20.6799 -20.6799 -20.6779 -20.6779 -20.6657 -20.6657 -20.6645 -20.6645 -8.5508 -8.5508 0.1354 0.1354 1.3983 1.3983 1.6556 1.6556 6.2940 6.2940 7.4473 7.4473 8.5840 8.5840 8.7783 8.7783 k = 0.5000 0.2187 0.3031 ( 4936 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8511 -20.8511 -20.8504 -20.8504 -20.6792 -20.6792 -20.6772 -20.6772 -20.6664 -20.6664 -20.6652 -20.6652 -8.5530 -8.5530 0.1211 0.1211 1.4298 1.4298 1.6720 1.6720 6.2262 6.2262 7.5316 7.5316 8.5375 8.5375 8.7474 8.7474 k = 0.5000 0.2274 0.2907 ( 4932 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8510 -20.8510 -20.8503 -20.8503 -20.6785 -20.6785 -20.6766 -20.6766 -20.6671 -20.6671 -20.6659 -20.6659 -8.5549 -8.5549 0.1084 0.1084 1.4577 1.4577 1.6881 1.6881 6.1641 6.1641 7.6171 7.6171 8.4963 8.4963 8.7094 8.7094 k = 0.5000 0.2362 0.2784 ( 4932 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8509 -20.8509 -20.8502 -20.8502 -20.6778 -20.6778 -20.6759 -20.6759 -20.6679 -20.6679 -20.6667 -20.6667 -8.5566 -8.5566 0.0972 0.0972 1.4816 1.4816 1.7036 1.7036 6.1086 6.1086 7.7032 7.7032 8.4606 8.4606 8.6646 8.6646 k = 0.5000 0.2449 0.2660 ( 4928 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8508 -20.8508 -20.8502 -20.8502 -20.6771 -20.6771 -20.6752 -20.6752 -20.6687 -20.6687 -20.6674 -20.6674 -8.5581 -8.5581 0.0878 0.0878 1.5015 1.5015 1.7182 1.7182 6.0602 6.0602 7.7891 7.7891 8.4304 8.4304 8.6135 8.6135 k = 0.5000 0.2537 0.2536 ( 4930 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8507 -20.8507 -20.8501 -20.8501 -20.6764 -20.6764 -20.6745 -20.6745 -20.6694 -20.6694 -20.6681 -20.6681 -8.5593 -8.5593 0.0800 0.0800 1.5173 1.5173 1.7312 1.7312 6.0197 6.0197 7.8738 7.8738 8.4058 8.4058 8.5572 8.5572 k = 0.5000 0.2624 0.2412 ( 4930 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8506 -20.8506 -20.8501 -20.8501 -20.6757 -20.6757 -20.6738 -20.6738 -20.6701 -20.6701 -20.6688 -20.6688 -8.5603 -8.5603 0.0739 0.0739 1.5293 1.5293 1.7422 1.7422 5.9876 5.9876 7.9556 7.9556 8.3866 8.3866 8.4973 8.4973 k = 0.5000 0.2712 0.2289 ( 4926 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8505 -20.8505 -20.8500 -20.8500 -20.6751 -20.6751 -20.6731 -20.6731 -20.6708 -20.6708 -20.6695 -20.6695 -8.5610 -8.5610 0.0696 0.0696 1.5376 1.5376 1.7506 1.7506 5.9643 5.9643 8.0313 8.0313 8.3729 8.3729 8.4373 8.4373 k = 0.5000 0.2799 0.2165 ( 4930 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8505 -20.8505 -20.8500 -20.8500 -20.6746 -20.6746 -20.6725 -20.6725 -20.6713 -20.6713 -20.6701 -20.6701 -8.5614 -8.5614 0.0670 0.0670 1.5425 1.5425 1.7558 1.7558 5.9501 5.9501 8.0925 8.0925 8.3644 8.3644 8.3857 8.3857 k = 0.5000 0.2887 0.2041 ( 4940 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8505 -20.8505 -20.8501 -20.8501 -20.6744 -20.6744 -20.6723 -20.6723 -20.6716 -20.6716 -20.6704 -20.6704 -8.5616 -8.5616 0.0661 0.0661 1.5441 1.5441 1.7575 1.7575 5.9454 5.9454 8.1190 8.1190 8.3591 8.3591 8.3650 8.3650 k = 0.5000 0.2887 0.2041 ( 4940 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8505 -20.8505 -20.8501 -20.8501 -20.6744 -20.6744 -20.6723 -20.6723 -20.6716 -20.6716 -20.6704 -20.6704 -8.5616 -8.5616 0.0661 0.0661 1.5441 1.5441 1.7575 1.7575 5.9454 5.9454 8.1190 8.1190 8.3591 8.3591 8.3650 8.3650 k = 0.4957 0.2862 0.2182 ( 4929 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8505 -20.8505 -20.8500 -20.8500 -20.6745 -20.6745 -20.6725 -20.6725 -20.6713 -20.6713 -20.6701 -20.6701 -8.5614 -8.5614 0.0669 0.0669 1.5426 1.5426 1.7558 1.7558 5.9500 5.9500 8.0932 8.0932 8.3643 8.3643 8.3851 8.3851 k = 0.4914 0.2837 0.2323 ( 4925 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8505 -20.8505 -20.8500 -20.8500 -20.6750 -20.6750 -20.6731 -20.6731 -20.6708 -20.6708 -20.6695 -20.6695 -8.5610 -8.5610 0.0695 0.0695 1.5378 1.5378 1.7508 1.7508 5.9637 5.9637 8.0333 8.0333 8.3725 8.3725 8.4357 8.4357 k = 0.4871 0.2812 0.2464 ( 4927 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8506 -20.8506 -20.8501 -20.8501 -20.6757 -20.6757 -20.6737 -20.6737 -20.6702 -20.6702 -20.6688 -20.6688 -8.5604 -8.5604 0.0737 0.0737 1.5297 1.5297 1.7427 1.7427 5.9864 5.9864 7.9591 7.9591 8.3858 8.3858 8.4947 8.4947 k = 0.4828 0.2787 0.2604 ( 4931 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8507 -20.8507 -20.8501 -20.8501 -20.6764 -20.6764 -20.6744 -20.6744 -20.6695 -20.6695 -20.6682 -20.6682 -8.5594 -8.5594 0.0796 0.0796 1.5181 1.5181 1.7320 1.7320 6.0176 6.0176 7.8788 7.8788 8.4042 8.4042 8.5540 8.5540 k = 0.4784 0.2762 0.2745 ( 4927 PWs) bands (ev): -48.7977 -48.7977 -48.7976 -48.7976 -20.8507 -20.8507 -20.8502 -20.8502 -20.6770 -20.6770 -20.6751 -20.6751 -20.6687 -20.6687 -20.6674 -20.6674 -8.5582 -8.5582 0.0872 0.0872 1.5027 1.5027 1.7193 1.7193 6.0569 6.0569 7.7957 7.7957 8.4278 8.4278 8.6100 8.6100 k = 0.4741 0.2737 0.2886 ( 4931 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8509 -20.8509 -20.8502 -20.8502 -20.6777 -20.6777 -20.6758 -20.6758 -20.6680 -20.6680 -20.6667 -20.6667 -8.5568 -8.5568 0.0963 0.0963 1.4833 1.4833 1.7052 1.7052 6.1037 6.1037 7.7116 7.7116 8.4565 8.4565 8.6612 8.6612 k = 0.4698 0.2713 0.3027 ( 4933 PWs) bands (ev): -48.7977 -48.7977 -48.7976 -48.7976 -20.8510 -20.8510 -20.8503 -20.8503 -20.6784 -20.6784 -20.6765 -20.6765 -20.6672 -20.6672 -20.6660 -20.6660 -8.5551 -8.5551 0.1072 0.1072 1.4598 1.4598 1.6903 1.6903 6.1573 6.1573 7.6277 7.6277 8.4901 8.4901 8.7066 8.7066 k = 0.4655 0.2688 0.3167 ( 4936 PWs) bands (ev): -48.7977 -48.7977 -48.7977 -48.7977 -20.8511 -20.8511 -20.8504 -20.8504 -20.6791 -20.6791 -20.6771 -20.6771 -20.6665 -20.6665 -20.6653 -20.6653 -8.5532 -8.5532 0.1195 0.1195 1.4322 1.4322 1.6751 1.6751 6.2166 6.2166 7.5452 7.5452 8.5285 8.5285 8.7458 8.7458 k = 0.4612 0.2663 0.3308 ( 4938 PWs) bands (ev): -48.7977 -48.7977 -48.7976 -48.7976 -20.8513 -20.8513 -20.8505 -20.8505 -20.6798 -20.6798 -20.6778 -20.6778 -20.6658 -20.6658 -20.6646 -20.6646 -8.5511 -8.5511 0.1335 0.1335 1.4008 1.4008 1.6600 1.6600 6.2805 6.2805 7.4652 7.4652 8.5716 8.5716 8.7786 8.7786 k = 0.4569 0.2638 0.3449 ( 4938 PWs) bands (ev): -48.7977 -48.7977 -48.7976 -48.7976 -20.8514 -20.8514 -20.8506 -20.8506 -20.6805 -20.6805 -20.6784 -20.6784 -20.6650 -20.6650 -20.6639 -20.6639 -8.5489 -8.5489 0.1489 0.1489 1.3658 1.3658 1.6451 1.6451 6.3472 6.3472 7.3890 7.3890 8.6191 8.6191 8.8051 8.8051 k = 0.4526 0.2613 0.3590 ( 4938 PWs) bands (ev): -48.7977 -48.7977 -48.7976 -48.7976 -20.8516 -20.8516 -20.8507 -20.8507 -20.6811 -20.6811 -20.6790 -20.6790 -20.6643 -20.6643 -20.6633 -20.6633 -8.5464 -8.5464 0.1658 0.1658 1.3278 1.3278 1.6305 1.6305 6.4147 6.4147 7.3185 7.3185 8.6708 8.6708 8.8256 8.8256 k = 0.4483 0.2588 0.3731 ( 4942 PWs) bands (ev): -48.7977 -48.7977 -48.7976 -48.7976 -20.8518 -20.8518 -20.8508 -20.8508 -20.6818 -20.6818 -20.6796 -20.6796 -20.6636 -20.6636 -20.6626 -20.6626 -8.5438 -8.5438 0.1840 0.1840 1.2872 1.2872 1.6161 1.6161 6.4795 6.4795 7.2566 7.2566 8.7262 8.7262 8.8408 8.8408 k = 0.4440 0.2563 0.3871 ( 4940 PWs) bands (ev): -48.7977 -48.7977 -48.7976 -48.7976 -20.8519 -20.8519 -20.8509 -20.8509 -20.6824 -20.6824 -20.6801 -20.6801 -20.6629 -20.6629 -20.6619 -20.6619 -8.5411 -8.5411 0.2036 0.2036 1.2447 1.2447 1.6021 1.6021 6.5366 6.5366 7.2077 7.2077 8.7842 8.7842 8.8525 8.8525 k = 0.4397 0.2538 0.4012 ( 4938 PWs) bands (ev): -48.7977 -48.7977 -48.7976 -48.7976 -20.8521 -20.8521 -20.8510 -20.8510 -20.6831 -20.6831 -20.6806 -20.6806 -20.6622 -20.6622 -20.6613 -20.6613 -8.5383 -8.5383 0.2243 0.2243 1.2009 1.2009 1.5883 1.5883 6.5790 6.5790 7.1782 7.1782 8.8352 8.8352 8.8707 8.8707 k = 0.4353 0.2513 0.4153 ( 4932 PWs) bands (ev): -48.7977 -48.7977 -48.7976 -48.7976 -20.8523 -20.8523 -20.8511 -20.8511 -20.6837 -20.6837 -20.6810 -20.6810 -20.6615 -20.6615 -20.6607 -20.6607 -8.5355 -8.5355 0.2462 0.2462 1.1561 1.1561 1.5747 1.5747 6.5996 6.5996 7.1744 7.1744 8.8510 8.8510 8.9244 8.9244 k = 0.4310 0.2489 0.4294 ( 4934 PWs) bands (ev): -48.7977 -48.7977 -48.7976 -48.7976 -20.8525 -20.8525 -20.8512 -20.8512 -20.6843 -20.6843 -20.6815 -20.6815 -20.6609 -20.6609 -20.6601 -20.6601 -8.5326 -8.5326 0.2691 0.2691 1.1111 1.1111 1.5613 1.5613 6.5951 6.5951 7.1985 7.1985 8.8542 8.8542 8.9921 8.9921 k = 0.4267 0.2464 0.4434 ( 4942 PWs) bands (ev): -48.7978 -48.7978 -48.7976 -48.7976 -20.8527 -20.8527 -20.8514 -20.8514 -20.6849 -20.6849 -20.6819 -20.6819 -20.6604 -20.6604 -20.6595 -20.6595 -8.5296 -8.5296 0.2929 0.2929 1.0662 1.0662 1.5482 1.5482 6.5694 6.5694 7.2455 7.2455 8.8557 8.8557 9.0638 9.0638 k = 0.4224 0.2439 0.4575 ( 4937 PWs) bands (ev): -48.7978 -48.7978 -48.7975 -48.7975 -20.8529 -20.8529 -20.8515 -20.8515 -20.6855 -20.6855 -20.6822 -20.6822 -20.6598 -20.6598 -20.6590 -20.6590 -8.5267 -8.5267 0.3172 0.3172 1.0220 1.0220 1.5352 1.5352 6.5295 6.5295 7.3070 7.3070 8.8582 8.8582 9.1378 9.1378 k = 0.4181 0.2414 0.4716 ( 4941 PWs) bands (ev): -48.7978 -48.7978 -48.7975 -48.7975 -20.8532 -20.8532 -20.8516 -20.8516 -20.6860 -20.6860 -20.6826 -20.6826 -20.6593 -20.6593 -20.6584 -20.6584 -8.5239 -8.5239 0.3419 0.3419 0.9790 0.9790 1.5226 1.5226 6.4814 6.4814 7.3753 7.3753 8.8639 8.8639 9.2136 9.2136 k = 0.4138 0.2389 0.4857 ( 4937 PWs) bands (ev): -48.7978 -48.7978 -48.7975 -48.7975 -20.8534 -20.8534 -20.8517 -20.8517 -20.6866 -20.6866 -20.6828 -20.6828 -20.6588 -20.6588 -20.6578 -20.6578 -8.5211 -8.5211 0.3666 0.3666 0.9377 0.9377 1.5103 1.5103 6.4293 6.4293 7.4446 7.4446 8.8749 8.8749 9.2904 9.2904 k = 0.4095 0.2364 0.4998 ( 4937 PWs) bands (ev): -48.7978 -48.7978 -48.7975 -48.7975 -20.8536 -20.8536 -20.8517 -20.8517 -20.6872 -20.6872 -20.6831 -20.6831 -20.6584 -20.6584 -20.6573 -20.6573 -8.5184 -8.5184 0.3909 0.3909 0.8990 0.8990 1.4983 1.4983 6.3755 6.3755 7.5103 7.5103 8.8931 8.8931 9.3674 9.3674 k = 0.4052 0.2339 0.5138 ( 4939 PWs) bands (ev): -48.7979 -48.7979 -48.7974 -48.7974 -20.8539 -20.8539 -20.8518 -20.8518 -20.6877 -20.6877 -20.6833 -20.6833 -20.6580 -20.6580 -20.6568 -20.6568 -8.5158 -8.5158 0.4140 0.4140 0.8635 0.8635 1.4867 1.4867 6.3217 6.3217 7.5690 7.5690 8.9206 8.9206 9.4439 9.4439 k = 0.4009 0.2314 0.5279 ( 4943 PWs) bands (ev): -48.7979 -48.7979 -48.7974 -48.7974 -20.8541 -20.8541 -20.8519 -20.8519 -20.6882 -20.6882 -20.6834 -20.6834 -20.6577 -20.6577 -20.6563 -20.6563 -8.5134 -8.5134 0.4350 0.4350 0.8324 0.8324 1.4756 1.4756 6.2688 6.2688 7.6182 7.6182 8.9585 8.9585 9.5191 9.5191 k = 0.3966 0.2289 0.5420 ( 4946 PWs) bands (ev): -48.7979 -48.7979 -48.7974 -48.7974 -20.8544 -20.8544 -20.8519 -20.8519 -20.6887 -20.6887 -20.6836 -20.6836 -20.6575 -20.6575 -20.6557 -20.6557 -8.5112 -8.5112 0.4526 0.4526 0.8070 0.8070 1.4650 1.4650 6.2174 6.2174 7.6565 7.6565 9.0070 9.0070 9.5920 9.5920 k = 0.3922 0.2265 0.5561 ( 4942 PWs) bands (ev): -48.7980 -48.7980 -48.7973 -48.7973 -20.8546 -20.8546 -20.8519 -20.8519 -20.6892 -20.6892 -20.6836 -20.6836 -20.6573 -20.6573 -20.6552 -20.6552 -8.5092 -8.5092 0.4653 0.4653 0.7891 0.7891 1.4550 1.4550 6.1680 6.1680 7.6833 7.6833 9.0653 9.0653 9.6618 9.6618 k = 0.3879 0.2240 0.5701 ( 4940 PWs) bands (ev): -48.7980 -48.7980 -48.7973 -48.7973 -20.8549 -20.8549 -20.8518 -20.8518 -20.6896 -20.6896 -20.6837 -20.6837 -20.6571 -20.6571 -20.6548 -20.6548 -8.5075 -8.5075 0.4716 0.4716 0.7800 0.7800 1.4455 1.4455 6.1209 6.1209 7.6993 7.6993 9.1304 9.1304 9.7276 9.7276 k = 0.3836 0.2215 0.5842 ( 4936 PWs) bands (ev): -48.7980 -48.7980 -48.7973 -48.7973 -20.8551 -20.8551 -20.8518 -20.8518 -20.6900 -20.6900 -20.6837 -20.6837 -20.6570 -20.6570 -20.6543 -20.6543 -8.5060 -8.5060 0.4709 0.4709 0.7804 0.7804 1.4368 1.4368 6.0762 6.0762 7.7056 7.7056 9.1976 9.1976 9.7885 9.7885 k = 0.3793 0.2190 0.5983 ( 4938 PWs) bands (ev): -48.7981 -48.7981 -48.7972 -48.7972 -20.8554 -20.8554 -20.8517 -20.8517 -20.6904 -20.6904 -20.6836 -20.6836 -20.6569 -20.6569 -20.6538 -20.6538 -8.5048 -8.5048 0.4639 0.4639 0.7897 0.7897 1.4287 1.4287 6.0341 6.0341 7.7038 7.7038 9.2595 9.2595 9.8436 9.8436 k = 0.3750 0.2165 0.6124 ( 4930 PWs) bands (ev): -48.7981 -48.7981 -48.7972 -48.7972 -20.8556 -20.8556 -20.8516 -20.8516 -20.6908 -20.6908 -20.6836 -20.6836 -20.6569 -20.6569 -20.6534 -20.6534 -8.5040 -8.5040 0.4522 0.4522 0.8062 0.8062 1.4215 1.4215 5.9947 5.9947 7.6956 7.6956 9.3063 9.3063 9.8816 9.8816 k = 0.6250-0.0722 0.4082 ( 4930 PWs) bands (ev): -48.7981 -48.7981 -48.7972 -48.7972 -20.8556 -20.8556 -20.8516 -20.8516 -20.6908 -20.6908 -20.6836 -20.6836 -20.6569 -20.6569 -20.6534 -20.6534 -8.5040 -8.5040 0.4522 0.4522 0.8062 0.8062 1.4215 1.4215 5.9947 5.9947 7.6956 7.6956 9.3063 9.3063 9.8816 9.8816 k = 0.6176-0.0849 0.4082 ( 4934 PWs) bands (ev): -48.7982 -48.7982 -48.7971 -48.7971 -20.8560 -20.8560 -20.8514 -20.8514 -20.6914 -20.6914 -20.6834 -20.6834 -20.6570 -20.6570 -20.6527 -20.6527 -8.5029 -8.5029 0.4294 0.4294 0.8405 0.8405 1.4101 1.4101 5.9308 5.9308 7.6712 7.6712 9.3672 9.3672 9.9018 9.9018 k = 0.6103-0.0976 0.4082 ( 4934 PWs) bands (ev): -48.7983 -48.7983 -48.7970 -48.7970 -20.8565 -20.8565 -20.8512 -20.8512 -20.6920 -20.6920 -20.6832 -20.6832 -20.6570 -20.6570 -20.6520 -20.6520 -8.5020 -8.5020 0.4069 0.4069 0.8763 0.8763 1.3995 1.3995 5.8683 5.8683 7.6368 7.6368 9.4277 9.4277 9.9360 9.9360 k = 0.6029-0.1104 0.4082 ( 4930 PWs) bands (ev): -48.7983 -48.7983 -48.7970 -48.7970 -20.8568 -20.8568 -20.8510 -20.8510 -20.6926 -20.6926 -20.6831 -20.6831 -20.6570 -20.6570 -20.6513 -20.6513 -8.5012 -8.5012 0.3851 0.3851 0.9129 0.9129 1.3897 1.3897 5.8075 5.8075 7.5949 7.5949 9.4874 9.4874 9.9852 9.9852 k = 0.5956-0.1231 0.4082 ( 4934 PWs) bands (ev): -48.7984 -48.7984 -48.7969 -48.7969 -20.8572 -20.8572 -20.8508 -20.8508 -20.6931 -20.6931 -20.6830 -20.6830 -20.6571 -20.6571 -20.6508 -20.6508 -8.5006 -8.5006 0.3643 0.3643 0.9495 0.9495 1.3809 1.3809 5.7485 5.7485 7.5476 7.5476 9.5461 9.5461 10.0473 10.0473 k = 0.5882-0.1358 0.4082 ( 4940 PWs) bands (ev): -48.7985 -48.7985 -48.7968 -48.7968 -20.8576 -20.8576 -20.8507 -20.8507 -20.6936 -20.6936 -20.6828 -20.6828 -20.6572 -20.6572 -20.6502 -20.6502 -8.5002 -8.5002 0.3446 0.3446 0.9857 0.9857 1.3733 1.3733 5.6916 5.6916 7.4973 7.4973 9.6034 9.6034 10.1199 10.1199 k = 0.5809-0.1486 0.4082 ( 4938 PWs) bands (ev): -48.7985 -48.7985 -48.7968 -48.7968 -20.8579 -20.8579 -20.8505 -20.8505 -20.6941 -20.6941 -20.6827 -20.6827 -20.6572 -20.6572 -20.6496 -20.6496 -8.4998 -8.4998 0.3262 0.3262 1.0208 1.0208 1.3669 1.3669 5.6371 5.6371 7.4460 7.4460 9.6588 9.6588 10.2009 10.2009 k = 0.5735-0.1613 0.4082 ( 4940 PWs) bands (ev): -48.7986 -48.7986 -48.7967 -48.7967 -20.8582 -20.8582 -20.8504 -20.8504 -20.6946 -20.6946 -20.6826 -20.6826 -20.6572 -20.6572 -20.6492 -20.6492 -8.4996 -8.4996 0.3091 0.3091 1.0541 1.0541 1.3619 1.3619 5.5851 5.5851 7.3953 7.3953 9.7120 9.7120 10.2881 10.2881 k = 0.5662-0.1741 0.4082 ( 4944 PWs) bands (ev): -48.7986 -48.7986 -48.7967 -48.7967 -20.8586 -20.8586 -20.8502 -20.8502 -20.6950 -20.6950 -20.6824 -20.6824 -20.6573 -20.6573 -20.6487 -20.6487 -8.4994 -8.4994 0.2935 0.2935 1.0850 1.0850 1.3586 1.3586 5.5362 5.5362 7.3466 7.3466 9.7622 9.7622 10.3797 10.3797 k = 0.5588-0.1868 0.4082 ( 4936 PWs) bands (ev): -48.7986 -48.7986 -48.7967 -48.7967 -20.8588 -20.8588 -20.8501 -20.8501 -20.6953 -20.6953 -20.6823 -20.6823 -20.6573 -20.6573 -20.6483 -20.6483 -8.4993 -8.4993 0.2794 0.2794 1.1127 1.1127 1.3572 1.3572 5.4908 5.4908 7.3009 7.3009 9.8092 9.8092 10.4739 10.4739 k = 0.5515-0.1995 0.4082 ( 4924 PWs) bands (ev): -48.7987 -48.7987 -48.7966 -48.7966 -20.8589 -20.8589 -20.8500 -20.8500 -20.6956 -20.6956 -20.6822 -20.6822 -20.6573 -20.6573 -20.6479 -20.6479 -8.4992 -8.4992 0.2669 0.2669 1.1369 1.1369 1.3577 1.3577 5.4492 5.4492 7.2592 7.2592 9.8523 9.8523 10.5685 10.5685 k = 0.5441-0.2123 0.4082 ( 4924 PWs) bands (ev): -48.7987 -48.7987 -48.7966 -48.7966 -20.8592 -20.8592 -20.8499 -20.8499 -20.6959 -20.6959 -20.6821 -20.6821 -20.6573 -20.6573 -20.6475 -20.6475 -8.4992 -8.4992 0.2559 0.2559 1.1569 1.1569 1.3601 1.3601 5.4119 5.4119 7.2220 7.2220 9.8910 9.8910 10.6612 10.6612 k = 0.5368-0.2250 0.4082 ( 4916 PWs) bands (ev): -48.7987 -48.7987 -48.7966 -48.7966 -20.8593 -20.8593 -20.8498 -20.8498 -20.6960 -20.6960 -20.6820 -20.6820 -20.6572 -20.6572 -20.6473 -20.6473 -8.4991 -8.4991 0.2466 0.2466 1.1727 1.1727 1.3642 1.3642 5.3794 5.3794 7.1899 7.1899 9.9247 9.9247 10.7492 10.7492 k = 0.5294-0.2377 0.4082 ( 4922 PWs) bands (ev): -48.7987 -48.7987 -48.7965 -48.7965 -20.8595 -20.8595 -20.8497 -20.8497 -20.6963 -20.6963 -20.6820 -20.6820 -20.6573 -20.6573 -20.6470 -20.6470 -8.4992 -8.4992 0.2389 0.2389 1.1845 1.1845 1.3692 1.3692 5.3521 5.3521 7.1632 7.1632 9.9531 9.9531 10.8285 10.8285 k = 0.5221-0.2505 0.4082 ( 4922 PWs) bands (ev): -48.7988 -48.7988 -48.7965 -48.7965 -20.8596 -20.8596 -20.8497 -20.8497 -20.6964 -20.6964 -20.6819 -20.6819 -20.6573 -20.6573 -20.6469 -20.6469 -8.4992 -8.4992 0.2329 0.2329 1.1929 1.1929 1.3745 1.3745 5.3304 5.3304 7.1422 7.1422 9.9756 9.9756 10.8948 10.8948 k = 0.5147-0.2632 0.4082 ( 4922 PWs) bands (ev): -48.7988 -48.7988 -48.7965 -48.7965 -20.8596 -20.8596 -20.8497 -20.8497 -20.6965 -20.6965 -20.6819 -20.6819 -20.6573 -20.6573 -20.6467 -20.6467 -8.4992 -8.4992 0.2286 0.2286 1.1983 1.1983 1.3789 1.3789 5.3147 5.3147 7.1271 7.1271 9.9920 9.9920 10.9438 10.9438 k = 0.5074-0.2759 0.4082 ( 4918 PWs) bands (ev): -48.7988 -48.7988 -48.7965 -48.7965 -20.8596 -20.8596 -20.8496 -20.8496 -20.6966 -20.6966 -20.6819 -20.6819 -20.6572 -20.6572 -20.6467 -20.6467 -8.4992 -8.4992 0.2261 0.2261 1.2013 1.2013 1.3819 1.3819 5.3051 5.3051 7.1180 7.1180 10.0020 10.0020 10.9734 10.9734 k = 0.5000-0.2887 0.4082 ( 4880 PWs) bands (ev): -48.7987 -48.7987 -48.7965 -48.7965 -20.8597 -20.8597 -20.8494 -20.8494 -20.6966 -20.6966 -20.6816 -20.6816 -20.6573 -20.6573 -20.6464 -20.6464 -8.4992 -8.4992 0.2252 0.2252 1.2023 1.2023 1.3830 1.3830 5.3019 5.3019 7.1149 7.1149 10.0053 10.0053 10.9832 10.9832 Writing output data file Na2Se.save init_run : 0.08s CPU 0.18s WALL ( 1 calls) electrons : 57.40s CPU 58.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 57.40s CPU 58.53s 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 : 0.00s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 312 calls) cegterg : 51.46s CPU 52.19s WALL ( 312 calls) Called by sum_band: Called by *egterg: h_psi : 34.47s CPU 34.96s WALL ( 4583 calls) s_psi : 0.39s CPU 0.42s WALL ( 4583 calls) g_psi : 0.10s CPU 0.10s WALL ( 3959 calls) cdiaghg : 17.04s CPU 17.30s WALL ( 4271 calls) cegterg:over : 1.61s CPU 1.61s WALL ( 3959 calls) cegterg:upda : 1.51s CPU 1.47s WALL ( 3959 calls) cegterg:last : 0.63s CPU 0.73s WALL ( 624 calls) cdiaghg:chol : 0.90s CPU 0.93s WALL ( 4271 calls) cdiaghg:inve : 0.59s CPU 0.52s WALL ( 4271 calls) cdiaghg:para : 0.84s CPU 0.96s WALL ( 8542 calls) Called by h_psi: h_psi:vloc : 33.21s CPU 33.73s WALL ( 4583 calls) h_psi:vnl : 1.17s CPU 1.16s WALL ( 4583 calls) add_vuspsi : 0.43s CPU 0.49s WALL ( 4583 calls) General routines calbec : 0.73s CPU 0.66s WALL ( 4583 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 31.41s CPU 31.78s WALL ( 299688 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.17s WALL ( 624 calls) Parallel routines fft_scatter : 10.90s CPU 11.19s WALL ( 299711 calls) PWSCF : 1m 7.81s CPU 1m17.96s WALL This run was terminated on: 20:55:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=